vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.09 23:58:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = iso-propyl-O-Al-O-100%SI + CH4 left
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 1.18 0.77 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Al 04Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 3 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: iso-propyl-O-Al-O-100%SI + CH4 left
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.353 0.013 0.330- 99 1.76 80 2.17 5 2.38 26 2.38 119 2.45
2 0.041 0.951 0.330- 97 1.90 76 2.10 5 2.38 58 2.38
3 0.916 0.826 0.246- 11 2.36 58 2.36 7 2.38 59 2.38
4 0.228 0.888 0.246- 5 2.36 33 2.36 31 2.38 7 2.38
5 0.197 0.982 0.288- 4 2.36 21 2.36 1 2.38 2 2.38
6 0.103 0.763 0.330- 94 1.36 33 2.38 11 2.38
7 0.072 0.857 0.205- 3 2.38 4 2.38
8 0.791 0.701 0.330- 74 1.56 60 2.38 11 2.38
9 0.666 0.576 0.246- 17 2.36 60 2.36 13 2.38 61 2.38
10 0.978 0.638 0.246- 11 2.36 41 2.36 39 2.38 13 2.38
11 0.947 0.732 0.288- 3 2.36 10 2.36 8 2.38 6 2.38
12 0.853 0.513 0.330- 71 1.44 41 2.38 17 2.38 124 2.54
13 0.822 0.607 0.205- 9 2.38 10 2.38
14 0.541 0.451 0.330- 88 1.60 86 2.06 112 2.07 62 2.38 17 2.38
15 0.416 0.326 0.246- 23 2.36 62 2.36 19 2.38 63 2.38
16 0.728 0.388 0.246- 17 2.36 49 2.36 47 2.38 19 2.38
17 0.697 0.482 0.288- 9 2.36 16 2.36 14 2.38 12 2.38
18 0.603 0.263 0.330- 85 1.65 84 2.09 23 2.38 49 2.38
19 0.572 0.357 0.205- 15 2.38 16 2.38
20 0.291 0.201 0.330- 83 2.04 98 2.05 121 2.16 64 2.38 23 2.38
21 0.166 0.076 0.246- 5 2.36 64 2.36 57 2.38 24 2.38
22 0.478 0.138 0.246- 23 2.36 26 2.36 24 2.38 55 2.38
23 0.447 0.232 0.288- 15 2.36 22 2.36 20 2.38 18 2.38
24 0.322 0.107 0.205- 21 2.38 22 2.38
25 0.541 0.951 0.246- 26 2.36 35 2.36 31 2.38 29 2.38
26 0.509 0.045 0.288- 22 2.36 25 2.36 1 2.38 54 2.38
27 0.853 0.013 0.246- 56 2.36 58 2.36 57 2.38 29 2.38
28 0.728 0.888 0.330- 65 1.49 58 2.38 35 2.38 107 2.50
29 0.697 0.982 0.205- 25 2.38 27 2.38
30 0.416 0.826 0.330- 78 1.82 96 2.12 33 2.38 35 2.38
31 0.384 0.920 0.205- 4 2.38 25 2.38
32 0.291 0.701 0.246- 33 2.36 43 2.36 39 2.38 37 2.38
33 0.259 0.795 0.288- 4 2.36 32 2.36 30 2.38 6 2.38
34 0.603 0.763 0.246- 35 2.36 60 2.36 59 2.38 37 2.38
35 0.572 0.857 0.288- 25 2.36 34 2.36 30 2.38 28 2.38
36 0.478 0.638 0.330- 77 1.90 87 2.02 43 2.38 60 2.38
37 0.447 0.732 0.205- 32 2.38 34 2.38
38 0.166 0.576 0.330- 91 1.92 92 1.92 93 2.09 43 2.38 41 2.38 116 2.65
39 0.134 0.670 0.205- 10 2.38 32 2.38
40 0.041 0.451 0.246- 41 2.36 51 2.36 47 2.38 45 2.38
41 0.009 0.545 0.288- 10 2.36 40 2.36 38 2.38 12 2.38
42 0.353 0.513 0.246- 43 2.36 62 2.36 61 2.38 45 2.38
43 0.322 0.607 0.288- 32 2.36 42 2.36 38 2.38 36 2.38
44 0.228 0.388 0.330- 90 1.47 62 2.38 51 2.38 115 2.63
45 0.197 0.482 0.205- 40 2.38 42 2.38
46 0.916 0.326 0.330- 72 1.69 123 2.32 49 2.38 51 2.38
47 0.884 0.420 0.205- 16 2.38 40 2.38
48 0.791 0.201 0.246- 49 2.36 56 2.36 55 2.38 53 2.38
49 0.759 0.295 0.288- 16 2.36 48 2.36 46 2.38 18 2.38
50 0.103 0.263 0.246- 51 2.36 64 2.36 63 2.38 53 2.38
51 0.072 0.357 0.288- 40 2.36 50 2.36 46 2.38 44 2.38
52 0.978 0.138 0.330- 69 1.36 64 2.38 56 2.38
53 0.947 0.232 0.205- 48 2.38 50 2.38
54 0.666 0.076 0.330- 67 1.68 56 2.38 26 2.38 109 2.47
55 0.634 0.170 0.205- 22 2.38 48 2.38
56 0.822 0.107 0.288- 27 2.36 48 2.36 52 2.38 54 2.38
57 0.009 0.045 0.205- 21 2.38 27 2.38
58 0.884 0.920 0.288- 3 2.36 27 2.36 2 2.38 28 2.38
59 0.759 0.795 0.205- 3 2.38 34 2.38
60 0.634 0.670 0.288- 9 2.36 34 2.36 8 2.38 36 2.38
61 0.509 0.545 0.205- 9 2.38 42 2.38
62 0.384 0.420 0.288- 15 2.36 42 2.36 14 2.38 44 2.38
63 0.259 0.295 0.205- 15 2.38 50 2.38
64 0.134 0.170 0.288- 21 2.36 50 2.36 20 2.38 52 2.38
65 0.744 0.855 0.370- 28 1.49 107 1.84 105 2.00
66 0.847 0.982 0.370- 122 1.89 105 2.00
67 0.744 0.105 0.370- 54 1.68 109 1.84 102 2.00
68 0.847 0.232 0.370- 123 1.89 102 2.00
69 0.949 0.130 0.370- 52 1.36 122 1.89 102 1.96
70 0.744 0.355 0.370- 111 1.84 103 2.00
71 0.847 0.482 0.370- 12 1.44 124 1.89 103 2.00
72 0.949 0.380 0.370- 46 1.69 123 1.89 103 1.96
73 0.744 0.605 0.370- 113 1.84 104 2.00
74 0.847 0.732 0.370- 8 1.56 125 1.89 104 2.00
75 0.949 0.630 0.370- 124 1.89 104 1.96
76 0.949 0.880 0.370- 125 1.89 105 1.96 2 2.10
77 0.411 0.688 0.370- 117 1.84 36 1.90 106 2.00
78 0.513 0.816 0.370- 30 1.82 107 1.89 106 2.00
79 0.615 0.714 0.370- 113 1.89 106 1.96
80 0.411 0.938 0.370- 119 1.84 108 2.00 1 2.17
81 0.513 0.066 0.370- 109 1.89 108 2.00
82 0.615 0.964 0.370- 107 1.89 108 1.96
83 0.411 0.188 0.370- 121 1.84 110 2.00 20 2.04
84 0.513 0.316 0.370- 111 1.89 110 2.00 18 2.09
85 0.615 0.214 0.370- 18 1.65 109 1.89 110 1.96
86 0.411 0.438 0.370- 112 1.80 115 1.84 14 2.06
87 0.513 0.566 0.370- 112 1.64 113 1.89 36 2.02
88 0.615 0.464 0.370- 112 1.37 14 1.60 111 1.89
89 0.078 0.271 0.370- 123 1.84 114 2.00
90 0.180 0.399 0.370- 44 1.47 115 1.89 114 2.00
91 0.078 0.521 0.370- 124 1.84 38 1.92 116 2.00
92 0.180 0.649 0.370- 117 1.89 38 1.92 116 2.00
93 0.282 0.547 0.370- 115 1.89 116 1.96 38 2.09
94 0.078 0.771 0.370- 6 1.36 125 1.84 118 2.00
95 0.180 0.899 0.370- 119 1.89 118 2.00
96 0.282 0.797 0.370- 117 1.89 118 1.96 30 2.12
97 0.078 0.021 0.370- 122 1.84 2 1.90 120 2.00
98 0.180 0.149 0.370- 121 1.89 120 2.00 20 2.05
99 0.282 0.047 0.370- 1 1.76 119 1.89 120 1.96
100 0.282 0.297 0.370- 121 1.89 114 1.96
101 0.485 0.424 0.441- 128 1.52 112 2.18
102 0.847 0.156 0.411- 69 1.96 67 2.00 68 2.00 109 2.78 122 2.79
103 0.847 0.406 0.411- 72 1.96 70 2.00 71 2.00 111 2.78 123 2.79
104 0.847 0.656 0.411- 75 1.96 73 2.00 74 2.00 113 2.78 124 2.79
105 0.847 0.906 0.411- 76 1.96 65 2.00 66 2.00 107 2.78 125 2.79
106 0.513 0.739 0.411- 79 1.96 77 2.00 78 2.00 117 2.78 113 2.79
107 0.624 0.878 0.396- 65 1.84 82 1.89 78 1.89 28 2.50 105 2.78 108 2.79
108 0.513 0.989 0.411- 82 1.96 80 2.00 81 2.00 119 2.78 107 2.79
109 0.624 0.128 0.396- 67 1.84 85 1.89 81 1.89 54 2.47 102 2.78 110 2.79
110 0.513 0.239 0.411- 85 1.96 83 2.00 84 2.00 121 2.78 109 2.79
111 0.624 0.378 0.396- 70 1.84 88 1.89 84 1.89 112 2.63 103 2.78
112 0.533 0.490 0.388- 88 1.37 87 1.64 86 1.80 14 2.07 101 2.18 111 2.63 113 2.75
113 0.624 0.628 0.396- 73 1.84 79 1.89 87 1.89 112 2.75 104 2.78 106 2.79
114 0.180 0.322 0.411- 100 1.96 89 2.00 90 2.00 123 2.78 121 2.79
115 0.291 0.461 0.396- 137 1.78 86 1.84 93 1.89 90 1.89 44 2.63 116 2.79
116 0.180 0.572 0.411- 93 1.96 91 2.00 92 2.00 38 2.65 124 2.78 115 2.79
117 0.291 0.711 0.396- 77 1.84 96 1.89 92 1.89 106 2.78 118 2.79
118 0.180 0.822 0.411- 96 1.96 94 2.00 95 2.00 125 2.78 117 2.79
119 0.291 0.961 0.396- 80 1.84 99 1.89 95 1.89 1 2.45 108 2.78 120 2.79
120 0.180 0.072 0.411- 99 1.96 97 2.00 98 2.00 122 2.78 119 2.79
121 0.291 0.211 0.396- 83 1.84 100 1.89 98 1.89 20 2.16 110 2.78 114 2.79
122 0.958 0.045 0.396- 97 1.84 69 1.89 66 1.89 120 2.78 102 2.79
123 0.958 0.295 0.396- 89 1.84 72 1.89 68 1.89 46 2.32 114 2.78 103 2.79
124 0.958 0.545 0.396- 91 1.84 75 1.89 71 1.89 12 2.54 116 2.78 104 2.79
125 0.958 0.795 0.396- 94 1.84 76 1.89 74 1.89 118 2.78 105 2.79
126 0.646 0.479 0.688- 130 1.09 132 1.09 131 1.09 138 1.09
127 0.349 0.492 0.490- 134 1.08 133 1.09 135 1.09 128 1.53
128 0.438 0.486 0.459- 136 1.09 137 1.09 101 1.52 127 1.53 129 1.54
129 0.491 0.470 0.500- 141 1.08 139 1.09 140 1.09 128 1.54
130 0.581 0.510 0.689- 126 1.09
131 0.616 0.427 0.699- 126 1.09
132 0.677 0.478 0.657- 126 1.09
133 0.305 0.440 0.496- 127 1.09
134 0.294 0.525 0.478- 127 1.08
135 0.387 0.514 0.518- 127 1.09
136 0.475 0.536 0.446- 128 1.09
137 0.366 0.463 0.442- 128 1.09 115 1.78
138 0.712 0.502 0.709- 126 1.09
139 0.521 0.519 0.515- 129 1.09
140 0.429 0.440 0.519- 129 1.09
141 0.557 0.442 0.495- 129 1.08
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.353203320 0.013368280 0.329859070
0.040703320 0.950868280 0.329859070
0.915703320 0.825868280 0.246312150
0.228203320 0.888368280 0.246312150
0.196953320 0.982118280 0.288085610
0.103203320 0.763368280 0.329859070
0.071953320 0.857118280 0.204538690
0.790703320 0.700868280 0.329859070
0.665703320 0.575868280 0.246312150
0.978203320 0.638368280 0.246312150
0.946953320 0.732118280 0.288085610
0.853203320 0.513368280 0.329859070
0.821953320 0.607118280 0.204538690
0.540703320 0.450868280 0.329859070
0.415703320 0.325868280 0.246312150
0.728203320 0.388368280 0.246312150
0.696953320 0.482118280 0.288085610
0.603203320 0.263368280 0.329859070
0.571953320 0.357118280 0.204538690
0.290703320 0.200868280 0.329859070
0.165703320 0.075868280 0.246312150
0.478203320 0.138368280 0.246312150
0.446953320 0.232118280 0.288085610
0.321953320 0.107118280 0.204538690
0.540703320 0.950868280 0.246312150
0.509453320 0.044618280 0.288085610
0.853203320 0.013368280 0.246312150
0.728203320 0.888368280 0.329859070
0.696953320 0.982118280 0.204538690
0.415703320 0.825868280 0.329859070
0.384453320 0.919618280 0.204538690
0.290703320 0.700868280 0.246312150
0.259453320 0.794618280 0.288085610
0.603203320 0.763368280 0.246312150
0.571953320 0.857118280 0.288085610
0.478203320 0.638368280 0.329859070
0.446953320 0.732118280 0.204538690
0.165703320 0.575868280 0.329859070
0.134453320 0.669618280 0.204538690
0.040703320 0.450868280 0.246312150
0.009453320 0.544618280 0.288085610
0.353203320 0.513368280 0.246312150
0.321953320 0.607118280 0.288085610
0.228203320 0.388368280 0.329859070
0.196953320 0.482118280 0.204538690
0.915703320 0.325868280 0.329859070
0.884453320 0.419618280 0.204538690
0.790703320 0.200868280 0.246312150
0.759453320 0.294618280 0.288085610
0.103203320 0.263368280 0.246312150
0.071953320 0.357118280 0.288085610
0.978203320 0.138368280 0.329859070
0.946953320 0.232118280 0.204538690
0.665703320 0.075868280 0.329859070
0.634453320 0.169618280 0.204538690
0.821953320 0.107118280 0.288085610
0.009453320 0.044618280 0.204538690
0.884453320 0.919618280 0.288085610
0.759453320 0.794618280 0.204538690
0.634453320 0.669618280 0.288085610
0.509453320 0.544618280 0.204538690
0.384453320 0.419618280 0.288085610
0.259453320 0.294618280 0.204538690
0.134453320 0.169618280 0.288085610
0.744439350 0.854698960 0.369777560
0.846500200 0.982275020 0.369777560
0.744439350 0.104698960 0.369777560
0.846500200 0.232275020 0.369777560
0.948561050 0.130214170 0.369777560
0.744439350 0.354698960 0.369777560
0.846500200 0.482275020 0.369777560
0.948561050 0.380214170 0.369777560
0.744439350 0.604698960 0.369777560
0.846500200 0.732275020 0.369777560
0.948561050 0.630214170 0.369777560
0.948561050 0.880214170 0.369777560
0.411106020 0.688032290 0.369777560
0.513166870 0.815608350 0.369777560
0.615227710 0.713547500 0.369777560
0.411106020 0.938032290 0.369777560
0.513166870 0.065608350 0.369777560
0.615227710 0.963547500 0.369777560
0.411106020 0.188032290 0.369777560
0.513166870 0.315608350 0.369777560
0.615227710 0.213547500 0.369777560
0.411106020 0.438032290 0.369777560
0.513166870 0.565608350 0.369777560
0.615227710 0.463547500 0.369777560
0.077772690 0.271365630 0.369777560
0.179833530 0.398941680 0.369777560
0.077772690 0.521365630 0.369777560
0.179833530 0.648941680 0.369777560
0.281894380 0.546880840 0.369777560
0.077772690 0.771365630 0.369777560
0.179833530 0.898941680 0.369777560
0.281894380 0.796880840 0.369777560
0.077772690 0.021365630 0.369777560
0.179833530 0.148941680 0.369777560
0.281894380 0.046880840 0.369777560
0.281894380 0.296880840 0.369777560
0.484819450 0.424296900 0.441077720
0.846500200 0.155729380 0.410727320
0.846500200 0.405729380 0.410727320
0.846500200 0.655729380 0.410727320
0.846500200 0.905729380 0.410727320
0.513166870 0.739062720 0.410727320
0.624277980 0.877951600 0.395640140
0.513166870 0.989062720 0.410727320
0.624277980 0.127951600 0.395640140
0.513166870 0.239062720 0.410727320
0.624277980 0.377951600 0.395640140
0.532731820 0.490442980 0.388259410
0.624277980 0.627951600 0.395640140
0.179833530 0.322396050 0.410727320
0.290944650 0.461284940 0.395640140
0.179833530 0.572396050 0.410727320
0.290944650 0.711284940 0.395640140
0.179833530 0.822396050 0.410727320
0.290944650 0.961284940 0.395640140
0.179833530 0.072396050 0.410727320
0.290944650 0.211284940 0.395640140
0.957611310 0.044618270 0.395640140
0.957611310 0.294618270 0.395640140
0.957611310 0.544618270 0.395640140
0.957611310 0.794618270 0.395640140
0.646489150 0.479289770 0.688443060
0.349382620 0.491719230 0.489937140
0.438499250 0.485865640 0.458584740
0.490595670 0.470306560 0.499704320
0.580912850 0.510297510 0.689129530
0.615868340 0.426521190 0.698577760
0.677497780 0.477862480 0.657360460
0.304796410 0.439992190 0.496237310
0.294336380 0.524809640 0.478134030
0.386678890 0.514004820 0.518140840
0.474836570 0.535870050 0.445791810
0.365503360 0.462896400 0.442120880
0.711683310 0.502483750 0.708704590
0.520826890 0.519393560 0.514833450
0.428847920 0.440114190 0.518951810
0.556751150 0.441767090 0.495105470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.026727820 0.004237670 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.017334294 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.027061674 0.017334294 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026728 0.004238 0.000000 2.000000
0.000000 0.017334 0.000000 2.000000
0.026728 0.021572 0.000000 2.000000
-0.026728 0.013097 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 360
number of dos NEDOS = 301 number of ions NIONS = 141
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 1430 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 64 37 24 4 12
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 a.u.
SYSTEM = iso-propyl-O-Al-O-100%SI + CH4 left
POSCAR = iso-propyl-O-Al-O-100%SI + CH4 left
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.355E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 578.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.69E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.66 375.64
Fermi-wavevector in a.u.,A,eV,Ry = 0.686203 1.296736 6.406642 0.470875
Thomas-Fermi vector in A = 1.766364
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 71
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.02672782 0.00423767 0.00000000 0.222
0.00000000 0.01733429 0.00000000 0.222
0.02672782 0.02157196 0.00000000 0.222
-0.02672782 0.01309662 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.35320332 0.01336828 0.32985907
0.04070332 0.95086828 0.32985907
0.91570332 0.82586828 0.24631215
0.22820332 0.88836828 0.24631215
0.19695332 0.98211828 0.28808561
0.10320332 0.76336828 0.32985907
0.07195332 0.85711828 0.20453869
0.79070332 0.70086828 0.32985907
0.66570332 0.57586828 0.24631215
0.97820332 0.63836828 0.24631215
0.94695332 0.73211828 0.28808561
0.85320332 0.51336828 0.32985907
0.82195332 0.60711828 0.20453869
0.54070332 0.45086828 0.32985907
0.41570332 0.32586828 0.24631215
0.72820332 0.38836828 0.24631215
0.69695332 0.48211828 0.28808561
0.60320332 0.26336828 0.32985907
0.57195332 0.35711828 0.20453869
0.29070332 0.20086828 0.32985907
0.16570332 0.07586828 0.24631215
0.47820332 0.13836828 0.24631215
0.44695332 0.23211828 0.28808561
0.32195332 0.10711828 0.20453869
0.54070332 0.95086828 0.24631215
0.50945332 0.04461828 0.28808561
0.85320332 0.01336828 0.24631215
0.72820332 0.88836828 0.32985907
0.69695332 0.98211828 0.20453869
0.41570332 0.82586828 0.32985907
0.38445332 0.91961828 0.20453869
0.29070332 0.70086828 0.24631215
0.25945332 0.79461828 0.28808561
0.60320332 0.76336828 0.24631215
0.57195332 0.85711828 0.28808561
0.47820332 0.63836828 0.32985907
0.44695332 0.73211828 0.20453869
0.16570332 0.57586828 0.32985907
0.13445332 0.66961828 0.20453869
0.04070332 0.45086828 0.24631215
0.00945332 0.54461828 0.28808561
0.35320332 0.51336828 0.24631215
0.32195332 0.60711828 0.28808561
0.22820332 0.38836828 0.32985907
0.19695332 0.48211828 0.20453869
0.91570332 0.32586828 0.32985907
0.88445332 0.41961828 0.20453869
0.79070332 0.20086828 0.24631215
0.75945332 0.29461828 0.28808561
0.10320332 0.26336828 0.24631215
0.07195332 0.35711828 0.28808561
0.97820332 0.13836828 0.32985907
0.94695332 0.23211828 0.20453869
0.66570332 0.07586828 0.32985907
0.63445332 0.16961828 0.20453869
0.82195332 0.10711828 0.28808561
0.00945332 0.04461828 0.20453869
0.88445332 0.91961828 0.28808561
0.75945332 0.79461828 0.20453869
0.63445332 0.66961828 0.28808561
0.50945332 0.54461828 0.20453869
0.38445332 0.41961828 0.28808561
0.25945332 0.29461828 0.20453869
0.13445332 0.16961828 0.28808561
0.74443935 0.85469896 0.36977756
0.84650020 0.98227502 0.36977756
0.74443935 0.10469896 0.36977756
0.84650020 0.23227502 0.36977756
0.94856105 0.13021417 0.36977756
0.74443935 0.35469896 0.36977756
0.84650020 0.48227502 0.36977756
0.94856105 0.38021417 0.36977756
0.74443935 0.60469896 0.36977756
0.84650020 0.73227502 0.36977756
0.94856105 0.63021417 0.36977756
0.94856105 0.88021417 0.36977756
0.41110602 0.68803229 0.36977756
0.51316687 0.81560835 0.36977756
0.61522771 0.71354750 0.36977756
0.41110602 0.93803229 0.36977756
0.51316687 0.06560835 0.36977756
0.61522771 0.96354750 0.36977756
0.41110602 0.18803229 0.36977756
0.51316687 0.31560835 0.36977756
0.61522771 0.21354750 0.36977756
0.41110602 0.43803229 0.36977756
0.51316687 0.56560835 0.36977756
0.61522771 0.46354750 0.36977756
0.07777269 0.27136563 0.36977756
0.17983353 0.39894168 0.36977756
0.07777269 0.52136563 0.36977756
0.17983353 0.64894168 0.36977756
0.28189438 0.54688084 0.36977756
0.07777269 0.77136563 0.36977756
0.17983353 0.89894168 0.36977756
0.28189438 0.79688084 0.36977756
0.07777269 0.02136563 0.36977756
0.17983353 0.14894168 0.36977756
0.28189438 0.04688084 0.36977756
0.28189438 0.29688084 0.36977756
0.48481945 0.42429690 0.44107772
0.84650020 0.15572938 0.41072732
0.84650020 0.40572938 0.41072732
0.84650020 0.65572938 0.41072732
0.84650020 0.90572938 0.41072732
0.51316687 0.73906272 0.41072732
0.62427798 0.87795160 0.39564014
0.51316687 0.98906272 0.41072732
0.62427798 0.12795160 0.39564014
0.51316687 0.23906272 0.41072732
0.62427798 0.37795160 0.39564014
0.53273182 0.49044298 0.38825941
0.62427798 0.62795160 0.39564014
0.17983353 0.32239605 0.41072732
0.29094465 0.46128494 0.39564014
0.17983353 0.57239605 0.41072732
0.29094465 0.71128494 0.39564014
0.17983353 0.82239605 0.41072732
0.29094465 0.96128494 0.39564014
0.17983353 0.07239605 0.41072732
0.29094465 0.21128494 0.39564014
0.95761131 0.04461827 0.39564014
0.95761131 0.29461827 0.39564014
0.95761131 0.54461827 0.39564014
0.95761131 0.79461827 0.39564014
0.64648915 0.47928977 0.68844306
0.34938262 0.49171923 0.48993714
0.43849925 0.48586564 0.45858474
0.49059567 0.47030656 0.49970432
0.58091285 0.51029751 0.68912953
0.61586834 0.42652119 0.69857776
0.67749778 0.47786248 0.65736046
0.30479641 0.43999219 0.49623731
0.29433638 0.52480964 0.47813403
0.38667889 0.51400482 0.51814084
0.47483657 0.53587005 0.44579181
0.36550336 0.46289640 0.44212088
0.71168331 0.50248375 0.70870459
0.52082689 0.51939356 0.51483345
0.42884792 0.44011419 0.51895181
0.55675115 0.44176709 0.49510547
position of ions in cartesian coordinates (Angst):
4.36418199 0.25706807 10.79529778
-2.39142846 18.28491549 10.79529778
8.90215293 15.88120250 8.06105773
0.13751223 17.08305900 8.06105773
-0.53804881 18.88584374 9.42817776
-1.04030637 14.67934601 10.79529778
-1.71586742 16.48213075 6.69393771
7.72433432 13.47748951 10.79529778
6.54651572 11.07377652 8.06105773
10.25327502 12.27563302 8.06105773
9.57771398 14.07841776 9.42817776
9.07545641 9.87192003 10.79529778
8.39989537 11.67470477 6.69393771
5.36869711 8.67006353 10.79529778
4.19087850 6.26635054 8.06105773
7.89763781 7.46820704 8.06105773
7.22207676 9.27099178 9.42817776
6.71981920 5.06449405 10.79529778
6.04425816 6.86727879 6.69393771
3.01305990 3.86263755 10.79529778
1.83524129 1.45892456 8.06105773
5.54200060 2.66078106 8.06105773
4.86643955 4.46356580 9.42817776
3.68862094 2.05985281 6.69393771
3.84427154 18.28491549 8.06105773
6.21756164 0.85799631 9.42817776
10.59988199 0.25706807 8.06105773
6.37321223 17.08305900 10.79529778
5.69765119 18.88584374 6.69393771
2.66645293 15.88120250 10.79529778
1.99089188 17.68398724 6.69393771
1.48863432 13.47748951 8.06105773
0.81307328 15.28027425 9.42817776
5.19539363 14.67934601 8.06105773
4.51983258 16.48213075 9.42817776
4.01757502 12.27563302 10.79529778
3.34201398 14.07841776 6.69393771
0.31081572 11.07377652 10.79529778
-0.36474533 12.87656126 6.69393771
-0.86700289 8.67006353 8.06105773
-1.54256393 10.47284827 9.42817776
2.83975641 9.87192003 8.06105773
2.16419537 11.67470477 9.42817776
1.66193781 7.46820704 10.79529778
0.98637676 9.27099178 6.69393771
10.42657850 6.26635054 10.79529778
9.75101746 8.06913528 6.69393771
9.24875990 3.86263755 8.06105773
8.57319885 5.66542229 9.42817776
0.48411920 5.06449405 8.06105773
-0.19144184 6.86727879 9.42817776
11.77770060 2.66078106 10.79529778
11.10213955 4.46356580 6.69393771
8.07094129 1.45892456 10.79529778
7.39538025 3.26170930 6.69393771
9.92432094 2.05985281 9.42817776
-0.01813836 0.85799631 6.69393771
8.22659188 17.68398724 9.42817776
7.04877328 15.28027425 6.69393771
5.87095467 12.87656126 9.42817776
4.69313607 10.47284827 6.69393771
3.51531746 8.06913528 9.42817776
2.33749885 5.66542229 6.69393771
1.15968025 3.26170930 9.42817776
6.67835100 16.43560794 12.10171021
7.56223227 18.88885780 12.10171021
8.96498936 2.01333000 12.10171021
9.84887063 4.46657986 12.10171021
11.43288066 2.50397994 12.10171021
8.20277658 6.82075598 12.10171021
9.08665784 9.27400584 12.10171021
10.67066787 7.31140592 12.10171021
7.44056379 11.62818196 12.10171021
8.32444506 14.08143182 12.10171021
9.90845508 12.11883190 12.10171021
9.14624229 16.92625788 12.10171021
3.02935958 13.23065722 12.10171021
3.91324085 15.68390709 12.10171021
5.49725075 13.72130716 12.10171021
2.26714679 18.03808320 12.10171021
6.19987921 1.26162915 12.10171021
4.73503796 18.52873314 12.10171021
4.55378515 3.61580526 12.10171021
5.43766642 6.06905513 12.10171021
7.02167632 4.10645520 12.10171021
3.79157237 8.42323124 12.10171021
4.67545363 10.87648111 12.10171021
6.25946353 8.91388118 12.10171021
0.14258091 5.21828072 12.10171021
1.02646209 7.67153039 12.10171021
-0.61963187 10.02570670 12.10171021
0.26424930 12.47895637 12.10171021
1.84825929 10.51635663 12.10171021
-1.38184466 14.83313268 12.10171021
-0.49796349 17.28638235 12.10171021
1.08604651 15.32378261 12.10171021
0.90479370 0.41085474 12.10171021
1.78867487 2.86410441 12.10171021
3.37268487 0.90150467 12.10171021
2.61047208 5.70893065 12.10171021
4.75275920 8.15910376 14.43515054
10.08224689 2.99462987 13.44187300
9.32003411 7.80205585 13.44187300
8.55782132 12.60948183 13.44187300
7.79560853 17.41690781 13.44187300
4.14661708 14.21195728 13.44187300
5.10887665 16.88274932 12.94811486
3.38440429 19.01938326 13.44187300
7.39551502 2.46047138 12.94811486
5.67104265 4.59710532 13.44187300
6.63330223 7.26789736 12.94811486
5.14862398 9.43107330 12.70656571
5.87108944 12.07532334 12.94811486
1.25983832 6.19958059 13.44187300
2.22209799 8.87037282 12.94811486
0.49762553 11.00700657 13.44187300
1.45988520 13.67779880 12.94811486
-0.26458726 15.81443255 13.44187300
0.69767241 18.48522478 12.94811486
2.02205111 1.39215461 13.44187300
2.98431078 4.06294684 12.94811486
11.80671923 0.85799612 12.94811486
11.04450644 5.66542210 12.94811486
10.28229365 10.47284808 12.94811486
9.52008087 15.28027406 12.94811486
6.60134162 9.21660037 22.53067602
2.85811167 9.45561520 16.03417278
3.98736753 9.34305240 15.00810279
4.68452014 9.04385590 16.35382328
5.68897537 9.81287003 22.55314213
6.38034079 8.20187620 22.86235435
6.99241424 9.18915400 21.51343577
2.45976725 8.46091954 16.24035844
2.07072026 10.09193399 15.64789240
3.25530292 9.88416050 16.95719527
4.28808878 10.30462240 14.58942857
3.14703638 8.90136072 14.46929004
7.34368907 9.66261374 23.19377512
4.91188682 9.98778438 16.84895432
4.00649130 8.46326556 16.98373589
5.59658419 8.49505034 16.20331672
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 142560
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 142601
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 142528
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 142562
maximum and minimum number of plane-waves per node : 142619 142528
maximum number of plane-waves: 142619
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -32 IZMIN= -53
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 128 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 5123692. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13524. kBytes
fftplans : 269148. kBytes
grid : 671711. kBytes
one-center: 433. kBytes
wavefun : 4138876. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 578.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4742 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) : 0.4521391E+04 (-0.1721500E+05)
number of electron 578.0000000 magnetization
augmentation part 578.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -194478.97276397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.30566403
PAW double counting = 20510.75410607 -18686.81016769
entropy T*S EENTRO = -0.00027196
eigenvalues EBANDS = -1395.50629124
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4521.39054308 eV
energy without entropy = 4521.39081504 energy(sigma->0) = 4521.39063373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.4175414E+04 (-0.3998851E+04)
number of electron 578.0000000 magnetization
augmentation part 578.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -194478.97276397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.30566403
PAW double counting = 20510.75410607 -18686.81016769
entropy T*S EENTRO = 0.00238818
eigenvalues EBANDS = -5570.92344172
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 345.97605274 eV
energy without entropy = 345.97366455 energy(sigma->0) = 345.97525668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) :-0.1099257E+04 (-0.1062767E+04)
number of electron 578.0000000 magnetization
augmentation part 578.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -194478.97276397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.30566403
PAW double counting = 20510.75410607 -18686.81016769
entropy T*S EENTRO = 0.02227255
eigenvalues EBANDS = -6670.20056737
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -753.28118854 eV
energy without entropy = -753.30346110 energy(sigma->0) = -753.28861273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.6660054E+02 (-0.6575040E+02)
number of electron 578.0000000 magnetization
augmentation part 578.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -194478.97276397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.30566403
PAW double counting = 20510.75410607 -18686.81016769
entropy T*S EENTRO = 0.01962358
eigenvalues EBANDS = -6736.79845535
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.88172549 eV
energy without entropy = -819.90134908 energy(sigma->0) = -819.88826669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) :-0.2031956E+01 (-0.2022187E+01)
number of electron 577.9999982 magnetization
augmentation part 13.9405045 magnetization
Broyden mixing:
rms(total) = 0.59728E+01 rms(broyden)= 0.59703E+01
rms(prec ) = 0.61812E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -194478.97276397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -136.30566403
PAW double counting = 20510.75410607 -18686.81016769
entropy T*S EENTRO = 0.02129286
eigenvalues EBANDS = -6738.83208013
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.91368100 eV
energy without entropy = -821.93497386 energy(sigma->0) = -821.92077862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.8348335E+02 (-0.4030506E+02)
number of electron 577.9999982 magnetization
augmentation part 7.9156654 magnetization
Broyden mixing:
rms(total) = 0.35492E+01 rms(broyden)= 0.35463E+01
rms(prec ) = 0.36191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195679.78000168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -81.02751926
PAW double counting = 31128.94078647 -29318.66652661
entropy T*S EENTRO = 0.03487211
eigenvalues EBANDS = -5496.16354126
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.43033433 eV
energy without entropy = -738.46520644 energy(sigma->0) = -738.44195837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.2027591E+01 (-0.4904439E+01)
number of electron 577.9999971 magnetization
augmentation part 7.9045523 magnetization
Broyden mixing:
rms(total) = 0.16369E+01 rms(broyden)= 0.16364E+01
rms(prec ) = 0.20318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195602.55762995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.27425650
PAW double counting = 40778.46311607 -38966.85234968
entropy T*S EENTRO = -0.06024310
eigenvalues EBANDS = -5578.40815797
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -740.45792524 eV
energy without entropy = -740.39768214 energy(sigma->0) = -740.43784420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.1305453E+02 (-0.4295053E+01)
number of electron 577.9999989 magnetization
augmentation part 7.3080392 magnetization
Broyden mixing:
rms(total) = 0.16795E+01 rms(broyden)= 0.16780E+01
rms(prec ) = 0.25140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
1.1766 1.1766 0.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195864.39233326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -77.19887566
PAW double counting = 44700.84336756 -42888.25114952
entropy T*S EENTRO = -0.02175781
eigenvalues EBANDS = -5332.72330350
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -753.51245630 eV
energy without entropy = -753.49069849 energy(sigma->0) = -753.50520370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.1943445E+02 (-0.2328309E+01)
number of electron 577.9999975 magnetization
augmentation part 7.7511229 magnetization
Broyden mixing:
rms(total) = 0.63376E+00 rms(broyden)= 0.63295E+00
rms(prec ) = 0.71206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0731
2.0796 0.9222 0.9222 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195785.30359942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -75.35643489
PAW double counting = 48011.49289494 -46198.70546394
entropy T*S EENTRO = -0.01422743
eigenvalues EBANDS = -5394.42276847
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -734.07800331 eV
energy without entropy = -734.06377588 energy(sigma->0) = -734.07326083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.9756827E-01 (-0.6870200E+00)
number of electron 577.9999976 magnetization
augmentation part 8.0565704 magnetization
Broyden mixing:
rms(total) = 0.40119E+00 rms(broyden)= 0.40064E+00
rms(prec ) = 0.54006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.2703 1.0028 1.0028 0.4952 0.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195846.91332354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -71.80646924
PAW double counting = 51336.48120534 -49523.46921736
entropy T*S EENTRO = -0.04206120
eigenvalues EBANDS = -5336.65730147
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -734.17557158 eV
energy without entropy = -734.13351038 energy(sigma->0) = -734.16155118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.3054873E+00 (-0.2839235E+00)
number of electron 577.9999978 magnetization
augmentation part 8.0407862 magnetization
Broyden mixing:
rms(total) = 0.30257E+00 rms(broyden)= 0.30245E+00
rms(prec ) = 0.36578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.3142 1.1047 1.1047 0.5743 0.3730 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195895.51302189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -69.99774351
PAW double counting = 52010.69354624 -50197.84384295
entropy T*S EENTRO = -0.05049109
eigenvalues EBANDS = -5289.39012697
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.87008427 eV
energy without entropy = -733.81959319 energy(sigma->0) = -733.85325391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.1887836E+00 (-0.7158146E-01)
number of electron 577.9999978 magnetization
augmentation part 7.8854951 magnetization
Broyden mixing:
rms(total) = 0.19543E+00 rms(broyden)= 0.19536E+00
rms(prec ) = 0.19935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
2.2759 1.1680 1.1680 0.6325 0.6325 0.3651 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195931.63445837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.88252451
PAW double counting = 51913.50386640 -50100.86842428
entropy T*S EENTRO = -0.04556225
eigenvalues EBANDS = -5253.98579358
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.68130070 eV
energy without entropy = -733.63573845 energy(sigma->0) = -733.66611328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.9727367E-02 (-0.2195786E-01)
number of electron 577.9999977 magnetization
augmentation part 7.8139161 magnetization
Broyden mixing:
rms(total) = 0.18147E+00 rms(broyden)= 0.18145E+00
rms(prec ) = 0.18866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
2.1997 2.1997 0.8983 0.8983 0.8843 0.5056 0.4072 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195941.72082575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.68286508
PAW double counting = 51575.44373939 -49762.85746755
entropy T*S EENTRO = -0.04925106
eigenvalues EBANDS = -5244.05595392
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69102807 eV
energy without entropy = -733.64177701 energy(sigma->0) = -733.67461105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.7117082E-02 (-0.5872774E-02)
number of electron 577.9999977 magnetization
augmentation part 7.8532152 magnetization
Broyden mixing:
rms(total) = 0.92006E-01 rms(broyden)= 0.91987E-01
rms(prec ) = 0.11468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0802
2.4349 2.4349 0.9806 0.9806 0.9535 0.5970 0.5970 0.3918 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195954.64814420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.70427025
PAW double counting = 50756.15310355 -48943.50723633
entropy T*S EENTRO = -0.04991923
eigenvalues EBANDS = -5231.17327459
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69814515 eV
energy without entropy = -733.64822592 energy(sigma->0) = -733.68150540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.9296164E-02 (-0.7286286E-02)
number of electron 577.9999977 magnetization
augmentation part 7.8606222 magnetization
Broyden mixing:
rms(total) = 0.48179E-01 rms(broyden)= 0.48150E-01
rms(prec ) = 0.64602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0365
2.4877 2.4877 0.9863 0.9863 1.0035 0.6182 0.6182 0.3496 0.4136 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195967.77187334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.61570774
PAW double counting = 50446.67789620 -48634.01637426
entropy T*S EENTRO = -0.04801779
eigenvalues EBANDS = -5218.14636795
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.68884899 eV
energy without entropy = -733.64083120 energy(sigma->0) = -733.67284306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.6204171E-02 (-0.2052382E-02)
number of electron 577.9999977 magnetization
augmentation part 7.8563067 magnetization
Broyden mixing:
rms(total) = 0.26707E-01 rms(broyden)= 0.26692E-01
rms(prec ) = 0.31775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
2.6436 2.3996 1.0855 0.9936 0.9936 0.7501 0.7501 0.5378 0.4008 0.3529
0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195974.94601299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.53416179
PAW double counting = 50367.36578380 -48554.71442643
entropy T*S EENTRO = -0.04927851
eigenvalues EBANDS = -5211.03614479
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.68264481 eV
energy without entropy = -733.63336630 energy(sigma->0) = -733.66621864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.1175253E-02 (-0.6477626E-03)
number of electron 577.9999977 magnetization
augmentation part 7.8516140 magnetization
Broyden mixing:
rms(total) = 0.17199E-01 rms(broyden)= 0.17194E-01
rms(prec ) = 0.20778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
2.6929 2.3765 1.1839 1.0340 1.0340 0.8620 0.8620 0.6103 0.6103 0.3913
0.3553 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195982.33942965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.44734682
PAW double counting = 50311.26259374 -48498.62918418
entropy T*S EENTRO = -0.04860614
eigenvalues EBANDS = -5203.71344290
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.68382007 eV
energy without entropy = -733.63521392 energy(sigma->0) = -733.66761802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.2442424E-02 (-0.2793091E-03)
number of electron 577.9999977 magnetization
augmentation part 7.8446238 magnetization
Broyden mixing:
rms(total) = 0.11260E-01 rms(broyden)= 0.11254E-01
rms(prec ) = 0.13849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
2.8021 2.2628 1.6034 1.0133 1.0133 0.8752 0.8752 0.6724 0.6724 0.5472
0.3948 0.3535 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195988.83233919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.38196806
PAW double counting = 50271.27498021 -48458.65611944
entropy T*S EENTRO = -0.04868700
eigenvalues EBANDS = -5197.27372491
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.68626249 eV
energy without entropy = -733.63757549 energy(sigma->0) = -733.67003349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.2361878E-02 (-0.8167544E-04)
number of electron 577.9999977 magnetization
augmentation part 7.8420665 magnetization
Broyden mixing:
rms(total) = 0.77073E-02 rms(broyden)= 0.77049E-02
rms(prec ) = 0.99860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0685
2.9165 2.3563 1.9937 0.9605 0.9605 1.0006 0.8979 0.7901 0.7901 0.5981
0.5981 0.3930 0.3473 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195993.79904774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.34917037
PAW double counting = 50249.13429861 -48436.51925448
entropy T*S EENTRO = -0.04851421
eigenvalues EBANDS = -5192.33853208
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.68862437 eV
energy without entropy = -733.64011016 energy(sigma->0) = -733.67245296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.3099476E-02 (-0.8776966E-04)
number of electron 577.9999977 magnetization
augmentation part 7.8444093 magnetization
Broyden mixing:
rms(total) = 0.42409E-02 rms(broyden)= 0.42385E-02
rms(prec ) = 0.61738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
3.1235 2.5332 2.0024 1.2726 0.9787 0.9787 0.9569 0.7787 0.7787 0.6625
0.6625 0.5792 0.3934 0.3474 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -195999.53547766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.33845220
PAW double counting = 50209.62832010 -48397.01056902
entropy T*S EENTRO = -0.04848156
eigenvalues EBANDS = -5186.61865939
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69172384 eV
energy without entropy = -733.64324228 energy(sigma->0) = -733.67556332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.2555499E-02 (-0.4429201E-04)
number of electron 577.9999977 magnetization
augmentation part 7.8453670 magnetization
Broyden mixing:
rms(total) = 0.40925E-02 rms(broyden)= 0.40914E-02
rms(prec ) = 0.52942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
3.5436 2.6429 2.0787 1.4594 0.8875 0.8875 0.8556 0.8556 0.9045 0.9045
0.6345 0.6345 0.5572 0.3934 0.3474 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196004.01624928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.32391807
PAW double counting = 50191.49289212 -48378.87372092
entropy T*S EENTRO = -0.04844485
eigenvalues EBANDS = -5182.15643424
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69427934 eV
energy without entropy = -733.64583449 energy(sigma->0) = -733.67813106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.2095914E-02 (-0.2420333E-04)
number of electron 577.9999977 magnetization
augmentation part 7.8447269 magnetization
Broyden mixing:
rms(total) = 0.35031E-02 rms(broyden)= 0.35026E-02
rms(prec ) = 0.42254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
3.9128 2.7020 1.9900 1.7800 0.9840 0.9840 1.0273 1.0273 0.7796 0.7796
0.6723 0.6723 0.5644 0.5644 0.3933 0.3474 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196007.89034173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.30195721
PAW double counting = 50188.44369807 -48375.82538112
entropy T*S EENTRO = -0.04850463
eigenvalues EBANDS = -5178.30548454
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69637526 eV
energy without entropy = -733.64787063 energy(sigma->0) = -733.68020705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.1618980E-02 (-0.1909881E-04)
number of electron 577.9999977 magnetization
augmentation part 7.8432376 magnetization
Broyden mixing:
rms(total) = 0.27980E-02 rms(broyden)= 0.27971E-02
rms(prec ) = 0.32513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
4.1566 2.7284 2.0665 2.0665 1.1148 1.1148 0.9937 0.9937 0.8127 0.8127
0.7159 0.7159 0.3934 0.3474 0.3562 0.5915 0.5915 0.5288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196010.87894231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28363583
PAW double counting = 50194.85465445 -48382.23666981
entropy T*S EENTRO = -0.04853183
eigenvalues EBANDS = -5175.33646480
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69799424 eV
energy without entropy = -733.64946240 energy(sigma->0) = -733.68181696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.1102013E-02 (-0.9650017E-05)
number of electron 577.9999977 magnetization
augmentation part 7.8426404 magnetization
Broyden mixing:
rms(total) = 0.20801E-02 rms(broyden)= 0.20796E-02
rms(prec ) = 0.23862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
4.7908 3.0106 2.4486 2.0123 1.3126 0.9534 0.9534 0.9244 0.9244 0.9014
0.7810 0.7810 0.6804 0.6804 0.3934 0.3474 0.3563 0.5688 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196012.64604490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.27871331
PAW double counting = 50206.01732135 -48393.39687974
entropy T*S EENTRO = -0.04852734
eigenvalues EBANDS = -5173.57784821
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69909625 eV
energy without entropy = -733.65056891 energy(sigma->0) = -733.68292047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.7641683E-03 (-0.7925023E-05)
number of electron 577.9999977 magnetization
augmentation part 7.8439264 magnetization
Broyden mixing:
rms(total) = 0.10735E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.12779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
5.5388 3.0287 2.4778 2.0518 1.4376 0.9990 0.9990 0.9759 0.9759 0.7902
0.7902 0.7922 0.7922 0.3934 0.3474 0.3563 0.6710 0.6710 0.6006 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196014.02335829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28354143
PAW double counting = 50210.76994503 -48398.14522090
entropy T*S EENTRO = -0.04852742
eigenvalues EBANDS = -5172.20075332
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.69986042 eV
energy without entropy = -733.65133300 energy(sigma->0) = -733.68368461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) :-0.3046185E-03 (-0.2936039E-05)
number of electron 577.9999977 magnetization
augmentation part 7.8444332 magnetization
Broyden mixing:
rms(total) = 0.84208E-03 rms(broyden)= 0.84151E-03
rms(prec ) = 0.10000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
6.2696 3.0944 2.4432 2.2007 1.4136 1.1776 0.9282 0.9282 0.9579 0.9579
0.9223 0.7742 0.7742 0.7501 0.7501 0.3934 0.3474 0.3563 0.6645 0.5893
0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196014.63388023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28503351
PAW double counting = 50208.08344723 -48395.45780522
entropy T*S EENTRO = -0.04852768
eigenvalues EBANDS = -5171.58996152
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70016504 eV
energy without entropy = -733.65163736 energy(sigma->0) = -733.68398914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.2642794E-03 (-0.1104758E-05)
number of electron 577.9999977 magnetization
augmentation part 7.8445272 magnetization
Broyden mixing:
rms(total) = 0.65014E-03 rms(broyden)= 0.64996E-03
rms(prec ) = 0.78066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
6.7234 3.0059 2.4906 2.3343 1.7312 1.2107 1.0085 1.0085 0.9451 0.9451
0.7858 0.7858 0.8190 0.8190 0.8617 0.6840 0.6840 0.3934 0.3474 0.3563
0.5831 0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.06709819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28474581
PAW double counting = 50207.43802996 -48394.81219016
entropy T*S EENTRO = -0.04853236
eigenvalues EBANDS = -5171.15748866
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70042932 eV
energy without entropy = -733.65189695 energy(sigma->0) = -733.68425186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.2127750E-03 (-0.9600796E-06)
number of electron 577.9999977 magnetization
augmentation part 7.8442753 magnetization
Broyden mixing:
rms(total) = 0.38748E-03 rms(broyden)= 0.38724E-03
rms(prec ) = 0.50572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
6.8918 3.1704 2.5640 2.2959 1.8964 1.0892 1.0892 0.9701 0.9701 0.9442
0.9442 0.9616 0.7843 0.7843 0.8131 0.8131 0.3934 0.3474 0.3563 0.6914
0.6914 0.5868 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.37947697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28209550
PAW double counting = 50207.25651358 -48394.63166382
entropy T*S EENTRO = -0.04853783
eigenvalues EBANDS = -5170.84697744
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70064209 eV
energy without entropy = -733.65210426 energy(sigma->0) = -733.68446282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1780221E-03 (-0.7511076E-06)
number of electron 577.9999977 magnetization
augmentation part 7.8440287 magnetization
Broyden mixing:
rms(total) = 0.40639E-03 rms(broyden)= 0.40622E-03
rms(prec ) = 0.46873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
7.1471 3.5642 2.7034 2.2291 2.2291 1.3065 1.3065 1.0329 1.0329 0.9757
0.9757 0.7856 0.7856 0.8344 0.8344 0.3934 0.3474 0.3563 0.7564 0.7564
0.6841 0.6841 0.5860 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.54117741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28204186
PAW double counting = 50208.11338631 -48395.48892041
entropy T*S EENTRO = -0.04853214
eigenvalues EBANDS = -5170.68513050
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70082011 eV
energy without entropy = -733.65228797 energy(sigma->0) = -733.68464273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1561555E-03 (-0.6012843E-06)
number of electron 577.9999977 magnetization
augmentation part 7.8439702 magnetization
Broyden mixing:
rms(total) = 0.32736E-03 rms(broyden)= 0.32728E-03
rms(prec ) = 0.35923E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
7.3206 3.8705 2.8727 2.4500 2.0337 1.4990 1.0578 1.0578 1.0219 1.0219
1.0076 0.8629 0.8629 0.7891 0.7891 0.8181 0.8181 0.3934 0.3474 0.3563
0.7596 0.6923 0.6923 0.5866 0.5435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.66772488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28357219
PAW double counting = 50207.98281437 -48395.35837675
entropy T*S EENTRO = -0.04853108
eigenvalues EBANDS = -5170.55718163
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70097627 eV
energy without entropy = -733.65244519 energy(sigma->0) = -733.68479924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.6301816E-04 (-0.2734937E-06)
number of electron 577.9999977 magnetization
augmentation part 7.8440435 magnetization
Broyden mixing:
rms(total) = 0.24483E-03 rms(broyden)= 0.24476E-03
rms(prec ) = 0.26756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
7.5434 4.4268 2.7766 2.5260 2.0744 1.6590 1.0994 1.0994 1.0731 1.0731
1.0164 1.0164 0.7824 0.7824 0.9552 0.8524 0.8524 0.3934 0.3474 0.3563
0.7440 0.7440 0.6660 0.6660 0.5861 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.71121835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28459196
PAW double counting = 50207.26427712 -48394.63970122
entropy T*S EENTRO = -0.04853101
eigenvalues EBANDS = -5170.51286976
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70103929 eV
energy without entropy = -733.65250827 energy(sigma->0) = -733.68486228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.4604370E-04 (-0.2135304E-06)
number of electron 577.9999977 magnetization
augmentation part 7.8441094 magnetization
Broyden mixing:
rms(total) = 0.16489E-03 rms(broyden)= 0.16479E-03
rms(prec ) = 0.18090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
7.8026 4.8587 3.0039 2.6054 2.2994 1.6269 1.1638 1.1638 1.2392 1.0190
1.0190 0.9692 0.9692 0.8787 0.8787 0.7957 0.7957 0.3474 0.3563 0.3934
0.8046 0.8046 0.7550 0.6780 0.6780 0.5861 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.74665974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28517056
PAW double counting = 50207.34916419 -48394.72443671
entropy T*S EENTRO = -0.04853076
eigenvalues EBANDS = -5170.47704765
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70108533 eV
energy without entropy = -733.65255457 energy(sigma->0) = -733.68490841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.3379709E-04 (-0.1499119E-06)
number of electron 577.9999977 magnetization
augmentation part 7.8441076 magnetization
Broyden mixing:
rms(total) = 0.12151E-03 rms(broyden)= 0.12146E-03
rms(prec ) = 0.13119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
8.0717 5.3182 2.8373 2.7069 2.3397 1.8679 1.2042 1.2042 1.0374 1.0374
1.1132 1.1132 0.9508 0.9508 0.7859 0.7859 0.8545 0.8545 0.3474 0.3563
0.3934 0.8258 0.7454 0.7454 0.6654 0.6654 0.5855 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.79509276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28480321
PAW double counting = 50206.99278004 -48394.36823563
entropy T*S EENTRO = -0.04853326
eigenvalues EBANDS = -5170.42883020
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70111913 eV
energy without entropy = -733.65258587 energy(sigma->0) = -733.68494138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1053757E-04 (-0.5567084E-07)
number of electron 577.9999977 magnetization
augmentation part 7.8440998 magnetization
Broyden mixing:
rms(total) = 0.85796E-04 rms(broyden)= 0.85756E-04
rms(prec ) = 0.93465E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
8.2230 5.6568 2.8963 2.8963 2.3829 1.8298 1.2077 1.2077 1.3538 1.0823
1.0823 1.0409 1.0409 0.8915 0.8915 0.7931 0.7931 0.9145 0.9145 0.3474
0.3563 0.3934 0.7813 0.7813 0.6811 0.6811 0.6916 0.5858 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.80896632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28483167
PAW double counting = 50207.07194933 -48394.44740809
entropy T*S EENTRO = -0.04853347
eigenvalues EBANDS = -5170.41493535
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70112967 eV
energy without entropy = -733.65259620 energy(sigma->0) = -733.68495184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1169417E-04 (-0.4272330E-07)
number of electron 577.9999977 magnetization
augmentation part 7.8440973 magnetization
Broyden mixing:
rms(total) = 0.57379E-04 rms(broyden)= 0.57345E-04
rms(prec ) = 0.62117E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
8.4793 6.0725 3.2866 2.7454 2.1503 2.1503 1.2603 1.2603 1.5477 1.0515
1.0515 1.0368 1.0321 1.0321 0.9567 0.9567 0.7886 0.7886 0.8740 0.8740
0.3474 0.3563 0.3934 0.7666 0.7666 0.5434 0.5858 0.6781 0.6781 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.82447630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28482156
PAW double counting = 50206.94594163 -48394.32141770
entropy T*S EENTRO = -0.04853310
eigenvalues EBANDS = -5170.39943022
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70114136 eV
energy without entropy = -733.65260826 energy(sigma->0) = -733.68496366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6429920E-05 (-0.2277503E-07)
number of electron 577.9999977 magnetization
augmentation part 7.8440973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 108.99268622
Ewald energy TEWEN = 173986.12470656
-Hartree energ DENC = -196015.83567187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.28488580
PAW double counting = 50206.86090788 -48394.23634956
entropy T*S EENTRO = -0.04853294
eigenvalues EBANDS = -5170.38821140
atomic energy EATOM = 24613.11420312
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -733.70114779 eV
energy without entropy = -733.65261485 energy(sigma->0) = -733.68497014
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.8216 2 -92.8496 3 -91.0811 4 -91.0573 5 -91.2650
6 -92.4821 7 -91.3836 8 -92.6428 9 -91.0941 10 -91.0394
11 -91.1540 12 -92.5251 13 -91.3969 14 -93.3095 15 -91.0877
16 -91.1080 17 -91.2737 18 -92.5129 19 -91.3529 20 -93.0527
21 -91.1397 22 -91.0905 23 -91.2331 24 -91.3766 25 -91.1037
26 -91.4924 27 -91.0267 28 -92.5399 29 -91.3935 30 -93.0319
31 -91.3159 32 -91.1117 33 -91.5079 34 -91.1216 35 -91.3441
36 -92.9860 37 -91.3479 38 -92.7097 39 -91.3422 40 -91.1021
41 -91.3527 42 -91.0874 43 -91.2568 44 -92.6027 45 -91.3627
46 -92.7412 47 -91.3879 48 -91.1086 49 -91.4070 50 -91.0550
51 -91.1895 52 -92.5276 53 -91.3921 54 -92.8981 55 -91.3758
56 -91.1802 57 -91.3634 58 -91.3618 59 -91.3561 60 -91.4332
61 -91.3154 62 -91.5327 63 -91.3639 64 -91.4164 65 -79.4939
66 -76.8327 67 -79.0943 68 -77.5113 69 -80.0162 70 -77.1132
71 -79.7817 72 -78.8942 73 -77.6037 74 -78.9702 75 -76.8951
76 -77.6288 77 -78.1457 78 -78.2984 79 -77.3012 80 -78.1665
81 -77.7063 82 -77.2246 83 -78.0069 84 -78.0095 85 -78.6544
86 -78.2117 87 -79.3218 88 -81.2449 89 -76.7651 90 -79.5873
91 -77.9545 92 -77.9348 93 -77.6537 94 -80.1104 95 -76.9484
96 -77.8792 97 -78.2647 98 -78.1007 99 -78.4987 100 -77.9438
101 -77.9931 102 -83.2207 103 -83.0441 104 -82.7732 105 -82.7821
106 -82.7586 107 -83.0620 108 -82.6780 109 -83.0841 110 -82.9784
111 -83.4399 112 -83.3325 113 -82.6340 114 -82.8502 115 -82.9127
116 -82.7935 117 -82.8640 118 -82.8995 119 -82.7887 120 -82.9982
121 -83.0028 122 -82.9271 123 -82.7314 124 -82.9118 125 -83.3211
126 -55.5003 127 -57.6813 128 -59.2087 129 -57.1284 130 -39.1198
131 -39.1049 132 -39.1370 133 -40.8602 134 -40.4373 135 -40.7893
136 -41.7901 137 -42.6988 138 -39.0930 139 -40.3511 140 -40.7170
141 -39.7224
E-fermi : -2.1828 XC(G=0): -3.2283 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.4260 2.00000
2 -24.9483 2.00000
3 -24.8771 2.00000
4 -24.4389 2.00000
5 -24.2669 2.00000
6 -24.1699 2.00000
7 -23.1892 2.00000
8 -23.0966 2.00000
9 -23.0019 2.00000
10 -22.8730 2.00000
11 -22.8078 2.00000
12 -22.6897 2.00000
13 -22.4212 2.00000
14 -22.0319 2.00000
15 -21.9211 2.00000
16 -21.6753 2.00000
17 -21.6548 2.00000
18 -21.5525 2.00000
19 -21.3810 2.00000
20 -21.2403 2.00000
21 -21.0157 2.00000
22 -21.0102 2.00000
23 -20.8643 2.00000
24 -20.8326 2.00000
25 -20.7832 2.00000
26 -20.7206 2.00000
27 -20.6745 2.00000
28 -20.5870 2.00000
29 -20.4976 2.00000
30 -20.3833 2.00000
31 -20.1278 2.00000
32 -19.9899 2.00000
33 -19.9593 2.00000
34 -19.6665 2.00000
35 -19.6192 2.00000
36 -19.5558 2.00000
37 -19.5375 2.00000
38 -19.4291 2.00000
39 -15.5984 2.00000
40 -14.5118 2.00000
41 -14.2210 2.00000
42 -13.5514 2.00000
43 -13.1934 2.00000
44 -12.9736 2.00000
45 -12.8584 2.00000
46 -12.5495 2.00000
47 -12.5329 2.00000
48 -12.4470 2.00000
49 -12.3445 2.00000
50 -12.3337 2.00000
51 -12.2587 2.00000
52 -12.0998 2.00000
53 -12.0527 2.00000
54 -12.0056 2.00000
55 -11.9580 2.00000
56 -11.8937 2.00000
57 -11.8254 2.00000
58 -11.7656 2.00000
59 -11.7459 2.00000
60 -11.6667 2.00000
61 -11.4431 2.00000
62 -11.3771 2.00000
63 -11.3335 2.00000
64 -11.3305 2.00000
65 -11.2704 2.00000
66 -11.2125 2.00000
67 -11.1795 2.00000
68 -11.1564 2.00000
69 -11.1257 2.00000
70 -11.0916 2.00000
71 -11.0217 2.00000
72 -10.9848 2.00000
73 -10.9229 2.00000
74 -10.8723 2.00000
75 -10.7618 2.00000
76 -10.6309 2.00000
77 -10.4961 2.00000
78 -10.4699 2.00000
79 -10.3346 2.00000
80 -10.2815 2.00000
81 -10.2378 2.00000
82 -10.1685 2.00000
83 -10.1169 2.00000
84 -10.0661 2.00000
85 -10.0120 2.00000
86 -9.9545 2.00000
87 -9.9064 2.00000
88 -9.8813 2.00000
89 -9.8319 2.00000
90 -9.7764 2.00000
91 -9.7084 2.00000
92 -9.6950 2.00000
93 -9.6318 2.00000
94 -9.5592 2.00000
95 -9.5379 2.00000
96 -9.5246 2.00000
97 -9.4981 2.00000
98 -9.4191 2.00000
99 -9.4059 2.00000
100 -9.3468 2.00000
101 -9.2899 2.00000
102 -9.2450 2.00000
103 -9.1816 2.00000
104 -9.1763 2.00000
105 -9.1275 2.00000
106 -9.0927 2.00000
107 -9.0117 2.00000
108 -8.9438 2.00000
109 -8.9137 2.00000
110 -8.8729 2.00000
111 -8.7999 2.00000
112 -8.7772 2.00000
113 -8.7292 2.00000
114 -8.6936 2.00000
115 -8.6303 2.00000
116 -8.6123 2.00000
117 -8.5298 2.00000
118 -8.4941 2.00000
119 -8.4660 2.00000
120 -8.4290 2.00000
121 -8.3570 2.00000
122 -8.3062 2.00000
123 -8.2909 2.00000
124 -8.2413 2.00000
125 -8.1894 2.00000
126 -8.1165 2.00000
127 -8.0958 2.00000
128 -8.0450 2.00000
129 -8.0199 2.00000
130 -7.9409 2.00000
131 -7.8893 2.00000
132 -7.8572 2.00000
133 -7.7775 2.00000
134 -7.7433 2.00000
135 -7.7266 2.00000
136 -7.6674 2.00000
137 -7.6411 2.00000
138 -7.6082 2.00000
139 -7.5777 2.00000
140 -7.5449 2.00000
141 -7.5123 2.00000
142 -7.4637 2.00000
143 -7.4305 2.00000
144 -7.3848 2.00000
145 -7.3695 2.00000
146 -7.3488 2.00000
147 -7.3030 2.00000
148 -7.2917 2.00000
149 -7.2383 2.00000
150 -7.2151 2.00000
151 -7.1761 2.00000
152 -7.1579 2.00000
153 -7.1174 2.00000
154 -7.0826 2.00000
155 -7.0571 2.00000
156 -7.0273 2.00000
157 -6.9716 2.00000
158 -6.9443 2.00000
159 -6.9178 2.00000
160 -6.9026 2.00000
161 -6.8914 2.00000
162 -6.8818 2.00000
163 -6.8682 2.00000
164 -6.8287 2.00000
165 -6.7976 2.00000
166 -6.7684 2.00000
167 -6.7291 2.00000
168 -6.6943 2.00000
169 -6.6356 2.00000
170 -6.6167 2.00000
171 -6.5748 2.00000
172 -6.5020 2.00000
173 -6.4394 2.00000
174 -6.3928 2.00000
175 -6.3626 2.00000
176 -6.3327 2.00000
177 -6.2623 2.00000
178 -6.2243 2.00000
179 -6.1926 2.00000
180 -6.1262 2.00000
181 -6.0923 2.00000
182 -6.0527 2.00000
183 -6.0183 2.00000
184 -5.9784 2.00000
185 -5.9466 2.00000
186 -5.9190 2.00000
187 -5.8818 2.00000
188 -5.8552 2.00000
189 -5.8364 2.00000
190 -5.8203 2.00000
191 -5.7877 2.00000
192 -5.7332 2.00000
193 -5.7119 2.00000
194 -5.6580 2.00000
195 -5.6465 2.00000
196 -5.6395 2.00000
197 -5.5793 2.00000
198 -5.5615 2.00000
199 -5.5476 2.00000
200 -5.5129 2.00000
201 -5.4147 2.00000
202 -5.3193 2.00000
203 -5.3050 2.00000
204 -5.2659 2.00000
205 -5.2464 2.00000
206 -5.1883 2.00000
207 -5.1750 2.00000
208 -5.1227 2.00000
209 -5.0792 2.00000
210 -5.0226 2.00000
211 -4.9965 2.00000
212 -4.9808 2.00000
213 -4.9515 2.00000
214 -4.8933 2.00000
215 -4.8380 2.00000
216 -4.8083 2.00000
217 -4.7727 2.00000
218 -4.6973 2.00000
219 -4.6807 2.00000
220 -4.5876 2.00000
221 -4.5618 2.00000
222 -4.5100 2.00000
223 -4.5004 2.00000
224 -4.4904 2.00000
225 -4.4876 2.00000
226 -4.4641 2.00000
227 -4.4395 2.00000
228 -4.3977 2.00000
229 -4.3838 2.00000
230 -4.3759 2.00000
231 -4.3577 2.00000
232 -4.3169 2.00000
233 -4.2813 2.00000
234 -4.2472 2.00000
235 -4.2091 2.00000
236 -4.1977 2.00000
237 -4.1758 2.00000
238 -4.1240 2.00000
239 -4.0979 2.00000
240 -4.0732 2.00000
241 -4.0619 2.00000
242 -4.0268 2.00000
243 -4.0167 2.00000
244 -3.9738 2.00000
245 -3.9620 2.00000
246 -3.9484 2.00000
247 -3.9214 2.00000
248 -3.8690 2.00000
249 -3.7901 2.00000
250 -3.7391 2.00000
251 -3.7354 2.00000
252 -3.7217 2.00000
253 -3.7171 2.00000
254 -3.6742 2.00000
255 -3.5875 2.00000
256 -3.5142 2.00000
257 -3.4676 2.00000
258 -3.3397 2.00000
259 -3.3207 2.00000
260 -3.2882 2.00000
261 -3.2759 2.00000
262 -3.1908 2.00000
263 -3.1609 2.00000
264 -3.1337 2.00000
265 -3.0985 2.00000
266 -3.0482 2.00000
267 -3.0422 2.00000
268 -2.9714 2.00000
269 -2.9538 2.00000
270 -2.9332 2.00000
271 -2.9001 2.00000
272 -2.7328 2.00071
273 -2.6608 2.00373
274 -2.6403 2.00568
275 -2.6220 2.00807
276 -2.6130 2.00953
277 -2.6031 2.01137
278 -2.5815 2.01633
279 -2.5339 2.03240
280 -2.5166 2.03983
281 -2.4832 2.05515
282 -2.4651 2.06269
283 -2.4029 2.06533
284 -2.3734 2.03905
285 -2.3366 1.96324
286 -2.2887 1.77175
287 -2.1939 1.09327
288 -2.1780 0.95909
289 -2.1481 0.71080
290 -2.1380 0.63119
291 -2.0988 0.35376
292 -2.0812 0.25111
293 -2.0226 0.01934
294 -2.0022 -0.02393
295 -1.9695 -0.06145
296 -1.9311 -0.07058
297 -1.8902 -0.05852
298 -1.8177 -0.02692
299 -1.7446 -0.00822
300 -1.5992 -0.00029
301 -1.5101 -0.00002
302 -1.4334 -0.00000
303 -1.3504 -0.00000
304 -1.3329 -0.00000
305 -1.2777 -0.00000
306 -1.2362 -0.00000
307 -1.1935 -0.00000
308 -1.1273 -0.00000
309 -1.0387 -0.00000
310 -1.0287 -0.00000
311 -0.9826 -0.00000
312 -0.8828 -0.00000
313 -0.7616 -0.00000
314 -0.6932 -0.00000
315 -0.6805 -0.00000
316 -0.6314 -0.00000
317 -0.5440 -0.00000
318 -0.5050 -0.00000
319 -0.4933 -0.00000
320 -0.4651 -0.00000
321 -0.4486 -0.00000
322 -0.4217 -0.00000
323 -0.3080 -0.00000
324 -0.2404 -0.00000
325 -0.2062 -0.00000
326 -0.1136 -0.00000
327 -0.0793 -0.00000
328 -0.0262 -0.00000
329 -0.0142 -0.00000
330 -0.0044 -0.00000
331 0.0033 -0.00000
332 0.0406 -0.00000
333 0.0757 -0.00000
334 0.1046 -0.00000
335 0.1313 -0.00000
336 0.1812 -0.00000
337 0.1914 -0.00000
338 0.2274 -0.00000
339 0.2733 -0.00000
340 0.3060 -0.00000
341 0.3460 -0.00000
342 0.4293 -0.00000
343 0.4540 -0.00000
344 0.4873 -0.00000
345 0.5280 -0.00000
346 0.5543 -0.00000
347 0.5989 -0.00000
348 0.6957 -0.00000
349 0.7071 -0.00000
350 0.7253 -0.00000
351 0.7413 -0.00000
352 0.7960 -0.00000
353 0.8262 -0.00000
354 0.8383 -0.00000
355 0.8712 -0.00000
356 0.9313 -0.00000
357 0.9476 -0.00000
358 0.9786 -0.00000
359 1.0104 -0.00000
360 1.0582 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -26.4260 2.00000
2 -24.9482 2.00000
3 -24.8771 2.00000
4 -24.4390 2.00000
5 -24.2667 2.00000
6 -24.1699 2.00000
7 -23.1892 2.00000
8 -23.0972 2.00000
9 -23.0018 2.00000
10 -22.8731 2.00000
11 -22.8077 2.00000
12 -22.6888 2.00000
13 -22.4210 2.00000
14 -22.0318 2.00000
15 -21.9204 2.00000
16 -21.6758 2.00000
17 -21.6560 2.00000
18 -21.5535 2.00000
19 -21.3819 2.00000
20 -21.2378 2.00000
21 -21.0173 2.00000
22 -21.0085 2.00000
23 -20.8647 2.00000
24 -20.8329 2.00000
25 -20.7820 2.00000
26 -20.7187 2.00000
27 -20.6736 2.00000
28 -20.5882 2.00000
29 -20.5004 2.00000
30 -20.3839 2.00000
31 -20.1267 2.00000
32 -19.9903 2.00000
33 -19.9591 2.00000
34 -19.6708 2.00000
35 -19.6185 2.00000
36 -19.5551 2.00000
37 -19.5339 2.00000
38 -19.4290 2.00000
39 -15.5984 2.00000
40 -14.5118 2.00000
41 -14.2210 2.00000
42 -13.5426 2.00000
43 -13.1233 2.00000
44 -12.9325 2.00000
45 -12.8648 2.00000
46 -12.7996 2.00000
47 -12.6974 2.00000
48 -12.5193 2.00000
49 -12.3463 2.00000
50 -12.2537 2.00000
51 -12.1101 2.00000
52 -12.0229 2.00000
53 -11.9752 2.00000
54 -11.9487 2.00000
55 -11.8728 2.00000
56 -11.8260 2.00000
57 -11.7689 2.00000
58 -11.7224 2.00000
59 -11.6790 2.00000
60 -11.6135 2.00000
61 -11.5145 2.00000
62 -11.4484 2.00000
63 -11.4179 2.00000
64 -11.3580 2.00000
65 -11.3284 2.00000
66 -11.2775 2.00000
67 -11.2299 2.00000
68 -11.1939 2.00000
69 -11.1673 2.00000
70 -11.0923 2.00000
71 -11.0780 2.00000
72 -11.0318 2.00000
73 -10.8765 2.00000
74 -10.7847 2.00000
75 -10.6888 2.00000
76 -10.5745 2.00000
77 -10.4961 2.00000
78 -10.3935 2.00000
79 -10.3280 2.00000
80 -10.2908 2.00000
81 -10.2662 2.00000
82 -10.2194 2.00000
83 -10.1316 2.00000
84 -10.0517 2.00000
85 -10.0092 2.00000
86 -9.9892 2.00000
87 -9.9524 2.00000
88 -9.9249 2.00000
89 -9.8713 2.00000
90 -9.8281 2.00000
91 -9.7809 2.00000
92 -9.7411 2.00000
93 -9.6789 2.00000
94 -9.5800 2.00000
95 -9.5519 2.00000
96 -9.4984 2.00000
97 -9.4898 2.00000
98 -9.4235 2.00000
99 -9.3977 2.00000
100 -9.3321 2.00000
101 -9.3148 2.00000
102 -9.2620 2.00000
103 -9.2298 2.00000
104 -9.1663 2.00000
105 -9.1285 2.00000
106 -9.1001 2.00000
107 -9.0675 2.00000
108 -8.9633 2.00000
109 -8.9264 2.00000
110 -8.8846 2.00000
111 -8.8546 2.00000
112 -8.7450 2.00000
113 -8.6962 2.00000
114 -8.6604 2.00000
115 -8.5700 2.00000
116 -8.5529 2.00000
117 -8.4678 2.00000
118 -8.4417 2.00000
119 -8.3608 2.00000
120 -8.3181 2.00000
121 -8.2886 2.00000
122 -8.2282 2.00000
123 -8.2124 2.00000
124 -8.2016 2.00000
125 -8.1270 2.00000
126 -8.0998 2.00000
127 -8.0348 2.00000
128 -8.0262 2.00000
129 -7.9529 2.00000
130 -7.9358 2.00000
131 -7.8917 2.00000
132 -7.7892 2.00000
133 -7.7578 2.00000
134 -7.7424 2.00000
135 -7.7179 2.00000
136 -7.6784 2.00000
137 -7.6333 2.00000
138 -7.6103 2.00000
139 -7.5881 2.00000
140 -7.5608 2.00000
141 -7.5450 2.00000
142 -7.5251 2.00000
143 -7.4692 2.00000
144 -7.4343 2.00000
145 -7.4131 2.00000
146 -7.3399 2.00000
147 -7.3163 2.00000
148 -7.2862 2.00000
149 -7.2470 2.00000
150 -7.2052 2.00000
151 -7.1578 2.00000
152 -7.1455 2.00000
153 -7.1168 2.00000
154 -7.0681 2.00000
155 -7.0406 2.00000
156 -7.0003 2.00000
157 -6.9845 2.00000
158 -6.9427 2.00000
159 -6.9026 2.00000
160 -6.8976 2.00000
161 -6.8913 2.00000
162 -6.8817 2.00000
163 -6.8758 2.00000
164 -6.8326 2.00000
165 -6.8046 2.00000
166 -6.7817 2.00000
167 -6.7510 2.00000
168 -6.7165 2.00000
169 -6.6727 2.00000
170 -6.6439 2.00000
171 -6.6084 2.00000
172 -6.5831 2.00000
173 -6.5085 2.00000
174 -6.4724 2.00000
175 -6.4253 2.00000
176 -6.4057 2.00000
177 -6.3707 2.00000
178 -6.2977 2.00000
179 -6.2491 2.00000
180 -6.1867 2.00000
181 -6.1453 2.00000
182 -6.0691 2.00000
183 -6.0371 2.00000
184 -6.0247 2.00000
185 -5.9659 2.00000
186 -5.9347 2.00000
187 -5.9005 2.00000
188 -5.8718 2.00000
189 -5.8555 2.00000
190 -5.8088 2.00000
191 -5.7610 2.00000
192 -5.7427 2.00000
193 -5.7014 2.00000
194 -5.6817 2.00000
195 -5.6435 2.00000
196 -5.6214 2.00000
197 -5.5263 2.00000
198 -5.4772 2.00000
199 -5.4291 2.00000
200 -5.3806 2.00000
201 -5.3220 2.00000
202 -5.3165 2.00000
203 -5.2457 2.00000
204 -5.2091 2.00000
205 -5.2005 2.00000
206 -5.1665 2.00000
207 -5.1206 2.00000
208 -5.0736 2.00000
209 -5.0673 2.00000
210 -5.0482 2.00000
211 -5.0405 2.00000
212 -5.0281 2.00000
213 -4.9830 2.00000
214 -4.9390 2.00000
215 -4.8834 2.00000
216 -4.8536 2.00000
217 -4.7931 2.00000
218 -4.7635 2.00000
219 -4.7417 2.00000
220 -4.7033 2.00000
221 -4.6710 2.00000
222 -4.6238 2.00000
223 -4.5963 2.00000
224 -4.5690 2.00000
225 -4.5271 2.00000
226 -4.5092 2.00000
227 -4.4702 2.00000
228 -4.4268 2.00000
229 -4.4097 2.00000
230 -4.3711 2.00000
231 -4.3490 2.00000
232 -4.3259 2.00000
233 -4.3000 2.00000
234 -4.2721 2.00000
235 -4.1864 2.00000
236 -4.1500 2.00000
237 -4.0884 2.00000
238 -4.0484 2.00000
239 -4.0414 2.00000
240 -3.9988 2.00000
241 -3.9472 2.00000
242 -3.9227 2.00000
243 -3.9130 2.00000
244 -3.8889 2.00000
245 -3.8709 2.00000
246 -3.8451 2.00000
247 -3.8265 2.00000
248 -3.7862 2.00000
249 -3.7635 2.00000
250 -3.7048 2.00000
251 -3.6832 2.00000
252 -3.6674 2.00000
253 -3.5955 2.00000
254 -3.5655 2.00000
255 -3.5262 2.00000
256 -3.5096 2.00000
257 -3.4855 2.00000
258 -3.4714 2.00000
259 -3.4183 2.00000
260 -3.3847 2.00000
261 -3.3170 2.00000
262 -3.2518 2.00000
263 -3.2013 2.00000
264 -3.1384 2.00000
265 -3.1102 2.00000
266 -3.0625 2.00000
267 -3.0333 2.00000
268 -2.9294 2.00000
269 -2.9017 2.00000
270 -2.8801 2.00001
271 -2.8509 2.00002
272 -2.7415 2.00057
273 -2.7162 2.00106
274 -2.6735 2.00284
275 -2.6589 2.00389
276 -2.6433 2.00535
277 -2.6213 2.00818
278 -2.5865 2.01507
279 -2.5495 2.02636
280 -2.5175 2.03944
281 -2.4645 2.06291
282 -2.4527 2.06688
283 -2.4146 2.06946
284 -2.3338 1.95521
285 -2.2816 1.73347
286 -2.2676 1.65081
287 -2.2552 1.57020
288 -2.2294 1.38284
289 -2.2119 1.24336
290 -2.1667 0.86374
291 -2.1254 0.53569
292 -2.0896 0.29816
293 -2.0677 0.18236
294 -2.0279 0.03337
295 -1.9727 -0.05925
296 -1.8732 -0.05094
297 -1.8020 -0.02154
298 -1.7440 -0.00813
299 -1.6883 -0.00262
300 -1.6472 -0.00101
301 -1.5822 -0.00018
302 -1.5321 -0.00004
303 -1.4133 -0.00000
304 -1.3715 -0.00000
305 -1.3156 -0.00000
306 -1.2745 -0.00000
307 -1.2179 -0.00000
308 -1.1299 -0.00000
309 -1.0437 -0.00000
310 -1.0174 -0.00000
311 -0.9391 -0.00000
312 -0.8431 -0.00000
313 -0.7727 -0.00000
314 -0.7110 -0.00000
315 -0.6658 -0.00000
316 -0.6328 -0.00000
317 -0.5958 -0.00000
318 -0.5369 -0.00000
319 -0.5005 -0.00000
320 -0.4694 -0.00000
321 -0.3874 -0.00000
322 -0.3508 -0.00000
323 -0.2660 -0.00000
324 -0.2536 -0.00000
325 -0.2052 -0.00000
326 -0.1820 -0.00000
327 -0.1272 -0.00000
328 -0.0853 -0.00000
329 -0.0339 -0.00000
330 0.0046 -0.00000
331 0.0331 -0.00000
332 0.0901 -0.00000
333 0.1384 -0.00000
334 0.1498 -0.00000
335 0.1825 -0.00000
336 0.2246 -0.00000
337 0.2691 -0.00000
338 0.2861 -0.00000
339 0.3359 -0.00000
340 0.3662 -0.00000
341 0.4154 -0.00000
342 0.4367 -0.00000
343 0.4664 -0.00000
344 0.5224 -0.00000
345 0.5357 -0.00000
346 0.6229 -0.00000
347 0.6619 -0.00000
348 0.6956 -0.00000
349 0.7256 -0.00000
350 0.7337 -0.00000
351 0.7637 -0.00000
352 0.7904 -0.00000
353 0.8415 -0.00000
354 0.8694 -0.00000
355 0.9034 -0.00000
356 0.9178 -0.00000
357 0.9682 -0.00000
358 1.0201 -0.00000
359 1.0314 -0.00000
360 1.0722 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -26.4260 2.00000
2 -24.9483 2.00000
3 -24.8771 2.00000
4 -24.4388 2.00000
5 -24.2669 2.00000
6 -24.1699 2.00000
7 -23.1892 2.00000
8 -23.0966 2.00000
9 -23.0019 2.00000
10 -22.8730 2.00000
11 -22.8078 2.00000
12 -22.6896 2.00000
13 -22.4212 2.00000
14 -22.0316 2.00000
15 -21.9215 2.00000
16 -21.6831 2.00000
17 -21.6451 2.00000
18 -21.5538 2.00000
19 -21.3819 2.00000
20 -21.2397 2.00000
21 -21.0145 2.00000
22 -21.0113 2.00000
23 -20.8651 2.00000
24 -20.8322 2.00000
25 -20.7838 2.00000
26 -20.7190 2.00000
27 -20.6754 2.00000
28 -20.5864 2.00000
29 -20.4981 2.00000
30 -20.3832 2.00000
31 -20.1277 2.00000
32 -19.9899 2.00000
33 -19.9594 2.00000
34 -19.6665 2.00000
35 -19.6192 2.00000
36 -19.5558 2.00000
37 -19.5375 2.00000
38 -19.4291 2.00000
39 -15.5984 2.00000
40 -14.5118 2.00000
41 -14.2210 2.00000
42 -13.5506 2.00000
43 -13.1792 2.00000
44 -13.0524 2.00000
45 -12.7251 2.00000
46 -12.5652 2.00000
47 -12.5123 2.00000
48 -12.4815 2.00000
49 -12.4341 2.00000
50 -12.3374 2.00000
51 -12.2470 2.00000
52 -12.1641 2.00000
53 -12.0377 2.00000
54 -11.9712 2.00000
55 -11.9221 2.00000
56 -11.8392 2.00000
57 -11.8140 2.00000
58 -11.7718 2.00000
59 -11.6947 2.00000
60 -11.6673 2.00000
61 -11.4994 2.00000
62 -11.4046 2.00000
63 -11.3672 2.00000
64 -11.3450 2.00000
65 -11.2752 2.00000
66 -11.2392 2.00000
67 -11.1936 2.00000
68 -11.1499 2.00000
69 -11.1117 2.00000
70 -11.0550 2.00000
71 -11.0366 2.00000
72 -11.0072 2.00000
73 -10.9181 2.00000
74 -10.8254 2.00000
75 -10.6786 2.00000
76 -10.6090 2.00000
77 -10.4952 2.00000
78 -10.4683 2.00000
79 -10.3768 2.00000
80 -10.3142 2.00000
81 -10.2496 2.00000
82 -10.1724 2.00000
83 -10.1378 2.00000
84 -10.0609 2.00000
85 -10.0121 2.00000
86 -9.9423 2.00000
87 -9.9079 2.00000
88 -9.8849 2.00000
89 -9.8770 2.00000
90 -9.8044 2.00000
91 -9.7560 2.00000
92 -9.7124 2.00000
93 -9.5863 2.00000
94 -9.5462 2.00000
95 -9.5341 2.00000
96 -9.5064 2.00000
97 -9.4433 2.00000
98 -9.4124 2.00000
99 -9.3732 2.00000
100 -9.3266 2.00000
101 -9.2898 2.00000
102 -9.2422 2.00000
103 -9.2013 2.00000
104 -9.1861 2.00000
105 -9.1153 2.00000
106 -9.0907 2.00000
107 -9.0238 2.00000
108 -8.9421 2.00000
109 -8.9121 2.00000
110 -8.8711 2.00000
111 -8.7841 2.00000
112 -8.7688 2.00000
113 -8.7346 2.00000
114 -8.6827 2.00000
115 -8.6659 2.00000
116 -8.6013 2.00000
117 -8.5611 2.00000
118 -8.4967 2.00000
119 -8.4574 2.00000
120 -8.4362 2.00000
121 -8.3586 2.00000
122 -8.3315 2.00000
123 -8.2580 2.00000
124 -8.2264 2.00000
125 -8.1821 2.00000
126 -8.1450 2.00000
127 -8.0973 2.00000
128 -8.0261 2.00000
129 -8.0160 2.00000
130 -7.9530 2.00000
131 -7.8979 2.00000
132 -7.8640 2.00000
133 -7.8350 2.00000
134 -7.7710 2.00000
135 -7.7018 2.00000
136 -7.6616 2.00000
137 -7.6340 2.00000
138 -7.5911 2.00000
139 -7.5658 2.00000
140 -7.5427 2.00000
141 -7.5084 2.00000
142 -7.4779 2.00000
143 -7.4236 2.00000
144 -7.4004 2.00000
145 -7.3680 2.00000
146 -7.3210 2.00000
147 -7.3052 2.00000
148 -7.2751 2.00000
149 -7.2362 2.00000
150 -7.2170 2.00000
151 -7.1762 2.00000
152 -7.1502 2.00000
153 -7.1111 2.00000
154 -7.0854 2.00000
155 -7.0427 2.00000
156 -7.0078 2.00000
157 -6.9856 2.00000
158 -6.9456 2.00000
159 -6.9026 2.00000
160 -6.8953 2.00000
161 -6.8913 2.00000
162 -6.8818 2.00000
163 -6.8470 2.00000
164 -6.8146 2.00000
165 -6.7838 2.00000
166 -6.7626 2.00000
167 -6.7235 2.00000
168 -6.6691 2.00000
169 -6.6471 2.00000
170 -6.6148 2.00000
171 -6.5826 2.00000
172 -6.5282 2.00000
173 -6.4843 2.00000
174 -6.4682 2.00000
175 -6.3708 2.00000
176 -6.3600 2.00000
177 -6.2684 2.00000
178 -6.2209 2.00000
179 -6.1996 2.00000
180 -6.1450 2.00000
181 -6.0902 2.00000
182 -6.0708 2.00000
183 -6.0464 2.00000
184 -6.0031 2.00000
185 -5.9718 2.00000
186 -5.9356 2.00000
187 -5.9070 2.00000
188 -5.8723 2.00000
189 -5.8334 2.00000
190 -5.8091 2.00000
191 -5.7636 2.00000
192 -5.7393 2.00000
193 -5.7047 2.00000
194 -5.6736 2.00000
195 -5.6535 2.00000
196 -5.6042 2.00000
197 -5.5995 2.00000
198 -5.5530 2.00000
199 -5.5049 2.00000
200 -5.4297 2.00000
201 -5.3590 2.00000
202 -5.3247 2.00000
203 -5.3040 2.00000
204 -5.2614 2.00000
205 -5.1999 2.00000
206 -5.1453 2.00000
207 -5.1062 2.00000
208 -5.0812 2.00000
209 -5.0519 2.00000
210 -5.0246 2.00000
211 -4.9930 2.00000
212 -4.9467 2.00000
213 -4.8995 2.00000
214 -4.8442 2.00000
215 -4.8050 2.00000
216 -4.7872 2.00000
217 -4.7448 2.00000
218 -4.7306 2.00000
219 -4.6948 2.00000
220 -4.6528 2.00000
221 -4.5935 2.00000
222 -4.5873 2.00000
223 -4.5591 2.00000
224 -4.5276 2.00000
225 -4.4784 2.00000
226 -4.4671 2.00000
227 -4.4489 2.00000
228 -4.4134 2.00000
229 -4.3883 2.00000
230 -4.3497 2.00000
231 -4.3409 2.00000
232 -4.3184 2.00000
233 -4.3017 2.00000
234 -4.2719 2.00000
235 -4.2479 2.00000
236 -4.2300 2.00000
237 -4.1915 2.00000
238 -4.1715 2.00000
239 -4.1624 2.00000
240 -4.1204 2.00000
241 -4.0774 2.00000
242 -4.0613 2.00000
243 -4.0421 2.00000
244 -3.9875 2.00000
245 -3.9758 2.00000
246 -3.9474 2.00000
247 -3.8911 2.00000
248 -3.8509 2.00000
249 -3.8245 2.00000
250 -3.7899 2.00000
251 -3.7495 2.00000
252 -3.7014 2.00000
253 -3.6626 2.00000
254 -3.5605 2.00000
255 -3.5423 2.00000
256 -3.4841 2.00000
257 -3.4284 2.00000
258 -3.3437 2.00000
259 -3.3066 2.00000
260 -3.2760 2.00000
261 -3.2568 2.00000
262 -3.2105 2.00000
263 -3.1934 2.00000
264 -3.1461 2.00000
265 -3.1179 2.00000
266 -3.0794 2.00000
267 -3.0272 2.00000
268 -2.9702 2.00000
269 -2.8772 2.00001
270 -2.8564 2.00002
271 -2.8111 2.00008
272 -2.7537 2.00041
273 -2.7307 2.00074
274 -2.6998 2.00157
275 -2.6316 2.00673
276 -2.5991 2.01218
277 -2.5777 2.01734
278 -2.5541 2.02472
279 -2.5330 2.03277
280 -2.5123 2.04180
281 -2.4944 2.05001
282 -2.4802 2.05648
283 -2.4318 2.07080
284 -2.3940 2.06001
285 -2.3877 2.05496
286 -2.3480 1.99268
287 -2.2986 1.82064
288 -2.2892 1.77409
289 -2.1995 1.14067
290 -2.1676 0.87142
291 -2.1239 0.52476
292 -2.0844 0.26854
293 -1.9999 -0.02770
294 -1.9108 -0.06626
295 -1.8680 -0.04852
296 -1.8112 -0.02459
297 -1.7581 -0.01052
298 -1.6700 -0.00173
299 -1.6249 -0.00058
300 -1.6087 -0.00038
301 -1.5519 -0.00008
302 -1.5304 -0.00004
303 -1.4402 -0.00000
304 -1.3530 -0.00000
305 -1.2976 -0.00000
306 -1.2106 -0.00000
307 -1.1477 -0.00000
308 -1.0733 -0.00000
309 -1.0362 -0.00000
310 -0.9844 -0.00000
311 -0.9474 -0.00000
312 -0.8756 -0.00000
313 -0.8492 -0.00000
314 -0.7720 -0.00000
315 -0.7605 -0.00000
316 -0.6564 -0.00000
317 -0.6253 -0.00000
318 -0.5127 -0.00000
319 -0.4820 -0.00000
320 -0.4101 -0.00000
321 -0.3790 -0.00000
322 -0.3260 -0.00000
323 -0.2645 -0.00000
324 -0.2106 -0.00000
325 -0.1878 -0.00000
326 -0.1630 -0.00000
327 -0.1345 -0.00000
328 -0.1031 -0.00000
329 -0.0743 -0.00000
330 -0.0330 -0.00000
331 -0.0033 -0.00000
332 0.0223 -0.00000
333 0.1098 -0.00000
334 0.1674 -0.00000
335 0.1905 -0.00000
336 0.2102 -0.00000
337 0.2537 -0.00000
338 0.2807 -0.00000
339 0.2967 -0.00000
340 0.3416 -0.00000
341 0.3728 -0.00000
342 0.3883 -0.00000
343 0.4341 -0.00000
344 0.4646 -0.00000
345 0.5189 -0.00000
346 0.5472 -0.00000
347 0.5701 -0.00000
348 0.5973 -0.00000
349 0.6527 -0.00000
350 0.6602 -0.00000
351 0.7390 -0.00000
352 0.7658 -0.00000
353 0.7829 -0.00000
354 0.8033 -0.00000
355 0.8448 -0.00000
356 0.8817 -0.00000
357 0.9319 -0.00000
358 0.9768 -0.00000
359 0.9982 -0.00000
360 1.0270 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -26.4260 2.00000
2 -24.9482 2.00000
3 -24.8771 2.00000
4 -24.4390 2.00000
5 -24.2667 2.00000
6 -24.1699 2.00000
7 -23.1892 2.00000
8 -23.0972 2.00000
9 -23.0018 2.00000
10 -22.8731 2.00000
11 -22.8077 2.00000
12 -22.6888 2.00000
13 -22.4210 2.00000
14 -22.0315 2.00000
15 -21.9207 2.00000
16 -21.6836 2.00000
17 -21.6465 2.00000
18 -21.5546 2.00000
19 -21.3829 2.00000
20 -21.2372 2.00000
21 -21.0163 2.00000
22 -21.0095 2.00000
23 -20.8650 2.00000
24 -20.8330 2.00000
25 -20.7823 2.00000
26 -20.7180 2.00000
27 -20.6740 2.00000
28 -20.5877 2.00000
29 -20.5007 2.00000
30 -20.3839 2.00000
31 -20.1266 2.00000
32 -19.9904 2.00000
33 -19.9591 2.00000
34 -19.6708 2.00000
35 -19.6185 2.00000
36 -19.5551 2.00000
37 -19.5339 2.00000
38 -19.4290 2.00000
39 -15.5984 2.00000
40 -14.5118 2.00000
41 -14.2210 2.00000
42 -13.5422 2.00000
43 -13.0947 2.00000
44 -13.0200 2.00000
45 -12.8710 2.00000
46 -12.7099 2.00000
47 -12.6548 2.00000
48 -12.5121 2.00000
49 -12.4546 2.00000
50 -12.2444 2.00000
51 -12.1186 2.00000
52 -12.0271 2.00000
53 -11.9912 2.00000
54 -11.9109 2.00000
55 -11.8559 2.00000
56 -11.8381 2.00000
57 -11.7766 2.00000
58 -11.7287 2.00000
59 -11.6250 2.00000
60 -11.5856 2.00000
61 -11.5595 2.00000
62 -11.4576 2.00000
63 -11.4216 2.00000
64 -11.3671 2.00000
65 -11.3271 2.00000
66 -11.2619 2.00000
67 -11.2344 2.00000
68 -11.1946 2.00000
69 -11.1657 2.00000
70 -11.1233 2.00000
71 -11.0891 2.00000
72 -10.9233 2.00000
73 -10.8780 2.00000
74 -10.8250 2.00000
75 -10.7368 2.00000
76 -10.5352 2.00000
77 -10.4954 2.00000
78 -10.4020 2.00000
79 -10.3393 2.00000
80 -10.2930 2.00000
81 -10.2623 2.00000
82 -10.2057 2.00000
83 -10.1706 2.00000
84 -10.0579 2.00000
85 -10.0178 2.00000
86 -9.9790 2.00000
87 -9.9597 2.00000
88 -9.9250 2.00000
89 -9.8748 2.00000
90 -9.8269 2.00000
91 -9.7822 2.00000
92 -9.7381 2.00000
93 -9.6760 2.00000
94 -9.5717 2.00000
95 -9.5502 2.00000
96 -9.5122 2.00000
97 -9.4604 2.00000
98 -9.4233 2.00000
99 -9.3712 2.00000
100 -9.3348 2.00000
101 -9.2974 2.00000
102 -9.2727 2.00000
103 -9.2289 2.00000
104 -9.1704 2.00000
105 -9.1462 2.00000
106 -9.0920 2.00000
107 -9.0791 2.00000
108 -8.9672 2.00000
109 -8.9222 2.00000
110 -8.8712 2.00000
111 -8.8190 2.00000
112 -8.7699 2.00000
113 -8.6892 2.00000
114 -8.6468 2.00000
115 -8.5649 2.00000
116 -8.5539 2.00000
117 -8.4860 2.00000
118 -8.4466 2.00000
119 -8.3837 2.00000
120 -8.3423 2.00000
121 -8.2918 2.00000
122 -8.2435 2.00000
123 -8.2216 2.00000
124 -8.1668 2.00000
125 -8.1294 2.00000
126 -8.0941 2.00000
127 -8.0506 2.00000
128 -8.0009 2.00000
129 -7.9576 2.00000
130 -7.9251 2.00000
131 -7.8750 2.00000
132 -7.8168 2.00000
133 -7.7667 2.00000
134 -7.7433 2.00000
135 -7.7093 2.00000
136 -7.6753 2.00000
137 -7.6583 2.00000
138 -7.6198 2.00000
139 -7.5839 2.00000
140 -7.5627 2.00000
141 -7.5366 2.00000
142 -7.5170 2.00000
143 -7.4695 2.00000
144 -7.4226 2.00000
145 -7.4027 2.00000
146 -7.3730 2.00000
147 -7.3057 2.00000
148 -7.2638 2.00000
149 -7.2403 2.00000
150 -7.1994 2.00000
151 -7.1554 2.00000
152 -7.1210 2.00000
153 -7.0899 2.00000
154 -7.0659 2.00000
155 -7.0355 2.00000
156 -7.0071 2.00000
157 -6.9832 2.00000
158 -6.9409 2.00000
159 -6.9210 2.00000
160 -6.9026 2.00000
161 -6.8913 2.00000
162 -6.8817 2.00000
163 -6.8575 2.00000
164 -6.8382 2.00000
165 -6.8098 2.00000
166 -6.7862 2.00000
167 -6.7581 2.00000
168 -6.7172 2.00000
169 -6.6857 2.00000
170 -6.6469 2.00000
171 -6.5919 2.00000
172 -6.5623 2.00000
173 -6.5469 2.00000
174 -6.5067 2.00000
175 -6.4390 2.00000
176 -6.4192 2.00000
177 -6.3573 2.00000
178 -6.2943 2.00000
179 -6.2360 2.00000
180 -6.2195 2.00000
181 -6.1466 2.00000
182 -6.0889 2.00000
183 -6.0548 2.00000
184 -6.0276 2.00000
185 -5.9840 2.00000
186 -5.9645 2.00000
187 -5.9297 2.00000
188 -5.8694 2.00000
189 -5.8507 2.00000
190 -5.8110 2.00000
191 -5.7999 2.00000
192 -5.7647 2.00000
193 -5.6838 2.00000
194 -5.6657 2.00000
195 -5.6006 2.00000
196 -5.5808 2.00000
197 -5.5302 2.00000
198 -5.4610 2.00000
199 -5.4078 2.00000
200 -5.3716 2.00000
201 -5.3264 2.00000
202 -5.2855 2.00000
203 -5.2377 2.00000
204 -5.1771 2.00000
205 -5.1548 2.00000
206 -5.1347 2.00000
207 -5.1246 2.00000
208 -5.0990 2.00000
209 -5.0808 2.00000
210 -5.0555 2.00000
211 -5.0303 2.00000
212 -4.9692 2.00000
213 -4.9429 2.00000
214 -4.9051 2.00000
215 -4.8561 2.00000
216 -4.8441 2.00000
217 -4.8035 2.00000
218 -4.7637 2.00000
219 -4.7413 2.00000
220 -4.6936 2.00000
221 -4.6358 2.00000
222 -4.6129 2.00000
223 -4.5976 2.00000
224 -4.5637 2.00000
225 -4.5031 2.00000
226 -4.4879 2.00000
227 -4.4644 2.00000
228 -4.4236 2.00000
229 -4.4144 2.00000
230 -4.3826 2.00000
231 -4.3506 2.00000
232 -4.3402 2.00000
233 -4.2830 2.00000
234 -4.2546 2.00000
235 -4.2383 2.00000
236 -4.1894 2.00000
237 -4.1684 2.00000
238 -4.1470 2.00000
239 -4.1336 2.00000
240 -4.1014 2.00000
241 -4.0487 2.00000
242 -4.0294 2.00000
243 -3.9348 2.00000
244 -3.9065 2.00000
245 -3.8719 2.00000
246 -3.8615 2.00000
247 -3.8123 2.00000
248 -3.7531 2.00000
249 -3.7267 2.00000
250 -3.7092 2.00000
251 -3.6410 2.00000
252 -3.6047 2.00000
253 -3.5759 2.00000
254 -3.5550 2.00000
255 -3.5207 2.00000
256 -3.4982 2.00000
257 -3.4378 2.00000
258 -3.4295 2.00000
259 -3.3841 2.00000
260 -3.3437 2.00000
261 -3.2936 2.00000
262 -3.2387 2.00000
263 -3.1887 2.00000
264 -3.1333 2.00000
265 -3.0951 2.00000
266 -3.0669 2.00000
267 -3.0432 2.00000
268 -3.0073 2.00000
269 -2.9228 2.00000
270 -2.8370 2.00004
271 -2.7922 2.00014
272 -2.7782 2.00021
273 -2.7325 2.00071
274 -2.6850 2.00221
275 -2.6609 2.00372
276 -2.6468 2.00498
277 -2.6079 2.01044
278 -2.5486 2.02670
279 -2.5218 2.03755
280 -2.5044 2.04540
281 -2.4935 2.05044
282 -2.4383 2.07012
283 -2.4161 2.06979
284 -2.3938 2.05986
285 -2.3789 2.04600
286 -2.3080 1.86244
287 -2.2748 1.69481
288 -2.2260 1.35654
289 -2.1967 1.11736
290 -2.1576 0.78885
291 -2.1345 0.60395
292 -2.1047 0.39177
293 -2.0841 0.26686
294 -2.0376 0.06264
295 -1.9862 -0.04654
296 -1.8951 -0.06057
297 -1.7247 -0.00561
298 -1.6796 -0.00215
299 -1.6138 -0.00043
300 -1.5507 -0.00007
301 -1.5119 -0.00002
302 -1.4663 -0.00000
303 -1.4316 -0.00000
304 -1.3381 -0.00000
305 -1.3081 -0.00000
306 -1.2577 -0.00000
307 -1.2017 -0.00000
308 -1.1791 -0.00000
309 -1.0979 -0.00000
310 -1.0512 -0.00000
311 -0.9702 -0.00000
312 -0.9141 -0.00000
313 -0.7986 -0.00000
314 -0.7295 -0.00000
315 -0.6971 -0.00000
316 -0.6342 -0.00000
317 -0.5930 -0.00000
318 -0.5712 -0.00000
319 -0.5182 -0.00000
320 -0.4574 -0.00000
321 -0.3746 -0.00000
322 -0.3072 -0.00000
323 -0.2310 -0.00000
324 -0.2114 -0.00000
325 -0.1704 -0.00000
326 -0.1314 -0.00000
327 -0.1103 -0.00000
328 -0.0507 -0.00000
329 -0.0120 -0.00000
330 0.0041 -0.00000
331 0.0236 -0.00000
332 0.0801 -0.00000
333 0.1317 -0.00000
334 0.1618 -0.00000
335 0.1898 -0.00000
336 0.2243 -0.00000
337 0.2494 -0.00000
338 0.3062 -0.00000
339 0.3484 -0.00000
340 0.4226 -0.00000
341 0.4395 -0.00000
342 0.4535 -0.00000
343 0.4984 -0.00000
344 0.5475 -0.00000
345 0.5726 -0.00000
346 0.5989 -0.00000
347 0.6187 -0.00000
348 0.6443 -0.00000
349 0.6606 -0.00000
350 0.7020 -0.00000
351 0.7270 -0.00000
352 0.7623 -0.00000
353 0.7759 -0.00000
354 0.8063 -0.00000
355 0.8310 -0.00000
356 0.8612 -0.00000
357 0.9108 -0.00000
358 0.9357 -0.00000
359 0.9686 -0.00000
360 1.0355 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -26.4260 2.00000
2 -24.9482 2.00000
3 -24.8771 2.00000
4 -24.4390 2.00000
5 -24.2667 2.00000
6 -24.1699 2.00000
7 -23.1892 2.00000
8 -23.0972 2.00000
9 -23.0018 2.00000
10 -22.8731 2.00000
11 -22.8077 2.00000
12 -22.6888 2.00000
13 -22.4210 2.00000
14 -22.0315 2.00000
15 -21.9207 2.00000
16 -21.6834 2.00000
17 -21.6468 2.00000
18 -21.5544 2.00000
19 -21.3831 2.00000
20 -21.2371 2.00000
21 -21.0155 2.00000
22 -21.0106 2.00000
23 -20.8642 2.00000
24 -20.8337 2.00000
25 -20.7819 2.00000
26 -20.7189 2.00000
27 -20.6735 2.00000
28 -20.5878 2.00000
29 -20.5006 2.00000
30 -20.3839 2.00000
31 -20.1266 2.00000
32 -19.9904 2.00000
33 -19.9591 2.00000
34 -19.6708 2.00000
35 -19.6185 2.00000
36 -19.5551 2.00000
37 -19.5339 2.00000
38 -19.4291 2.00000
39 -15.5984 2.00000
40 -14.5118 2.00000
41 -14.2210 2.00000
42 -13.5424 2.00000
43 -13.1133 2.00000
44 -12.9683 2.00000
45 -12.8456 2.00000
46 -12.8054 2.00000
47 -12.7059 2.00000
48 -12.4522 2.00000
49 -12.3303 2.00000
50 -12.2340 2.00000
51 -12.1914 2.00000
52 -12.0753 2.00000
53 -11.9987 2.00000
54 -11.9004 2.00000
55 -11.8760 2.00000
56 -11.8410 2.00000
57 -11.8011 2.00000
58 -11.7440 2.00000
59 -11.6395 2.00000
60 -11.5617 2.00000
61 -11.4795 2.00000
62 -11.4284 2.00000
63 -11.4222 2.00000
64 -11.3692 2.00000
65 -11.3094 2.00000
66 -11.2861 2.00000
67 -11.2444 2.00000
68 -11.2151 2.00000
69 -11.1533 2.00000
70 -11.1138 2.00000
71 -11.1012 2.00000
72 -11.0010 2.00000
73 -10.8661 2.00000
74 -10.7284 2.00000
75 -10.6735 2.00000
76 -10.5970 2.00000
77 -10.4955 2.00000
78 -10.4292 2.00000
79 -10.3863 2.00000
80 -10.3131 2.00000
81 -10.2705 2.00000
82 -10.2360 2.00000
83 -10.1632 2.00000
84 -10.0587 2.00000
85 -9.9992 2.00000
86 -9.9749 2.00000
87 -9.9384 2.00000
88 -9.9200 2.00000
89 -9.8693 2.00000
90 -9.8188 2.00000
91 -9.7852 2.00000
92 -9.7002 2.00000
93 -9.6553 2.00000
94 -9.5638 2.00000
95 -9.5492 2.00000
96 -9.5169 2.00000
97 -9.4518 2.00000
98 -9.4155 2.00000
99 -9.3942 2.00000
100 -9.3390 2.00000
101 -9.3167 2.00000
102 -9.2669 2.00000
103 -9.2175 2.00000
104 -9.1775 2.00000
105 -9.1408 2.00000
106 -9.1152 2.00000
107 -9.0660 2.00000
108 -8.9906 2.00000
109 -8.9333 2.00000
110 -8.8755 2.00000
111 -8.8605 2.00000
112 -8.7397 2.00000
113 -8.6896 2.00000
114 -8.6583 2.00000
115 -8.5680 2.00000
116 -8.5135 2.00000
117 -8.4589 2.00000
118 -8.4154 2.00000
119 -8.3856 2.00000
120 -8.3593 2.00000
121 -8.2790 2.00000
122 -8.2602 2.00000
123 -8.2322 2.00000
124 -8.2025 2.00000
125 -8.1358 2.00000
126 -8.0794 2.00000
127 -8.0288 2.00000
128 -7.9825 2.00000
129 -7.9505 2.00000
130 -7.9280 2.00000
131 -7.8963 2.00000
132 -7.8247 2.00000
133 -7.7875 2.00000
134 -7.7596 2.00000
135 -7.7028 2.00000
136 -7.6884 2.00000
137 -7.6531 2.00000
138 -7.6150 2.00000
139 -7.5852 2.00000
140 -7.5424 2.00000
141 -7.5362 2.00000
142 -7.5156 2.00000
143 -7.4690 2.00000
144 -7.4414 2.00000
145 -7.3921 2.00000
146 -7.3547 2.00000
147 -7.3171 2.00000
148 -7.2629 2.00000
149 -7.2127 2.00000
150 -7.1875 2.00000
151 -7.1764 2.00000
152 -7.1547 2.00000
153 -7.1012 2.00000
154 -7.0757 2.00000
155 -7.0252 2.00000
156 -7.0006 2.00000
157 -6.9757 2.00000
158 -6.9169 2.00000
159 -6.9026 2.00000
160 -6.8983 2.00000
161 -6.8913 2.00000
162 -6.8817 2.00000
163 -6.8528 2.00000
164 -6.8257 2.00000
165 -6.8106 2.00000
166 -6.7821 2.00000
167 -6.7466 2.00000
168 -6.7189 2.00000
169 -6.6939 2.00000
170 -6.6657 2.00000
171 -6.6120 2.00000
172 -6.5804 2.00000
173 -6.5573 2.00000
174 -6.4892 2.00000
175 -6.4579 2.00000
176 -6.4135 2.00000
177 -6.3669 2.00000
178 -6.2953 2.00000
179 -6.2672 2.00000
180 -6.2091 2.00000
181 -6.1356 2.00000
182 -6.1038 2.00000
183 -6.0710 2.00000
184 -6.0135 2.00000
185 -5.9824 2.00000
186 -5.9299 2.00000
187 -5.9031 2.00000
188 -5.8682 2.00000
189 -5.8581 2.00000
190 -5.8216 2.00000
191 -5.7706 2.00000
192 -5.7245 2.00000
193 -5.6900 2.00000
194 -5.6722 2.00000
195 -5.6256 2.00000
196 -5.6084 2.00000
197 -5.5137 2.00000
198 -5.4757 2.00000
199 -5.3939 2.00000
200 -5.3633 2.00000
201 -5.3257 2.00000
202 -5.3049 2.00000
203 -5.2534 2.00000
204 -5.2191 2.00000
205 -5.1573 2.00000
206 -5.1355 2.00000
207 -5.1202 2.00000
208 -5.0925 2.00000
209 -5.0469 2.00000
210 -5.0297 2.00000
211 -4.9880 2.00000
212 -4.9735 2.00000
213 -4.9346 2.00000
214 -4.9202 2.00000
215 -4.9019 2.00000
216 -4.8222 2.00000
217 -4.7953 2.00000
218 -4.7482 2.00000
219 -4.7306 2.00000
220 -4.6595 2.00000
221 -4.6491 2.00000
222 -4.6200 2.00000
223 -4.5725 2.00000
224 -4.5497 2.00000
225 -4.5372 2.00000
226 -4.5096 2.00000
227 -4.4791 2.00000
228 -4.4550 2.00000
229 -4.4379 2.00000
230 -4.4163 2.00000
231 -4.3739 2.00000
232 -4.3349 2.00000
233 -4.3200 2.00000
234 -4.2896 2.00000
235 -4.2746 2.00000
236 -4.2667 2.00000
237 -4.1899 2.00000
238 -4.1149 2.00000
239 -4.0587 2.00000
240 -4.0272 2.00000
241 -3.9817 2.00000
242 -3.9569 2.00000
243 -3.9107 2.00000
244 -3.8809 2.00000
245 -3.8741 2.00000
246 -3.8368 2.00000
247 -3.8213 2.00000
248 -3.7881 2.00000
249 -3.7564 2.00000
250 -3.7232 2.00000
251 -3.6450 2.00000
252 -3.6271 2.00000
253 -3.5775 2.00000
254 -3.5482 2.00000
255 -3.5117 2.00000
256 -3.4821 2.00000
257 -3.4632 2.00000
258 -3.4211 2.00000
259 -3.4134 2.00000
260 -3.3530 2.00000
261 -3.2524 2.00000
262 -3.1964 2.00000
263 -3.1824 2.00000
264 -3.1287 2.00000
265 -3.1018 2.00000
266 -3.0714 2.00000
267 -3.0557 2.00000
268 -3.0014 2.00000
269 -2.9885 2.00000
270 -2.8865 2.00001
271 -2.7781 2.00021
272 -2.7265 2.00083
273 -2.7236 2.00089
274 -2.6949 2.00176
275 -2.6920 2.00188
276 -2.6659 2.00335
277 -2.6125 2.00962
278 -2.6000 2.01200
279 -2.5475 2.02709
280 -2.5058 2.04476
281 -2.4437 2.06916
282 -2.4033 2.06551
283 -2.3781 2.04504
284 -2.3663 2.02856
285 -2.3456 1.98702
286 -2.2929 1.79328
287 -2.2790 1.71901
288 -2.2521 1.54925
289 -2.2118 1.24235
290 -2.1886 1.04923
291 -2.1286 0.55969
292 -2.0884 0.29151
293 -2.0466 0.09385
294 -1.9758 -0.05675
295 -1.8881 -0.05764
296 -1.8801 -0.05408
297 -1.8402 -0.03596
298 -1.7916 -0.01837
299 -1.7448 -0.00826
300 -1.5910 -0.00023
301 -1.5421 -0.00006
302 -1.4941 -0.00001
303 -1.3998 -0.00000
304 -1.3541 -0.00000
305 -1.3058 -0.00000
306 -1.2159 -0.00000
307 -1.1503 -0.00000
308 -1.0947 -0.00000
309 -1.0430 -0.00000
310 -0.9680 -0.00000
311 -0.9160 -0.00000
312 -0.8844 -0.00000
313 -0.8082 -0.00000
314 -0.7882 -0.00000
315 -0.7282 -0.00000
316 -0.6633 -0.00000
317 -0.6459 -0.00000
318 -0.5946 -0.00000
319 -0.5036 -0.00000
320 -0.4320 -0.00000
321 -0.3764 -0.00000
322 -0.3155 -0.00000
323 -0.2385 -0.00000
324 -0.2150 -0.00000
325 -0.1770 -0.00000
326 -0.1286 -0.00000
327 -0.0762 -0.00000
328 -0.0463 -0.00000
329 -0.0162 -0.00000
330 0.0152 -0.00000
331 0.0229 -0.00000
332 0.0709 -0.00000
333 0.1225 -0.00000
334 0.1424 -0.00000
335 0.1661 -0.00000
336 0.2228 -0.00000
337 0.2310 -0.00000
338 0.3064 -0.00000
339 0.3382 -0.00000
340 0.3751 -0.00000
341 0.4042 -0.00000
342 0.4405 -0.00000
343 0.5060 -0.00000
344 0.5351 -0.00000
345 0.5631 -0.00000
346 0.5863 -0.00000
347 0.6177 -0.00000
348 0.6682 -0.00000
349 0.6874 -0.00000
350 0.7235 -0.00000
351 0.7459 -0.00000
352 0.7623 -0.00000
353 0.7952 -0.00000
354 0.8331 -0.00000
355 0.8745 -0.00000
356 0.8853 -0.00000
357 0.9428 -0.00000
358 0.9694 -0.00000
359 1.0034 -0.00000
360 1.0273 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.488 27.197 -0.002 0.021 0.003 -0.003 0.040 0.006
27.197 37.960 -0.002 0.030 0.005 -0.004 0.056 0.009
-0.002 -0.002 4.324 -0.001 -0.001 8.067 -0.002 -0.001
0.021 0.030 -0.001 4.322 -0.000 -0.002 8.063 -0.001
0.003 0.005 -0.001 -0.000 4.319 -0.001 -0.001 8.057
-0.003 -0.004 8.067 -0.002 -0.001 15.059 -0.004 -0.003
0.040 0.056 -0.002 8.063 -0.001 -0.004 15.052 -0.001
0.006 0.009 -0.001 -0.001 8.057 -0.003 -0.001 15.041
total augmentation occupancy for first ion, spin component: 1
5.431 -2.319 0.313 1.135 -0.964 -0.130 -0.425 0.365
-2.319 1.334 -0.209 -1.034 0.601 0.080 0.331 -0.207
0.313 -0.209 1.770 0.303 -0.035 -0.413 -0.108 0.083
1.135 -1.034 0.303 3.348 -0.758 -0.107 -0.926 0.265
-0.964 0.601 -0.035 -0.758 2.974 0.086 0.271 -0.733
-0.130 0.080 -0.413 -0.107 0.086 0.110 0.039 -0.039
-0.425 0.331 -0.108 -0.926 0.271 0.039 0.275 -0.095
0.365 -0.207 0.083 0.265 -0.733 -0.039 -0.095 0.205
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186901.66889184895.48960************ 1.96613 159.36999 -145.88804
Hartree191221.41402190104.13954************ -102.29847 105.55304 -16.17559
E(xc) -2218.33342 -2215.46828 -2219.66520 -0.50628 -0.02597 1.03496
Local ************************376117.80161 49.43004 -255.28340 146.43992
n-local 2002.63162 1861.96283 2019.14986 32.54917 2.48410 -17.49492
augment -170.88057 -156.02682 -186.16566 -5.48411 -0.42466 1.75161
Kinetic 7490.31152 7430.08756 7336.38725 5.10670 -1.42841 16.37405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5239722 -49.2538582 55.6376952 -19.2368219 10.2446792 -13.9580232
in kB -0.7193646 -10.0544157 11.3575775 -3.9269006 2.0912933 -2.8493152
external PRESSURE = 0.1945991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.183E+02 0.782E+01 0.158E+03 0.159E+02 -.733E+01 -.166E+03 0.288E+01 -.314E-01 0.842E+01 -.570E-04 0.158E-04 0.766E-04
-.421E+01 0.132E+02 0.135E+03 0.453E+01 -.117E+02 -.144E+03 0.649E-01 -.159E+01 0.129E+02 0.182E-04 0.515E-04 0.613E-04
-.608E+00 -.466E+01 0.414E+03 0.538E+00 0.470E+01 -.415E+03 0.131E+00 -.559E-01 0.953E+00 0.584E-05 0.285E-04 0.657E-04
0.371E+00 -.267E+01 0.413E+03 -.435E+00 0.299E+01 -.414E+03 0.223E-01 -.229E+00 0.968E+00 0.160E-04 0.860E-05 0.547E-04
0.117E+01 0.284E+01 0.296E+03 -.975E+00 -.276E+01 -.295E+03 0.235E-02 -.631E+00 -.104E+01 0.242E-05 -.823E-05 0.686E-04
-.268E+02 0.149E+02 0.246E+03 0.224E+02 -.131E+02 -.242E+03 0.903E+01 -.421E+01 -.224E+02 -.224E-04 0.208E-04 0.335E-04
0.270E-01 -.241E+01 0.521E+03 -.146E+00 0.264E+01 -.523E+03 0.153E+00 -.271E+00 0.229E+01 0.850E-05 0.231E-04 0.617E-04
0.304E+02 -.621E+00 0.196E+03 -.272E+02 0.409E+01 -.200E+03 -.426E+01 -.590E+01 0.162E+01 0.273E-04 0.645E-04 0.386E-04
-.343E+01 -.623E+01 0.427E+03 0.333E+01 0.625E+01 -.428E+03 0.134E+00 -.192E-01 0.979E+00 -.182E-04 0.163E-04 0.809E-04
-.509E+00 -.606E+01 0.420E+03 0.558E+00 0.615E+01 -.421E+03 -.754E-01 -.284E-01 0.835E+00 0.213E-05 0.280E-04 0.869E-04
-.315E+01 -.100E+02 0.302E+03 0.249E+01 0.979E+01 -.300E+03 0.704E+00 -.487E-01 -.181E+01 -.438E-05 0.438E-04 0.773E-04
-.261E+01 -.535E+02 0.231E+03 0.291E+01 0.478E+02 -.230E+03 -.166E+01 0.102E+02 -.117E+02 0.104E-04 -.696E-04 0.155E-03
-.129E+01 -.409E+01 0.527E+03 0.130E+01 0.389E+01 -.529E+03 0.315E-01 0.639E-01 0.204E+01 -.112E-04 0.133E-04 0.408E-04
0.768E+01 0.268E+02 0.255E+03 -.654E+01 -.262E+02 -.265E+03 -.326E+01 -.351E+01 0.149E+01 0.177E-04 0.190E-04 0.691E-04
0.585E+00 0.780E+01 0.427E+03 -.468E+00 -.791E+01 -.428E+03 -.142E+00 0.316E-01 0.819E+00 0.134E-05 -.130E-04 0.479E-04
-.353E+01 0.420E+01 0.426E+03 0.353E+01 -.424E+01 -.427E+03 0.370E-01 0.683E-02 0.107E+01 0.121E-05 -.103E-04 0.492E-04
-.121E+02 -.337E+01 0.320E+03 0.114E+02 0.306E+01 -.319E+03 0.628E+00 0.471E+00 -.166E+01 -.136E-06 -.107E-04 0.824E-04
-.177E+02 -.115E+02 0.193E+03 0.182E+02 0.750E+01 -.198E+03 -.163E+01 0.510E+01 0.564E+01 0.155E-04 -.382E-04 0.950E-04
-.130E+01 0.359E+01 0.530E+03 0.125E+01 -.384E+01 -.532E+03 0.230E-01 0.169E+00 0.254E+01 0.554E-06 -.120E-04 0.239E-04
0.599E+01 0.168E+02 0.162E+03 -.608E+01 -.161E+02 -.171E+03 0.244E+00 -.924E+00 0.728E+01 -.612E-04 -.526E-04 0.826E-04
0.726E+00 0.421E+01 0.414E+03 -.717E+00 -.431E+01 -.415E+03 0.123E-03 0.245E-01 0.127E+01 0.277E-05 -.320E-04 0.811E-04
-.482E+00 0.695E+01 0.416E+03 0.452E+00 -.687E+01 -.417E+03 -.293E-01 -.546E-02 0.904E+00 -.410E-05 -.282E-04 0.669E-04
0.332E+00 0.139E+02 0.312E+03 -.224E+00 -.138E+02 -.310E+03 0.708E-01 -.116E-01 -.143E+01 -.634E-05 -.125E-04 0.556E-04
0.291E+00 0.395E+01 0.522E+03 -.180E+00 -.382E+01 -.525E+03 -.521E-01 -.233E+00 0.242E+01 0.636E-05 -.253E-04 0.563E-04
-.256E+00 -.840E+00 0.413E+03 0.256E+00 0.695E+00 -.414E+03 0.109E+00 0.657E-01 0.987E+00 -.194E-04 -.236E-04 0.538E-04
0.263E+00 0.335E+01 0.299E+03 -.118E+00 -.348E+01 -.299E+03 -.309E+00 0.334E+00 -.734E-01 -.210E-05 -.326E-04 0.519E-04
-.162E-01 0.140E+01 0.413E+03 0.592E-01 -.137E+01 -.414E+03 0.570E-02 -.104E-02 0.628E+00 -.154E-05 -.252E-04 0.675E-04
0.224E+02 -.452E+02 0.205E+03 -.203E+02 0.398E+02 -.206E+03 -.244E+01 0.948E+01 -.647E+01 -.734E-05 0.248E-04 0.294E-04
-.188E+00 -.117E-01 0.521E+03 0.267E+00 -.189E+00 -.523E+03 -.506E-01 0.100E+00 0.226E+01 -.105E-04 -.238E-04 0.494E-04
0.209E+02 -.231E+02 0.145E+03 -.188E+02 0.234E+02 -.154E+03 -.178E+01 0.163E+00 0.120E+02 0.385E-04 0.264E-04 -.934E-05
0.182E+00 -.123E+01 0.520E+03 -.180E+00 0.128E+01 -.523E+03 -.444E-01 0.313E-01 0.267E+01 0.529E-05 -.114E-04 0.627E-04
0.192E+01 -.778E+01 0.420E+03 -.186E+01 0.771E+01 -.421E+03 0.557E-01 0.225E-01 0.106E+01 0.296E-04 0.500E-04 0.751E-04
0.549E+00 -.811E+01 0.302E+03 -.602E+00 0.823E+01 -.302E+03 -.168E+00 -.264E+00 0.113E+00 0.922E-05 0.326E-04 0.257E-04
-.963E+00 -.776E+01 0.418E+03 0.920E+00 0.781E+01 -.419E+03 -.452E-02 -.374E-01 0.136E+01 -.173E-04 0.324E-04 0.606E-04
-.153E+01 -.818E+01 0.298E+03 0.646E+00 0.791E+01 -.297E+03 0.880E+00 0.576E+00 -.805E+00 -.140E-04 0.105E-04 0.396E-04
-.754E+00 -.154E+02 0.171E+03 -.832E+00 0.161E+02 -.182E+03 0.434E+00 -.781E-01 0.128E+02 0.957E-05 -.215E-04 0.583E-04
0.340E+00 -.543E+01 0.525E+03 -.390E+00 0.527E+01 -.527E+03 0.643E-01 0.800E-01 0.255E+01 0.266E-05 0.439E-04 0.524E-04
0.114E+02 -.124E+02 0.193E+03 -.118E+02 0.136E+02 -.201E+03 0.716E+00 -.716E+00 0.104E+02 -.280E-04 0.355E-05 0.232E-04
0.850E+00 -.419E+01 0.525E+03 -.827E+00 0.449E+01 -.528E+03 -.474E-01 -.233E+00 0.254E+01 0.139E-04 0.382E-04 0.517E-04
0.185E+01 0.690E+00 0.423E+03 -.174E+01 -.902E+00 -.424E+03 -.152E+00 0.131E+00 0.103E+01 -.107E-04 -.147E-04 0.660E-04
0.367E+01 -.455E+01 0.309E+03 -.274E+01 0.505E+01 -.309E+03 -.927E+00 -.234E+00 -.701E+00 0.235E-05 -.799E-05 0.826E-04
0.311E+01 -.290E+01 0.430E+03 -.307E+01 0.312E+01 -.431E+03 -.426E-01 -.125E+00 0.111E+01 0.325E-05 0.725E-05 0.721E-04
0.302E+01 -.131E+02 0.314E+03 -.358E+01 0.130E+02 -.313E+03 0.686E+00 -.190E+00 -.987E+00 0.955E-05 0.307E-04 0.574E-04
-.267E+02 0.197E+02 0.244E+03 0.216E+02 -.178E+02 -.244E+03 0.787E+01 -.512E+01 -.846E+01 -.211E-04 -.164E-04 0.813E-04
0.188E+01 -.378E+00 0.529E+03 -.186E+01 0.443E+00 -.532E+03 0.624E-02 -.133E+00 0.242E+01 0.188E-05 -.104E-04 0.371E-04
0.587E+01 0.432E+02 0.180E+03 -.477E+01 -.405E+02 -.186E+03 -.209E+01 -.272E+01 0.448E+01 0.133E-04 0.258E-04 0.109E-03
-.745E+00 0.152E+01 0.528E+03 0.775E+00 -.146E+01 -.530E+03 -.921E-01 0.936E-01 0.224E+01 -.598E-05 -.183E-04 0.276E-04
-.734E+00 0.633E+01 0.417E+03 0.792E+00 -.631E+01 -.418E+03 -.744E-01 -.312E-01 0.971E+00 0.171E-06 -.146E-04 0.676E-04
-.385E+01 0.119E+02 0.305E+03 0.393E+01 -.119E+02 -.304E+03 -.229E+00 0.233E+00 -.492E-01 0.305E-05 -.656E-05 0.682E-04
0.213E+01 0.752E+01 0.420E+03 -.216E+01 -.746E+01 -.421E+03 -.105E+00 -.134E-01 0.859E+00 0.113E-04 -.108E-04 0.641E-04
0.660E+01 0.672E+01 0.310E+03 -.608E+01 -.644E+01 -.309E+03 -.316E+00 -.587E+00 -.142E+01 -.110E-05 -.497E-05 0.832E-04
-.415E+02 -.952E+01 0.240E+03 0.374E+02 0.748E+01 -.236E+03 0.811E+01 0.489E+01 -.225E+02 0.561E-06 -.325E-04 0.171E-03
0.193E+00 0.454E+01 0.524E+03 -.208E+00 -.446E+01 -.526E+03 0.535E-01 -.148E+00 0.227E+01 -.190E-05 -.409E-05 0.362E-04
0.183E+02 0.297E+02 0.163E+03 -.158E+02 -.276E+02 -.171E+03 -.198E+01 -.413E+01 0.679E+01 0.263E-04 -.113E-04 0.802E-04
-.747E+00 0.428E+01 0.523E+03 0.716E+00 -.454E+01 -.526E+03 -.328E-01 0.310E+00 0.249E+01 -.319E-05 -.157E-04 0.361E-04
-.823E+00 0.815E+01 0.301E+03 0.668E+00 -.834E+01 -.299E+03 0.280E+00 0.186E-02 -.220E+01 0.274E-05 -.239E-04 0.938E-04
0.102E+00 0.217E+01 0.521E+03 -.214E+00 -.200E+01 -.523E+03 0.432E-01 -.863E-01 0.248E+01 0.136E-05 -.298E-04 0.568E-04
-.140E+01 -.345E+01 0.299E+03 0.125E+01 0.340E+01 -.298E+03 -.640E-01 0.301E+00 -.557E+00 0.356E-05 0.177E-05 0.559E-04
-.529E+00 -.428E+01 0.522E+03 0.568E+00 0.422E+01 -.525E+03 -.612E-01 0.127E+00 0.271E+01 -.148E-04 0.317E-04 0.486E-04
-.418E+01 -.137E+02 0.310E+03 0.406E+01 0.134E+02 -.310E+03 -.168E-01 0.448E+00 -.564E-01 -.107E-04 0.269E-04 0.508E-04
-.316E+00 -.298E+01 0.531E+03 0.264E+00 0.301E+01 -.534E+03 0.694E-02 0.649E-01 0.273E+01 -.464E-05 0.102E-04 0.348E-04
0.659E+01 0.916E+01 0.329E+03 -.575E+01 -.887E+01 -.329E+03 -.788E+00 -.353E+00 0.145E+00 0.209E-05 -.715E-05 0.628E-04
0.130E+01 0.504E+01 0.527E+03 -.114E+01 -.494E+01 -.530E+03 -.196E+00 -.245E-01 0.242E+01 0.936E-05 -.933E-05 0.372E-04
0.529E+01 0.918E+01 0.300E+03 -.429E+01 -.862E+01 -.300E+03 -.105E+01 -.407E+00 -.360E+00 0.414E-05 -.297E-04 0.104E-03
-.129E+02 0.622E+02 -.340E+03 0.294E+02 -.877E+02 0.361E+03 -.164E+02 0.224E+02 -.151E+02 0.384E-04 -.110E-04 0.934E-04
0.273E+02 -.421E+02 -.290E+03 -.379E+02 0.425E+02 0.278E+03 0.119E+02 0.421E+00 0.142E+02 -.808E-05 0.326E-04 0.496E-04
-.220E+02 0.355E+02 -.325E+03 0.440E+02 -.364E+02 0.329E+03 -.240E+02 0.856E+00 -.394E+01 0.742E-04 -.111E-04 0.747E-04
0.293E+02 0.157E+02 -.279E+03 -.439E+02 -.216E+02 0.269E+03 0.164E+02 0.798E+01 0.113E+02 -.482E-05 -.948E-04 0.515E-04
-.154E+02 0.181E+02 -.366E+03 0.550E+01 -.140E+02 0.404E+03 0.679E+01 -.701E+01 -.210E+02 0.721E-05 -.188E-04 0.134E-03
-.195E+02 0.552E+02 -.252E+03 0.278E+02 -.635E+02 0.240E+03 -.983E+01 0.929E+01 0.142E+02 0.116E-05 0.452E-04 0.109E-03
0.559E+00 0.800E+01 -.323E+03 -.111E+02 -.284E+02 0.350E+03 0.112E+02 0.172E+02 -.175E+02 -.592E-05 -.705E-04 0.166E-03
-.419E+02 -.358E+02 -.294E+03 0.527E+02 0.607E+02 0.299E+03 -.107E+02 -.264E+02 -.444E+01 0.701E-05 0.101E-03 0.721E-04
-.166E+02 0.121E+02 -.251E+03 0.244E+02 -.253E+02 0.242E+03 -.847E+01 0.146E+02 0.922E+01 -.506E-04 0.394E-04 0.184E-03
-.295E+01 -.887E+02 -.328E+03 0.624E+01 0.982E+02 0.343E+03 -.219E+01 -.720E+01 -.111E+02 0.251E-04 0.671E-04 0.107E-03
-.493E+02 -.405E+02 -.264E+03 0.557E+02 0.526E+02 0.251E+03 -.668E+01 -.143E+02 0.157E+02 0.507E-05 0.391E-04 0.118E-03
-.367E+02 0.215E+01 -.296E+03 0.347E+02 0.199E+01 0.289E+03 0.345E+01 -.497E+01 0.801E+01 0.168E-04 -.893E-05 0.869E-04
0.390E+02 -.327E+02 -.268E+03 -.398E+02 0.328E+02 0.266E+03 0.156E+01 -.809E+00 0.112E+01 0.606E-05 0.124E-04 0.106E-03
0.121E+01 -.442E+02 -.309E+03 0.369E+01 0.388E+02 0.309E+03 -.594E+01 0.609E+01 0.438E+00 -.393E-04 0.395E-04 0.758E-04
-.473E+02 -.762E+02 -.271E+03 0.515E+02 0.894E+02 0.259E+03 -.425E+01 -.155E+02 0.136E+02 -.118E-04 -.379E-04 0.138E-03
-.787E+00 0.445E+02 -.290E+03 0.135E+02 -.567E+02 0.283E+03 -.151E+02 0.132E+02 0.544E+01 0.287E-05 -.854E-05 0.619E-04
0.332E+02 -.214E+02 -.303E+03 -.467E+02 0.203E+02 0.295E+03 0.156E+02 0.244E+01 0.103E+02 0.262E-04 -.821E-05 0.846E-04
-.339E+02 -.109E+02 -.285E+03 0.340E+02 0.208E+02 0.274E+03 0.110E+01 -.113E+02 0.118E+02 0.305E-04 0.195E-04 0.438E-04
-.149E+02 0.961E+02 -.285E+03 0.318E+02 -.108E+03 0.278E+03 -.201E+02 0.118E+02 0.798E+01 -.217E-04 -.352E-04 0.907E-04
0.223E+02 0.315E+02 -.227E+03 -.428E+02 -.302E+02 0.221E+03 0.233E+02 -.481E+00 0.676E+01 0.278E-04 -.658E-05 0.945E-04
-.647E+02 0.651E+02 -.303E+03 0.750E+02 -.701E+02 0.313E+03 -.975E+01 0.357E+01 -.876E+01 0.586E-04 -.469E-04 0.107E-03
0.701E+02 0.663E+02 -.142E+03 -.749E+02 -.825E+02 0.137E+03 0.543E+01 0.172E+02 0.392E+01 0.285E-04 0.424E-04 0.966E-04
0.162E+02 -.105E+03 -.197E+03 -.290E+02 0.109E+03 0.191E+03 0.123E+02 0.634E+00 0.443E+01 0.383E-04 0.471E-04 0.134E-03
-.179E+03 -.825E+01 -.220E+03 0.231E+03 0.821E+01 0.215E+03 -.332E+02 -.900E+01 -.201E+01 0.397E-04 0.164E-04 0.106E-03
0.189E+02 0.779E+02 -.262E+03 -.862E+01 -.882E+02 0.249E+03 -.121E+02 0.112E+02 0.157E+02 0.247E-04 -.586E-04 0.384E-04
0.109E+03 -.149E+02 -.293E+03 -.140E+03 0.180E+02 0.316E+03 0.286E+02 -.334E+00 -.152E+02 -.520E-04 0.580E-05 0.133E-03
0.467E+02 0.547E+02 -.271E+03 -.449E+02 -.730E+02 0.267E+03 -.140E+01 0.193E+02 0.401E+01 -.125E-04 -.434E-04 0.105E-03
0.462E+02 -.912E+02 -.274E+03 -.580E+02 0.998E+02 0.274E+03 0.122E+02 -.905E+01 0.119E-02 0.756E-05 0.378E-04 0.100E-03
-.126E+02 -.348E+02 -.217E+03 0.257E+02 0.446E+02 0.209E+03 -.141E+02 -.113E+02 0.901E+01 -.175E-04 -.275E-04 0.131E-03
0.350E+02 0.571E+01 -.362E+03 -.408E+02 -.802E+01 0.400E+03 0.854E+00 0.425E+01 -.211E+02 -.498E-04 0.271E-04 0.157E-03
0.213E+02 -.292E+02 -.288E+03 -.279E+02 0.258E+02 0.276E+03 0.698E+01 0.430E+01 0.145E+02 -.327E-04 0.593E-04 0.109E-03
-.266E+02 -.324E+02 -.300E+03 0.247E+02 0.412E+02 0.292E+03 0.345E+01 -.102E+02 0.877E+01 0.157E-04 -.287E-04 0.123E-03
0.530E+01 0.179E+02 -.301E+03 0.662E+01 -.146E+02 0.299E+03 -.139E+02 -.437E+01 0.118E+01 0.611E-04 0.520E-04 0.507E-04
0.446E+02 0.231E+02 -.299E+03 -.616E+02 -.289E+02 0.292E+03 0.196E+02 0.766E+01 0.797E+01 -.542E-04 -.120E-03 0.508E-04
-.106E+02 -.222E+02 -.312E+03 0.169E+01 0.399E+02 0.313E+03 0.113E+02 -.195E+02 -.191E+01 -.852E-04 0.214E-04 0.782E-04
-.177E+02 0.438E+02 -.240E+03 0.250E+02 -.316E+02 0.233E+03 -.677E+01 -.140E+02 0.601E+01 -.261E-04 0.700E-05 0.505E-04
-.119E+03 0.210E+03 -.705E+03 0.128E+03 -.237E+03 0.704E+03 -.713E+01 0.272E+02 -.272E+01 0.618E-04 0.447E-04 0.967E-04
0.128E+01 0.997E+01 -.425E+03 -.198E+01 -.923E+01 0.427E+03 0.233E+00 0.199E-01 -.323E+01 0.160E-04 -.242E-04 -.111E-04
-.130E+02 0.533E+01 -.416E+03 0.122E+02 -.707E+01 0.416E+03 0.241E+00 0.114E+01 -.206E+01 0.100E-04 0.416E-04 0.100E-04
-.964E+01 -.218E+02 -.425E+03 0.108E+02 0.203E+02 0.422E+03 -.576E+00 0.918E+00 -.547E-01 0.139E-04 0.244E-04 0.691E-04
-.933E+00 -.700E+01 -.432E+03 0.138E+01 0.771E+01 0.430E+03 0.586E-01 0.289E+00 -.882E+00 0.190E-05 0.204E-04 0.413E-04
-.765E-01 -.334E+02 -.421E+03 0.467E+00 0.328E+02 0.419E+03 -.301E-01 0.597E+00 -.596E+00 -.271E-04 0.100E-05 0.767E-04
0.773E+01 -.573E+01 -.360E+03 -.847E+01 0.791E+01 0.357E+03 -.105E+01 -.160E+01 0.306E+01 -.813E-05 0.233E-04 0.329E-04
-.823E-01 0.670E+00 -.430E+03 0.105E+00 -.925E+00 0.428E+03 0.297E+00 0.437E+00 -.503E+00 0.947E-05 -.541E-05 0.361E-04
0.437E+01 0.867E+01 -.358E+03 -.481E+01 -.968E+01 0.355E+03 -.121E+01 0.180E+01 0.288E+01 0.247E-04 0.974E-05 0.225E-04
-.623E+01 0.370E+02 -.419E+03 0.595E+01 -.372E+02 0.418E+03 -.193E+00 0.289E+00 -.138E+01 0.272E-04 -.257E-05 0.316E-04
-.414E+02 0.324E+02 -.315E+03 0.455E+02 -.374E+02 0.310E+03 -.325E+01 0.262E+01 0.451E+01 0.244E-05 0.168E-04 0.577E-04
0.498E+01 -.566E+02 -.274E+03 -.153E+01 0.534E+02 0.264E+03 -.236E+02 0.104E+02 0.277E+02 0.200E-04 0.498E-04 0.551E-04
-.132E+02 -.357E+02 -.334E+03 0.158E+02 0.373E+02 0.330E+03 -.162E+01 -.278E+00 0.266E+01 -.577E-04 -.455E-04 0.101E-03
0.273E+02 0.319E+02 -.410E+03 -.277E+02 -.344E+02 0.409E+03 0.358E-01 0.127E+01 -.130E+01 -.182E-05 0.301E-05 0.186E-04
0.601E+02 0.215E+01 -.277E+03 -.581E+02 -.587E+00 0.277E+03 -.207E+01 -.450E+00 -.106E+01 -.155E-04 -.300E-04 0.752E-04
0.317E+02 -.263E+02 -.410E+03 -.313E+02 0.261E+02 0.409E+03 -.377E+00 0.455E+00 -.126E+00 -.185E-04 0.576E-06 0.839E-04
0.137E+02 -.216E+02 -.344E+03 -.131E+02 0.222E+02 0.340E+03 -.827E+00 -.105E+01 0.253E+01 0.155E-04 -.155E-04 0.885E-04
0.338E+01 -.149E+02 -.429E+03 -.277E+01 0.159E+02 0.428E+03 -.469E-01 0.264E+00 -.132E+01 -.348E-04 0.168E-04 0.904E-04
0.838E+01 0.498E+01 -.364E+03 -.834E+01 -.684E+01 0.359E+03 -.145E+01 0.177E+00 0.522E+01 -.291E-04 0.455E-04 0.490E-04
0.313E+01 0.785E+01 -.425E+03 -.369E+01 -.797E+01 0.426E+03 0.544E+00 0.207E+00 -.272E+01 -.305E-05 -.723E-05 -.269E-04
0.118E+02 0.272E+02 -.361E+03 -.108E+02 -.271E+02 0.357E+03 -.150E+01 0.672E+00 0.817E+01 -.517E-04 -.414E-04 0.211E-04
0.715E+01 0.534E+01 -.357E+03 -.694E+01 -.874E+01 0.354E+03 -.119E+01 0.172E+01 0.229E+01 0.197E-04 0.240E-04 0.616E-05
0.684E+01 0.183E+02 -.360E+03 -.407E+01 -.209E+02 0.354E+03 -.154E+01 0.723E+00 0.686E+01 -.527E-05 0.413E-05 0.945E-05
0.314E+01 -.744E+01 -.350E+03 -.875E+00 0.106E+02 0.346E+03 -.111E+01 -.162E+01 0.356E+01 -.292E-04 -.389E-04 0.425E-04
0.598E+01 -.102E+02 -.352E+03 -.630E+01 0.130E+02 0.350E+03 -.671E+00 -.191E+01 0.715E+00 0.391E-05 -.106E-04 0.443E-04
-.455E+01 -.469E+00 -.258E+03 0.459E+01 0.461E+00 0.258E+03 -.260E-01 0.101E-01 -.132E+00 0.264E-04 -.143E-04 0.487E-05
0.156E+03 -.476E+02 -.597E+03 -.162E+03 0.504E+02 0.600E+03 0.217E+01 -.114E+01 -.179E+01 0.723E-05 0.172E-04 0.711E-04
0.177E+02 -.105E+03 -.483E+03 -.147E+02 0.110E+03 0.484E+03 0.545E+00 -.476E+01 0.170E+01 0.170E-04 0.359E-04 0.812E-04
-.108E+03 0.353E+01 -.652E+03 0.115E+03 -.599E+01 0.655E+03 -.211E+01 0.220E+01 -.712E+00 0.283E-04 0.317E-04 0.697E-04
0.438E+02 -.301E+02 -.658E+02 -.487E+02 0.332E+02 0.659E+02 0.468E+01 -.306E+01 -.126E+00 -.269E-04 0.109E-04 -.607E-06
0.997E+01 0.507E+02 -.763E+02 -.111E+02 -.561E+02 0.780E+02 0.113E+01 0.521E+01 -.171E+01 0.277E-05 -.243E-04 0.423E-05
-.212E+02 0.122E+01 -.283E+02 0.233E+02 -.136E+01 0.229E+02 -.201E+01 0.142E+00 0.520E+01 0.127E-04 -.491E-05 -.133E-04
0.509E+02 0.561E+02 -.155E+03 -.536E+02 -.614E+02 0.156E+03 0.225E+01 0.528E+01 -.114E+01 0.126E-05 0.355E-05 0.161E-04
0.614E+02 -.437E+02 -.127E+03 -.664E+02 0.476E+02 0.124E+03 0.420E+01 -.341E+01 0.179E+01 0.212E-05 0.325E-05 0.148E-04
0.102E+02 -.408E+02 -.192E+03 -.973E+01 0.438E+02 0.197E+03 -.219E+01 -.229E+01 -.500E+01 0.517E-05 0.384E-05 0.149E-04
-.158E+02 -.745E+02 -.109E+03 0.172E+02 0.803E+02 0.108E+03 -.153E+01 -.519E+01 0.192E+01 0.145E-04 0.176E-04 0.106E-04
0.567E+02 0.169E+02 -.972E+02 -.629E+02 -.204E+02 0.934E+02 0.297E+01 0.217E+01 0.142E+01 -.942E-05 0.294E-05 0.119E-04
-.371E+02 -.223E+02 -.876E+02 0.411E+02 0.247E+02 0.912E+02 -.380E+01 -.228E+01 -.340E+01 0.327E-04 0.439E-05 0.996E-05
-.326E+02 -.582E+02 -.170E+03 0.344E+02 0.633E+02 0.173E+03 -.141E+01 -.490E+01 -.257E+01 0.273E-05 0.287E-05 0.761E-05
0.181E+02 0.468E+02 -.187E+03 -.201E+02 -.506E+02 0.191E+03 0.359E+01 0.312E+01 -.344E+01 0.698E-06 0.727E-05 0.136E-04
-.708E+02 0.319E+02 -.151E+03 0.767E+02 -.354E+02 0.150E+03 -.505E+01 0.320E+01 0.911E+00 0.907E-05 0.944E-05 0.127E-04
-----------------------------------------------------------------------------------------------
0.580E+02 -.475E+02 -.183E+03 -.213E-12 0.348E-12 0.824E-12 -.581E+02 0.476E+02 0.182E+03 0.122E-03 0.298E-03 0.895E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.550179 0.458070 0.515806
-2.39143 18.28492 10.79530 0.390034 -0.053024 3.520333
8.90215 15.88120 8.06106 0.062116 -0.025815 -0.026381
0.13751 17.08306 8.06106 -0.040834 0.093740 -0.064432
-0.53805 18.88584 9.42818 0.194663 -0.549403 -0.043127
-1.04031 14.67935 10.79530 4.587107 -2.457637 -17.961568
-1.71587 16.48213 6.69394 0.035846 -0.043380 -0.001925
7.72433 13.47749 10.79530 -1.045917 -2.439609 -2.059567
6.54652 11.07378 8.06106 0.040354 -0.009494 -0.062023
10.25328 12.27563 8.06106 -0.025238 0.053881 -0.064455
9.57771 14.07842 9.42818 0.043781 -0.295944 -0.244824
9.07546 9.87192 10.79530 -1.361793 4.507102 -10.461545
8.39990 11.67470 6.69394 0.046824 -0.140026 0.042198
5.36870 8.67006 10.79530 -2.116851 -2.830392 -9.161325
4.19088 6.26635 8.06106 -0.024285 -0.082519 -0.132518
7.89764 7.46821 8.06106 0.036548 -0.027950 -0.011615
7.22208 9.27099 9.42818 0.005904 0.154973 -0.259120
6.71982 5.06449 10.79530 -1.173285 1.064589 0.778701
6.04426 6.86728 6.69394 -0.021360 -0.079266 -0.019829
3.01306 3.86264 10.79530 0.158133 -0.271882 -2.636124
1.83524 1.45892 8.06106 0.010979 -0.071920 0.068271
5.54200 2.66078 8.06106 -0.058475 0.065339 -0.071839
4.86644 4.46357 9.42818 0.180007 0.071246 -0.122791
3.68862 2.05985 6.69394 0.060024 -0.096928 -0.032053
3.84427 18.28492 8.06106 0.109775 -0.079988 -0.065898
6.21756 0.85800 9.42818 -0.162301 0.201574 0.073934
10.59988 0.25707 8.06106 0.049765 0.030455 -0.139140
6.37321 17.08306 10.79530 -0.294315 4.071188 -7.224735
5.69765 18.88584 6.69394 0.029307 -0.102136 0.044394
2.66645 15.88120 10.79530 0.343731 0.411597 2.833875
1.99089 17.68399 6.69394 -0.041483 0.081564 -0.068362
1.48863 13.47749 8.06106 0.117478 -0.040838 -0.026504
0.81307 15.28027 9.42818 -0.219197 -0.143965 0.115945
5.19539 14.67935 8.06106 -0.046121 0.008890 0.097027
4.51983 16.48213 9.42818 -0.000045 0.303506 -0.075064
4.01758 12.27563 10.79530 -1.151220 0.641280 2.252657
3.34201 14.07842 6.69394 0.015535 -0.077606 -0.091069
0.31082 11.07378 10.79530 0.340723 0.453088 3.124401
-0.36475 12.87656 6.69394 -0.023378 0.069461 -0.030375
-0.86700 8.67006 8.06106 -0.041927 -0.081777 0.011852
-1.54256 10.47285 9.42818 0.005061 0.264866 -0.069173
2.83976 9.87192 8.06106 0.001982 0.098706 0.019085
2.16420 11.67470 9.42818 0.128654 -0.262740 -0.069425
1.66194 7.46821 10.79530 2.791998 -3.233204 -8.653807
0.98638 9.27099 6.69394 0.024720 -0.069604 -0.025567
10.42658 6.26635 10.79530 -0.991783 -0.017996 -1.949768
9.75102 8.06914 6.69394 -0.061696 0.145486 -0.038549
9.24876 3.86264 8.06106 -0.015636 -0.009616 -0.040736
8.57320 5.66542 9.42818 -0.146714 0.205730 0.426164
0.48412 5.06449 8.06106 -0.131505 0.045833 -0.084630
-0.19144 6.86728 9.42818 0.208045 -0.306027 -0.102634
11.77770 2.66078 10.79530 4.018361 2.841789 -17.774189
11.10214 4.46357 6.69394 0.039480 -0.074315 0.016365
8.07094 1.45892 10.79530 0.516172 -2.022077 -1.018628
7.39538 3.26171 6.69394 -0.062828 0.051185 -0.011672
9.92432 2.05985 9.42818 0.126447 -0.184333 -0.408654
-0.01814 0.85800 6.69394 -0.067298 0.092628 -0.039849
8.22659 17.68399 9.42818 -0.218788 0.250937 0.150194
7.04877 15.28027 6.69394 -0.021354 0.065647 -0.082478
5.87095 12.87656 9.42818 -0.132620 0.099936 0.232820
4.69314 10.47285 6.69394 -0.044682 0.089762 -0.099153
3.51532 8.06914 9.42818 0.052000 -0.064961 0.071353
2.33750 5.66542 6.69394 -0.032334 0.075963 0.000304
1.15968 3.26171 9.42818 -0.058216 0.158558 0.182657
6.67835 16.43561 12.10171 0.093686 -3.144051 5.881202
7.56223 18.88886 12.10171 1.271088 0.810350 2.497312
8.96499 2.01333 12.10171 -1.987687 -0.043337 0.785654
9.84887 4.46658 12.10171 1.785792 2.102564 1.252078
11.43288 2.50398 12.10171 -3.064139 -2.875602 16.876346
8.20278 6.82076 12.10171 -1.514727 1.014314 2.280930
9.08666 9.27401 12.10171 0.699693 -3.263403 9.459191
10.67067 7.31141 12.10171 0.138055 -1.456747 0.570368
7.44056 11.62818 12.10171 -0.624336 1.379058 0.467506
8.32445 14.08143 12.10171 1.098156 2.387114 3.805101
9.90846 12.11883 12.10171 -0.231317 -2.220205 2.374837
9.14624 16.92626 12.10171 1.431852 -0.821899 0.819753
3.02936 13.23066 12.10171 0.724870 -0.710552 -0.367069
3.91324 15.68391 12.10171 -1.042523 0.673808 0.450240
5.49725 13.72131 12.10171 -0.014535 -2.207801 1.961177
2.26715 18.03808 12.10171 -2.318032 1.052714 -0.718218
6.19988 1.26163 12.10171 2.141180 1.350629 1.928275
4.73504 18.52873 12.10171 1.255781 -1.428178 1.200843
4.55379 3.61581 12.10171 -3.168978 0.196944 0.559269
5.43767 6.06906 12.10171 2.868732 0.844440 0.204277
7.02168 4.10646 12.10171 0.599031 -1.363791 0.946854
3.79157 8.42323 12.10171 0.607608 0.902462 -0.397479
4.67545 10.87648 12.10171 -0.536714 4.638617 -1.466971
6.25946 8.91388 12.10171 19.262567 -9.047414 -6.726729
0.14258 5.21828 12.10171 -1.816228 0.890281 2.316475
1.02646 7.67153 12.10171 -1.931023 2.752712 7.968212
-0.61963 10.02571 12.10171 0.341411 1.107018 0.605201
0.26425 12.47896 12.10171 0.332810 -0.488291 -0.357459
1.84826 10.51636 12.10171 -1.049245 -1.464874 1.119013
-1.38184 14.83313 12.10171 -4.935641 1.938490 16.933602
-0.49796 17.28638 12.10171 0.456185 0.920863 2.272490
1.08605 15.32378 12.10171 1.547633 -1.382846 1.286609
0.90479 0.41085 12.10171 -1.983394 -1.131758 -0.695413
1.78867 2.86410 12.10171 2.554383 1.833385 1.129431
3.37268 0.90150 12.10171 2.408590 -1.760469 -0.212959
2.61047 5.70893 12.10171 0.534509 -1.754011 -0.259482
4.75276 8.15910 14.43515 1.560435 0.024188 -3.336660
10.08225 2.99463 13.44187 -0.464518 0.761510 -1.596119
9.32003 7.80206 13.44187 -0.574074 -0.611043 -2.080057
8.55782 12.60948 13.44187 0.566825 -0.613592 -2.547565
7.79561 17.41691 13.44187 0.510231 0.999592 -2.583696
4.14662 14.21196 13.44187 0.361100 0.039690 -2.829036
5.10888 16.88275 12.94811 -1.786518 0.588162 -0.094584
3.38440 19.01938 13.44187 0.320136 0.180937 -3.135747
7.39552 2.46047 12.94811 -1.656838 0.791036 0.493847
5.67104 4.59711 13.44187 -0.475661 0.117630 -1.966787
6.63330 7.26790 12.94811 0.805249 -2.378298 -0.734509
5.14862 9.43107 12.70657 -20.166718 7.196634 17.536593
5.87109 12.07532 12.94811 0.953834 1.353363 -1.222666
1.25984 6.19958 13.44187 -0.345233 -1.275071 -2.268248
2.22210 8.87037 12.94811 -0.105301 1.112261 -1.667380
0.49763 11.00701 13.44187 0.050493 0.271743 -1.701461
1.45989 13.67780 12.94811 -0.170701 -0.403457 -2.064978
-0.26459 15.81443 13.44187 0.569617 1.280649 -2.172416
0.69767 18.48522 12.94811 -1.414519 -1.685278 -0.266584
2.02205 1.39215 13.44187 -0.011120 0.090307 -2.403925
2.98431 4.06295 12.94811 -0.496092 0.725789 3.731123
11.80672 0.85800 12.94811 -0.982390 -1.680214 -0.903822
11.04451 5.66542 12.94811 1.234668 -1.831823 0.815730
10.28229 10.47285 12.94811 1.159781 1.566821 -0.447693
9.52008 15.28027 12.94811 -0.993775 0.802586 -0.860991
6.60134 9.21660 22.53068 0.011784 0.001760 0.010026
2.85811 9.45562 16.03417 -4.023225 1.575542 1.266413
3.98737 9.34305 15.00810 3.534800 0.131743 3.025582
4.68452 9.04386 16.35382 4.327170 -0.256863 2.712837
5.68898 9.81287 22.55314 -0.188217 0.126396 0.013930
6.38034 8.20188 22.86235 -0.041685 -0.207006 0.073121
6.99241 9.18915 21.51344 0.091664 -0.006543 -0.214016
2.45977 8.46092 16.24036 -0.499499 -0.000351 -0.125287
2.07072 10.09193 15.64789 -0.858861 0.459310 -0.883065
3.25530 9.88416 16.95720 -1.704987 0.747156 0.076688
4.28809 10.30462 14.58943 -0.146662 0.697124 0.180132
3.14704 8.90136 14.46929 -3.234752 -1.280123 -2.356634
7.34369 9.66261 23.19378 0.136457 0.081674 0.123760
4.91189 9.98778 16.84895 0.328648 0.217082 0.447010
4.00649 8.46327 16.98374 1.596087 -0.716913 0.360519
5.59658 8.49505 16.20332 0.799021 -0.206837 -0.105072
-----------------------------------------------------------------------------------
total drift: -0.151988 0.136796 -0.170182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -733.7011477896 eV
energy without entropy= -733.6526148485 energy(sigma->0) = -733.68497014
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1008004E+03 (-0.1089175E+04)
number of electron 577.9999797 magnetization
augmentation part 6.8851644 magnetization
free energy = -0.632900790065E+03 energy without entropy= -0.632952088052E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) :-0.1291169E+03 (-0.1470929E+03)
number of electron 577.9999756 magnetization
augmentation part 10.7027614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5488
0.5488
free energy = -0.762017716834E+03 energy without entropy= -0.761991352165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.8946816E+01 (-0.2386650E+02)
number of electron 577.9999769 magnetization
augmentation part 10.1714674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4580
0.4580 0.4580
free energy = -0.753070901062E+03 energy without entropy= -0.753053062797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.5855595E+01 (-0.4301222E+01)
number of electron 577.9999764 magnetization
augmentation part 8.9901200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6118
0.7225 0.7225 0.3904
free energy = -0.747215306437E+03 energy without entropy= -0.747256568607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.5316192E+01 (-0.1662884E+01)
number of electron 577.9999770 magnetization
augmentation part 8.8869474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
0.9876 0.9876 0.5232 0.4370
free energy = -0.741899114659E+03 energy without entropy= -0.741940291356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.9397141E+00 (-0.1379222E+01)
number of electron 577.9999768 magnetization
augmentation part 8.2579946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8126
1.1233 1.1233 0.7187 0.7187 0.3787
free energy = -0.740959400604E+03 energy without entropy= -0.740985939576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.3916420E-01 (-0.2443365E+00)
number of electron 577.9999772 magnetization
augmentation part 8.0528494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
1.4427 1.4427 0.7728 0.7728 0.3932 0.5860
free energy = -0.740920236405E+03 energy without entropy= -0.740950977046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.1877601E-01 (-0.1174226E+00)
number of electron 577.9999771 magnetization
augmentation part 7.9799645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9269
1.7584 1.5414 0.7929 0.7929 0.7216 0.3837 0.4974
free energy = -0.740901460390E+03 energy without entropy= -0.740936258505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.5733367E-01 (-0.5372729E-01)
number of electron 577.9999769 magnetization
augmentation part 7.9925228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
2.2495 1.1022 0.9070 0.9070 0.6909 0.6909 0.3928 0.4126
free energy = -0.740844126722E+03 energy without entropy= -0.740882029197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.1023568E+00 (-0.2025323E-01)
number of electron 577.9999772 magnetization
augmentation part 7.9336674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
2.2947 1.1910 0.9898 0.9898 0.6957 0.6957 0.5437 0.3782 0.4361
free energy = -0.740741769966E+03 energy without entropy= -0.740780549695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.6014312E-02 (-0.2409117E-01)
number of electron 577.9999771 magnetization
augmentation part 7.9557301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
2.3562 1.3760 0.9758 0.9758 0.6793 0.6793 0.6048 0.6048 0.3918 0.3918
free energy = -0.740747784279E+03 energy without entropy= -0.740785156524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.7800738E-04 (-0.2212231E-02)
number of electron 577.9999771 magnetization
augmentation part 7.9672564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9322
2.4565 1.3921 0.8995 0.8995 0.9487 0.9487 0.6917 0.6917 0.4995 0.3836
0.4431
free energy = -0.740747706271E+03 energy without entropy= -0.740784891766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.2486019E-03 (-0.1306127E-02)
number of electron 577.9999771 magnetization
augmentation part 7.9607530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
2.4740 1.7837 0.9987 0.9987 0.9674 0.9674 0.6877 0.6877 0.5602 0.5602
0.3862 0.4236
free energy = -0.740747457669E+03 energy without entropy= -0.740785253099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.1029079E-02 (-0.6046597E-03)
number of electron 577.9999771 magnetization
augmentation part 7.9580936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9715
2.5625 2.1353 1.0350 1.0350 0.9319 0.9319 0.7377 0.7377 0.6001 0.6001
0.3840 0.5028 0.4349
free energy = -0.740748486749E+03 energy without entropy= -0.740786715263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) : 0.1906645E-03 (-0.2295752E-03)
number of electron 577.9999771 magnetization
augmentation part 7.9560178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
2.6795 2.2556 0.9098 0.9098 1.0350 1.0350 0.8410 0.8410 0.6907 0.6907
0.5307 0.3852 0.4301 0.4158
free energy = -0.740748296084E+03 energy without entropy= -0.740786485093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.5231762E-03 (-0.2119075E-03)
number of electron 577.9999771 magnetization
augmentation part 7.9576132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
2.6394 2.3253 0.9392 0.9392 1.0231 1.0231 0.8573 0.8573 0.7031 0.7031
0.4692 0.4692 0.3817 0.4138 0.4138
free energy = -0.740747772908E+03 energy without entropy= -0.740786175109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.1032932E-03 (-0.1191352E-03)
number of electron 577.9999771 magnetization
augmentation part 7.9581314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
2.6493 2.3097 1.1668 1.1668 0.9141 0.9141 0.8502 0.8502 0.6515 0.6515
0.6637 0.6637 0.5530 0.4292 0.3848 0.3919
free energy = -0.740747876201E+03 energy without entropy= -0.740786194810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.6004043E-04 (-0.1362214E-04)
number of electron 577.9999771 magnetization
augmentation part 7.9601208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.8069 2.2630 1.4772 1.4772 0.9100 0.9100 0.9791 0.9791 0.7288 0.7288
0.6654 0.6654 0.5470 0.5470 0.3843 0.4247 0.4247
free energy = -0.740747936242E+03 energy without entropy= -0.740786318494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.1554512E-03 (-0.1827609E-04)
number of electron 577.9999771 magnetization
augmentation part 7.9606267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
2.7741 2.5685 1.7740 1.3925 0.9037 0.9037 0.9937 0.9937 0.7189 0.7189
0.7245 0.7245 0.6082 0.6082 0.5806 0.3845 0.4249 0.4249
free energy = -0.740748091693E+03 energy without entropy= -0.740786551300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.8371001E-04 (-0.6824740E-05)
number of electron 577.9999771 magnetization
augmentation part 7.9605079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0162
3.0091 2.4728 2.0076 1.2463 1.0023 1.0023 0.9367 0.9367 0.8243 0.8243
0.7077 0.7077 0.6352 0.6352 0.5612 0.5612 0.3844 0.4260 0.4260
free energy = -0.740748175403E+03 energy without entropy= -0.740786666028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3808259E-04 (-0.1485834E-05)
number of electron 577.9999771 magnetization
augmentation part 7.9603982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0227
3.0933 2.5935 1.9703 1.1599 0.8728 0.8728 1.0320 1.0320 0.9798 0.9798
0.6965 0.6965 0.6857 0.6857 0.7218 0.5739 0.5739 0.3844 0.4251 0.4251
free energy = -0.740748213486E+03 energy without entropy= -0.740786699608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.3907747E-04 (-0.2006602E-05)
number of electron 577.9999771 magnetization
augmentation part 7.9605228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
3.1213 2.6353 1.9024 1.3212 1.3212 0.8919 0.8919 0.9867 0.9231 0.9231
0.8563 0.8563 0.6879 0.6879 0.6903 0.6903 0.5701 0.5701 0.3844 0.4252
0.4252
free energy = -0.740748252563E+03 energy without entropy= -0.740786740015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4693972E-04 (-0.1549487E-05)
number of electron 577.9999771 magnetization
augmentation part 7.9605572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
3.3775 2.4288 2.4288 1.5546 1.5546 0.8911 0.8911 1.0037 1.0037 0.8735
0.8735 0.8159 0.8159 0.7017 0.7017 0.6666 0.6666 0.5663 0.5663 0.3844
0.4252 0.4252
free energy = -0.740748299503E+03 energy without entropy= -0.740786786706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.6731031E-04 (-0.1435210E-05)
number of electron 577.9999771 magnetization
augmentation part 7.9606146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
3.1479 2.8736 2.6045 1.5030 1.5030 1.1489 1.1489 0.8944 0.8944 0.8370
0.8370 0.8698 0.8698 0.7004 0.7004 0.6858 0.6858 0.7062 0.5694 0.5694
0.3844 0.4252 0.4252
free energy = -0.740748366813E+03 energy without entropy= -0.740786849459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 25) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2716253E-04 (-0.2872509E-06)
number of electron 577.9999771 magnetization
augmentation part 7.9606030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
3.9250 2.6948 2.6948 1.7807 1.4593 1.4593 1.1826 0.8873 0.8873 0.9732
0.9732 0.8924 0.8924 0.6988 0.6988 0.7659 0.7659 0.6689 0.6689 0.5681
0.5681 0.3844 0.4252 0.4252
free energy = -0.740748393976E+03 energy without entropy= -0.740786877498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 26) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3297588E-04 (-0.4212279E-06)
number of electron 577.9999771 magnetization
augmentation part 7.9606129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
4.0684 3.1121 2.6798 2.0829 1.4447 1.4447 0.8868 0.8868 1.0544 1.0544
1.1016 0.8797 0.8797 0.6982 0.6982 0.8017 0.8017 0.6758 0.6758 0.6836
0.5691 0.5691 0.3844 0.4252 0.4252
free energy = -0.740748426952E+03 energy without entropy= -0.740786908768E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 27) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1235686E-04 (-0.1648675E-06)
number of electron 577.9999771 magnetization
augmentation part 7.9606024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
4.6471 3.0729 2.5342 2.1229 1.3286 1.3286 1.3022 1.3022 0.8835 0.8835
0.9152 0.9152 0.8841 0.8841 0.6965 0.6965 0.8446 0.7700 0.7700 0.6728
0.6728 0.5688 0.5688 0.3844 0.4252 0.4252
free energy = -0.740748439308E+03 energy without entropy= -0.740786922853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 28) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.6531638E-05 (-0.5770843E-07)
number of electron 577.9999771 magnetization
augmentation part 7.9606024 magnetization
free energy = -0.740748445840E+03 energy without entropy= -0.740786929278E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6444 2 -92.8498 3 -91.1403 4 -91.0344 5 -91.1983
6 -92.7001 7 -91.2792 8 -92.9913 9 -91.0709 10 -91.1092
11 -91.3522 12 -92.8865 13 -91.3676 14 -92.9354 15 -91.0472
16 -91.0695 17 -91.4926 18 -92.6861 19 -91.2937 20 -92.9331
21 -91.1003 22 -91.0227 23 -91.1639 24 -91.3122 25 -91.0748
26 -91.3933 27 -91.0321 28 -92.8860 29 -91.2948 30 -93.0869
31 -91.2766 32 -91.0669 33 -91.4949 34 -91.0681 35 -91.3655
36 -92.5626 37 -91.2766 38 -92.7849 39 -91.2639 40 -91.0749
41 -91.3152 42 -91.0427 43 -91.1346 44 -92.9302 45 -91.2979
46 -92.6272 47 -91.2826 48 -91.0876 49 -91.3386 50 -91.0524
51 -91.2383 52 -92.6249 53 -91.2787 54 -92.8336 55 -91.3012
56 -91.2570 57 -91.2732 58 -91.4042 59 -91.3292 60 -91.3500
61 -91.2478 62 -91.5412 63 -91.2960 64 -91.3609 65 -79.3005
66 -77.4162 67 -78.9961 68 -77.8717 69 -79.5269 70 -77.3447
71 -79.2374 72 -78.6482 73 -78.0338 74 -79.1198 75 -77.6337
76 -77.7742 77 -78.3429 78 -78.6388 79 -77.5005 80 -78.3897
81 -77.9867 82 -77.7293 83 -77.9765 84 -78.4089 85 -78.9278
86 -78.1107 87 -78.6706 88 -78.1437 89 -77.1655 90 -79.3785
91 -78.1991 92 -78.4089 93 -78.2696 94 -79.4186 95 -77.4351
96 -78.3054 97 -78.7960 98 -78.1082 99 -78.7785 100 -78.0048
101 -78.2778 102 -82.6974 103 -82.3534 104 -82.5812 105 -82.5185
106 -82.6860 107 -83.0555 108 -82.6482 109 -82.8315 110 -82.9444
111 -82.5376 112 -84.1238 113 -82.1543 114 -82.6974 115 -82.6088
116 -82.6162 117 -82.8993 118 -82.9288 119 -82.5650 120 -83.0221
121 -82.7623 122 -82.7709 123 -82.3493 124 -82.9571 125 -82.4432
126 -55.5837 127 -57.4670 128 -59.7392 129 -56.9661 130 -39.0652
131 -39.0537 132 -39.0844 133 -40.8825 134 -41.8518 135 -40.9720
136 -46.5392 137 -40.9469 138 -39.0567 139 -41.1852 140 -40.3832
141 -41.5421
E-fermi : -2.1096 XC(G=0): -3.2179 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6624 2.00000
2 -23.5282 2.00000
3 -23.3963 2.00000
4 -23.1884 2.00000
5 -23.1670 2.00000
6 -23.1167 2.00000
7 -23.0070 2.00000
8 -22.9060 2.00000
9 -22.8458 2.00000
10 -22.7599 2.00000
11 -22.6432 2.00000
12 -22.6209 2.00000
13 -22.5226 2.00000
14 -22.3051 2.00000
15 -22.2133 2.00000
16 -22.0762 2.00000
17 -22.0151 2.00000
18 -21.7367 2.00000
19 -21.6851 2.00000
20 -21.5664 2.00000
21 -21.5377 2.00000
22 -21.5239 2.00000
23 -21.4069 2.00000
24 -21.3719 2.00000
25 -21.2611 2.00000
26 -21.1886 2.00000
27 -21.1454 2.00000
28 -21.0999 2.00000
29 -21.0272 2.00000
30 -20.9586 2.00000
31 -20.9039 2.00000
32 -20.8490 2.00000
33 -20.7328 2.00000
34 -20.7089 2.00000
35 -20.6056 2.00000
36 -20.4476 2.00000
37 -19.7947 2.00000
38 -18.6891 2.00000
39 -16.2074 2.00000
40 -15.5381 2.00000
41 -14.4494 2.00000
42 -13.2146 2.00000
43 -12.9392 2.00000
44 -12.9165 2.00000
45 -12.5114 2.00000
46 -12.4684 2.00000
47 -12.3767 2.00000
48 -12.3520 2.00000
49 -12.2400 2.00000
50 -12.1925 2.00000
51 -12.1152 2.00000
52 -12.0623 2.00000
53 -11.9781 2.00000
54 -11.9215 2.00000
55 -11.7541 2.00000
56 -11.6507 2.00000
57 -11.5591 2.00000
58 -11.5136 2.00000
59 -11.4295 2.00000
60 -11.3963 2.00000
61 -11.3233 2.00000
62 -11.3202 2.00000
63 -11.2040 2.00000
64 -11.1628 2.00000
65 -11.1180 2.00000
66 -11.1126 2.00000
67 -11.0456 2.00000
68 -10.9885 2.00000
69 -10.9445 2.00000
70 -10.9330 2.00000
71 -10.8906 2.00000
72 -10.8651 2.00000
73 -10.8226 2.00000
74 -10.6722 2.00000
75 -10.5574 2.00000
76 -10.4468 2.00000
77 -10.2649 2.00000
78 -10.2339 2.00000
79 -10.1499 2.00000
80 -10.0964 2.00000
81 -10.0313 2.00000
82 -9.9916 2.00000
83 -9.9530 2.00000
84 -9.8367 2.00000
85 -9.8138 2.00000
86 -9.7248 2.00000
87 -9.6823 2.00000
88 -9.6318 2.00000
89 -9.6021 2.00000
90 -9.5533 2.00000
91 -9.5386 2.00000
92 -9.5005 2.00000
93 -9.4817 2.00000
94 -9.4442 2.00000
95 -9.4171 2.00000
96 -9.3496 2.00000
97 -9.3338 2.00000
98 -9.3061 2.00000
99 -9.2723 2.00000
100 -9.2086 2.00000
101 -9.1988 2.00000
102 -9.1748 2.00000
103 -9.1607 2.00000
104 -9.1052 2.00000
105 -9.0548 2.00000
106 -9.0159 2.00000
107 -8.9731 2.00000
108 -8.9601 2.00000
109 -8.8378 2.00000
110 -8.8239 2.00000
111 -8.8015 2.00000
112 -8.7426 2.00000
113 -8.7041 2.00000
114 -8.6717 2.00000
115 -8.6437 2.00000
116 -8.6299 2.00000
117 -8.6195 2.00000
118 -8.5671 2.00000
119 -8.5087 2.00000
120 -8.4803 2.00000
121 -8.4483 2.00000
122 -8.4016 2.00000
123 -8.3374 2.00000
124 -8.3047 2.00000
125 -8.2878 2.00000
126 -8.2280 2.00000
127 -8.1924 2.00000
128 -8.1710 2.00000
129 -8.1429 2.00000
130 -8.0283 2.00000
131 -8.0237 2.00000
132 -7.9308 2.00000
133 -7.9051 2.00000
134 -7.8768 2.00000
135 -7.8704 2.00000
136 -7.8102 2.00000
137 -7.7882 2.00000
138 -7.7846 2.00000
139 -7.7282 2.00000
140 -7.6951 2.00000
141 -7.6249 2.00000
142 -7.6033 2.00000
143 -7.5806 2.00000
144 -7.5676 2.00000
145 -7.5380 2.00000
146 -7.4752 2.00000
147 -7.4367 2.00000
148 -7.3985 2.00000
149 -7.3640 2.00000
150 -7.3175 2.00000
151 -7.2901 2.00000
152 -7.2805 2.00000
153 -7.2363 2.00000
154 -7.2074 2.00000
155 -7.1942 2.00000
156 -7.1211 2.00000
157 -7.0983 2.00000
158 -7.0849 2.00000
159 -7.0425 2.00000
160 -7.0298 2.00000
161 -6.9985 2.00000
162 -6.9512 2.00000
163 -6.9305 2.00000
164 -6.9134 2.00000
165 -6.8879 2.00000
166 -6.8781 2.00000
167 -6.8673 2.00000
168 -6.8632 2.00000
169 -6.8623 2.00000
170 -6.8367 2.00000
171 -6.7821 2.00000
172 -6.7508 2.00000
173 -6.7389 2.00000
174 -6.6564 2.00000
175 -6.6485 2.00000
176 -6.5879 2.00000
177 -6.5792 2.00000
178 -6.5242 2.00000
179 -6.4881 2.00000
180 -6.4452 2.00000
181 -6.4210 2.00000
182 -6.3752 2.00000
183 -6.3469 2.00000
184 -6.2989 2.00000
185 -6.2727 2.00000
186 -6.2603 2.00000
187 -6.1673 2.00000
188 -6.1506 2.00000
189 -6.1310 2.00000
190 -6.0745 2.00000
191 -6.0463 2.00000
192 -6.0094 2.00000
193 -5.9927 2.00000
194 -5.9772 2.00000
195 -5.9544 2.00000
196 -5.9163 2.00000
197 -5.8691 2.00000
198 -5.8379 2.00000
199 -5.8142 2.00000
200 -5.7612 2.00000
201 -5.6766 2.00000
202 -5.6228 2.00000
203 -5.5825 2.00000
204 -5.5537 2.00000
205 -5.5373 2.00000
206 -5.5171 2.00000
207 -5.4837 2.00000
208 -5.3970 2.00000
209 -5.3185 2.00000
210 -5.2996 2.00000
211 -5.2644 2.00000
212 -5.2481 2.00000
213 -5.2078 2.00000
214 -5.1669 2.00000
215 -5.1395 2.00000
216 -5.1111 2.00000
217 -5.0910 2.00000
218 -5.0227 2.00000
219 -4.9925 2.00000
220 -4.9633 2.00000
221 -4.9001 2.00000
222 -4.7980 2.00000
223 -4.7913 2.00000
224 -4.7324 2.00000
225 -4.6863 2.00000
226 -4.6538 2.00000
227 -4.6241 2.00000
228 -4.5921 2.00000
229 -4.5584 2.00000
230 -4.5156 2.00000
231 -4.4797 2.00000
232 -4.4593 2.00000
233 -4.4486 2.00000
234 -4.4363 2.00000
235 -4.4095 2.00000
236 -4.3984 2.00000
237 -4.3670 2.00000
238 -4.3325 2.00000
239 -4.2968 2.00000
240 -4.2632 2.00000
241 -4.2228 2.00000
242 -4.1584 2.00000
243 -4.1167 2.00000
244 -4.1113 2.00000
245 -4.0864 2.00000
246 -4.0479 2.00000
247 -3.9888 2.00000
248 -3.9636 2.00000
249 -3.9096 2.00000
250 -3.8056 2.00000
251 -3.7630 2.00000
252 -3.7480 2.00000
253 -3.7127 2.00000
254 -3.6889 2.00000
255 -3.5883 2.00000
256 -3.4408 2.00000
257 -3.3242 2.00000
258 -3.2071 2.00000
259 -3.1793 2.00000
260 -3.1372 2.00000
261 -3.0877 2.00000
262 -3.0698 2.00000
263 -3.0327 2.00000
264 -2.9967 2.00000
265 -2.9818 2.00000
266 -2.9407 2.00000
267 -2.9225 2.00000
268 -2.8988 2.00000
269 -2.8929 2.00000
270 -2.8151 2.00001
271 -2.7574 2.00005
272 -2.6992 2.00025
273 -2.6745 2.00048
274 -2.6648 2.00062
275 -2.6309 2.00142
276 -2.6099 2.00230
277 -2.5461 2.00849
278 -2.5262 2.01211
279 -2.4932 2.02064
280 -2.4681 2.02942
281 -2.4592 2.03298
282 -2.4117 2.05435
283 -2.3946 2.06164
284 -2.3525 2.07088
285 -2.3392 2.06892
286 -2.2801 2.00477
287 -2.1618 1.42619
288 -2.1425 1.27475
289 -2.1112 1.01424
290 -2.0788 0.74284
291 -2.0238 0.34286
292 -2.0131 0.27962
293 -1.8779 -0.06943
294 -1.8292 -0.06343
295 -1.7946 -0.04846
296 -1.7301 -0.02197
297 -1.6527 -0.00574
298 -1.6491 -0.00535
299 -1.6263 -0.00334
300 -1.5345 -0.00037
301 -1.4988 -0.00014
302 -1.4402 -0.00002
303 -1.4219 -0.00001
304 -1.3355 -0.00000
305 -1.2786 -0.00000
306 -1.2498 -0.00000
307 -1.2209 -0.00000
308 -1.1920 -0.00000
309 -1.1202 -0.00000
310 -1.0765 -0.00000
311 -1.0131 -0.00000
312 -0.9587 -0.00000
313 -0.8897 -0.00000
314 -0.8422 -0.00000
315 -0.8051 -0.00000
316 -0.7769 -0.00000
317 -0.6489 -0.00000
318 -0.6373 -0.00000
319 -0.5649 -0.00000
320 -0.5532 -0.00000
321 -0.5193 -0.00000
322 -0.4730 -0.00000
323 -0.4320 -0.00000
324 -0.4021 -0.00000
325 -0.3158 -0.00000
326 -0.2900 -0.00000
327 -0.2042 -0.00000
328 -0.1677 -0.00000
329 -0.1290 -0.00000
330 -0.0680 -0.00000
331 -0.0429 -0.00000
332 -0.0016 -0.00000
333 0.0642 -0.00000
334 0.0816 -0.00000
335 0.0940 -0.00000
336 0.1543 -0.00000
337 0.1949 -0.00000
338 0.2194 -0.00000
339 0.2803 -0.00000
340 0.3242 -0.00000
341 0.3284 -0.00000
342 0.3791 -0.00000
343 0.4082 -0.00000
344 0.4483 -0.00000
345 0.5626 -0.00000
346 0.5769 -0.00000
347 0.6068 -0.00000
348 0.6688 -0.00000
349 0.7039 -0.00000
350 0.7601 -0.00000
351 0.7846 -0.00000
352 0.8200 -0.00000
353 0.8475 -0.00000
354 0.8689 -0.00000
355 0.9150 -0.00000
356 0.9550 -0.00000
357 0.9802 -0.00000
358 1.0499 -0.00000
359 1.1329 -0.00000
360 1.1605 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6616 2.00000
2 -23.5272 2.00000
3 -23.3943 2.00000
4 -23.1994 2.00000
5 -23.1653 2.00000
6 -23.1209 2.00000
7 -23.0012 2.00000
8 -22.9056 2.00000
9 -22.8429 2.00000
10 -22.7574 2.00000
11 -22.6470 2.00000
12 -22.6160 2.00000
13 -22.5211 2.00000
14 -22.3044 2.00000
15 -22.2190 2.00000
16 -22.0768 2.00000
17 -22.0137 2.00000
18 -21.7373 2.00000
19 -21.6842 2.00000
20 -21.5643 2.00000
21 -21.5321 2.00000
22 -21.5011 2.00000
23 -21.4287 2.00000
24 -21.3974 2.00000
25 -21.2576 2.00000
26 -21.1760 2.00000
27 -21.1467 2.00000
28 -21.1019 2.00000
29 -21.0268 2.00000
30 -20.9520 2.00000
31 -20.9059 2.00000
32 -20.8440 2.00000
33 -20.7424 2.00000
34 -20.7141 2.00000
35 -20.5981 2.00000
36 -20.4461 2.00000
37 -19.7947 2.00000
38 -18.6891 2.00000
39 -16.2074 2.00000
40 -15.5380 2.00000
41 -14.4494 2.00000
42 -13.1299 2.00000
43 -12.9052 2.00000
44 -12.8780 2.00000
45 -12.7877 2.00000
46 -12.7061 2.00000
47 -12.4956 2.00000
48 -12.2744 2.00000
49 -12.1787 2.00000
50 -12.0322 2.00000
51 -11.9944 2.00000
52 -11.9161 2.00000
53 -11.8204 2.00000
54 -11.7441 2.00000
55 -11.6961 2.00000
56 -11.6608 2.00000
57 -11.6020 2.00000
58 -11.5722 2.00000
59 -11.4764 2.00000
60 -11.4336 2.00000
61 -11.4209 2.00000
62 -11.3418 2.00000
63 -11.2520 2.00000
64 -11.2242 2.00000
65 -11.1865 2.00000
66 -11.1366 2.00000
67 -11.0893 2.00000
68 -11.0296 2.00000
69 -11.0034 2.00000
70 -10.9486 2.00000
71 -10.9036 2.00000
72 -10.7686 2.00000
73 -10.6725 2.00000
74 -10.6611 2.00000
75 -10.5196 2.00000
76 -10.4120 2.00000
77 -10.3013 2.00000
78 -10.2603 2.00000
79 -10.1693 2.00000
80 -10.0751 2.00000
81 -10.0575 2.00000
82 -10.0056 2.00000
83 -9.9567 2.00000
84 -9.9197 2.00000
85 -9.8530 2.00000
86 -9.8076 2.00000
87 -9.7726 2.00000
88 -9.6797 2.00000
89 -9.6006 2.00000
90 -9.5672 2.00000
91 -9.5487 2.00000
92 -9.5303 2.00000
93 -9.4757 2.00000
94 -9.4555 2.00000
95 -9.4237 2.00000
96 -9.3757 2.00000
97 -9.3436 2.00000
98 -9.2942 2.00000
99 -9.2726 2.00000
100 -9.2429 2.00000
101 -9.1932 2.00000
102 -9.1640 2.00000
103 -9.1121 2.00000
104 -9.0852 2.00000
105 -9.0405 2.00000
106 -9.0092 2.00000
107 -8.9539 2.00000
108 -8.9153 2.00000
109 -8.8639 2.00000
110 -8.8352 2.00000
111 -8.8031 2.00000
112 -8.7467 2.00000
113 -8.7250 2.00000
114 -8.6813 2.00000
115 -8.6309 2.00000
116 -8.5686 2.00000
117 -8.5148 2.00000
118 -8.4843 2.00000
119 -8.4398 2.00000
120 -8.4082 2.00000
121 -8.3828 2.00000
122 -8.3565 2.00000
123 -8.3275 2.00000
124 -8.2645 2.00000
125 -8.2229 2.00000
126 -8.1915 2.00000
127 -8.1651 2.00000
128 -8.1336 2.00000
129 -8.0943 2.00000
130 -8.0596 2.00000
131 -8.0087 2.00000
132 -7.9627 2.00000
133 -7.9117 2.00000
134 -7.8408 2.00000
135 -7.8227 2.00000
136 -7.7986 2.00000
137 -7.7839 2.00000
138 -7.7313 2.00000
139 -7.6982 2.00000
140 -7.6771 2.00000
141 -7.6236 2.00000
142 -7.6022 2.00000
143 -7.5757 2.00000
144 -7.5362 2.00000
145 -7.5118 2.00000
146 -7.4987 2.00000
147 -7.4498 2.00000
148 -7.4011 2.00000
149 -7.3712 2.00000
150 -7.3672 2.00000
151 -7.3295 2.00000
152 -7.2990 2.00000
153 -7.2546 2.00000
154 -7.2161 2.00000
155 -7.1875 2.00000
156 -7.1653 2.00000
157 -7.1337 2.00000
158 -7.1024 2.00000
159 -7.0858 2.00000
160 -7.0725 2.00000
161 -7.0129 2.00000
162 -6.9588 2.00000
163 -6.9404 2.00000
164 -6.9215 2.00000
165 -6.8899 2.00000
166 -6.8781 2.00000
167 -6.8758 2.00000
168 -6.8672 2.00000
169 -6.8622 2.00000
170 -6.8407 2.00000
171 -6.7965 2.00000
172 -6.7630 2.00000
173 -6.7358 2.00000
174 -6.6899 2.00000
175 -6.6685 2.00000
176 -6.6084 2.00000
177 -6.5847 2.00000
178 -6.5496 2.00000
179 -6.5259 2.00000
180 -6.4888 2.00000
181 -6.4741 2.00000
182 -6.4261 2.00000
183 -6.4040 2.00000
184 -6.3708 2.00000
185 -6.3461 2.00000
186 -6.2810 2.00000
187 -6.2447 2.00000
188 -6.2332 2.00000
189 -6.1656 2.00000
190 -6.1291 2.00000
191 -6.0981 2.00000
192 -6.0507 2.00000
193 -6.0146 2.00000
194 -6.0053 2.00000
195 -5.9413 2.00000
196 -5.8956 2.00000
197 -5.8546 2.00000
198 -5.7643 2.00000
199 -5.7382 2.00000
200 -5.6882 2.00000
201 -5.6272 2.00000
202 -5.5699 2.00000
203 -5.5297 2.00000
204 -5.5023 2.00000
205 -5.4705 2.00000
206 -5.4105 2.00000
207 -5.3745 2.00000
208 -5.3584 2.00000
209 -5.3070 2.00000
210 -5.2393 2.00000
211 -5.2287 2.00000
212 -5.1998 2.00000
213 -5.1737 2.00000
214 -5.1540 2.00000
215 -5.1157 2.00000
216 -5.1023 2.00000
217 -5.0530 2.00000
218 -5.0359 2.00000
219 -5.0218 2.00000
220 -4.9786 2.00000
221 -4.9633 2.00000
222 -4.8977 2.00000
223 -4.8454 2.00000
224 -4.7796 2.00000
225 -4.7512 2.00000
226 -4.7472 2.00000
227 -4.7159 2.00000
228 -4.6858 2.00000
229 -4.6499 2.00000
230 -4.6203 2.00000
231 -4.5926 2.00000
232 -4.5747 2.00000
233 -4.5392 2.00000
234 -4.5045 2.00000
235 -4.4663 2.00000
236 -4.4212 2.00000
237 -4.3870 2.00000
238 -4.3373 2.00000
239 -4.2678 2.00000
240 -4.2269 2.00000
241 -4.1412 2.00000
242 -4.0936 2.00000
243 -4.0494 2.00000
244 -4.0002 2.00000
245 -3.9507 2.00000
246 -3.9112 2.00000
247 -3.8800 2.00000
248 -3.8431 2.00000
249 -3.7971 2.00000
250 -3.7513 2.00000
251 -3.7278 2.00000
252 -3.6551 2.00000
253 -3.6197 2.00000
254 -3.5053 2.00000
255 -3.4784 2.00000
256 -3.4494 2.00000
257 -3.3615 2.00000
258 -3.3173 2.00000
259 -3.2712 2.00000
260 -3.2437 2.00000
261 -3.1600 2.00000
262 -3.1473 2.00000
263 -3.0942 2.00000
264 -3.0411 2.00000
265 -2.9571 2.00000
266 -2.9400 2.00000
267 -2.9083 2.00000
268 -2.8855 2.00000
269 -2.8532 2.00000
270 -2.7899 2.00002
271 -2.7359 2.00009
272 -2.6633 2.00064
273 -2.6553 2.00078
274 -2.6369 2.00123
275 -2.6009 2.00280
276 -2.5797 2.00440
277 -2.5644 2.00598
278 -2.5155 2.01450
279 -2.4726 2.02770
280 -2.4638 2.03112
281 -2.4333 2.04442
282 -2.4158 2.05250
283 -2.3576 2.07084
284 -2.2882 2.02047
285 -2.2624 1.96056
286 -2.2530 1.93149
287 -2.2353 1.86480
288 -2.1946 1.65270
289 -2.1525 1.35420
290 -2.1131 1.03012
291 -2.0489 0.51171
292 -1.9701 0.08227
293 -1.9005 -0.05843
294 -1.8715 -0.07053
295 -1.8137 -0.05713
296 -1.7511 -0.02947
297 -1.7130 -0.01689
298 -1.6950 -0.01254
299 -1.6587 -0.00646
300 -1.6383 -0.00429
301 -1.5461 -0.00050
302 -1.5229 -0.00027
303 -1.4359 -0.00002
304 -1.4050 -0.00001
305 -1.3402 -0.00000
306 -1.3134 -0.00000
307 -1.2754 -0.00000
308 -1.1960 -0.00000
309 -1.1546 -0.00000
310 -1.0251 -0.00000
311 -0.9918 -0.00000
312 -0.9395 -0.00000
313 -0.8784 -0.00000
314 -0.8166 -0.00000
315 -0.7227 -0.00000
316 -0.6729 -0.00000
317 -0.6404 -0.00000
318 -0.5910 -0.00000
319 -0.5644 -0.00000
320 -0.5023 -0.00000
321 -0.4835 -0.00000
322 -0.4142 -0.00000
323 -0.3663 -0.00000
324 -0.3404 -0.00000
325 -0.2939 -0.00000
326 -0.2682 -0.00000
327 -0.2209 -0.00000
328 -0.1945 -0.00000
329 -0.1243 -0.00000
330 -0.1088 -0.00000
331 -0.0631 -0.00000
332 -0.0115 -0.00000
333 0.0784 -0.00000
334 0.1161 -0.00000
335 0.1582 -0.00000
336 0.1949 -0.00000
337 0.2411 -0.00000
338 0.2684 -0.00000
339 0.3076 -0.00000
340 0.3361 -0.00000
341 0.3741 -0.00000
342 0.3902 -0.00000
343 0.4513 -0.00000
344 0.4852 -0.00000
345 0.5490 -0.00000
346 0.6141 -0.00000
347 0.6376 -0.00000
348 0.6731 -0.00000
349 0.6936 -0.00000
350 0.7749 -0.00000
351 0.7963 -0.00000
352 0.8436 -0.00000
353 0.8657 -0.00000
354 0.9377 -0.00000
355 0.9672 -0.00000
356 0.9877 -0.00000
357 1.0185 -0.00000
358 1.0615 -0.00000
359 1.0835 -0.00000
360 1.1245 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6623 2.00000
2 -23.5283 2.00000
3 -23.3962 2.00000
4 -23.1886 2.00000
5 -23.1669 2.00000
6 -23.1163 2.00000
7 -23.0072 2.00000
8 -22.9065 2.00000
9 -22.8454 2.00000
10 -22.7597 2.00000
11 -22.6432 2.00000
12 -22.6206 2.00000
13 -22.5232 2.00000
14 -22.3050 2.00000
15 -22.2133 2.00000
16 -22.0763 2.00000
17 -22.0147 2.00000
18 -21.7372 2.00000
19 -21.6843 2.00000
20 -21.5667 2.00000
21 -21.5382 2.00000
22 -21.5230 2.00000
23 -21.4085 2.00000
24 -21.3718 2.00000
25 -21.2601 2.00000
26 -21.1882 2.00000
27 -21.1457 2.00000
28 -21.1000 2.00000
29 -21.0270 2.00000
30 -20.9591 2.00000
31 -20.9036 2.00000
32 -20.8491 2.00000
33 -20.7327 2.00000
34 -20.7089 2.00000
35 -20.6056 2.00000
36 -20.4476 2.00000
37 -19.7947 2.00000
38 -18.6891 2.00000
39 -16.2074 2.00000
40 -15.5381 2.00000
41 -14.4494 2.00000
42 -13.1834 2.00000
43 -13.0827 2.00000
44 -12.7224 2.00000
45 -12.5200 2.00000
46 -12.4778 2.00000
47 -12.4371 2.00000
48 -12.3967 2.00000
49 -12.2859 2.00000
50 -12.2399 2.00000
51 -12.0955 2.00000
52 -12.0059 2.00000
53 -11.9090 2.00000
54 -11.8554 2.00000
55 -11.7396 2.00000
56 -11.6499 2.00000
57 -11.5842 2.00000
58 -11.5315 2.00000
59 -11.4615 2.00000
60 -11.4073 2.00000
61 -11.3758 2.00000
62 -11.3222 2.00000
63 -11.2004 2.00000
64 -11.1679 2.00000
65 -11.1424 2.00000
66 -11.1013 2.00000
67 -11.0419 2.00000
68 -11.0074 2.00000
69 -10.9685 2.00000
70 -10.9461 2.00000
71 -10.8822 2.00000
72 -10.8373 2.00000
73 -10.6728 2.00000
74 -10.6364 2.00000
75 -10.5431 2.00000
76 -10.4502 2.00000
77 -10.3098 2.00000
78 -10.2638 2.00000
79 -10.2061 2.00000
80 -10.1289 2.00000
81 -10.0766 2.00000
82 -9.9805 2.00000
83 -9.9508 2.00000
84 -9.8296 2.00000
85 -9.8201 2.00000
86 -9.7370 2.00000
87 -9.6797 2.00000
88 -9.6213 2.00000
89 -9.5850 2.00000
90 -9.5607 2.00000
91 -9.5090 2.00000
92 -9.4898 2.00000
93 -9.4620 2.00000
94 -9.4262 2.00000
95 -9.4043 2.00000
96 -9.3577 2.00000
97 -9.3306 2.00000
98 -9.2978 2.00000
99 -9.2664 2.00000
100 -9.2246 2.00000
101 -9.2008 2.00000
102 -9.1785 2.00000
103 -9.1453 2.00000
104 -9.0927 2.00000
105 -9.0671 2.00000
106 -9.0128 2.00000
107 -8.9843 2.00000
108 -8.9614 2.00000
109 -8.8491 2.00000
110 -8.8187 2.00000
111 -8.7836 2.00000
112 -8.7355 2.00000
113 -8.6903 2.00000
114 -8.6807 2.00000
115 -8.6506 2.00000
116 -8.6336 2.00000
117 -8.6171 2.00000
118 -8.5579 2.00000
119 -8.5265 2.00000
120 -8.5018 2.00000
121 -8.4345 2.00000
122 -8.4147 2.00000
123 -8.3434 2.00000
124 -8.2867 2.00000
125 -8.2709 2.00000
126 -8.2170 2.00000
127 -8.2104 2.00000
128 -8.1599 2.00000
129 -8.1424 2.00000
130 -8.0744 2.00000
131 -8.0448 2.00000
132 -7.9505 2.00000
133 -7.9194 2.00000
134 -7.8861 2.00000
135 -7.8658 2.00000
136 -7.8048 2.00000
137 -7.7796 2.00000
138 -7.7638 2.00000
139 -7.7267 2.00000
140 -7.6667 2.00000
141 -7.6361 2.00000
142 -7.6210 2.00000
143 -7.5950 2.00000
144 -7.5658 2.00000
145 -7.5016 2.00000
146 -7.4673 2.00000
147 -7.4345 2.00000
148 -7.4008 2.00000
149 -7.3935 2.00000
150 -7.3202 2.00000
151 -7.2808 2.00000
152 -7.2638 2.00000
153 -7.2288 2.00000
154 -7.2038 2.00000
155 -7.1615 2.00000
156 -7.1274 2.00000
157 -7.1013 2.00000
158 -7.0728 2.00000
159 -7.0634 2.00000
160 -7.0087 2.00000
161 -6.9819 2.00000
162 -6.9533 2.00000
163 -6.9141 2.00000
164 -6.8945 2.00000
165 -6.8781 2.00000
166 -6.8673 2.00000
167 -6.8622 2.00000
168 -6.8616 2.00000
169 -6.8445 2.00000
170 -6.8298 2.00000
171 -6.7811 2.00000
172 -6.7583 2.00000
173 -6.7370 2.00000
174 -6.6892 2.00000
175 -6.6621 2.00000
176 -6.6193 2.00000
177 -6.5716 2.00000
178 -6.5447 2.00000
179 -6.4925 2.00000
180 -6.4604 2.00000
181 -6.4309 2.00000
182 -6.4198 2.00000
183 -6.3622 2.00000
184 -6.3179 2.00000
185 -6.2885 2.00000
186 -6.2631 2.00000
187 -6.2149 2.00000
188 -6.1710 2.00000
189 -6.1467 2.00000
190 -6.0789 2.00000
191 -6.0380 2.00000
192 -6.0306 2.00000
193 -6.0103 2.00000
194 -5.9773 2.00000
195 -5.9441 2.00000
196 -5.9179 2.00000
197 -5.8572 2.00000
198 -5.8123 2.00000
199 -5.7928 2.00000
200 -5.7278 2.00000
201 -5.6880 2.00000
202 -5.6275 2.00000
203 -5.5775 2.00000
204 -5.5586 2.00000
205 -5.5472 2.00000
206 -5.5207 2.00000
207 -5.4681 2.00000
208 -5.4080 2.00000
209 -5.3236 2.00000
210 -5.2682 2.00000
211 -5.2296 2.00000
212 -5.2001 2.00000
213 -5.1569 2.00000
214 -5.1231 2.00000
215 -5.1073 2.00000
216 -5.0502 2.00000
217 -5.0270 2.00000
218 -5.0134 2.00000
219 -4.9875 2.00000
220 -4.8940 2.00000
221 -4.8770 2.00000
222 -4.7816 2.00000
223 -4.7500 2.00000
224 -4.7309 2.00000
225 -4.6922 2.00000
226 -4.6675 2.00000
227 -4.6548 2.00000
228 -4.6215 2.00000
229 -4.5920 2.00000
230 -4.5596 2.00000
231 -4.5470 2.00000
232 -4.5119 2.00000
233 -4.4701 2.00000
234 -4.4462 2.00000
235 -4.4160 2.00000
236 -4.3678 2.00000
237 -4.3520 2.00000
238 -4.3370 2.00000
239 -4.2843 2.00000
240 -4.2622 2.00000
241 -4.2538 2.00000
242 -4.2222 2.00000
243 -4.1950 2.00000
244 -4.1503 2.00000
245 -4.1015 2.00000
246 -4.0906 2.00000
247 -4.0752 2.00000
248 -3.9814 2.00000
249 -3.9608 2.00000
250 -3.9225 2.00000
251 -3.7216 2.00000
252 -3.6792 2.00000
253 -3.6468 2.00000
254 -3.5186 2.00000
255 -3.4844 2.00000
256 -3.4766 2.00000
257 -3.3394 2.00000
258 -3.2765 2.00000
259 -3.1855 2.00000
260 -3.1247 2.00000
261 -3.1029 2.00000
262 -3.0575 2.00000
263 -3.0264 2.00000
264 -2.9838 2.00000
265 -2.9418 2.00000
266 -2.9118 2.00000
267 -2.8888 2.00000
268 -2.8637 2.00000
269 -2.8340 2.00000
270 -2.8033 2.00001
271 -2.7732 2.00003
272 -2.7396 2.00008
273 -2.7165 2.00015
274 -2.6579 2.00073
275 -2.6205 2.00181
276 -2.5815 2.00423
277 -2.5635 2.00609
278 -2.5448 2.00869
279 -2.5234 2.01270
280 -2.5133 2.01504
281 -2.4748 2.02690
282 -2.4459 2.03872
283 -2.4113 2.05452
284 -2.3928 2.06234
285 -2.3602 2.07067
286 -2.2993 2.03789
287 -2.2781 2.00041
288 -2.2452 1.90426
289 -2.1119 1.02013
290 -2.0546 0.55383
291 -1.9534 0.03021
292 -1.8403 -0.06708
293 -1.8108 -0.05585
294 -1.7880 -0.04543
295 -1.7158 -0.01768
296 -1.6675 -0.00765
297 -1.6388 -0.00434
298 -1.6256 -0.00329
299 -1.5825 -0.00124
300 -1.5237 -0.00028
301 -1.5048 -0.00016
302 -1.4642 -0.00005
303 -1.4059 -0.00001
304 -1.3969 -0.00001
305 -1.3520 -0.00000
306 -1.2743 -0.00000
307 -1.1782 -0.00000
308 -1.1579 -0.00000
309 -1.1046 -0.00000
310 -1.0401 -0.00000
311 -0.9939 -0.00000
312 -0.9692 -0.00000
313 -0.9090 -0.00000
314 -0.8633 -0.00000
315 -0.8374 -0.00000
316 -0.7710 -0.00000
317 -0.7079 -0.00000
318 -0.6789 -0.00000
319 -0.6059 -0.00000
320 -0.5840 -0.00000
321 -0.5068 -0.00000
322 -0.4566 -0.00000
323 -0.4187 -0.00000
324 -0.3742 -0.00000
325 -0.3374 -0.00000
326 -0.2578 -0.00000
327 -0.2134 -0.00000
328 -0.1688 -0.00000
329 -0.1537 -0.00000
330 -0.0992 -0.00000
331 -0.0278 -0.00000
332 0.0029 -0.00000
333 0.0372 -0.00000
334 0.0858 -0.00000
335 0.1196 -0.00000
336 0.1358 -0.00000
337 0.2075 -0.00000
338 0.2501 -0.00000
339 0.2727 -0.00000
340 0.3200 -0.00000
341 0.3515 -0.00000
342 0.4015 -0.00000
343 0.4530 -0.00000
344 0.4915 -0.00000
345 0.5333 -0.00000
346 0.5945 -0.00000
347 0.6227 -0.00000
348 0.6555 -0.00000
349 0.7026 -0.00000
350 0.7103 -0.00000
351 0.7452 -0.00000
352 0.7663 -0.00000
353 0.8397 -0.00000
354 0.8715 -0.00000
355 0.9197 -0.00000
356 0.9770 -0.00000
357 1.0020 -0.00000
358 1.0314 -0.00000
359 1.0777 -0.00000
360 1.1168 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6616 2.00000
2 -23.5273 2.00000
3 -23.3942 2.00000
4 -23.1991 2.00000
5 -23.1663 2.00000
6 -23.1201 2.00000
7 -23.0014 2.00000
8 -22.9062 2.00000
9 -22.8426 2.00000
10 -22.7572 2.00000
11 -22.6469 2.00000
12 -22.6159 2.00000
13 -22.5216 2.00000
14 -22.3044 2.00000
15 -22.2190 2.00000
16 -22.0766 2.00000
17 -22.0134 2.00000
18 -21.7374 2.00000
19 -21.6836 2.00000
20 -21.5625 2.00000
21 -21.5352 2.00000
22 -21.5008 2.00000
23 -21.4288 2.00000
24 -21.3974 2.00000
25 -21.2571 2.00000
26 -21.1756 2.00000
27 -21.1470 2.00000
28 -21.1018 2.00000
29 -21.0267 2.00000
30 -20.9519 2.00000
31 -20.9064 2.00000
32 -20.8438 2.00000
33 -20.7420 2.00000
34 -20.7144 2.00000
35 -20.5980 2.00000
36 -20.4461 2.00000
37 -19.7947 2.00000
38 -18.6891 2.00000
39 -16.2074 2.00000
40 -15.5380 2.00000
41 -14.4494 2.00000
42 -13.0833 2.00000
43 -13.0337 2.00000
44 -12.8809 2.00000
45 -12.6823 2.00000
46 -12.5808 2.00000
47 -12.5444 2.00000
48 -12.4762 2.00000
49 -12.0917 2.00000
50 -11.9976 2.00000
51 -11.9665 2.00000
52 -11.9254 2.00000
53 -11.8614 2.00000
54 -11.7699 2.00000
55 -11.7032 2.00000
56 -11.6325 2.00000
57 -11.5944 2.00000
58 -11.5384 2.00000
59 -11.4752 2.00000
60 -11.4456 2.00000
61 -11.4221 2.00000
62 -11.3503 2.00000
63 -11.2532 2.00000
64 -11.2242 2.00000
65 -11.2027 2.00000
66 -11.1684 2.00000
67 -11.1087 2.00000
68 -11.0176 2.00000
69 -10.9900 2.00000
70 -10.9035 2.00000
71 -10.8165 2.00000
72 -10.7869 2.00000
73 -10.7426 2.00000
74 -10.6718 2.00000
75 -10.5030 2.00000
76 -10.4136 2.00000
77 -10.3257 2.00000
78 -10.2545 2.00000
79 -10.1545 2.00000
80 -10.1106 2.00000
81 -10.0411 2.00000
82 -10.0270 2.00000
83 -9.9712 2.00000
84 -9.9404 2.00000
85 -9.8392 2.00000
86 -9.7992 2.00000
87 -9.7531 2.00000
88 -9.6620 2.00000
89 -9.6324 2.00000
90 -9.5693 2.00000
91 -9.5505 2.00000
92 -9.5136 2.00000
93 -9.4762 2.00000
94 -9.4496 2.00000
95 -9.4201 2.00000
96 -9.3644 2.00000
97 -9.3317 2.00000
98 -9.2928 2.00000
99 -9.2621 2.00000
100 -9.2138 2.00000
101 -9.2037 2.00000
102 -9.1592 2.00000
103 -9.1329 2.00000
104 -9.1015 2.00000
105 -9.0291 2.00000
106 -9.0164 2.00000
107 -8.9535 2.00000
108 -8.9118 2.00000
109 -8.8838 2.00000
110 -8.8149 2.00000
111 -8.7982 2.00000
112 -8.7527 2.00000
113 -8.7364 2.00000
114 -8.6765 2.00000
115 -8.5929 2.00000
116 -8.5676 2.00000
117 -8.5285 2.00000
118 -8.4811 2.00000
119 -8.4354 2.00000
120 -8.4184 2.00000
121 -8.3869 2.00000
122 -8.3640 2.00000
123 -8.3146 2.00000
124 -8.2962 2.00000
125 -8.2419 2.00000
126 -8.1982 2.00000
127 -8.1884 2.00000
128 -8.1200 2.00000
129 -8.0691 2.00000
130 -8.0485 2.00000
131 -8.0168 2.00000
132 -7.9729 2.00000
133 -7.9102 2.00000
134 -7.8683 2.00000
135 -7.8248 2.00000
136 -7.7907 2.00000
137 -7.7587 2.00000
138 -7.7205 2.00000
139 -7.6872 2.00000
140 -7.6703 2.00000
141 -7.6468 2.00000
142 -7.5881 2.00000
143 -7.5689 2.00000
144 -7.5395 2.00000
145 -7.5184 2.00000
146 -7.4850 2.00000
147 -7.4608 2.00000
148 -7.4279 2.00000
149 -7.3759 2.00000
150 -7.3554 2.00000
151 -7.3081 2.00000
152 -7.2655 2.00000
153 -7.2611 2.00000
154 -7.2366 2.00000
155 -7.2008 2.00000
156 -7.1503 2.00000
157 -7.1330 2.00000
158 -7.0964 2.00000
159 -7.0694 2.00000
160 -7.0489 2.00000
161 -7.0142 2.00000
162 -6.9714 2.00000
163 -6.9383 2.00000
164 -6.9093 2.00000
165 -6.8920 2.00000
166 -6.8784 2.00000
167 -6.8777 2.00000
168 -6.8672 2.00000
169 -6.8622 2.00000
170 -6.8290 2.00000
171 -6.8023 2.00000
172 -6.7629 2.00000
173 -6.7397 2.00000
174 -6.7039 2.00000
175 -6.6586 2.00000
176 -6.6367 2.00000
177 -6.5941 2.00000
178 -6.5614 2.00000
179 -6.5408 2.00000
180 -6.4971 2.00000
181 -6.4603 2.00000
182 -6.4470 2.00000
183 -6.4181 2.00000
184 -6.3833 2.00000
185 -6.3386 2.00000
186 -6.3054 2.00000
187 -6.2564 2.00000
188 -6.2388 2.00000
189 -6.1762 2.00000
190 -6.1382 2.00000
191 -6.0950 2.00000
192 -6.0481 2.00000
193 -6.0194 2.00000
194 -5.9937 2.00000
195 -5.9297 2.00000
196 -5.9110 2.00000
197 -5.8490 2.00000
198 -5.7723 2.00000
199 -5.7414 2.00000
200 -5.6660 2.00000
201 -5.6333 2.00000
202 -5.5708 2.00000
203 -5.5335 2.00000
204 -5.5019 2.00000
205 -5.4905 2.00000
206 -5.4023 2.00000
207 -5.3670 2.00000
208 -5.3432 2.00000
209 -5.2770 2.00000
210 -5.2390 2.00000
211 -5.2195 2.00000
212 -5.1856 2.00000
213 -5.1488 2.00000
214 -5.1340 2.00000
215 -5.1028 2.00000
216 -5.0938 2.00000
217 -5.0703 2.00000
218 -5.0347 2.00000
219 -4.9978 2.00000
220 -4.9703 2.00000
221 -4.8745 2.00000
222 -4.8488 2.00000
223 -4.8228 2.00000
224 -4.7980 2.00000
225 -4.7651 2.00000
226 -4.7465 2.00000
227 -4.7008 2.00000
228 -4.6804 2.00000
229 -4.6191 2.00000
230 -4.5961 2.00000
231 -4.5744 2.00000
232 -4.5456 2.00000
233 -4.5197 2.00000
234 -4.4955 2.00000
235 -4.4702 2.00000
236 -4.4117 2.00000
237 -4.3893 2.00000
238 -4.3495 2.00000
239 -4.2920 2.00000
240 -4.2505 2.00000
241 -4.2141 2.00000
242 -4.1583 2.00000
243 -4.1416 2.00000
244 -4.1112 2.00000
245 -4.0610 2.00000
246 -4.0026 2.00000
247 -3.9268 2.00000
248 -3.8721 2.00000
249 -3.8497 2.00000
250 -3.7322 2.00000
251 -3.6721 2.00000
252 -3.5775 2.00000
253 -3.5692 2.00000
254 -3.5141 2.00000
255 -3.4060 2.00000
256 -3.3813 2.00000
257 -3.3291 2.00000
258 -3.3196 2.00000
259 -3.2483 2.00000
260 -3.2322 2.00000
261 -3.1656 2.00000
262 -3.1416 2.00000
263 -3.0682 2.00000
264 -3.0299 2.00000
265 -3.0238 2.00000
266 -2.9723 2.00000
267 -2.9089 2.00000
268 -2.8520 2.00000
269 -2.7982 2.00001
270 -2.7589 2.00004
271 -2.7384 2.00008
272 -2.7083 2.00019
273 -2.6649 2.00062
274 -2.6165 2.00198
275 -2.6096 2.00231
276 -2.5943 2.00323
277 -2.5416 2.00922
278 -2.5291 2.01151
279 -2.5049 2.01723
280 -2.4747 2.02694
281 -2.4464 2.03846
282 -2.4158 2.05250
283 -2.3899 2.06341
284 -2.3376 2.06846
285 -2.2983 2.03656
286 -2.2385 1.87813
287 -2.2057 1.71852
288 -2.1654 1.45293
289 -2.1538 1.36432
290 -2.1199 1.08726
291 -2.0713 0.68242
292 -2.0029 0.22421
293 -1.9200 -0.03769
294 -1.8839 -0.06766
295 -1.7779 -0.04082
296 -1.7412 -0.02576
297 -1.6971 -0.01300
298 -1.6432 -0.00475
299 -1.6252 -0.00326
300 -1.5504 -0.00056
301 -1.5220 -0.00026
302 -1.4838 -0.00009
303 -1.4046 -0.00001
304 -1.3775 -0.00000
305 -1.3068 -0.00000
306 -1.2744 -0.00000
307 -1.2111 -0.00000
308 -1.2004 -0.00000
309 -1.1507 -0.00000
310 -1.0945 -0.00000
311 -1.0246 -0.00000
312 -0.9647 -0.00000
313 -0.8941 -0.00000
314 -0.8615 -0.00000
315 -0.7930 -0.00000
316 -0.7653 -0.00000
317 -0.6599 -0.00000
318 -0.6294 -0.00000
319 -0.5406 -0.00000
320 -0.5050 -0.00000
321 -0.4510 -0.00000
322 -0.4204 -0.00000
323 -0.3822 -0.00000
324 -0.3546 -0.00000
325 -0.3068 -0.00000
326 -0.2652 -0.00000
327 -0.1942 -0.00000
328 -0.1556 -0.00000
329 -0.1215 -0.00000
330 -0.0729 -0.00000
331 -0.0224 -0.00000
332 0.0569 -0.00000
333 0.0960 -0.00000
334 0.1232 -0.00000
335 0.1634 -0.00000
336 0.2149 -0.00000
337 0.2475 -0.00000
338 0.3019 -0.00000
339 0.3198 -0.00000
340 0.3853 -0.00000
341 0.4226 -0.00000
342 0.4661 -0.00000
343 0.4997 -0.00000
344 0.5307 -0.00000
345 0.5582 -0.00000
346 0.5733 -0.00000
347 0.5970 -0.00000
348 0.6203 -0.00000
349 0.6572 -0.00000
350 0.6849 -0.00000
351 0.7406 -0.00000
352 0.7650 -0.00000
353 0.8033 -0.00000
354 0.8501 -0.00000
355 0.8895 -0.00000
356 0.9243 -0.00000
357 0.9515 -0.00000
358 1.0036 -0.00000
359 1.0250 -0.00000
360 1.0643 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6616 2.00000
2 -23.5273 2.00000
3 -23.3942 2.00000
4 -23.1989 2.00000
5 -23.1667 2.00000
6 -23.1200 2.00000
7 -23.0012 2.00000
8 -22.9063 2.00000
9 -22.8426 2.00000
10 -22.7570 2.00000
11 -22.6469 2.00000
12 -22.6160 2.00000
13 -22.5217 2.00000
14 -22.3044 2.00000
15 -22.2191 2.00000
16 -22.0766 2.00000
17 -22.0135 2.00000
18 -21.7372 2.00000
19 -21.6837 2.00000
20 -21.5596 2.00000
21 -21.5396 2.00000
22 -21.5004 2.00000
23 -21.4280 2.00000
24 -21.3970 2.00000
25 -21.2575 2.00000
26 -21.1757 2.00000
27 -21.1470 2.00000
28 -21.1015 2.00000
29 -21.0267 2.00000
30 -20.9523 2.00000
31 -20.9061 2.00000
32 -20.8439 2.00000
33 -20.7422 2.00000
34 -20.7143 2.00000
35 -20.5981 2.00000
36 -20.4461 2.00000
37 -19.7947 2.00000
38 -18.6891 2.00000
39 -16.2074 2.00000
40 -15.5380 2.00000
41 -14.4494 2.00000
42 -13.1166 2.00000
43 -12.9638 2.00000
44 -12.8323 2.00000
45 -12.8024 2.00000
46 -12.7122 2.00000
47 -12.3839 2.00000
48 -12.2946 2.00000
49 -12.2396 2.00000
50 -12.1029 2.00000
51 -11.9925 2.00000
52 -11.8765 2.00000
53 -11.8411 2.00000
54 -11.7775 2.00000
55 -11.7061 2.00000
56 -11.6411 2.00000
57 -11.5681 2.00000
58 -11.5195 2.00000
59 -11.4613 2.00000
60 -11.4355 2.00000
61 -11.3934 2.00000
62 -11.3493 2.00000
63 -11.2631 2.00000
64 -11.2387 2.00000
65 -11.2002 2.00000
66 -11.1741 2.00000
67 -11.1005 2.00000
68 -11.0517 2.00000
69 -11.0074 2.00000
70 -10.9116 2.00000
71 -10.8761 2.00000
72 -10.6730 2.00000
73 -10.6466 2.00000
74 -10.6237 2.00000
75 -10.5879 2.00000
76 -10.4661 2.00000
77 -10.4006 2.00000
78 -10.2674 2.00000
79 -10.2132 2.00000
80 -10.1078 2.00000
81 -10.0391 2.00000
82 -9.9887 2.00000
83 -9.9434 2.00000
84 -9.8874 2.00000
85 -9.8525 2.00000
86 -9.7822 2.00000
87 -9.7252 2.00000
88 -9.6511 2.00000
89 -9.6199 2.00000
90 -9.5814 2.00000
91 -9.5486 2.00000
92 -9.5373 2.00000
93 -9.4783 2.00000
94 -9.4357 2.00000
95 -9.4106 2.00000
96 -9.3889 2.00000
97 -9.3359 2.00000
98 -9.3079 2.00000
99 -9.2674 2.00000
100 -9.2363 2.00000
101 -9.1882 2.00000
102 -9.1487 2.00000
103 -9.1162 2.00000
104 -9.0849 2.00000
105 -9.0531 2.00000
106 -9.0088 2.00000
107 -8.9824 2.00000
108 -8.9215 2.00000
109 -8.8724 2.00000
110 -8.8269 2.00000
111 -8.8027 2.00000
112 -8.7448 2.00000
113 -8.7191 2.00000
114 -8.6953 2.00000
115 -8.6092 2.00000
116 -8.5684 2.00000
117 -8.5093 2.00000
118 -8.4698 2.00000
119 -8.4444 2.00000
120 -8.4160 2.00000
121 -8.3648 2.00000
122 -8.3412 2.00000
123 -8.3173 2.00000
124 -8.2939 2.00000
125 -8.2442 2.00000
126 -8.2220 2.00000
127 -8.1929 2.00000
128 -8.1107 2.00000
129 -8.0757 2.00000
130 -8.0429 2.00000
131 -8.0018 2.00000
132 -7.9668 2.00000
133 -7.9219 2.00000
134 -7.8675 2.00000
135 -7.8518 2.00000
136 -7.8063 2.00000
137 -7.7751 2.00000
138 -7.7322 2.00000
139 -7.6985 2.00000
140 -7.6696 2.00000
141 -7.6157 2.00000
142 -7.5894 2.00000
143 -7.5700 2.00000
144 -7.5322 2.00000
145 -7.5050 2.00000
146 -7.4799 2.00000
147 -7.4542 2.00000
148 -7.4249 2.00000
149 -7.3866 2.00000
150 -7.3361 2.00000
151 -7.3291 2.00000
152 -7.2900 2.00000
153 -7.2480 2.00000
154 -7.2044 2.00000
155 -7.1876 2.00000
156 -7.1705 2.00000
157 -7.1200 2.00000
158 -7.0988 2.00000
159 -7.0664 2.00000
160 -7.0409 2.00000
161 -6.9955 2.00000
162 -6.9721 2.00000
163 -6.9382 2.00000
164 -6.9133 2.00000
165 -6.8841 2.00000
166 -6.8782 2.00000
167 -6.8776 2.00000
168 -6.8672 2.00000
169 -6.8622 2.00000
170 -6.8488 2.00000
171 -6.8101 2.00000
172 -6.7828 2.00000
173 -6.7339 2.00000
174 -6.7126 2.00000
175 -6.6674 2.00000
176 -6.6489 2.00000
177 -6.6095 2.00000
178 -6.5757 2.00000
179 -6.5185 2.00000
180 -6.5077 2.00000
181 -6.4820 2.00000
182 -6.4163 2.00000
183 -6.4085 2.00000
184 -6.3904 2.00000
185 -6.3564 2.00000
186 -6.3150 2.00000
187 -6.2610 2.00000
188 -6.2029 2.00000
189 -6.1704 2.00000
190 -6.0985 2.00000
191 -6.0737 2.00000
192 -6.0458 2.00000
193 -6.0019 2.00000
194 -5.9885 2.00000
195 -5.9356 2.00000
196 -5.9015 2.00000
197 -5.8641 2.00000
198 -5.8347 2.00000
199 -5.7418 2.00000
200 -5.6731 2.00000
201 -5.6334 2.00000
202 -5.5912 2.00000
203 -5.5520 2.00000
204 -5.5246 2.00000
205 -5.4745 2.00000
206 -5.4013 2.00000
207 -5.3687 2.00000
208 -5.3055 2.00000
209 -5.2638 2.00000
210 -5.2343 2.00000
211 -5.2127 2.00000
212 -5.1790 2.00000
213 -5.1552 2.00000
214 -5.1293 2.00000
215 -5.1005 2.00000
216 -5.0733 2.00000
217 -5.0353 2.00000
218 -5.0125 2.00000
219 -5.0022 2.00000
220 -4.9601 2.00000
221 -4.9400 2.00000
222 -4.8394 2.00000
223 -4.8162 2.00000
224 -4.7783 2.00000
225 -4.7448 2.00000
226 -4.7381 2.00000
227 -4.7273 2.00000
228 -4.6809 2.00000
229 -4.6277 2.00000
230 -4.5872 2.00000
231 -4.5831 2.00000
232 -4.5592 2.00000
233 -4.5361 2.00000
234 -4.4950 2.00000
235 -4.4775 2.00000
236 -4.4376 2.00000
237 -4.4183 2.00000
238 -4.3800 2.00000
239 -4.3190 2.00000
240 -4.3008 2.00000
241 -4.2694 2.00000
242 -4.1578 2.00000
243 -4.0973 2.00000
244 -4.0528 2.00000
245 -4.0076 2.00000
246 -3.9780 2.00000
247 -3.9154 2.00000
248 -3.8805 2.00000
249 -3.7813 2.00000
250 -3.7500 2.00000
251 -3.6649 2.00000
252 -3.6225 2.00000
253 -3.5530 2.00000
254 -3.4894 2.00000
255 -3.4182 2.00000
256 -3.3959 2.00000
257 -3.3405 2.00000
258 -3.2811 2.00000
259 -3.2287 2.00000
260 -3.2042 2.00000
261 -3.1711 2.00000
262 -3.1491 2.00000
263 -3.1212 2.00000
264 -3.0542 2.00000
265 -2.9940 2.00000
266 -2.9645 2.00000
267 -2.9301 2.00000
268 -2.8586 2.00000
269 -2.8326 2.00000
270 -2.7680 2.00003
271 -2.7386 2.00008
272 -2.6860 2.00036
273 -2.6693 2.00055
274 -2.6527 2.00084
275 -2.6320 2.00138
276 -2.6034 2.00265
277 -2.5739 2.00495
278 -2.5377 2.00989
279 -2.5011 2.01829
280 -2.4531 2.03558
281 -2.3967 2.06079
282 -2.3587 2.07079
283 -2.3503 2.07078
284 -2.3189 2.05866
285 -2.2951 2.03190
286 -2.2721 1.98646
287 -2.2415 1.88996
288 -2.1619 1.42691
289 -2.1141 1.03856
290 -2.0759 0.72002
291 -2.0412 0.45708
292 -1.9718 0.08838
293 -1.9478 0.01542
294 -1.8860 -0.06686
295 -1.8127 -0.05670
296 -1.7824 -0.04284
297 -1.7255 -0.02050
298 -1.6977 -0.01315
299 -1.6540 -0.00590
300 -1.5913 -0.00153
301 -1.5371 -0.00040
302 -1.4812 -0.00008
303 -1.4199 -0.00001
304 -1.3912 -0.00000
305 -1.3526 -0.00000
306 -1.2781 -0.00000
307 -1.2178 -0.00000
308 -1.1308 -0.00000
309 -1.0844 -0.00000
310 -1.0388 -0.00000
311 -0.9887 -0.00000
312 -0.9090 -0.00000
313 -0.8746 -0.00000
314 -0.8359 -0.00000
315 -0.7816 -0.00000
316 -0.7405 -0.00000
317 -0.6800 -0.00000
318 -0.6404 -0.00000
319 -0.5816 -0.00000
320 -0.5471 -0.00000
321 -0.4937 -0.00000
322 -0.4243 -0.00000
323 -0.3949 -0.00000
324 -0.3554 -0.00000
325 -0.2956 -0.00000
326 -0.2211 -0.00000
327 -0.1870 -0.00000
328 -0.1484 -0.00000
329 -0.1079 -0.00000
330 -0.0550 -0.00000
331 -0.0228 -0.00000
332 0.0325 -0.00000
333 0.0615 -0.00000
334 0.1168 -0.00000
335 0.1634 -0.00000
336 0.1894 -0.00000
337 0.2535 -0.00000
338 0.2802 -0.00000
339 0.3063 -0.00000
340 0.3343 -0.00000
341 0.3948 -0.00000
342 0.4260 -0.00000
343 0.4518 -0.00000
344 0.5134 -0.00000
345 0.5443 -0.00000
346 0.5805 -0.00000
347 0.6360 -0.00000
348 0.6500 -0.00000
349 0.6790 -0.00000
350 0.7462 -0.00000
351 0.7590 -0.00000
352 0.8020 -0.00000
353 0.8391 -0.00000
354 0.8817 -0.00000
355 0.9030 -0.00000
356 0.9223 -0.00000
357 0.9932 -0.00000
358 1.0262 -0.00000
359 1.0453 -0.00000
360 1.0843 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.481 27.187 -0.001 0.020 0.003 -0.002 0.038 0.005
27.187 37.945 -0.001 0.028 0.003 -0.002 0.052 0.006
-0.001 -0.001 4.327 -0.000 -0.001 8.072 -0.000 -0.002
0.020 0.028 -0.000 4.326 -0.001 -0.000 8.069 -0.002
0.003 0.003 -0.001 -0.001 4.322 -0.002 -0.002 8.063
-0.002 -0.002 8.072 -0.000 -0.002 15.068 -0.001 -0.004
0.038 0.052 -0.000 8.069 -0.002 -0.001 15.062 -0.004
0.005 0.006 -0.002 -0.002 8.063 -0.004 -0.004 15.051
total augmentation occupancy for first ion, spin component: 1
6.566 -2.994 0.456 1.944 -1.344 -0.188 -0.753 0.517
-2.994 1.701 -0.260 -1.517 0.845 0.108 0.522 -0.301
0.456 -0.260 2.044 0.457 -0.191 -0.514 -0.162 0.147
1.944 -1.517 0.457 4.148 -1.091 -0.162 -1.220 0.393
-1.344 0.845 -0.191 -1.091 3.327 0.150 0.400 -0.853
-0.188 0.108 -0.514 -0.162 0.150 0.145 0.060 -0.063
-0.753 0.522 -0.162 -1.220 0.400 0.060 0.384 -0.144
0.517 -0.301 0.147 0.393 -0.853 -0.063 -0.144 0.247
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185888.65169184051.18312************ 19.73042 51.60311 155.55042
Hartree190009.57776188884.84370************ -107.91027 73.47821 148.61006
E(xc) -2224.80410 -2221.85578 -2221.53046 -0.88843 -0.55682 -0.02854
Local ************************374290.61231 38.64907 -125.40085 -313.49063
n-local 2040.31174 1903.40662 1965.47429 37.52335 4.82617 0.30981
augment -172.25407 -157.12837 -179.29416 -5.44666 -0.29675 0.80361
Kinetic 7492.67432 7414.94387 7378.87024 5.88785 6.12450 23.13312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 40.4488174 -4.1880255 -1.5584210 -12.4546744 9.7775688 14.8878563
in kB 8.2570024 -0.8549208 -0.3181276 -2.5424297 1.9959399 3.0391263
external PRESSURE = 2.3613180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.249E+02 0.245E+01 0.183E+03 0.221E+02 -.120E+01 -.189E+03 0.388E+01 -.183E+01 0.542E+01 -.458E-04 -.220E-03 -.877E-04
-.526E+01 0.198E+02 0.152E+03 0.558E+01 -.179E+02 -.162E+03 -.173E+00 -.221E+01 0.122E+02 0.360E-04 -.874E-04 0.256E-04
-.125E+01 -.380E+01 0.410E+03 0.136E+01 0.385E+01 -.412E+03 -.623E-01 -.333E-04 0.129E+01 0.787E-04 0.897E-04 -.702E-04
0.228E+01 -.823E+00 0.411E+03 -.244E+01 0.966E+00 -.412E+03 0.290E-01 -.281E-01 0.100E+01 0.196E-04 -.230E-04 -.650E-04
0.499E+01 0.344E+01 0.298E+03 -.441E+01 -.316E+01 -.297E+03 -.306E+00 -.797E+00 -.103E+01 0.344E-04 -.145E-03 -.684E-04
0.682E+01 -.695E+00 0.126E+03 -.658E+01 0.394E+00 -.134E+03 -.198E+00 -.138E-01 0.683E+01 0.128E-03 0.262E-03 -.152E-03
0.460E+00 -.172E+01 0.518E+03 -.578E+00 0.201E+01 -.520E+03 0.171E+00 -.350E+00 0.239E+01 0.709E-04 -.552E-05 0.453E-04
0.802E+01 -.156E+02 0.175E+03 -.738E+01 0.169E+02 -.185E+03 -.391E+00 -.183E+01 0.104E+02 0.593E-04 0.344E-03 -.131E-03
-.314E+01 -.667E+01 0.424E+03 0.302E+01 0.629E+01 -.425E+03 0.901E-01 0.606E+00 0.852E+00 -.477E-04 0.272E-03 -.239E-03
-.497E-01 -.850E+01 0.416E+03 0.170E+00 0.848E+01 -.417E+03 -.989E-01 -.344E-01 0.115E+01 0.861E-04 0.241E-03 -.114E-03
-.745E+01 -.109E+02 0.292E+03 0.719E+01 0.108E+02 -.291E+03 0.999E-01 -.172E+00 -.415E+00 0.126E-03 0.262E-03 -.132E-03
-.102E+02 -.333E+02 0.167E+03 0.109E+02 0.339E+02 -.177E+03 -.196E+01 -.121E+01 0.942E+01 0.357E-03 0.349E-03 -.344E-03
-.151E+01 -.506E+01 0.525E+03 0.153E+01 0.481E+01 -.527E+03 -.338E-02 0.935E-01 0.205E+01 0.139E-04 0.218E-03 -.138E-03
0.548E+00 -.133E+02 0.166E+03 0.704E+00 0.143E+02 -.175E+03 -.109E+01 -.855E+00 0.104E+02 -.424E-03 0.644E-05 -.380E-03
0.264E+01 0.641E+01 0.424E+03 -.268E+01 -.644E+01 -.425E+03 -.421E-01 -.118E+00 0.863E+00 -.671E-04 -.127E-03 -.105E-03
-.322E+01 0.370E+01 0.429E+03 0.332E+01 -.370E+01 -.431E+03 -.941E-01 -.100E+00 0.133E+01 0.438E-05 -.813E-04 -.264E-03
-.293E+01 -.163E+02 0.325E+03 0.235E+01 0.165E+02 -.326E+03 0.106E+01 0.313E+00 0.991E+00 -.160E-04 0.190E-03 -.478E-03
-.147E+02 0.620E+01 0.193E+03 0.148E+02 -.869E+01 -.200E+03 -.937E+00 0.277E+01 0.846E+01 -.446E-04 -.437E-03 -.250E-03
0.185E-01 0.290E+01 0.529E+03 -.157E-02 -.343E+01 -.531E+03 -.118E-01 0.523E+00 0.243E+01 -.589E-04 -.704E-04 -.171E-03
0.133E+02 0.145E+02 0.181E+03 -.128E+02 -.146E+02 -.190E+03 -.255E+00 0.297E+00 0.981E+01 -.865E-04 -.143E-03 -.207E-03
0.319E+01 0.328E+01 0.412E+03 -.328E+01 -.330E+01 -.413E+03 0.346E-01 -.125E+00 0.139E+01 0.592E-04 -.200E-03 -.278E-04
-.161E+00 0.699E+01 0.416E+03 0.871E-01 -.690E+01 -.417E+03 0.535E-01 -.339E-01 0.111E+01 -.222E-04 -.219E-03 -.944E-04
0.152E+01 0.127E+02 0.311E+03 -.189E+01 -.127E+02 -.310E+03 0.525E+00 0.100E+00 -.131E+01 -.739E-04 -.222E-03 -.164E-03
0.106E+01 0.349E+01 0.521E+03 -.111E+01 -.368E+01 -.523E+03 0.511E-01 0.139E+00 0.254E+01 0.486E-04 -.182E-03 0.180E-04
-.158E+01 -.552E+00 0.412E+03 0.166E+01 0.469E+00 -.414E+03 0.425E-01 0.107E+00 0.124E+01 -.386E-04 -.744E-04 -.109E-03
-.108E+01 0.369E+01 0.299E+03 0.123E+01 -.376E+01 -.299E+03 -.315E+00 0.306E+00 -.186E-01 -.196E-04 -.191E-03 -.145E-03
-.912E+00 0.441E+00 0.409E+03 0.937E+00 -.417E+00 -.410E+03 0.402E-01 -.586E-01 0.975E+00 -.365E-04 -.166E-03 -.428E-04
0.357E+01 -.214E+02 0.162E+03 -.364E+01 0.197E+02 -.170E+03 0.926E+00 0.170E+01 0.750E+01 0.132E-04 0.643E-04 -.440E-04
-.105E+01 -.114E+00 0.518E+03 0.127E+01 -.266E+00 -.521E+03 -.182E+00 0.358E+00 0.245E+01 -.668E-04 -.128E-03 0.246E-04
0.243E+02 -.244E+02 0.155E+03 -.222E+02 0.249E+02 -.165E+03 -.172E+01 0.942E-02 0.119E+02 -.125E-03 0.963E-04 0.119E-04
0.299E+00 -.757E+00 0.519E+03 -.508E+00 0.911E+00 -.522E+03 0.186E+00 -.221E+00 0.262E+01 0.974E-05 -.767E-04 0.243E-04
0.392E+01 -.858E+01 0.419E+03 -.400E+01 0.852E+01 -.420E+03 0.111E+00 -.673E-01 0.111E+01 -.883E-06 0.217E-03 -.980E-04
0.866E+01 -.764E+01 0.297E+03 -.913E+01 0.752E+01 -.297E+03 0.344E+00 0.623E-01 0.950E-01 -.530E-04 0.131E-03 -.455E-04
-.268E+01 -.861E+01 0.416E+03 0.264E+01 0.852E+01 -.418E+03 0.469E-01 0.707E-01 0.125E+01 -.782E-04 0.155E-03 -.140E-03
-.599E+01 -.866E+01 0.297E+03 0.479E+01 0.832E+01 -.297E+03 0.116E+01 0.516E+00 -.417E+00 -.621E-04 0.760E-04 -.130E-03
0.310E+01 -.180E+02 0.202E+03 -.390E+01 0.165E+02 -.210E+03 -.539E-01 0.139E+01 0.956E+01 -.141E-03 0.295E-03 -.324E-03
0.250E+00 -.565E+01 0.524E+03 -.391E+00 0.534E+01 -.526E+03 0.122E+00 0.330E+00 0.252E+01 -.386E-04 0.173E-03 -.642E-04
0.106E+02 -.128E+02 0.209E+03 -.113E+02 0.140E+02 -.218E+03 0.602E+00 -.826E+00 0.104E+02 0.137E-04 0.258E-03 -.277E-03
0.165E+01 -.497E+01 0.522E+03 -.163E+01 0.522E+01 -.525E+03 -.414E-01 -.165E+00 0.261E+01 0.392E-04 0.221E-03 -.188E-04
0.125E+00 0.979E+00 0.422E+03 -.118E+00 -.105E+01 -.423E+03 -.846E-02 0.241E-01 0.131E+01 0.642E-04 0.110E-03 -.700E-04
0.618E+01 -.606E+01 0.309E+03 -.517E+01 0.664E+01 -.309E+03 -.751E+00 -.355E+00 -.415E+00 0.146E-03 0.216E-03 -.170E-03
0.197E+01 -.923E+00 0.427E+03 -.206E+01 0.121E+01 -.429E+03 0.431E-01 -.208E+00 0.131E+01 -.380E-04 0.153E-03 -.981E-04
0.367E+01 -.103E+02 0.318E+03 -.382E+01 0.103E+02 -.316E+03 0.356E+00 -.271E+00 -.125E+01 -.844E-04 0.231E-03 -.176E-03
0.119E+01 0.185E+02 0.182E+03 -.188E+01 -.169E+02 -.192E+03 -.337E+00 -.313E+01 0.903E+01 0.108E-03 -.967E-04 -.313E-03
0.132E+01 0.153E-01 0.527E+03 -.144E+01 -.160E-01 -.530E+03 0.979E-01 -.487E-01 0.263E+01 0.235E-04 0.133E-03 -.619E-04
0.883E+00 0.453E+02 0.200E+03 -.611E-02 -.419E+02 -.206E+03 -.166E+01 -.363E+01 0.435E+01 0.185E-03 -.217E-03 -.198E-03
-.164E+01 0.952E+00 0.527E+03 0.162E+01 -.107E+01 -.530E+03 -.827E-01 0.242E+00 0.284E+01 0.847E-05 0.665E-04 -.139E-03
-.353E+01 0.846E+01 0.415E+03 0.369E+01 -.853E+01 -.416E+03 -.173E+00 0.196E+00 0.116E+01 -.708E-04 -.232E-03 -.652E-04
-.674E+01 0.175E+02 0.309E+03 0.697E+01 -.174E+02 -.309E+03 -.332E+00 0.174E+00 0.205E+00 0.348E-04 -.276E-03 -.238E-03
0.186E+01 0.843E+01 0.416E+03 -.200E+01 -.853E+01 -.417E+03 0.109E-01 0.220E+00 0.103E+01 0.845E-04 -.116E-03 -.204E-04
-.135E+01 0.697E+01 0.306E+03 0.104E+01 -.706E+01 -.305E+03 0.441E+00 -.188E+00 -.437E+00 0.102E-03 -.352E-04 -.100E-03
-.867E+01 0.265E+01 0.121E+03 0.960E+01 -.456E+01 -.128E+03 -.102E+01 0.249E+01 0.621E+01 0.135E-04 -.257E-03 -.585E-04
-.804E+00 0.546E+01 0.521E+03 0.798E+00 -.551E+01 -.524E+03 0.695E-01 -.681E-01 0.249E+01 0.186E-05 -.144E-03 -.763E-05
0.966E+01 0.351E+02 0.179E+03 -.683E+01 -.330E+02 -.187E+03 -.242E+01 -.362E+01 0.614E+01 0.437E-04 -.209E-03 -.944E-04
-.113E+01 0.505E+01 0.522E+03 0.131E+01 -.507E+01 -.525E+03 -.163E+00 0.239E-01 0.252E+01 -.675E-04 -.203E-03 -.335E-04
-.986E+01 0.664E+01 0.291E+03 0.935E+01 -.688E+01 -.290E+03 0.545E+00 0.517E-02 -.117E+01 0.555E-05 -.230E-03 -.368E-04
0.560E+00 0.191E+01 0.517E+03 -.669E+00 -.161E+01 -.520E+03 0.516E-01 -.189E+00 0.252E+01 0.280E-04 -.188E-03 0.638E-04
0.186E+01 -.233E+01 0.296E+03 -.145E+01 0.264E+01 -.295E+03 -.551E+00 -.708E-01 -.234E-01 0.274E-04 -.236E-04 -.576E-04
-.122E+01 -.443E+01 0.520E+03 0.137E+01 0.440E+01 -.522E+03 -.168E+00 0.925E-01 0.276E+01 -.267E-04 0.956E-04 -.286E-04
-.843E+01 -.142E+02 0.312E+03 0.787E+01 0.137E+02 -.312E+03 0.215E+00 0.779E+00 -.123E+00 -.622E-04 0.290E-03 -.236E-03
-.115E+00 -.242E+01 0.528E+03 0.199E+00 0.264E+01 -.531E+03 -.325E-01 -.184E+00 0.281E+01 -.484E-04 0.181E-03 -.172E-03
0.549E+01 0.788E+01 0.319E+03 -.498E+01 -.791E+01 -.320E+03 -.463E+00 -.128E+00 0.840E+00 -.124E-03 -.271E-04 -.155E-03
0.167E+01 0.486E+01 0.525E+03 -.176E+01 -.475E+01 -.527E+03 0.722E-01 -.133E+00 0.225E+01 0.566E-04 -.915E-04 -.429E-04
0.119E+02 0.106E+02 0.293E+03 -.115E+02 -.104E+02 -.292E+03 -.355E+00 0.659E-03 -.358E+00 0.375E-04 -.212E-03 -.403E-04
0.404E+01 0.364E+02 -.389E+03 0.519E+01 -.601E+02 0.396E+03 -.110E+02 0.254E+02 -.791E+01 0.974E-04 0.212E-03 -.260E-03
0.500E+02 -.249E+02 -.286E+03 -.657E+02 0.244E+02 0.269E+03 0.146E+02 -.630E+00 0.174E+02 -.234E-04 -.136E-03 -.348E-03
-.423E+02 0.311E+02 -.301E+03 0.629E+02 -.322E+02 0.308E+03 -.215E+02 0.133E+01 -.683E+01 0.562E-04 -.310E-03 -.190E-03
0.341E+02 0.512E+02 -.258E+03 -.512E+02 -.571E+02 0.247E+03 0.177E+02 0.593E+01 0.109E+02 0.154E-03 -.543E-03 -.265E-04
-.662E+02 0.521E+01 -.549E+03 0.875E+02 0.334E+00 0.544E+03 -.106E+02 -.950E+01 0.151E+01 -.892E-04 -.243E-03 -.227E-03
-.609E+02 0.135E+03 -.281E+03 0.721E+02 -.143E+03 0.264E+03 -.652E+01 0.418E+01 0.188E+02 0.455E-03 -.119E-02 -.273E-04
-.316E+02 -.820E+02 -.441E+03 0.181E+02 0.883E+02 0.438E+03 0.154E+02 0.322E+01 -.855E+00 0.110E-02 0.499E-03 0.398E-03
-.560E+02 -.371E+02 -.271E+03 0.681E+02 0.607E+02 0.278E+03 -.120E+02 -.250E+02 -.680E+01 0.544E-03 -.778E-04 0.182E-04
-.108E+02 0.411E+02 -.234E+03 0.185E+02 -.583E+02 0.223E+03 -.657E+01 0.186E+02 0.105E+02 0.182E-03 0.587E-03 -.331E-03
0.149E+02 -.491E+02 -.331E+03 -.221E+02 0.533E+02 0.334E+03 0.536E+01 -.632E+01 -.389E+01 -.841E-05 0.571E-03 -.286E-03
-.432E+02 -.617E+02 -.261E+03 0.506E+02 0.768E+02 0.244E+03 -.774E+01 -.149E+02 0.181E+02 0.242E-03 0.253E-03 -.180E-03
-.268E+02 -.153E+02 -.259E+03 0.279E+02 0.213E+02 0.250E+03 -.480E+00 -.536E+01 0.850E+01 0.129E-03 0.117E-03 -.243E-03
0.525E+02 -.398E+02 -.249E+03 -.543E+02 0.381E+02 0.249E+03 0.161E+01 0.178E+01 -.191E+00 -.281E-03 0.531E-03 -.350E-03
-.323E+01 -.448E+02 -.298E+03 0.664E+01 0.415E+02 0.299E+03 -.420E+01 0.347E+01 -.554E+00 -.184E-03 0.264E-03 -.287E-03
-.518E+02 -.989E+02 -.280E+03 0.571E+02 0.115E+03 0.264E+03 -.543E+01 -.144E+02 0.163E+02 -.113E-04 0.639E-03 -.341E-03
-.252E+02 0.495E+02 -.262E+03 0.373E+02 -.630E+02 0.256E+03 -.127E+02 0.145E+02 0.455E+01 -.498E-04 -.209E-03 -.227E-03
0.498E+02 -.389E+01 -.315E+03 -.665E+02 0.236E+01 0.302E+03 0.172E+02 0.129E+01 0.137E+02 0.119E-03 -.296E-03 -.154E-03
-.292E+02 -.180E+02 -.279E+03 0.336E+02 0.312E+02 0.267E+03 -.348E+01 -.135E+02 0.123E+02 0.128E-04 -.971E-05 -.302E-03
-.396E+02 0.886E+02 -.281E+03 0.556E+02 -.101E+03 0.275E+03 -.173E+02 0.130E+02 0.595E+01 -.198E-03 -.237E-03 -.552E-04
0.620E+02 0.283E+02 -.216E+03 -.846E+02 -.263E+02 0.207E+03 0.232E+02 -.365E+01 0.811E+01 -.379E-03 -.602E-03 -.961E-04
-.507E+02 0.523E+02 -.292E+03 0.623E+02 -.533E+02 0.296E+03 -.120E+02 0.174E+01 -.509E+01 0.250E-04 -.623E-03 -.538E-04
0.424E-01 0.494E+02 -.112E+03 0.307E+01 -.631E+02 0.108E+03 -.229E+01 0.156E+02 0.361E+01 -.454E-03 -.154E-03 -.278E-03
-.308E+02 0.139E+02 -.176E+03 0.302E+02 -.270E+02 0.177E+03 0.422E+00 0.126E+02 -.331E+00 -.256E-03 0.281E-03 -.709E-03
0.466E+02 -.956E+02 -.895E+02 -.342E+02 0.104E+03 0.848E+02 -.201E+02 -.531E+01 0.303E+01 -.426E-03 0.201E-03 -.403E-03
-.142E+02 0.928E+02 -.258E+03 0.261E+02 -.105E+03 0.239E+03 -.101E+02 0.123E+02 0.191E+02 0.902E-04 -.144E-03 0.140E-03
0.860E+02 0.179E+02 -.373E+03 -.112E+03 -.149E+02 0.376E+03 0.279E+02 -.406E+01 -.466E+01 0.439E-03 -.186E-03 -.844E-04
0.590E+02 0.582E+02 -.248E+03 -.578E+02 -.784E+02 0.244E+03 -.908E+00 0.208E+02 0.457E+01 0.109E-03 0.307E-03 -.867E-04
0.558E+02 -.116E+03 -.241E+03 -.684E+02 0.125E+03 0.240E+03 0.128E+02 -.957E+01 0.517E+00 0.468E-04 0.344E-03 -.262E-03
-.271E+02 -.400E+02 -.205E+03 0.380E+02 0.518E+02 0.193E+03 -.111E+02 -.116E+02 0.122E+02 -.330E-03 0.127E-03 -.131E-03
-.399E+02 0.375E+02 -.554E+03 0.603E+02 -.579E+02 0.555E+03 -.607E+01 0.156E+02 -.831E+00 0.630E-04 0.706E-03 -.359E-03
0.288E+02 -.849E+01 -.286E+03 -.415E+02 0.571E+01 0.271E+03 0.115E+02 0.167E+01 0.162E+02 -.907E-05 -.129E-03 -.244E-03
0.402E+01 -.352E+02 -.292E+03 -.387E+01 0.461E+02 0.285E+03 -.197E+00 -.109E+02 0.857E+01 -.155E-03 0.375E-03 -.333E-03
-.159E+02 -.170E+02 -.263E+03 0.273E+02 0.215E+02 0.263E+03 -.119E+02 -.487E+01 -.476E+00 0.102E-03 -.221E-03 -.161E-03
0.761E+02 0.503E+02 -.292E+03 -.938E+02 -.552E+02 0.285E+03 0.188E+02 0.524E+01 0.756E+01 0.311E-04 -.318E-03 -.122E-03
0.157E+02 -.450E+02 -.305E+03 -.238E+02 0.641E+02 0.312E+03 0.821E+01 -.194E+02 -.655E+01 -.112E-03 -.259E-03 -.214E-03
-.968E+01 0.567E+01 -.211E+03 0.189E+02 0.570E+01 0.204E+03 -.950E+01 -.118E+02 0.575E+01 -.114E-03 -.138E-03 -.645E-04
-.123E+03 0.181E+03 -.667E+03 0.128E+03 -.207E+03 0.663E+03 -.549E+01 0.275E+02 0.359E+01 -.248E-03 -.221E-03 0.333E-03
0.624E+02 -.233E+02 -.409E+03 -.553E+02 0.203E+02 0.405E+03 -.190E+02 0.969E+01 0.623E+01 0.670E-04 -.142E-03 -.916E-04
-.319E+02 0.434E+02 -.434E+03 0.297E+02 -.410E+02 0.427E+03 0.297E+01 -.908E+01 0.857E+01 0.267E-03 -.874E-04 0.306E-03
-.188E+01 -.172E+02 -.408E+03 0.299E+01 0.145E+02 0.404E+03 -.122E+01 0.238E+01 0.270E+01 -.501E-05 0.245E-03 0.321E-04
0.214E+01 -.897E+01 -.413E+03 -.474E+00 0.991E+01 0.409E+03 -.723E+00 -.709E+00 0.196E+01 0.735E-04 0.168E-04 -.148E-03
0.650E+01 -.388E+02 -.409E+03 -.527E+01 0.379E+02 0.405E+03 -.128E+01 0.103E+01 0.187E+01 -.828E-04 0.283E-03 -.139E-03
0.771E+01 -.193E+00 -.350E+03 -.880E+01 0.342E+01 0.345E+03 -.561E-01 -.406E+01 0.541E+01 -.217E-04 0.813E-04 -.203E-03
0.642E+01 0.775E+01 -.410E+03 -.540E+01 -.816E+01 0.407E+03 -.105E+01 0.261E+00 0.867E+00 0.649E-05 -.170E-03 -.226E-03
-.214E+00 0.554E+01 -.368E+03 -.106E+01 -.712E+01 0.362E+03 0.160E+01 0.238E+01 0.708E+01 0.734E-04 -.960E-04 -.711E-04
0.325E+01 0.362E+02 -.401E+03 -.340E+01 -.365E+02 0.401E+03 -.719E+00 0.173E+00 -.130E+01 -.634E-05 -.217E-03 0.796E-04
0.172E+02 0.936E+01 -.341E+03 -.112E+02 -.130E+02 0.329E+03 -.799E+01 0.560E+01 0.128E+02 -.820E-04 -.231E-03 0.235E-03
-.172E+02 -.862E+02 -.232E+03 0.168E+02 0.806E+02 0.235E+03 0.270E+01 0.176E+01 -.234E+02 -.204E-03 0.215E-04 0.277E-04
-.187E+02 0.180E+01 -.333E+03 0.194E+02 0.172E+01 0.325E+03 -.113E+01 -.558E+01 0.802E+01 0.830E-04 0.287E-03 -.989E-04
0.616E+01 0.340E+02 -.390E+03 -.758E+01 -.373E+02 0.386E+03 0.145E+01 0.210E+01 0.178E+01 0.116E-03 -.188E-03 0.163E-03
0.300E+02 0.144E+02 -.249E+03 -.294E+02 -.121E+02 0.248E+03 -.174E+01 -.348E+01 -.382E+00 -.176E-04 0.202E-04 0.497E-04
0.281E+02 -.350E+02 -.407E+03 -.283E+02 0.345E+02 0.406E+03 -.180E+00 0.111E+01 0.164E+01 -.555E-04 0.155E-03 0.998E-04
0.138E+02 -.139E+02 -.321E+03 -.134E+02 0.159E+02 0.316E+03 0.861E-01 -.319E+01 0.394E+01 -.971E-04 0.308E-03 -.155E-03
-.298E+02 -.188E+02 -.401E+03 0.286E+02 0.200E+02 0.396E+03 0.310E+01 0.325E+00 0.380E+01 0.739E-04 0.103E-03 -.247E-03
0.604E+00 -.798E+01 -.368E+03 -.180E+01 0.385E+01 0.361E+03 0.128E+01 0.414E+01 0.835E+01 -.192E-04 -.118E-03 -.192E-03
0.411E+01 0.114E+02 -.394E+03 -.462E+01 -.112E+02 0.396E+03 0.816E+00 -.974E-01 -.414E+01 -.324E-04 -.177E-03 -.906E-04
0.101E+02 0.215E+02 -.392E+03 -.969E+01 -.217E+02 0.386E+03 -.727E+00 0.843E+00 0.711E+01 -.101E-03 -.494E-04 0.422E-04
-.219E+02 0.122E+02 -.326E+03 0.181E+02 -.135E+02 0.319E+03 0.505E+01 -.705E+00 0.748E+01 0.105E-04 -.112E-03 -.147E-03
0.125E+02 0.105E+02 -.369E+03 -.855E+01 -.143E+02 0.360E+03 -.541E+01 0.461E+01 0.113E+02 -.257E-04 -.150E-03 0.141E-03
0.250E+01 0.250E+01 -.335E+03 -.121E+01 0.296E+01 0.328E+03 -.327E+00 -.684E+01 0.803E+01 0.158E-03 0.997E-04 0.108E-03
0.531E+02 -.300E+02 -.317E+03 -.445E+02 0.290E+02 0.310E+03 -.223E+02 0.693E+01 0.624E+01 0.875E-05 0.235E-03 -.159E-03
-.435E+01 -.352E+00 -.260E+03 0.437E+01 0.335E+00 0.260E+03 -.485E-01 0.555E-02 -.168E+00 0.194E-03 0.178E-03 0.640E-04
0.131E+03 -.355E+02 -.587E+03 -.130E+03 0.346E+02 0.589E+03 0.333E+01 -.183E+01 -.801E+00 -.129E-03 -.397E-04 0.517E-05
0.321E+01 -.716E+02 -.525E+03 -.366E+01 0.684E+02 0.539E+03 0.150E-01 -.143E+01 -.143E+01 -.215E-03 -.670E-04 0.349E-03
-.102E+03 0.993E+01 -.646E+03 0.102E+03 -.108E+02 0.649E+03 -.524E+01 0.259E+01 -.323E+01 -.534E-05 0.275E-04 0.954E-04
0.433E+02 -.297E+02 -.662E+02 -.477E+02 0.326E+02 0.664E+02 0.454E+01 -.297E+01 -.123E+00 0.598E-04 0.226E-04 0.183E-04
0.988E+01 0.501E+02 -.765E+02 -.110E+02 -.551E+02 0.781E+02 0.110E+01 0.507E+01 -.166E+01 0.359E-04 0.431E-04 0.412E-04
-.210E+02 0.123E+01 -.296E+02 0.229E+02 -.137E+01 0.247E+02 -.195E+01 0.139E+00 0.505E+01 0.593E-04 0.695E-04 -.576E-05
0.398E+02 0.574E+02 -.151E+03 -.416E+02 -.624E+02 0.151E+03 0.113E+01 0.541E+01 -.752E+00 -.282E-04 -.231E-05 -.153E-04
0.574E+02 -.445E+02 -.118E+03 -.654E+02 0.516E+02 0.113E+03 0.484E+01 -.453E+01 0.368E+01 -.554E-04 0.706E-05 -.416E-05
0.349E+01 -.364E+02 -.187E+03 -.168E+01 0.392E+02 0.192E+03 -.296E+01 -.210E+01 -.481E+01 -.204E-04 -.212E-04 -.285E-04
-.122E+02 -.697E+02 -.113E+03 0.146E+02 0.811E+02 0.124E+03 -.633E+00 -.528E+01 -.344E+00 -.641E-04 -.751E-06 0.649E-04
0.402E+02 0.182E+02 -.114E+03 -.422E+02 -.193E+02 0.114E+03 0.323E+00 0.125E+01 -.185E+01 -.819E-04 -.249E-04 0.128E-04
-.367E+02 -.221E+02 -.877E+02 0.404E+02 0.243E+02 0.910E+02 -.372E+01 -.223E+01 -.333E+01 0.352E-04 0.387E-04 0.374E-05
-.234E+02 -.620E+02 -.167E+03 0.248E+02 0.696E+02 0.171E+03 -.118E+00 -.606E+01 -.223E+01 0.259E-04 -.230E-04 0.742E-05
0.219E+02 0.451E+02 -.177E+03 -.238E+02 -.476E+02 0.179E+03 0.365E+01 0.276E+01 -.233E+01 0.595E-06 0.344E-04 -.403E-04
-.691E+02 0.388E+02 -.139E+03 0.806E+02 -.465E+02 0.135E+03 -.608E+01 0.485E+01 0.274E+01 0.658E-06 0.279E-04 0.370E-04
-----------------------------------------------------------------------------------------------
0.859E+02 -.308E+02 -.452E+03 0.384E-12 0.639E-13 0.460E-11 -.860E+02 0.309E+02 0.453E+03 0.772E-03 0.189E-03 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 1.120501 -0.585971 -0.529043
-2.39143 18.28492 10.79530 0.148269 -0.333132 2.449852
8.90215 15.88120 8.06106 0.049194 0.052814 -0.050079
0.13751 17.08306 8.06106 -0.131240 0.115016 -0.139094
-0.53805 18.88584 9.42818 0.276922 -0.516251 -0.048112
-1.04031 14.67935 10.79530 0.050138 -0.314917 -1.045120
-1.71587 16.48213 6.69394 0.055288 -0.058629 -0.058066
7.72433 13.47749 10.79530 0.253593 -0.525030 0.810231
6.54652 11.07378 8.06106 -0.031406 0.230894 -0.198002
10.25328 12.27563 8.06106 0.022626 -0.058844 -0.101081
9.57771 14.07842 9.42818 -0.164776 -0.286522 0.298148
9.07546 9.87192 10.79530 -1.346011 -0.551103 -0.272671
8.39990 11.67470 6.69394 0.018176 -0.153260 0.129436
5.36870 8.67006 10.79530 0.161979 0.069212 1.381468
4.19088 6.26635 8.06106 -0.086469 -0.152187 -0.149311
7.89764 7.46821 8.06106 0.002082 -0.101556 0.019694
7.22208 9.27099 9.42818 0.478012 0.479396 0.098846
6.71982 5.06449 10.79530 -0.763318 0.269864 1.104302
6.04426 6.86728 6.69394 0.006211 -0.003651 0.005422
3.01306 3.86264 10.79530 0.235940 0.193696 0.378074
1.83524 1.45892 8.06106 -0.051129 -0.143923 0.043821
5.54200 2.66078 8.06106 -0.019410 0.047012 -0.017331
4.86644 4.46357 9.42818 0.149977 0.033928 -0.114763
3.68862 2.05985 6.69394 0.003347 -0.058959 -0.027604
3.84427 18.28492 8.06106 0.123866 0.022715 -0.021743
6.21756 0.85800 9.42818 -0.158764 0.240650 0.139689
10.59988 0.25707 8.06106 0.066186 -0.034781 -0.127080
6.37321 17.08306 10.79530 0.860253 0.088692 -0.576978
5.69765 18.88584 6.69394 0.041797 -0.022432 0.002329
2.66645 15.88120 10.79530 0.376517 0.427961 1.912393
1.99089 17.68399 6.69394 -0.022027 -0.067336 -0.029039
1.48863 13.47749 8.06106 0.033049 -0.128662 -0.040861
0.81307 15.28027 9.42818 -0.128203 -0.059996 -0.076233
5.19539 14.67935 8.06106 0.013359 -0.027444 0.001697
4.51983 16.48213 9.42818 -0.047766 0.179793 0.001929
4.01758 12.27563 10.79530 -0.857133 -0.122516 2.180068
3.34201 14.07842 6.69394 -0.017855 0.015672 -0.055394
0.31082 11.07378 10.79530 -0.102051 0.407507 1.697039
-0.36475 12.87656 6.69394 -0.019719 0.086073 -0.074058
-0.86700 8.67006 8.06106 -0.000623 -0.045846 0.047055
-1.54256 10.47285 9.42818 0.257916 0.219552 0.110961
2.83976 9.87192 8.06106 -0.041078 0.082779 0.098000
2.16420 11.67470 9.42818 0.206136 -0.252440 -0.007418
1.66194 7.46821 10.79530 -1.030004 -1.469736 -0.461669
0.98638 9.27099 6.69394 -0.017777 -0.049988 -0.082779
10.42658 6.26635 10.79530 -0.777993 -0.185105 -1.578642
9.75102 8.06914 6.69394 -0.105566 0.127678 -0.135100
9.24876 3.86264 8.06106 -0.013888 0.125688 -0.077998
8.57320 5.66542 9.42818 -0.101046 0.240686 0.493721
0.48412 5.06449 8.06106 -0.128657 0.116881 -0.137675
-0.19144 6.86728 9.42818 0.127409 -0.280009 0.324440
11.77770 2.66078 10.79530 -0.091048 0.581178 -0.987079
11.10214 4.46357 6.69394 0.064278 -0.118300 -0.044958
8.07094 1.45892 10.79530 0.410515 -1.459182 -1.247077
7.39538 3.26171 6.69394 0.019948 0.003482 -0.030739
9.92432 2.05985 9.42818 0.037562 -0.230089 0.035221
-0.01814 0.85800 6.69394 -0.056877 0.104574 -0.094396
8.22659 17.68399 9.42818 -0.138408 0.236088 0.321273
7.04877 15.28027 6.69394 -0.017697 0.066025 -0.061055
5.87095 12.87656 9.42818 -0.346473 0.229463 0.132744
4.69314 10.47285 6.69394 0.052529 0.037403 -0.090401
3.51532 8.06914 9.42818 0.047871 -0.162728 -0.075836
2.33750 5.66542 6.69394 -0.009630 -0.023298 0.042863
1.15968 3.26171 9.42818 0.034029 0.213061 0.045671
6.68287 16.28393 12.38544 -1.732877 1.737408 -1.097645
7.62355 18.92795 12.22219 -1.044988 -1.070162 0.942799
8.86910 2.01124 12.13961 -0.930338 0.229076 0.729427
9.93502 4.56801 12.16211 0.593913 -0.043846 0.204251
11.28506 2.36525 12.91587 10.731434 -3.962503 -3.306614
8.12970 6.86969 12.21175 4.708526 -4.164009 1.577416
9.12041 9.11657 12.55805 1.892569 9.490565 -3.246354
10.67733 7.24113 12.12923 0.086971 -1.329850 0.486691
7.41044 11.69471 12.12426 1.127703 1.331542 -0.519149
8.37742 14.19659 12.28528 -1.850781 -2.138974 -0.638895
9.89730 12.01172 12.21628 -0.359785 0.214991 0.426550
9.21532 16.88661 12.14126 0.560361 0.707223 -0.017562
3.06433 13.19638 12.08400 -0.214358 0.084448 -0.330851
3.86295 15.71641 12.12343 -0.794811 0.163460 0.205212
5.49655 13.61480 12.19632 -0.110829 1.466509 0.709307
2.15532 18.08887 12.06706 -0.597258 0.998951 -1.206750
6.30318 1.32679 12.19474 0.580685 -0.238864 1.136988
4.79562 18.45983 12.15964 0.849844 -0.312882 0.235849
4.40091 3.62531 12.12869 -1.293016 0.425109 0.470093
5.57606 6.10979 12.11157 0.522741 -1.676693 -0.857653
7.05058 4.04066 12.14739 -0.419937 0.804578 -0.668594
3.82088 8.46677 12.08253 0.815535 1.886799 -0.318478
4.64956 11.10026 12.03094 -0.224489 -0.577983 -0.017894
7.18874 8.47741 11.77719 -7.758516 2.776413 -1.713850
0.05496 5.26123 12.21346 1.799427 -0.140254 0.553627
0.93330 7.80433 12.48612 1.626335 -1.026053 -0.886469
-0.60316 10.07911 12.13091 0.308684 0.606204 0.107428
0.28030 12.45540 12.08447 0.192443 -0.137260 -0.539803
1.79764 10.44569 12.15569 -0.205627 0.252995 0.421872
-1.61995 14.92665 12.91863 14.338780 -4.813419 0.192373
-0.47596 17.33081 12.21134 -1.154398 -1.101765 0.774050
1.16071 15.25707 12.16378 -0.040848 -0.033025 0.983177
0.80911 0.35626 12.06816 -0.467814 -0.305635 -0.531726
1.91191 2.95255 12.15620 1.149475 0.339746 0.839812
3.48888 0.81657 12.09144 0.103801 -0.264310 1.162500
2.63626 5.62431 12.08919 -0.302787 -0.449680 -0.761584
4.82804 8.16027 14.27418 0.188806 1.747371 0.276343
10.05984 3.03137 13.36487 -11.902017 6.666910 2.265463
9.29234 7.77258 13.34153 0.813370 -6.693683 1.616439
8.58517 12.57988 13.31897 -0.101925 -0.380338 -0.859653
7.82022 17.46513 13.31723 0.946682 0.233158 -1.220483
4.16404 14.21387 13.30539 -0.050211 0.175789 -1.746953
5.02269 16.91112 12.94355 -1.146497 -0.832632 0.558457
3.39985 19.02811 13.29060 -0.038373 -0.148783 -2.077740
7.31558 2.49863 12.97194 0.328421 0.793460 1.473729
5.64810 4.60278 13.34699 -0.870251 -0.080628 -1.323087
6.67215 7.15316 12.91268 -1.963597 1.978690 1.119588
4.17573 9.77826 13.55258 2.293457 -3.830504 -20.326975
5.91710 12.14061 12.88913 -0.372477 -2.057859 0.558584
1.24318 6.13807 13.33245 0.027928 -1.237887 -1.560894
2.21702 8.92403 12.86768 -1.147558 -1.135156 -1.686425
0.50006 11.02012 13.35979 -0.377844 0.608117 -0.052762
1.45165 13.65833 12.84849 0.482572 -1.183441 -1.032585
-0.23711 15.87621 13.33707 1.912844 1.499377 -1.148834
0.62943 18.40392 12.93525 0.088287 0.003941 1.149636
2.02151 1.39651 13.32590 0.303552 0.182898 -2.152222
2.96038 4.09796 13.12811 -0.352667 0.656566 1.692015
11.75933 0.77694 12.90451 1.298876 -2.040570 -0.039448
11.10407 5.57705 12.98747 -1.501988 0.774838 2.223519
10.33824 10.54844 12.92652 0.962506 -1.370981 0.582876
9.47214 15.31899 12.90658 -13.695158 5.867823 -0.511553
6.60191 9.21669 22.53116 -0.035364 -0.012298 -0.043733
2.66402 9.53162 16.09527 4.173191 -2.705487 0.743866
4.15790 9.34941 15.15406 -0.432786 -4.614903 11.759226
4.89327 9.03146 16.48470 -4.988824 1.747031 -0.404439
5.67990 9.81897 22.55381 0.123323 -0.077052 0.002846
6.37833 8.19189 22.86588 0.031427 0.124223 -0.037140
6.99684 9.18884 21.50311 -0.043450 0.003397 0.133612
2.43567 8.46090 16.23431 -0.586700 0.444327 -0.097847
2.02929 10.11409 15.60529 -3.248230 2.511704 -2.019549
3.17305 9.92021 16.96089 -1.144845 0.701844 0.721113
4.28101 10.33825 14.59812 1.772218 6.089514 11.148366
2.99098 8.83960 14.35560 -1.662355 0.210606 -1.704361
7.35027 9.66655 23.19975 -0.066371 -0.041080 -0.059376
4.92774 9.99826 16.87052 1.315238 1.502034 1.846262
4.08349 8.42868 17.00113 1.786862 0.261494 0.008585
5.63513 8.48507 16.19825 5.412721 -2.832287 -0.715919
-----------------------------------------------------------------------------------
total drift: -0.156748 0.101582 0.083749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -740.7484458401 eV
energy without entropy= -740.7869292783 energy(sigma->0) = -740.76127365
d Force = 0.4376257E+02[-0.356E+02, 0.123E+03] d Energy = 0.7047298E+01 0.367E+02
d Force = 0.1352108E+04[ 0.129E+04, 0.141E+04] d Ewald = 0.1243925E+04 0.108E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -7.047298 1 .order -43.762570 -123.133564 35.608423
(g-gl).g = 0.123E+03 g.g = 0.123E+03 gl.gl = 0.000E+00
g(Force) = 0.123E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.43467 (harmonic = 0.77568) maximal distance =0.40393139
next E = -757.447219 (d E = -23.74607)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.3446883E+02 (-0.5029379E+03)
number of electron 577.9999736 magnetization
augmentation part 7.6032425 magnetization
free energy = -0.706279606016E+03 energy without entropy= -0.706281678282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.5081462E+02 (-0.5883109E+02)
number of electron 577.9999742 magnetization
augmentation part 8.9997097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
0.6001
free energy = -0.757094221272E+03 energy without entropy= -0.757048489010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.4174605E+01 (-0.4085858E+01)
number of electron 577.9999744 magnetization
augmentation part 8.7789210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
0.5973 0.5973
free energy = -0.752919616136E+03 energy without entropy= -0.752996155500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1425554E+01 (-0.1548642E+01)
number of electron 577.9999743 magnetization
augmentation part 8.2751290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
0.9055 0.9055 0.4249
free energy = -0.751494061703E+03 energy without entropy= -0.751457291446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1090586E+01 (-0.9393268E+00)
number of electron 577.9999739 magnetization
augmentation part 8.1196038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
1.0047 1.0047 0.6987 0.3258
free energy = -0.750403476073E+03 energy without entropy= -0.750455255130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.7565380E-01 (-0.3977545E+00)
number of electron 577.9999742 magnetization
augmentation part 7.9077744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
1.0970 1.0970 0.9073 0.9073 0.3028
free energy = -0.750327822276E+03 energy without entropy= -0.750310674062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.2670320E-01 (-0.4742223E-01)
number of electron 577.9999742 magnetization
augmentation part 7.8849510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9180
1.5932 1.1429 0.9202 0.9202 0.6199 0.3115
free energy = -0.750354525474E+03 energy without entropy= -0.750329002801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.1999701E-01 (-0.3493629E-01)
number of electron 577.9999743 magnetization
augmentation part 7.8757082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
1.9414 1.2986 0.8661 0.8661 0.7752 0.3088 0.4330
free energy = -0.750334528459E+03 energy without entropy= -0.750312902884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2662778E-01 (-0.1149686E-01)
number of electron 577.9999742 magnetization
augmentation part 7.8745493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.1828 1.2621 0.8846 0.8846 0.8404 0.8404 0.3110 0.3824
free energy = -0.750307900675E+03 energy without entropy= -0.750295169764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1684995E-03 (-0.3673601E-02)
number of electron 577.9999742 magnetization
augmentation part 7.8941757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.3193 1.2032 1.0251 1.0251 0.8163 0.8163 0.7207 0.3096 0.3880
free energy = -0.750307732176E+03 energy without entropy= -0.750291517099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.5340988E-02 (-0.4264034E-02)
number of electron 577.9999742 magnetization
augmentation part 7.8945469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
2.3942 1.2875 1.0345 1.0345 0.7952 0.7952 0.7952 0.3098 0.4941 0.3889
free energy = -0.750302391188E+03 energy without entropy= -0.750288613790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.7068619E-04 (-0.2177843E-02)
number of electron 577.9999742 magnetization
augmentation part 7.8809480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.5300 1.3570 0.8878 0.8878 0.9984 0.8313 0.8313 0.7607 0.3096 0.3829
0.3829
free energy = -0.750302461875E+03 energy without entropy= -0.750291204210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.2150853E-03 (-0.3707602E-03)
number of electron 577.9999742 magnetization
augmentation part 7.8767120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
2.6379 1.7319 0.9840 0.9840 1.1503 0.8504 0.8504 0.6746 0.6746 0.3098
0.3921 0.3625
free energy = -0.750302676960E+03 energy without entropy= -0.750290673675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.1364738E-03 (-0.2010546E-03)
number of electron 577.9999742 magnetization
augmentation part 7.8768366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
2.6684 1.8381 1.3715 0.9831 0.9831 0.8621 0.8621 0.7349 0.7349 0.5712
0.3097 0.3983 0.3703
free energy = -0.750302540486E+03 energy without entropy= -0.750290893917E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.5796147E-04 (-0.1294838E-03)
number of electron 577.9999742 magnetization
augmentation part 7.8742209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
2.7145 2.1446 0.9782 0.9782 1.1985 0.8165 0.8165 0.9123 0.9123 0.5310
0.5310 0.3098 0.3827 0.3927
free energy = -0.750302598448E+03 energy without entropy= -0.750291115005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.5771900E-04 (-0.4110614E-04)
number of electron 577.9999742 magnetization
augmentation part 7.8761322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.7470 2.2153 1.0189 1.0189 1.1925 1.0488 0.8257 0.8257 0.8362 0.5995
0.5995 0.5418 0.3097 0.3963 0.3756
free energy = -0.750302656167E+03 energy without entropy= -0.750291047601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.7530893E-04 (-0.1664561E-04)
number of electron 577.9999742 magnetization
augmentation part 7.8783081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.7305 2.3052 1.2853 1.2853 0.9645 0.9645 0.8148 0.8148 0.7980 0.7980
0.7559 0.5938 0.5938 0.3098 0.3948 0.3753
free energy = -0.750302731476E+03 energy without entropy= -0.750291093928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.8632147E-04 (-0.8779986E-05)
number of electron 577.9999742 magnetization
augmentation part 7.8794493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
2.8308 2.3967 1.3900 1.3900 0.9582 0.9582 0.9332 0.9332 0.7650 0.7650
0.7796 0.6049 0.6049 0.3097 0.5245 0.3750 0.3945
free energy = -0.750302817797E+03 energy without entropy= -0.750291209118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.7768010E-04 (-0.7304457E-05)
number of electron 577.9999742 magnetization
augmentation part 7.8798140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
2.6620 2.5572 1.7037 1.2700 1.0393 1.0393 0.8836 0.8836 0.8032 0.8032
0.7065 0.7065 0.7215 0.6974 0.5441 0.3097 0.3948 0.3749
free energy = -0.750302895477E+03 energy without entropy= -0.750291288873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.5598940E-04 (-0.8096265E-06)
number of electron 577.9999742 magnetization
augmentation part 7.8796802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
2.9951 2.6841 1.8862 1.2582 1.1177 1.1177 0.8877 0.8877 0.8099 0.8099
0.7491 0.7376 0.7376 0.6675 0.6675 0.3097 0.5420 0.3948 0.3749
free energy = -0.750302951466E+03 energy without entropy= -0.750291342456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.7619715E-04 (-0.1345514E-05)
number of electron 577.9999742 magnetization
augmentation part 7.8796708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
2.8049 2.8049 1.9609 1.2519 1.1186 1.1186 0.9035 0.9035 0.8767 0.8767
0.7614 0.7614 0.6822 0.6822 0.7140 0.7140 0.3097 0.5451 0.3749 0.3948
free energy = -0.750303027664E+03 energy without entropy= -0.750291413612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2917582E-04 (-0.5690635E-06)
number of electron 577.9999742 magnetization
augmentation part 7.8796645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
3.2846 2.5679 2.0561 1.1484 1.1484 1.3022 0.9097 0.9097 1.1180 1.1180
0.8014 0.8014 0.6783 0.6783 0.7263 0.7263 0.7187 0.3097 0.5525 0.3948
0.3749
free energy = -0.750303056839E+03 energy without entropy= -0.750291446031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 23) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.5903136E-04 (-0.6373258E-06)
number of electron 577.9999742 magnetization
augmentation part 7.8796499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
3.5839 2.6365 2.3786 1.6832 1.1740 1.1740 1.1688 0.9148 0.9148 0.8988
0.8988 0.8032 0.8032 0.8256 0.8256 0.6709 0.6709 0.3097 0.6249 0.5553
0.3749 0.3948
free energy = -0.750303115871E+03 energy without entropy= -0.750291506490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 24) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.3408984E-04 (-0.2813811E-06)
number of electron 577.9999742 magnetization
augmentation part 7.8796453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
4.1509 2.5638 2.5638 1.8216 1.2935 1.2935 1.1163 1.1163 0.9124 0.9124
1.1697 0.8047 0.8047 0.8314 0.6769 0.6769 0.7446 0.7446 0.3097 0.6634
0.5536 0.3948 0.3749
free energy = -0.750303149961E+03 energy without entropy= -0.750291542029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 25) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2318991E-04 (-0.2227960E-06)
number of electron 577.9999742 magnetization
augmentation part 7.8796413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
4.7756 2.8692 2.5088 1.6071 1.6071 1.1898 1.1898 1.2212 1.2212 0.9138
0.9138 0.9019 0.9019 0.8015 0.8015 0.6704 0.6704 0.7695 0.7695 0.3097
0.6593 0.5539 0.3749 0.3948
free energy = -0.750303173151E+03 energy without entropy= -0.750291558085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 26) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1290791E-04 (-0.1041874E-06)
number of electron 577.9999742 magnetization
augmentation part 7.8796182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
5.1608 2.7997 2.2734 2.0059 1.2325 1.2325 1.2696 1.2696 0.9124 0.9124
1.0788 1.0788 1.2072 0.8002 0.8002 0.6743 0.6743 0.8126 0.7431 0.7431
0.3097 0.6557 0.5536 0.3749 0.3948
free energy = -0.750303186058E+03 energy without entropy= -0.750291572456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 27) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3703859E-05 (-0.3013564E-07)
number of electron 577.9999742 magnetization
augmentation part 7.8796182 magnetization
free energy = -0.750303189762E+03 energy without entropy= -0.750291574636E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7824 2 -92.8790 3 -91.1332 4 -91.0754 5 -91.2598
6 -92.9749 7 -91.3530 8 -92.8386 9 -91.0841 10 -91.0907
11 -91.3066 12 -92.7903 13 -91.3980 14 -93.0788 15 -91.0904
16 -91.1107 17 -91.3572 18 -92.6028 19 -91.3385 20 -93.0566
21 -91.1515 22 -91.0695 23 -91.2130 24 -91.3589 25 -91.1077
26 -91.4637 27 -91.0520 28 -92.7653 29 -91.3696 30 -93.0871
31 -91.3137 32 -91.1190 33 -91.5887 34 -91.1151 35 -91.3746
36 -92.9025 37 -91.3185 38 -92.7779 39 -91.3248 40 -91.1173
41 -91.3796 42 -91.0907 43 -91.2290 44 -92.8436 45 -91.3529
46 -92.7193 47 -91.3619 48 -91.1213 49 -91.3844 50 -91.0817
51 -91.2349 52 -92.9569 53 -91.3530 54 -92.8961 55 -91.3486
56 -91.2758 57 -91.3367 58 -91.4052 59 -91.3455 60 -91.4217
61 -91.3032 62 -91.5590 63 -91.3475 64 -91.4925 65 -79.4541
66 -77.1014 67 -79.0713 68 -77.6692 69 -79.9312 70 -76.9541
71 -79.5339 72 -78.8115 73 -77.7780 74 -79.0398 75 -77.2198
76 -77.7034 77 -78.3117 78 -78.4690 79 -77.4272 80 -78.3156
81 -77.8551 82 -77.4654 83 -78.0330 84 -78.1314 85 -78.7984
86 -78.4821 87 -79.3967 88 -78.9725 89 -76.9499 90 -79.5723
91 -78.0613 92 -78.1959 93 -77.9330 94 -79.9752 95 -77.1520
96 -78.1000 97 -78.5467 98 -78.1743 99 -78.6802 100 -78.0261
101 -78.1844 102 -83.0501 103 -82.7677 104 -82.7134 105 -82.7734
106 -82.7800 107 -83.0808 108 -82.7006 109 -83.0916 110 -82.9748
111 -82.8281 112 -83.8540 113 -82.3994 114 -82.7841 115 -82.7653
116 -82.7437 117 -82.9409 118 -82.9155 119 -82.7586 120 -83.1021
121 -82.9433 122 -82.9124 123 -82.6754 124 -82.9590 125 -83.0683
126 -55.5016 127 -57.3310 128 -59.4379 129 -56.6248 130 -39.0606
131 -39.0485 132 -39.0764 133 -40.7351 134 -40.8761 135 -40.7096
136 -42.9449 137 -41.0902 138 -39.0436 139 -40.4995 140 -40.3549
141 -40.2493
E-fermi : -2.1691 XC(G=0): -3.2217 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1589 2.00000
2 -24.1326 2.00000
3 -23.7958 2.00000
4 -23.7074 2.00000
5 -23.7036 2.00000
6 -23.2306 2.00000
7 -23.1417 2.00000
8 -23.0651 2.00000
9 -22.8245 2.00000
10 -22.7970 2.00000
11 -22.7717 2.00000
12 -22.7148 2.00000
13 -22.5687 2.00000
14 -22.3345 2.00000
15 -22.1864 2.00000
16 -21.9629 2.00000
17 -21.9181 2.00000
18 -21.8441 2.00000
19 -21.6180 2.00000
20 -21.4750 2.00000
21 -21.3103 2.00000
22 -21.2545 2.00000
23 -21.1342 2.00000
24 -21.0361 2.00000
25 -21.0146 2.00000
26 -20.9445 2.00000
27 -20.9133 2.00000
28 -20.8871 2.00000
29 -20.8728 2.00000
30 -20.6748 2.00000
31 -20.4994 2.00000
32 -20.3643 2.00000
33 -20.1463 2.00000
34 -20.1137 2.00000
35 -20.0822 2.00000
36 -20.0229 2.00000
37 -19.9505 2.00000
38 -18.8167 2.00000
39 -15.4022 2.00000
40 -14.7233 2.00000
41 -14.4498 2.00000
42 -13.2771 2.00000
43 -13.0163 2.00000
44 -12.9891 2.00000
45 -12.5913 2.00000
46 -12.5574 2.00000
47 -12.5072 2.00000
48 -12.4071 2.00000
49 -12.3617 2.00000
50 -12.2995 2.00000
51 -12.2145 2.00000
52 -12.1295 2.00000
53 -12.0687 2.00000
54 -11.9952 2.00000
55 -11.8943 2.00000
56 -11.7641 2.00000
57 -11.7179 2.00000
58 -11.6716 2.00000
59 -11.5192 2.00000
60 -11.4613 2.00000
61 -11.4491 2.00000
62 -11.4045 2.00000
63 -11.3728 2.00000
64 -11.3324 2.00000
65 -11.2391 2.00000
66 -11.2070 2.00000
67 -11.1611 2.00000
68 -11.1196 2.00000
69 -11.1097 2.00000
70 -11.0172 2.00000
71 -11.0005 2.00000
72 -10.9667 2.00000
73 -10.8656 2.00000
74 -10.6422 2.00000
75 -10.5050 2.00000
76 -10.4097 2.00000
77 -10.3184 2.00000
78 -10.2629 2.00000
79 -10.1865 2.00000
80 -10.1557 2.00000
81 -10.1192 2.00000
82 -10.0989 2.00000
83 -9.9799 2.00000
84 -9.9470 2.00000
85 -9.8981 2.00000
86 -9.8815 2.00000
87 -9.8376 2.00000
88 -9.7640 2.00000
89 -9.7496 2.00000
90 -9.6835 2.00000
91 -9.6489 2.00000
92 -9.6347 2.00000
93 -9.5889 2.00000
94 -9.5260 2.00000
95 -9.4738 2.00000
96 -9.4337 2.00000
97 -9.4180 2.00000
98 -9.4030 2.00000
99 -9.3318 2.00000
100 -9.2976 2.00000
101 -9.2518 2.00000
102 -9.2116 2.00000
103 -9.2051 2.00000
104 -9.1144 2.00000
105 -9.0884 2.00000
106 -9.0460 2.00000
107 -8.9874 2.00000
108 -8.9479 2.00000
109 -8.8701 2.00000
110 -8.8387 2.00000
111 -8.8165 2.00000
112 -8.7455 2.00000
113 -8.7153 2.00000
114 -8.6780 2.00000
115 -8.6689 2.00000
116 -8.6010 2.00000
117 -8.5780 2.00000
118 -8.5517 2.00000
119 -8.5441 2.00000
120 -8.4533 2.00000
121 -8.4056 2.00000
122 -8.3787 2.00000
123 -8.3207 2.00000
124 -8.2783 2.00000
125 -8.2259 2.00000
126 -8.1681 2.00000
127 -8.0982 2.00000
128 -8.0651 2.00000
129 -8.0080 2.00000
130 -7.9673 2.00000
131 -7.9665 2.00000
132 -7.9149 2.00000
133 -7.8597 2.00000
134 -7.8243 2.00000
135 -7.7737 2.00000
136 -7.7355 2.00000
137 -7.7112 2.00000
138 -7.6887 2.00000
139 -7.6775 2.00000
140 -7.6234 2.00000
141 -7.6063 2.00000
142 -7.5559 2.00000
143 -7.5473 2.00000
144 -7.4892 2.00000
145 -7.4592 2.00000
146 -7.4471 2.00000
147 -7.3597 2.00000
148 -7.3430 2.00000
149 -7.3264 2.00000
150 -7.2497 2.00000
151 -7.2224 2.00000
152 -7.2088 2.00000
153 -7.1850 2.00000
154 -7.1284 2.00000
155 -7.1120 2.00000
156 -7.0570 2.00000
157 -7.0509 2.00000
158 -7.0422 2.00000
159 -6.9865 2.00000
160 -6.9629 2.00000
161 -6.9092 2.00000
162 -6.8889 2.00000
163 -6.8705 2.00000
164 -6.8559 2.00000
165 -6.8457 2.00000
166 -6.8401 2.00000
167 -6.8348 2.00000
168 -6.7706 2.00000
169 -6.7618 2.00000
170 -6.7237 2.00000
171 -6.6967 2.00000
172 -6.6256 2.00000
173 -6.5960 2.00000
174 -6.5130 2.00000
175 -6.4668 2.00000
176 -6.4511 2.00000
177 -6.4001 2.00000
178 -6.3375 2.00000
179 -6.3136 2.00000
180 -6.2965 2.00000
181 -6.2707 2.00000
182 -6.2384 2.00000
183 -6.2125 2.00000
184 -6.1922 2.00000
185 -6.1810 2.00000
186 -6.1098 2.00000
187 -6.0689 2.00000
188 -6.0301 2.00000
189 -6.0135 2.00000
190 -5.9804 2.00000
191 -5.9610 2.00000
192 -5.9301 2.00000
193 -5.9021 2.00000
194 -5.8819 2.00000
195 -5.8114 2.00000
196 -5.7943 2.00000
197 -5.7539 2.00000
198 -5.7367 2.00000
199 -5.7136 2.00000
200 -5.6799 2.00000
201 -5.6230 2.00000
202 -5.5645 2.00000
203 -5.5128 2.00000
204 -5.4872 2.00000
205 -5.4260 2.00000
206 -5.3845 2.00000
207 -5.3489 2.00000
208 -5.2859 2.00000
209 -5.2439 2.00000
210 -5.1846 2.00000
211 -5.1667 2.00000
212 -5.1495 2.00000
213 -5.0739 2.00000
214 -5.0563 2.00000
215 -4.9971 2.00000
216 -4.9702 2.00000
217 -4.9484 2.00000
218 -4.8723 2.00000
219 -4.8387 2.00000
220 -4.7903 2.00000
221 -4.7578 2.00000
222 -4.7068 2.00000
223 -4.6303 2.00000
224 -4.6169 2.00000
225 -4.5637 2.00000
226 -4.5202 2.00000
227 -4.5056 2.00000
228 -4.4733 2.00000
229 -4.4467 2.00000
230 -4.4330 2.00000
231 -4.4246 2.00000
232 -4.4194 2.00000
233 -4.3686 2.00000
234 -4.3287 2.00000
235 -4.3224 2.00000
236 -4.2992 2.00000
237 -4.2719 2.00000
238 -4.2562 2.00000
239 -4.2080 2.00000
240 -4.1824 2.00000
241 -4.1487 2.00000
242 -4.1334 2.00000
243 -4.1236 2.00000
244 -4.0873 2.00000
245 -4.0402 2.00000
246 -4.0241 2.00000
247 -3.9953 2.00000
248 -3.9550 2.00000
249 -3.9466 2.00000
250 -3.8747 2.00000
251 -3.8677 2.00000
252 -3.7648 2.00000
253 -3.7554 2.00000
254 -3.7408 2.00000
255 -3.7225 2.00000
256 -3.5541 2.00000
257 -3.4890 2.00000
258 -3.3732 2.00000
259 -3.2454 2.00000
260 -3.2272 2.00000
261 -3.1930 2.00000
262 -3.1635 2.00000
263 -3.1419 2.00000
264 -3.1101 2.00000
265 -3.0870 2.00000
266 -3.0583 2.00000
267 -3.0248 2.00000
268 -2.9868 2.00000
269 -2.9566 2.00000
270 -2.9360 2.00000
271 -2.9022 2.00000
272 -2.7594 2.00024
273 -2.6897 2.00144
274 -2.6728 2.00213
275 -2.6547 2.00317
276 -2.6439 2.00399
277 -2.6225 2.00615
278 -2.5963 2.01004
279 -2.5794 2.01347
280 -2.5391 2.02514
281 -2.4940 2.04384
282 -2.4684 2.05559
283 -2.4346 2.06808
284 -2.3957 2.06801
285 -2.3434 2.01229
286 -2.3395 2.00449
287 -2.1944 1.21225
288 -2.1561 0.89059
289 -2.1249 0.63653
290 -2.1225 0.61745
291 -2.0822 0.33613
292 -2.0625 0.22478
293 -1.9850 -0.02946
294 -1.9724 -0.04666
295 -1.9496 -0.06498
296 -1.8970 -0.06624
297 -1.8300 -0.03750
298 -1.7475 -0.01111
299 -1.6381 -0.00113
300 -1.5879 -0.00031
301 -1.5299 -0.00006
302 -1.4753 -0.00001
303 -1.4216 -0.00000
304 -1.3701 -0.00000
305 -1.3100 -0.00000
306 -1.2873 -0.00000
307 -1.2385 -0.00000
308 -1.2341 -0.00000
309 -1.1483 -0.00000
310 -1.0764 -0.00000
311 -0.9427 -0.00000
312 -0.8963 -0.00000
313 -0.8639 -0.00000
314 -0.8096 -0.00000
315 -0.7552 -0.00000
316 -0.6087 -0.00000
317 -0.5796 -0.00000
318 -0.5359 -0.00000
319 -0.5206 -0.00000
320 -0.4637 -0.00000
321 -0.4306 -0.00000
322 -0.3345 -0.00000
323 -0.3163 -0.00000
324 -0.2613 -0.00000
325 -0.2200 -0.00000
326 -0.1659 -0.00000
327 -0.1521 -0.00000
328 -0.0875 -0.00000
329 -0.0601 -0.00000
330 -0.0336 -0.00000
331 0.0024 -0.00000
332 0.0106 -0.00000
333 0.0486 -0.00000
334 0.0676 -0.00000
335 0.1034 -0.00000
336 0.1378 -0.00000
337 0.2084 -0.00000
338 0.2232 -0.00000
339 0.2425 -0.00000
340 0.2702 -0.00000
341 0.3210 -0.00000
342 0.3525 -0.00000
343 0.3741 -0.00000
344 0.4327 -0.00000
345 0.4915 -0.00000
346 0.5253 -0.00000
347 0.5366 -0.00000
348 0.5668 -0.00000
349 0.6696 -0.00000
350 0.6942 -0.00000
351 0.7288 -0.00000
352 0.7368 -0.00000
353 0.7821 -0.00000
354 0.8273 -0.00000
355 0.8706 -0.00000
356 0.8965 -0.00000
357 0.9337 -0.00000
358 0.9579 -0.00000
359 0.9944 -0.00000
360 1.0485 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1588 2.00000
2 -24.1325 2.00000
3 -23.7918 2.00000
4 -23.7117 2.00000
5 -23.7046 2.00000
6 -23.2297 2.00000
7 -23.1434 2.00000
8 -23.0650 2.00000
9 -22.8230 2.00000
10 -22.7965 2.00000
11 -22.7699 2.00000
12 -22.7157 2.00000
13 -22.5668 2.00000
14 -22.3366 2.00000
15 -22.1831 2.00000
16 -21.9661 2.00000
17 -21.9202 2.00000
18 -21.8444 2.00000
19 -21.6184 2.00000
20 -21.4731 2.00000
21 -21.3121 2.00000
22 -21.2535 2.00000
23 -21.1334 2.00000
24 -21.0315 2.00000
25 -21.0145 2.00000
26 -20.9387 2.00000
27 -20.9177 2.00000
28 -20.8866 2.00000
29 -20.8804 2.00000
30 -20.6763 2.00000
31 -20.4967 2.00000
32 -20.3635 2.00000
33 -20.1476 2.00000
34 -20.1192 2.00000
35 -20.0817 2.00000
36 -20.0171 2.00000
37 -19.9502 2.00000
38 -18.8167 2.00000
39 -15.4022 2.00000
40 -14.7233 2.00000
41 -14.4498 2.00000
42 -13.1935 2.00000
43 -12.9802 2.00000
44 -12.9454 2.00000
45 -12.8698 2.00000
46 -12.7746 2.00000
47 -12.5905 2.00000
48 -12.3943 2.00000
49 -12.2992 2.00000
50 -12.1748 2.00000
51 -12.0611 2.00000
52 -12.0051 2.00000
53 -11.9723 2.00000
54 -11.9050 2.00000
55 -11.7787 2.00000
56 -11.7433 2.00000
57 -11.7036 2.00000
58 -11.6658 2.00000
59 -11.5458 2.00000
60 -11.5328 2.00000
61 -11.4970 2.00000
62 -11.4402 2.00000
63 -11.4264 2.00000
64 -11.3814 2.00000
65 -11.2989 2.00000
66 -11.2578 2.00000
67 -11.2231 2.00000
68 -11.1621 2.00000
69 -11.1419 2.00000
70 -11.0963 2.00000
71 -10.9953 2.00000
72 -10.8424 2.00000
73 -10.7539 2.00000
74 -10.5933 2.00000
75 -10.4555 2.00000
76 -10.3904 2.00000
77 -10.3007 2.00000
78 -10.2844 2.00000
79 -10.2181 2.00000
80 -10.1744 2.00000
81 -10.1293 2.00000
82 -10.0658 2.00000
83 -10.0319 2.00000
84 -10.0031 2.00000
85 -9.9736 2.00000
86 -9.9357 2.00000
87 -9.8864 2.00000
88 -9.8061 2.00000
89 -9.7485 2.00000
90 -9.7116 2.00000
91 -9.6910 2.00000
92 -9.6583 2.00000
93 -9.6034 2.00000
94 -9.5388 2.00000
95 -9.5055 2.00000
96 -9.4455 2.00000
97 -9.4051 2.00000
98 -9.3835 2.00000
99 -9.3398 2.00000
100 -9.2757 2.00000
101 -9.2535 2.00000
102 -9.2300 2.00000
103 -9.1968 2.00000
104 -9.1445 2.00000
105 -9.0864 2.00000
106 -9.0368 2.00000
107 -9.0139 2.00000
108 -8.9588 2.00000
109 -8.9014 2.00000
110 -8.8616 2.00000
111 -8.7808 2.00000
112 -8.7496 2.00000
113 -8.7042 2.00000
114 -8.6834 2.00000
115 -8.6068 2.00000
116 -8.5422 2.00000
117 -8.5253 2.00000
118 -8.4560 2.00000
119 -8.4319 2.00000
120 -8.3579 2.00000
121 -8.3422 2.00000
122 -8.3069 2.00000
123 -8.2351 2.00000
124 -8.2197 2.00000
125 -8.2038 2.00000
126 -8.1357 2.00000
127 -8.1098 2.00000
128 -8.0549 2.00000
129 -8.0136 2.00000
130 -7.9593 2.00000
131 -7.9202 2.00000
132 -7.8705 2.00000
133 -7.8385 2.00000
134 -7.7778 2.00000
135 -7.7605 2.00000
136 -7.7397 2.00000
137 -7.7155 2.00000
138 -7.6949 2.00000
139 -7.6786 2.00000
140 -7.6585 2.00000
141 -7.6156 2.00000
142 -7.5667 2.00000
143 -7.5492 2.00000
144 -7.5148 2.00000
145 -7.4668 2.00000
146 -7.4172 2.00000
147 -7.3754 2.00000
148 -7.3506 2.00000
149 -7.3157 2.00000
150 -7.3002 2.00000
151 -7.2417 2.00000
152 -7.2145 2.00000
153 -7.1928 2.00000
154 -7.1542 2.00000
155 -7.1023 2.00000
156 -7.0801 2.00000
157 -7.0425 2.00000
158 -7.0332 2.00000
159 -6.9945 2.00000
160 -6.9690 2.00000
161 -6.9372 2.00000
162 -6.8984 2.00000
163 -6.8559 2.00000
164 -6.8462 2.00000
165 -6.8457 2.00000
166 -6.8401 2.00000
167 -6.8297 2.00000
168 -6.7980 2.00000
169 -6.7898 2.00000
170 -6.7354 2.00000
171 -6.7215 2.00000
172 -6.6683 2.00000
173 -6.6170 2.00000
174 -6.5691 2.00000
175 -6.5199 2.00000
176 -6.4991 2.00000
177 -6.4500 2.00000
178 -6.4279 2.00000
179 -6.3810 2.00000
180 -6.3397 2.00000
181 -6.3154 2.00000
182 -6.2680 2.00000
183 -6.2537 2.00000
184 -6.2299 2.00000
185 -6.1804 2.00000
186 -6.1682 2.00000
187 -6.1356 2.00000
188 -6.0973 2.00000
189 -6.0707 2.00000
190 -6.0166 2.00000
191 -5.9823 2.00000
192 -5.9177 2.00000
193 -5.8840 2.00000
194 -5.8696 2.00000
195 -5.8178 2.00000
196 -5.7989 2.00000
197 -5.7732 2.00000
198 -5.6412 2.00000
199 -5.6231 2.00000
200 -5.5898 2.00000
201 -5.5569 2.00000
202 -5.5378 2.00000
203 -5.4491 2.00000
204 -5.3893 2.00000
205 -5.3550 2.00000
206 -5.3187 2.00000
207 -5.2780 2.00000
208 -5.2433 2.00000
209 -5.2183 2.00000
210 -5.1871 2.00000
211 -5.1410 2.00000
212 -5.0904 2.00000
213 -5.0728 2.00000
214 -5.0608 2.00000
215 -5.0118 2.00000
216 -5.0000 2.00000
217 -4.9689 2.00000
218 -4.9337 2.00000
219 -4.9082 2.00000
220 -4.8246 2.00000
221 -4.7922 2.00000
222 -4.7649 2.00000
223 -4.7487 2.00000
224 -4.7221 2.00000
225 -4.6945 2.00000
226 -4.6314 2.00000
227 -4.6013 2.00000
228 -4.5435 2.00000
229 -4.5330 2.00000
230 -4.5002 2.00000
231 -4.4571 2.00000
232 -4.4406 2.00000
233 -4.4039 2.00000
234 -4.3395 2.00000
235 -4.3089 2.00000
236 -4.2568 2.00000
237 -4.2352 2.00000
238 -4.2143 2.00000
239 -4.1816 2.00000
240 -4.1145 2.00000
241 -4.0806 2.00000
242 -4.0453 2.00000
243 -4.0348 2.00000
244 -4.0218 2.00000
245 -3.9915 2.00000
246 -3.9306 2.00000
247 -3.9029 2.00000
248 -3.8715 2.00000
249 -3.8362 2.00000
250 -3.8061 2.00000
251 -3.7739 2.00000
252 -3.7059 2.00000
253 -3.6703 2.00000
254 -3.5977 2.00000
255 -3.5299 2.00000
256 -3.5140 2.00000
257 -3.4929 2.00000
258 -3.4412 2.00000
259 -3.4028 2.00000
260 -3.3344 2.00000
261 -3.2909 2.00000
262 -3.2422 2.00000
263 -3.2136 2.00000
264 -3.1607 2.00000
265 -3.0958 2.00000
266 -3.0645 2.00000
267 -3.0056 2.00000
268 -2.9404 2.00000
269 -2.9251 2.00000
270 -2.8898 2.00000
271 -2.8167 2.00005
272 -2.7400 2.00041
273 -2.7157 2.00077
274 -2.6838 2.00165
275 -2.6798 2.00182
276 -2.6377 2.00454
277 -2.6222 2.00618
278 -2.6072 2.00824
279 -2.5531 2.02050
280 -2.5232 2.03116
281 -2.5175 2.03348
282 -2.4573 2.06035
283 -2.3828 2.06175
284 -2.3528 2.02905
285 -2.3046 1.90355
286 -2.2925 1.85519
287 -2.2742 1.76793
288 -2.2347 1.52358
289 -2.1849 1.13381
290 -2.1475 0.81864
291 -2.1140 0.55279
292 -2.0631 0.22773
293 -2.0469 0.15046
294 -1.9698 -0.04944
295 -1.9329 -0.07029
296 -1.8840 -0.06161
297 -1.7738 -0.01725
298 -1.7477 -0.01115
299 -1.6827 -0.00312
300 -1.6516 -0.00156
301 -1.5928 -0.00036
302 -1.5410 -0.00008
303 -1.4825 -0.00001
304 -1.4577 -0.00001
305 -1.3510 -0.00000
306 -1.3212 -0.00000
307 -1.2595 -0.00000
308 -1.2083 -0.00000
309 -1.1090 -0.00000
310 -1.0697 -0.00000
311 -0.9549 -0.00000
312 -0.8710 -0.00000
313 -0.8179 -0.00000
314 -0.7306 -0.00000
315 -0.6730 -0.00000
316 -0.6309 -0.00000
317 -0.5969 -0.00000
318 -0.5624 -0.00000
319 -0.4852 -0.00000
320 -0.4372 -0.00000
321 -0.3843 -0.00000
322 -0.3501 -0.00000
323 -0.2918 -0.00000
324 -0.2848 -0.00000
325 -0.2317 -0.00000
326 -0.2121 -0.00000
327 -0.1406 -0.00000
328 -0.1151 -0.00000
329 -0.0499 -0.00000
330 0.0071 -0.00000
331 0.0147 -0.00000
332 0.0661 -0.00000
333 0.1044 -0.00000
334 0.1103 -0.00000
335 0.1790 -0.00000
336 0.1933 -0.00000
337 0.2110 -0.00000
338 0.2436 -0.00000
339 0.2510 -0.00000
340 0.2922 -0.00000
341 0.3502 -0.00000
342 0.3643 -0.00000
343 0.3994 -0.00000
344 0.4627 -0.00000
345 0.5021 -0.00000
346 0.5538 -0.00000
347 0.5909 -0.00000
348 0.6387 -0.00000
349 0.6807 -0.00000
350 0.7049 -0.00000
351 0.7407 -0.00000
352 0.7736 -0.00000
353 0.7878 -0.00000
354 0.8283 -0.00000
355 0.8690 -0.00000
356 0.9288 -0.00000
357 0.9628 -0.00000
358 0.9920 -0.00000
359 1.0212 -0.00000
360 1.0755 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1589 2.00000
2 -24.1326 2.00000
3 -23.7957 2.00000
4 -23.7074 2.00000
5 -23.7035 2.00000
6 -23.2307 2.00000
7 -23.1415 2.00000
8 -23.0653 2.00000
9 -22.8247 2.00000
10 -22.7970 2.00000
11 -22.7712 2.00000
12 -22.7149 2.00000
13 -22.5690 2.00000
14 -22.3342 2.00000
15 -22.1868 2.00000
16 -21.9638 2.00000
17 -21.9170 2.00000
18 -21.8435 2.00000
19 -21.6190 2.00000
20 -21.4742 2.00000
21 -21.3106 2.00000
22 -21.2542 2.00000
23 -21.1346 2.00000
24 -21.0375 2.00000
25 -21.0138 2.00000
26 -20.9453 2.00000
27 -20.9084 2.00000
28 -20.8863 2.00000
29 -20.8769 2.00000
30 -20.6748 2.00000
31 -20.4994 2.00000
32 -20.3643 2.00000
33 -20.1462 2.00000
34 -20.1137 2.00000
35 -20.0823 2.00000
36 -20.0229 2.00000
37 -19.9505 2.00000
38 -18.8167 2.00000
39 -15.4022 2.00000
40 -14.7233 2.00000
41 -14.4498 2.00000
42 -13.2459 2.00000
43 -13.1512 2.00000
44 -12.8231 2.00000
45 -12.6011 2.00000
46 -12.5654 2.00000
47 -12.5100 2.00000
48 -12.4827 2.00000
49 -12.3710 2.00000
50 -12.3232 2.00000
51 -12.2175 2.00000
52 -12.1522 2.00000
53 -12.0149 2.00000
54 -11.9329 2.00000
55 -11.8652 2.00000
56 -11.7528 2.00000
57 -11.7095 2.00000
58 -11.6695 2.00000
59 -11.5452 2.00000
60 -11.4813 2.00000
61 -11.4605 2.00000
62 -11.4407 2.00000
63 -11.3693 2.00000
64 -11.3359 2.00000
65 -11.2491 2.00000
66 -11.2261 2.00000
67 -11.1838 2.00000
68 -11.1434 2.00000
69 -11.0815 2.00000
70 -11.0511 2.00000
71 -11.0023 2.00000
72 -10.9414 2.00000
73 -10.6952 2.00000
74 -10.6286 2.00000
75 -10.5011 2.00000
76 -10.4150 2.00000
77 -10.3581 2.00000
78 -10.3150 2.00000
79 -10.2436 2.00000
80 -10.1553 2.00000
81 -10.1250 2.00000
82 -10.0951 2.00000
83 -9.9878 2.00000
84 -9.9475 2.00000
85 -9.8993 2.00000
86 -9.8868 2.00000
87 -9.8686 2.00000
88 -9.7664 2.00000
89 -9.7261 2.00000
90 -9.6889 2.00000
91 -9.6658 2.00000
92 -9.6294 2.00000
93 -9.5688 2.00000
94 -9.4707 2.00000
95 -9.4458 2.00000
96 -9.4292 2.00000
97 -9.4067 2.00000
98 -9.3871 2.00000
99 -9.3258 2.00000
100 -9.2976 2.00000
101 -9.2682 2.00000
102 -9.2344 2.00000
103 -9.2145 2.00000
104 -9.1171 2.00000
105 -9.0740 2.00000
106 -9.0278 2.00000
107 -8.9898 2.00000
108 -8.9616 2.00000
109 -8.8754 2.00000
110 -8.8200 2.00000
111 -8.8079 2.00000
112 -8.7414 2.00000
113 -8.7106 2.00000
114 -8.6961 2.00000
115 -8.6626 2.00000
116 -8.6098 2.00000
117 -8.5901 2.00000
118 -8.5626 2.00000
119 -8.5296 2.00000
120 -8.4639 2.00000
121 -8.4093 2.00000
122 -8.3609 2.00000
123 -8.3307 2.00000
124 -8.2752 2.00000
125 -8.2219 2.00000
126 -8.1574 2.00000
127 -8.1095 2.00000
128 -8.0568 2.00000
129 -8.0270 2.00000
130 -7.9949 2.00000
131 -7.9736 2.00000
132 -7.9341 2.00000
133 -7.8879 2.00000
134 -7.8381 2.00000
135 -7.7733 2.00000
136 -7.7413 2.00000
137 -7.7083 2.00000
138 -7.6866 2.00000
139 -7.6728 2.00000
140 -7.6171 2.00000
141 -7.5896 2.00000
142 -7.5402 2.00000
143 -7.5210 2.00000
144 -7.4728 2.00000
145 -7.4615 2.00000
146 -7.4225 2.00000
147 -7.3844 2.00000
148 -7.3450 2.00000
149 -7.2905 2.00000
150 -7.2523 2.00000
151 -7.2270 2.00000
152 -7.2035 2.00000
153 -7.1805 2.00000
154 -7.1509 2.00000
155 -7.1105 2.00000
156 -7.0652 2.00000
157 -7.0366 2.00000
158 -7.0136 2.00000
159 -6.9845 2.00000
160 -6.9288 2.00000
161 -6.8993 2.00000
162 -6.8751 2.00000
163 -6.8559 2.00000
164 -6.8490 2.00000
165 -6.8457 2.00000
166 -6.8401 2.00000
167 -6.8034 2.00000
168 -6.7902 2.00000
169 -6.7749 2.00000
170 -6.7415 2.00000
171 -6.7043 2.00000
172 -6.6317 2.00000
173 -6.5943 2.00000
174 -6.5522 2.00000
175 -6.5194 2.00000
176 -6.4389 2.00000
177 -6.4243 2.00000
178 -6.3712 2.00000
179 -6.3471 2.00000
180 -6.2940 2.00000
181 -6.2667 2.00000
182 -6.2508 2.00000
183 -6.2356 2.00000
184 -6.2018 2.00000
185 -6.1656 2.00000
186 -6.1429 2.00000
187 -6.0956 2.00000
188 -6.0718 2.00000
189 -6.0202 2.00000
190 -5.9896 2.00000
191 -5.9710 2.00000
192 -5.9344 2.00000
193 -5.9043 2.00000
194 -5.8627 2.00000
195 -5.8071 2.00000
196 -5.7731 2.00000
197 -5.7560 2.00000
198 -5.7265 2.00000
199 -5.6888 2.00000
200 -5.6643 2.00000
201 -5.5920 2.00000
202 -5.5754 2.00000
203 -5.5260 2.00000
204 -5.4404 2.00000
205 -5.4117 2.00000
206 -5.3660 2.00000
207 -5.3421 2.00000
208 -5.2576 2.00000
209 -5.2289 2.00000
210 -5.1468 2.00000
211 -5.0915 2.00000
212 -5.0802 2.00000
213 -5.0414 2.00000
214 -5.0159 2.00000
215 -4.9694 2.00000
216 -4.9420 2.00000
217 -4.9141 2.00000
218 -4.8471 2.00000
219 -4.7958 2.00000
220 -4.7856 2.00000
221 -4.7584 2.00000
222 -4.7365 2.00000
223 -4.6876 2.00000
224 -4.6272 2.00000
225 -4.5963 2.00000
226 -4.5872 2.00000
227 -4.5625 2.00000
228 -4.5032 2.00000
229 -4.4911 2.00000
230 -4.4471 2.00000
231 -4.4041 2.00000
232 -4.3892 2.00000
233 -4.3703 2.00000
234 -4.3443 2.00000
235 -4.3317 2.00000
236 -4.3119 2.00000
237 -4.2940 2.00000
238 -4.2783 2.00000
239 -4.2260 2.00000
240 -4.2209 2.00000
241 -4.2000 2.00000
242 -4.1620 2.00000
243 -4.1342 2.00000
244 -4.1249 2.00000
245 -4.0920 2.00000
246 -4.0497 2.00000
247 -4.0302 2.00000
248 -3.9900 2.00000
249 -3.9518 2.00000
250 -3.9031 2.00000
251 -3.8508 2.00000
252 -3.7730 2.00000
253 -3.7470 2.00000
254 -3.6530 2.00000
255 -3.5414 2.00000
256 -3.5284 2.00000
257 -3.4669 2.00000
258 -3.3771 2.00000
259 -3.3109 2.00000
260 -3.2250 2.00000
261 -3.1998 2.00000
262 -3.1632 2.00000
263 -3.1351 2.00000
264 -3.1173 2.00000
265 -3.0946 2.00000
266 -3.0632 2.00000
267 -2.9956 2.00000
268 -2.9426 2.00000
269 -2.9042 2.00000
270 -2.8804 2.00001
271 -2.8311 2.00003
272 -2.7808 2.00013
273 -2.7674 2.00020
274 -2.7370 2.00044
275 -2.6652 2.00252
276 -2.6168 2.00686
277 -2.5947 2.01035
278 -2.5780 2.01380
279 -2.5510 2.02118
280 -2.5371 2.02586
281 -2.5177 2.03342
282 -2.5011 2.04063
283 -2.4537 2.06179
284 -2.4345 2.06811
285 -2.4094 2.07075
286 -2.3554 2.03295
287 -2.3180 1.94896
288 -2.3030 1.89777
289 -2.1958 1.22412
290 -2.1136 0.55005
291 -2.0897 0.38322
292 -1.9934 -0.01494
293 -1.9640 -0.05510
294 -1.8661 -0.05396
295 -1.7828 -0.01983
296 -1.7552 -0.01270
297 -1.6954 -0.00409
298 -1.6844 -0.00324
299 -1.6146 -0.00063
300 -1.5902 -0.00033
301 -1.5503 -0.00011
302 -1.5216 -0.00005
303 -1.4951 -0.00002
304 -1.4356 -0.00000
305 -1.3442 -0.00000
306 -1.2766 -0.00000
307 -1.2208 -0.00000
308 -1.1536 -0.00000
309 -1.0733 -0.00000
310 -1.0407 -0.00000
311 -1.0192 -0.00000
312 -0.9242 -0.00000
313 -0.8818 -0.00000
314 -0.8466 -0.00000
315 -0.7925 -0.00000
316 -0.7421 -0.00000
317 -0.6430 -0.00000
318 -0.5264 -0.00000
319 -0.4710 -0.00000
320 -0.4199 -0.00000
321 -0.3647 -0.00000
322 -0.3168 -0.00000
323 -0.2879 -0.00000
324 -0.2693 -0.00000
325 -0.2255 -0.00000
326 -0.1870 -0.00000
327 -0.1574 -0.00000
328 -0.1229 -0.00000
329 -0.0757 -0.00000
330 -0.0505 -0.00000
331 -0.0262 -0.00000
332 0.0246 -0.00000
333 0.0678 -0.00000
334 0.0847 -0.00000
335 0.1460 -0.00000
336 0.1864 -0.00000
337 0.2078 -0.00000
338 0.2431 -0.00000
339 0.2741 -0.00000
340 0.3033 -0.00000
341 0.3216 -0.00000
342 0.3676 -0.00000
343 0.3991 -0.00000
344 0.4441 -0.00000
345 0.4556 -0.00000
346 0.5084 -0.00000
347 0.5271 -0.00000
348 0.5862 -0.00000
349 0.6265 -0.00000
350 0.6426 -0.00000
351 0.6798 -0.00000
352 0.7244 -0.00000
353 0.7556 -0.00000
354 0.8026 -0.00000
355 0.8170 -0.00000
356 0.8578 -0.00000
357 0.8868 -0.00000
358 0.9360 -0.00000
359 0.9745 -0.00000
360 1.0055 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1588 2.00000
2 -24.1325 2.00000
3 -23.7918 2.00000
4 -23.7118 2.00000
5 -23.7045 2.00000
6 -23.2298 2.00000
7 -23.1432 2.00000
8 -23.0652 2.00000
9 -22.8229 2.00000
10 -22.7965 2.00000
11 -22.7697 2.00000
12 -22.7158 2.00000
13 -22.5670 2.00000
14 -22.3364 2.00000
15 -22.1835 2.00000
16 -21.9668 2.00000
17 -21.9194 2.00000
18 -21.8436 2.00000
19 -21.6196 2.00000
20 -21.4723 2.00000
21 -21.3124 2.00000
22 -21.2533 2.00000
23 -21.1336 2.00000
24 -21.0319 2.00000
25 -21.0146 2.00000
26 -20.9408 2.00000
27 -20.9110 2.00000
28 -20.8875 2.00000
29 -20.8834 2.00000
30 -20.6763 2.00000
31 -20.4967 2.00000
32 -20.3635 2.00000
33 -20.1476 2.00000
34 -20.1192 2.00000
35 -20.0817 2.00000
36 -20.0170 2.00000
37 -19.9502 2.00000
38 -18.8167 2.00000
39 -15.4022 2.00000
40 -14.7233 2.00000
41 -14.4498 2.00000
42 -13.1461 2.00000
43 -13.1045 2.00000
44 -12.9462 2.00000
45 -12.7571 2.00000
46 -12.7233 2.00000
47 -12.6072 2.00000
48 -12.5234 2.00000
49 -12.2710 2.00000
50 -12.1371 2.00000
51 -12.0755 2.00000
52 -12.0136 2.00000
53 -11.9541 2.00000
54 -11.9012 2.00000
55 -11.8475 2.00000
56 -11.7085 2.00000
57 -11.6667 2.00000
58 -11.6097 2.00000
59 -11.5835 2.00000
60 -11.5416 2.00000
61 -11.5101 2.00000
62 -11.4543 2.00000
63 -11.4170 2.00000
64 -11.3727 2.00000
65 -11.3011 2.00000
66 -11.2595 2.00000
67 -11.2325 2.00000
68 -11.2026 2.00000
69 -11.1696 2.00000
70 -10.9949 2.00000
71 -10.9242 2.00000
72 -10.8951 2.00000
73 -10.8022 2.00000
74 -10.5817 2.00000
75 -10.4335 2.00000
76 -10.4148 2.00000
77 -10.3115 2.00000
78 -10.2803 2.00000
79 -10.2197 2.00000
80 -10.1819 2.00000
81 -10.1419 2.00000
82 -10.0814 2.00000
83 -10.0510 2.00000
84 -9.9969 2.00000
85 -9.9711 2.00000
86 -9.9291 2.00000
87 -9.8695 2.00000
88 -9.8299 2.00000
89 -9.7422 2.00000
90 -9.7033 2.00000
91 -9.6754 2.00000
92 -9.6666 2.00000
93 -9.5820 2.00000
94 -9.5518 2.00000
95 -9.4864 2.00000
96 -9.4581 2.00000
97 -9.4116 2.00000
98 -9.3588 2.00000
99 -9.3198 2.00000
100 -9.2887 2.00000
101 -9.2645 2.00000
102 -9.2151 2.00000
103 -9.1990 2.00000
104 -9.1477 2.00000
105 -9.0895 2.00000
106 -9.0533 2.00000
107 -9.0015 2.00000
108 -8.9524 2.00000
109 -8.8858 2.00000
110 -8.8537 2.00000
111 -8.8022 2.00000
112 -8.7542 2.00000
113 -8.7015 2.00000
114 -8.6555 2.00000
115 -8.5911 2.00000
116 -8.5625 2.00000
117 -8.4942 2.00000
118 -8.4858 2.00000
119 -8.4543 2.00000
120 -8.3759 2.00000
121 -8.3486 2.00000
122 -8.3097 2.00000
123 -8.2741 2.00000
124 -8.2220 2.00000
125 -8.1573 2.00000
126 -8.1372 2.00000
127 -8.1054 2.00000
128 -8.0587 2.00000
129 -8.0037 2.00000
130 -7.9547 2.00000
131 -7.9418 2.00000
132 -7.8795 2.00000
133 -7.8358 2.00000
134 -7.7836 2.00000
135 -7.7712 2.00000
136 -7.7500 2.00000
137 -7.7182 2.00000
138 -7.7041 2.00000
139 -7.6672 2.00000
140 -7.6362 2.00000
141 -7.6111 2.00000
142 -7.5845 2.00000
143 -7.5288 2.00000
144 -7.4815 2.00000
145 -7.4528 2.00000
146 -7.4467 2.00000
147 -7.3961 2.00000
148 -7.3439 2.00000
149 -7.3178 2.00000
150 -7.2596 2.00000
151 -7.2378 2.00000
152 -7.1980 2.00000
153 -7.1759 2.00000
154 -7.1419 2.00000
155 -7.1058 2.00000
156 -7.0837 2.00000
157 -7.0450 2.00000
158 -7.0326 2.00000
159 -6.9939 2.00000
160 -6.9605 2.00000
161 -6.9191 2.00000
162 -6.8930 2.00000
163 -6.8726 2.00000
164 -6.8559 2.00000
165 -6.8457 2.00000
166 -6.8401 2.00000
167 -6.8387 2.00000
168 -6.8113 2.00000
169 -6.7734 2.00000
170 -6.7417 2.00000
171 -6.7224 2.00000
172 -6.6739 2.00000
173 -6.6283 2.00000
174 -6.5901 2.00000
175 -6.5505 2.00000
176 -6.4993 2.00000
177 -6.4814 2.00000
178 -6.4286 2.00000
179 -6.3886 2.00000
180 -6.3517 2.00000
181 -6.3028 2.00000
182 -6.2656 2.00000
183 -6.2366 2.00000
184 -6.2256 2.00000
185 -6.2066 2.00000
186 -6.1950 2.00000
187 -6.1571 2.00000
188 -6.1051 2.00000
189 -6.0636 2.00000
190 -6.0119 2.00000
191 -5.9946 2.00000
192 -5.9524 2.00000
193 -5.9295 2.00000
194 -5.8714 2.00000
195 -5.7953 2.00000
196 -5.7654 2.00000
197 -5.6895 2.00000
198 -5.6700 2.00000
199 -5.6337 2.00000
200 -5.6101 2.00000
201 -5.5546 2.00000
202 -5.5168 2.00000
203 -5.4539 2.00000
204 -5.3561 2.00000
205 -5.3423 2.00000
206 -5.2819 2.00000
207 -5.2594 2.00000
208 -5.2240 2.00000
209 -5.2020 2.00000
210 -5.1505 2.00000
211 -5.1427 2.00000
212 -5.1228 2.00000
213 -5.0624 2.00000
214 -5.0453 2.00000
215 -5.0058 2.00000
216 -4.9978 2.00000
217 -4.9234 2.00000
218 -4.9081 2.00000
219 -4.8684 2.00000
220 -4.8292 2.00000
221 -4.7835 2.00000
222 -4.7758 2.00000
223 -4.7388 2.00000
224 -4.6848 2.00000
225 -4.6510 2.00000
226 -4.6256 2.00000
227 -4.5886 2.00000
228 -4.5564 2.00000
229 -4.5147 2.00000
230 -4.4809 2.00000
231 -4.4518 2.00000
232 -4.4203 2.00000
233 -4.4020 2.00000
234 -4.3579 2.00000
235 -4.3289 2.00000
236 -4.2792 2.00000
237 -4.2565 2.00000
238 -4.2248 2.00000
239 -4.2031 2.00000
240 -4.1934 2.00000
241 -4.1693 2.00000
242 -4.1553 2.00000
243 -4.1106 2.00000
244 -4.0568 2.00000
245 -4.0236 2.00000
246 -4.0057 2.00000
247 -3.9796 2.00000
248 -3.9219 2.00000
249 -3.8552 2.00000
250 -3.7691 2.00000
251 -3.7310 2.00000
252 -3.6463 2.00000
253 -3.6129 2.00000
254 -3.5712 2.00000
255 -3.5261 2.00000
256 -3.4693 2.00000
257 -3.4380 2.00000
258 -3.4092 2.00000
259 -3.3672 2.00000
260 -3.3299 2.00000
261 -3.2933 2.00000
262 -3.2235 2.00000
263 -3.1995 2.00000
264 -3.1312 2.00000
265 -3.0856 2.00000
266 -3.0633 2.00000
267 -3.0433 2.00000
268 -3.0053 2.00000
269 -2.8981 2.00000
270 -2.8300 2.00003
271 -2.8006 2.00008
272 -2.7742 2.00016
273 -2.7367 2.00045
274 -2.7034 2.00104
275 -2.6686 2.00234
276 -2.6566 2.00305
277 -2.6338 2.00491
278 -2.5618 2.01796
279 -2.5389 2.02523
280 -2.5217 2.03175
281 -2.5071 2.03797
282 -2.4591 2.05962
283 -2.4308 2.06897
284 -2.3966 2.06828
285 -2.3842 2.06261
286 -2.2859 1.82543
287 -2.2511 1.63387
288 -2.2017 1.27196
289 -2.1821 1.11005
290 -2.1751 1.05072
291 -2.1390 0.74837
292 -2.1122 0.54001
293 -2.0601 0.21273
294 -2.0057 0.01151
295 -1.9371 -0.06949
296 -1.8614 -0.05185
297 -1.7117 -0.00569
298 -1.6460 -0.00136
299 -1.6218 -0.00075
300 -1.5666 -0.00017
301 -1.5413 -0.00008
302 -1.5232 -0.00005
303 -1.4666 -0.00001
304 -1.3889 -0.00000
305 -1.3373 -0.00000
306 -1.2859 -0.00000
307 -1.2468 -0.00000
308 -1.2108 -0.00000
309 -1.1580 -0.00000
310 -1.1371 -0.00000
311 -1.0229 -0.00000
312 -0.9181 -0.00000
313 -0.8676 -0.00000
314 -0.8039 -0.00000
315 -0.7386 -0.00000
316 -0.6477 -0.00000
317 -0.5768 -0.00000
318 -0.5511 -0.00000
319 -0.5167 -0.00000
320 -0.4325 -0.00000
321 -0.3679 -0.00000
322 -0.3155 -0.00000
323 -0.2516 -0.00000
324 -0.2233 -0.00000
325 -0.1803 -0.00000
326 -0.1634 -0.00000
327 -0.1213 -0.00000
328 -0.0757 -0.00000
329 -0.0346 -0.00000
330 0.0057 -0.00000
331 0.0230 -0.00000
332 0.0522 -0.00000
333 0.0828 -0.00000
334 0.1246 -0.00000
335 0.1454 -0.00000
336 0.1634 -0.00000
337 0.2091 -0.00000
338 0.2629 -0.00000
339 0.2864 -0.00000
340 0.3333 -0.00000
341 0.4015 -0.00000
342 0.4269 -0.00000
343 0.4559 -0.00000
344 0.4863 -0.00000
345 0.5254 -0.00000
346 0.5560 -0.00000
347 0.5851 -0.00000
348 0.5941 -0.00000
349 0.6248 -0.00000
350 0.6496 -0.00000
351 0.6798 -0.00000
352 0.7174 -0.00000
353 0.7398 -0.00000
354 0.7913 -0.00000
355 0.7998 -0.00000
356 0.8249 -0.00000
357 0.8728 -0.00000
358 0.9163 -0.00000
359 0.9762 -0.00000
360 1.0222 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1588 2.00000
2 -24.1325 2.00000
3 -23.7918 2.00000
4 -23.7118 2.00000
5 -23.7045 2.00000
6 -23.2298 2.00000
7 -23.1432 2.00000
8 -23.0652 2.00000
9 -22.8230 2.00000
10 -22.7965 2.00000
11 -22.7696 2.00000
12 -22.7158 2.00000
13 -22.5670 2.00000
14 -22.3364 2.00000
15 -22.1835 2.00000
16 -21.9667 2.00000
17 -21.9196 2.00000
18 -21.8434 2.00000
19 -21.6197 2.00000
20 -21.4723 2.00000
21 -21.3125 2.00000
22 -21.2534 2.00000
23 -21.1335 2.00000
24 -21.0303 2.00000
25 -21.0157 2.00000
26 -20.9422 2.00000
27 -20.9106 2.00000
28 -20.8879 2.00000
29 -20.8824 2.00000
30 -20.6763 2.00000
31 -20.4967 2.00000
32 -20.3635 2.00000
33 -20.1475 2.00000
34 -20.1192 2.00000
35 -20.0817 2.00000
36 -20.0170 2.00000
37 -19.9502 2.00000
38 -18.8167 2.00000
39 -15.4022 2.00000
40 -14.7233 2.00000
41 -14.4498 2.00000
42 -13.1802 2.00000
43 -13.0373 2.00000
44 -12.8973 2.00000
45 -12.8679 2.00000
46 -12.8060 2.00000
47 -12.5193 2.00000
48 -12.3897 2.00000
49 -12.2826 2.00000
50 -12.2464 2.00000
51 -12.0983 2.00000
52 -12.0059 2.00000
53 -11.9622 2.00000
54 -11.8939 2.00000
55 -11.8522 2.00000
56 -11.7135 2.00000
57 -11.6907 2.00000
58 -11.6265 2.00000
59 -11.5508 2.00000
60 -11.5114 2.00000
61 -11.4612 2.00000
62 -11.4442 2.00000
63 -11.4289 2.00000
64 -11.3373 2.00000
65 -11.3152 2.00000
66 -11.2794 2.00000
67 -11.2428 2.00000
68 -11.2183 2.00000
69 -11.1546 2.00000
70 -11.0503 2.00000
71 -11.0066 2.00000
72 -10.7353 2.00000
73 -10.6787 2.00000
74 -10.6691 2.00000
75 -10.5126 2.00000
76 -10.4265 2.00000
77 -10.3706 2.00000
78 -10.2917 2.00000
79 -10.2253 2.00000
80 -10.2020 2.00000
81 -10.1359 2.00000
82 -10.0683 2.00000
83 -10.0246 2.00000
84 -9.9892 2.00000
85 -9.9545 2.00000
86 -9.8979 2.00000
87 -9.8756 2.00000
88 -9.8004 2.00000
89 -9.7396 2.00000
90 -9.6944 2.00000
91 -9.6722 2.00000
92 -9.6359 2.00000
93 -9.6070 2.00000
94 -9.5482 2.00000
95 -9.4977 2.00000
96 -9.4511 2.00000
97 -9.4212 2.00000
98 -9.3677 2.00000
99 -9.3275 2.00000
100 -9.2975 2.00000
101 -9.2579 2.00000
102 -9.2182 2.00000
103 -9.1797 2.00000
104 -9.1384 2.00000
105 -9.1011 2.00000
106 -9.0802 2.00000
107 -9.0080 2.00000
108 -8.9478 2.00000
109 -8.9218 2.00000
110 -8.8454 2.00000
111 -8.7946 2.00000
112 -8.7484 2.00000
113 -8.6966 2.00000
114 -8.6506 2.00000
115 -8.6163 2.00000
116 -8.5427 2.00000
117 -8.5051 2.00000
118 -8.4638 2.00000
119 -8.4074 2.00000
120 -8.3653 2.00000
121 -8.3536 2.00000
122 -8.3209 2.00000
123 -8.2988 2.00000
124 -8.2360 2.00000
125 -8.1819 2.00000
126 -8.1313 2.00000
127 -8.0785 2.00000
128 -8.0422 2.00000
129 -8.0278 2.00000
130 -7.9634 2.00000
131 -7.9066 2.00000
132 -7.8760 2.00000
133 -7.8368 2.00000
134 -7.8099 2.00000
135 -7.7731 2.00000
136 -7.7537 2.00000
137 -7.7282 2.00000
138 -7.7045 2.00000
139 -7.6706 2.00000
140 -7.6639 2.00000
141 -7.5962 2.00000
142 -7.5711 2.00000
143 -7.5420 2.00000
144 -7.4957 2.00000
145 -7.4482 2.00000
146 -7.4262 2.00000
147 -7.3681 2.00000
148 -7.3246 2.00000
149 -7.3035 2.00000
150 -7.2853 2.00000
151 -7.2451 2.00000
152 -7.2256 2.00000
153 -7.1686 2.00000
154 -7.1579 2.00000
155 -7.1045 2.00000
156 -7.0693 2.00000
157 -7.0504 2.00000
158 -7.0230 2.00000
159 -6.9655 2.00000
160 -6.9262 2.00000
161 -6.9141 2.00000
162 -6.9053 2.00000
163 -6.8732 2.00000
164 -6.8559 2.00000
165 -6.8487 2.00000
166 -6.8457 2.00000
167 -6.8401 2.00000
168 -6.8092 2.00000
169 -6.7925 2.00000
170 -6.7501 2.00000
171 -6.7170 2.00000
172 -6.6599 2.00000
173 -6.6382 2.00000
174 -6.6062 2.00000
175 -6.5602 2.00000
176 -6.5431 2.00000
177 -6.4614 2.00000
178 -6.4282 2.00000
179 -6.3929 2.00000
180 -6.3516 2.00000
181 -6.3066 2.00000
182 -6.2840 2.00000
183 -6.2594 2.00000
184 -6.2262 2.00000
185 -6.2082 2.00000
186 -6.1799 2.00000
187 -6.1307 2.00000
188 -6.1002 2.00000
189 -6.0378 2.00000
190 -6.0041 2.00000
191 -5.9855 2.00000
192 -5.9325 2.00000
193 -5.9001 2.00000
194 -5.8615 2.00000
195 -5.8188 2.00000
196 -5.7594 2.00000
197 -5.7122 2.00000
198 -5.6991 2.00000
199 -5.6362 2.00000
200 -5.5965 2.00000
201 -5.5664 2.00000
202 -5.5056 2.00000
203 -5.4667 2.00000
204 -5.4098 2.00000
205 -5.3331 2.00000
206 -5.2753 2.00000
207 -5.2525 2.00000
208 -5.2400 2.00000
209 -5.1952 2.00000
210 -5.1502 2.00000
211 -5.1143 2.00000
212 -5.0870 2.00000
213 -5.0561 2.00000
214 -5.0381 2.00000
215 -5.0102 2.00000
216 -4.9881 2.00000
217 -4.9410 2.00000
218 -4.8919 2.00000
219 -4.8428 2.00000
220 -4.8288 2.00000
221 -4.7855 2.00000
222 -4.7654 2.00000
223 -4.7228 2.00000
224 -4.6845 2.00000
225 -4.6570 2.00000
226 -4.6171 2.00000
227 -4.5814 2.00000
228 -4.5613 2.00000
229 -4.5415 2.00000
230 -4.5233 2.00000
231 -4.4850 2.00000
232 -4.4623 2.00000
233 -4.4109 2.00000
234 -4.3916 2.00000
235 -4.3465 2.00000
236 -4.3242 2.00000
237 -4.2922 2.00000
238 -4.2513 2.00000
239 -4.2255 2.00000
240 -4.1989 2.00000
241 -4.1207 2.00000
242 -4.0875 2.00000
243 -4.0592 2.00000
244 -4.0281 2.00000
245 -4.0022 2.00000
246 -3.9711 2.00000
247 -3.9640 2.00000
248 -3.8867 2.00000
249 -3.8427 2.00000
250 -3.8065 2.00000
251 -3.7170 2.00000
252 -3.6748 2.00000
253 -3.6151 2.00000
254 -3.5661 2.00000
255 -3.5002 2.00000
256 -3.4728 2.00000
257 -3.4624 2.00000
258 -3.4349 2.00000
259 -3.3496 2.00000
260 -3.3102 2.00000
261 -3.2762 2.00000
262 -3.2229 2.00000
263 -3.1772 2.00000
264 -3.1442 2.00000
265 -3.1023 2.00000
266 -3.0838 2.00000
267 -3.0311 2.00000
268 -3.0096 2.00000
269 -2.9532 2.00000
270 -2.8546 2.00001
271 -2.7998 2.00008
272 -2.7377 2.00044
273 -2.7219 2.00066
274 -2.7046 2.00101
275 -2.6937 2.00131
276 -2.6786 2.00187
277 -2.6328 2.00501
278 -2.6249 2.00586
279 -2.5415 2.02433
280 -2.5213 2.03194
281 -2.4972 2.04241
282 -2.4012 2.06955
283 -2.3861 2.06371
284 -2.3656 2.04652
285 -2.3331 1.99003
286 -2.3089 1.91932
287 -2.2914 1.85037
288 -2.2617 1.69846
289 -2.1799 1.09144
290 -2.1368 0.73115
291 -2.1094 0.51881
292 -2.0753 0.29490
293 -2.0091 0.02007
294 -1.9215 -0.07086
295 -1.8995 -0.06698
296 -1.8721 -0.05665
297 -1.8503 -0.04670
298 -1.7771 -0.01817
299 -1.6994 -0.00444
300 -1.6283 -0.00089
301 -1.5811 -0.00026
302 -1.5024 -0.00003
303 -1.4819 -0.00001
304 -1.4255 -0.00000
305 -1.3812 -0.00000
306 -1.2690 -0.00000
307 -1.1816 -0.00000
308 -1.0975 -0.00000
309 -1.0351 -0.00000
310 -0.9976 -0.00000
311 -0.9809 -0.00000
312 -0.9278 -0.00000
313 -0.8686 -0.00000
314 -0.8235 -0.00000
315 -0.7658 -0.00000
316 -0.6976 -0.00000
317 -0.6585 -0.00000
318 -0.5867 -0.00000
319 -0.5096 -0.00000
320 -0.4067 -0.00000
321 -0.3635 -0.00000
322 -0.3262 -0.00000
323 -0.2794 -0.00000
324 -0.2282 -0.00000
325 -0.1899 -0.00000
326 -0.1602 -0.00000
327 -0.1182 -0.00000
328 -0.0591 -0.00000
329 -0.0183 -0.00000
330 0.0183 -0.00000
331 0.0505 -0.00000
332 0.0663 -0.00000
333 0.0934 -0.00000
334 0.1177 -0.00000
335 0.1387 -0.00000
336 0.1874 -0.00000
337 0.1971 -0.00000
338 0.2208 -0.00000
339 0.2614 -0.00000
340 0.3102 -0.00000
341 0.3592 -0.00000
342 0.3792 -0.00000
343 0.3993 -0.00000
344 0.4601 -0.00000
345 0.5172 -0.00000
346 0.5370 -0.00000
347 0.5702 -0.00000
348 0.6121 -0.00000
349 0.6470 -0.00000
350 0.6765 -0.00000
351 0.7146 -0.00000
352 0.7435 -0.00000
353 0.7761 -0.00000
354 0.8266 -0.00000
355 0.8481 -0.00000
356 0.8756 -0.00000
357 0.9247 -0.00000
358 0.9485 -0.00000
359 0.9783 -0.00000
360 1.0250 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.489 27.198 -0.001 0.021 0.003 -0.003 0.040 0.005
27.198 37.961 -0.002 0.029 0.004 -0.004 0.055 0.008
-0.001 -0.002 4.326 -0.001 -0.001 8.070 -0.001 -0.002
0.021 0.029 -0.001 4.324 -0.001 -0.001 8.067 -0.001
0.003 0.004 -0.001 -0.001 4.321 -0.002 -0.001 8.061
-0.003 -0.004 8.070 -0.001 -0.002 15.065 -0.003 -0.003
0.040 0.055 -0.001 8.067 -0.001 -0.003 15.058 -0.002
0.005 0.008 -0.002 -0.001 8.061 -0.003 -0.002 15.047
total augmentation occupancy for first ion, spin component: 1
5.875 -2.585 0.373 1.448 -1.127 -0.155 -0.551 0.429
-2.585 1.481 -0.229 -1.224 0.708 0.091 0.405 -0.247
0.373 -0.229 1.878 0.366 -0.102 -0.453 -0.130 0.111
1.448 -1.224 0.366 3.654 -0.896 -0.129 -1.039 0.318
-1.127 0.708 -0.102 -0.896 3.120 0.114 0.324 -0.781
-0.155 0.091 -0.453 -0.129 0.114 0.124 0.048 -0.049
-0.551 0.405 -0.130 -1.039 0.324 0.048 0.317 -0.115
0.429 -0.247 0.111 0.318 -0.781 -0.049 -0.115 0.222
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186531.29846184625.02969************ 34.71197 94.10875 -29.71549
Hartree190766.31388189626.63250************ -113.90099 96.06175 29.27922
E(xc) -2217.06588 -2214.85356 -2216.05183 -1.08304 -0.03315 0.09284
Local ************************375616.83073 35.83696 -185.96048 -12.63329
n-local 1998.51091 1867.51144 1969.21533 41.11546 0.99773 -3.57747
augment -169.88341 -155.04645 -182.28047 -6.04998 -0.32357 1.17330
Kinetic 7478.84670 7409.15695 7327.19319 3.30672 2.95810 22.06585
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9970544 -45.5055989 -27.0385676 -6.0629122 7.8091277 6.6849624
in kB -2.0407445 -9.2892663 -5.5195066 -1.2376500 1.5941130 1.3646320
external PRESSURE = -5.6165058 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.213E+02 0.563E+01 0.168E+03 0.189E+02 -.478E+01 -.175E+03 0.320E+01 -.808E+00 0.743E+01 -.577E-06 0.812E-04 -.250E-03
-.467E+01 0.159E+02 0.143E+03 0.493E+01 -.142E+02 -.152E+03 0.146E-01 -.181E+01 0.127E+02 0.359E-08 0.994E-04 -.236E-03
-.102E+01 -.420E+01 0.413E+03 0.103E+01 0.429E+01 -.414E+03 0.549E-01 -.599E-01 0.115E+01 0.466E-06 -.571E-04 -.263E-03
0.124E+01 -.172E+01 0.412E+03 -.137E+01 0.196E+01 -.414E+03 0.224E-01 -.145E+00 0.103E+01 -.214E-04 -.361E-04 -.238E-03
0.281E+01 0.316E+01 0.297E+03 -.247E+01 -.297E+01 -.296E+03 -.106E+00 -.717E+00 -.103E+01 -.122E-04 0.536E-04 -.227E-03
-.581E+01 0.446E+01 0.166E+03 0.493E+01 -.478E+01 -.174E+03 0.906E+00 -.729E-01 0.786E+01 0.233E-04 -.901E-04 -.274E-03
0.219E+00 -.210E+01 0.520E+03 -.303E+00 0.232E+01 -.522E+03 0.135E+00 -.268E+00 0.235E+01 -.208E-05 -.606E-04 -.187E-03
0.198E+02 -.771E+01 0.186E+03 -.178E+02 0.101E+02 -.193E+03 -.205E+01 -.368E+01 0.659E+01 0.272E-04 -.639E-04 -.317E-03
-.339E+01 -.648E+01 0.426E+03 0.331E+01 0.633E+01 -.427E+03 0.160E+00 0.240E+00 0.901E+00 0.377E-08 -.105E-03 -.219E-03
-.402E+00 -.720E+01 0.418E+03 0.494E+00 0.720E+01 -.419E+03 -.824E-01 0.327E-01 0.102E+01 0.242E-04 -.982E-04 -.231E-03
-.626E+01 -.107E+02 0.297E+03 0.531E+01 0.103E+02 -.296E+03 0.952E+00 0.108E+00 -.839E+00 0.448E-05 -.651E-04 -.282E-03
-.589E+01 -.379E+02 0.194E+03 0.612E+01 0.356E+02 -.200E+03 -.156E+01 0.268E+01 0.385E+01 0.465E-04 -.128E-03 -.291E-03
-.147E+01 -.467E+01 0.527E+03 0.150E+01 0.427E+01 -.528E+03 0.118E-01 0.231E+00 0.200E+01 0.123E-04 -.927E-04 -.158E-03
0.161E+02 0.287E+01 0.211E+03 -.133E+02 -.238E+01 -.220E+03 -.268E+01 -.102E+01 0.779E+01 -.733E-04 -.915E-04 -.454E-03
0.164E+01 0.723E+01 0.426E+03 -.154E+01 -.735E+01 -.427E+03 -.142E+00 0.183E-01 0.900E+00 -.134E-05 0.584E-04 -.212E-03
-.375E+01 0.394E+01 0.427E+03 0.380E+01 -.401E+01 -.428E+03 -.359E-01 0.546E-02 0.127E+01 0.365E-04 0.177E-05 -.226E-03
-.106E+02 -.864E+01 0.323E+03 0.961E+01 0.827E+01 -.323E+03 0.119E+01 0.785E+00 -.739E+00 0.707E-05 -.112E-03 -.292E-03
-.171E+02 -.357E+01 0.193E+03 0.174E+02 0.311E+00 -.199E+03 -.124E+01 0.398E+01 0.710E+01 0.218E-04 0.710E-04 -.234E-03
-.811E+00 0.334E+01 0.529E+03 0.795E+00 -.370E+01 -.532E+03 0.129E-01 0.279E+00 0.249E+01 0.187E-04 0.429E-04 -.106E-03
0.941E+01 0.157E+02 0.169E+03 -.919E+01 -.154E+02 -.179E+03 0.196E-01 -.380E+00 0.885E+01 -.259E-04 0.918E-04 -.206E-03
0.196E+01 0.371E+01 0.413E+03 -.198E+01 -.379E+01 -.414E+03 -.147E-01 -.309E-01 0.135E+01 -.301E-04 0.108E-03 -.169E-03
-.348E+00 0.699E+01 0.416E+03 0.308E+00 -.690E+01 -.417E+03 -.827E-02 -.334E-01 0.101E+01 -.282E-05 0.133E-03 -.165E-03
0.944E+00 0.135E+02 0.312E+03 -.971E+00 -.134E+02 -.310E+03 0.200E+00 0.307E-01 -.136E+01 -.116E-04 0.112E-03 -.216E-03
0.736E+00 0.376E+01 0.521E+03 -.629E+00 -.376E+01 -.524E+03 -.493E-01 -.965E-01 0.247E+01 -.236E-04 0.998E-04 -.135E-03
-.837E+00 -.729E+00 0.413E+03 0.873E+00 0.598E+00 -.414E+03 0.936E-01 0.755E-01 0.109E+01 -.177E-04 -.886E-05 -.212E-03
-.287E+00 0.357E+01 0.300E+03 0.445E+00 -.363E+01 -.299E+03 -.314E+00 0.296E+00 -.575E-01 -.132E-04 0.959E-04 -.204E-03
-.434E+00 0.828E+00 0.411E+03 0.508E+00 -.802E+00 -.412E+03 0.323E-02 -.236E-01 0.779E+00 0.279E-04 0.813E-04 -.183E-03
0.127E+02 -.331E+02 0.182E+03 -.118E+02 0.297E+02 -.187E+03 -.206E+00 0.487E+01 0.241E+01 0.267E-04 -.142E-04 -.247E-03
-.638E+00 -.541E-01 0.520E+03 0.735E+00 -.191E+00 -.522E+03 -.649E-01 0.144E+00 0.228E+01 0.258E-04 0.760E-06 -.163E-03
0.226E+02 -.236E+02 0.150E+03 -.203E+02 0.240E+02 -.159E+03 -.185E+01 0.343E-01 0.120E+02 -.249E-04 -.512E-04 -.268E-03
0.284E+00 -.946E+00 0.520E+03 -.354E+00 0.110E+01 -.523E+03 0.314E-01 -.984E-01 0.266E+01 -.159E-04 -.446E-04 -.167E-03
0.302E+01 -.821E+01 0.419E+03 -.297E+01 0.813E+01 -.420E+03 0.234E-01 0.142E-01 0.116E+01 0.114E-04 -.887E-04 -.259E-03
0.524E+01 -.751E+01 0.299E+03 -.495E+01 0.771E+01 -.300E+03 -.483E+00 -.294E+00 0.571E+00 -.348E-05 -.701E-04 -.271E-03
-.170E+01 -.816E+01 0.417E+03 0.165E+01 0.816E+01 -.418E+03 0.202E-01 0.554E-02 0.134E+01 -.403E-05 -.803E-04 -.288E-03
-.351E+01 -.841E+01 0.298E+03 0.249E+01 0.812E+01 -.297E+03 0.101E+01 0.556E+00 -.481E+00 0.565E-06 -.483E-04 -.287E-03
0.474E+00 -.162E+02 0.183E+03 -.202E+01 0.163E+02 -.193E+03 0.461E+00 0.221E+00 0.120E+02 -.605E-04 -.100E-03 -.317E-03
0.438E+00 -.558E+01 0.524E+03 -.445E+00 0.532E+01 -.527E+03 0.248E-01 0.188E+00 0.257E+01 0.400E-05 -.753E-04 -.172E-03
0.111E+02 -.128E+02 0.200E+03 -.116E+02 0.140E+02 -.208E+03 0.682E+00 -.768E+00 0.104E+02 -.631E-05 -.115E-03 -.195E-03
0.125E+01 -.451E+01 0.524E+03 -.121E+01 0.485E+01 -.526E+03 -.617E-01 -.247E+00 0.263E+01 0.135E-04 -.805E-04 -.165E-03
0.123E+01 0.861E+00 0.423E+03 -.118E+01 -.103E+01 -.424E+03 -.842E-01 0.904E-01 0.118E+01 -.232E-04 -.787E-04 -.236E-03
0.527E+01 -.492E+01 0.309E+03 -.406E+01 0.553E+01 -.309E+03 -.115E+01 -.376E+00 -.472E+00 0.209E-04 -.127E-03 -.256E-03
0.272E+01 -.200E+01 0.429E+03 -.276E+01 0.229E+01 -.430E+03 0.183E-01 -.201E+00 0.122E+01 -.313E-04 -.804E-04 -.221E-03
0.346E+01 -.120E+02 0.316E+03 -.386E+01 0.120E+02 -.315E+03 0.548E+00 -.232E+00 -.105E+01 -.332E-04 -.103E-03 -.269E-03
-.102E+02 0.191E+02 0.211E+03 0.786E+01 -.175E+02 -.217E+03 0.202E+01 -.374E+01 0.349E+01 -.959E-04 0.104E-04 -.177E-03
0.173E+01 -.173E+00 0.528E+03 -.176E+01 0.219E+00 -.531E+03 0.520E-01 -.120E+00 0.248E+01 -.346E-04 -.717E-04 -.134E-03
0.423E+01 0.438E+02 0.189E+03 -.329E+01 -.407E+02 -.195E+03 -.190E+01 -.322E+01 0.453E+01 0.336E-04 0.808E-04 -.217E-03
-.119E+01 0.131E+01 0.527E+03 0.116E+01 -.132E+01 -.530E+03 -.509E-01 0.156E+00 0.248E+01 0.183E-04 -.433E-04 -.134E-03
-.217E+01 0.728E+01 0.416E+03 0.223E+01 -.724E+01 -.417E+03 -.580E-01 0.126E-01 0.110E+01 0.807E-04 0.159E-03 -.210E-03
-.526E+01 0.138E+02 0.306E+03 0.541E+01 -.138E+02 -.306E+03 -.280E+00 0.204E+00 0.356E-01 0.274E-04 0.850E-04 -.262E-03
0.214E+01 0.802E+01 0.418E+03 -.222E+01 -.801E+01 -.419E+03 -.822E-01 0.531E-01 0.100E+01 -.552E-04 0.932E-04 -.231E-03
0.303E+01 0.682E+01 0.309E+03 -.296E+01 -.673E+01 -.307E+03 0.155E+00 -.362E+00 -.949E+00 -.223E-04 0.162E-04 -.257E-03
-.198E+02 -.149E+01 0.161E+03 0.192E+02 0.562E+00 -.170E+03 0.155E+00 0.178E+01 0.732E+01 0.217E-05 0.119E-03 -.193E-03
-.262E+00 0.491E+01 0.523E+03 0.238E+00 -.493E+01 -.525E+03 0.829E-01 -.101E+00 0.236E+01 0.103E-04 0.131E-03 -.144E-03
0.148E+02 0.321E+02 0.171E+03 -.121E+02 -.300E+02 -.178E+03 -.220E+01 -.390E+01 0.654E+01 0.503E-04 0.144E-03 -.170E-03
-.105E+01 0.460E+01 0.523E+03 0.104E+01 -.475E+01 -.525E+03 -.536E-01 0.211E+00 0.255E+01 0.347E-04 0.154E-03 -.126E-03
-.602E+01 0.694E+01 0.296E+03 0.521E+01 -.733E+01 -.295E+03 0.100E+01 0.189E+00 -.139E+01 0.367E-04 0.145E-03 -.191E-03
0.331E+00 0.197E+01 0.519E+03 -.437E+00 -.176E+01 -.522E+03 0.337E-01 -.107E+00 0.248E+01 -.569E-05 0.944E-04 -.160E-03
0.210E+00 -.299E+01 0.298E+03 -.529E-01 0.313E+01 -.297E+03 -.344E+00 0.103E+00 -.286E+00 0.197E-04 0.976E-05 -.261E-03
-.879E+00 -.440E+01 0.521E+03 0.949E+00 0.432E+01 -.524E+03 -.108E+00 0.157E+00 0.271E+01 0.943E-06 -.688E-04 -.188E-03
-.590E+01 -.141E+02 0.311E+03 0.566E+01 0.136E+02 -.311E+03 0.236E-01 0.597E+00 -.152E-01 0.143E-06 -.789E-04 -.318E-03
-.217E+00 -.279E+01 0.530E+03 0.211E+00 0.287E+01 -.533E+03 -.115E-01 0.163E-01 0.278E+01 -.982E-05 -.713E-04 -.130E-03
0.665E+01 0.867E+01 0.325E+03 -.577E+01 -.848E+01 -.325E+03 -.865E+00 -.308E+00 0.404E+00 0.367E-05 -.404E-04 -.269E-03
0.158E+01 0.508E+01 0.526E+03 -.150E+01 -.488E+01 -.529E+03 -.108E+00 -.126E+00 0.239E+01 -.475E-04 0.862E-04 -.127E-03
0.938E+01 0.101E+02 0.297E+03 -.809E+01 -.946E+01 -.296E+03 -.129E+01 -.467E+00 0.112E+00 -.312E-04 0.127E-03 -.204E-03
-.562E+01 0.502E+02 -.359E+03 0.184E+02 -.745E+02 0.372E+03 -.138E+02 0.241E+02 -.116E+02 0.756E-04 -.868E-04 -.327E-03
0.373E+02 -.330E+02 -.288E+03 -.498E+02 0.333E+02 0.274E+03 0.130E+02 -.107E+00 0.158E+02 -.732E-05 0.303E-03 -.227E-03
-.274E+02 0.337E+02 -.313E+03 0.491E+02 -.346E+02 0.319E+03 -.235E+02 0.993E+00 -.514E+01 0.832E-04 0.127E-03 -.154E-03
0.322E+02 0.285E+02 -.268E+03 -.477E+02 -.344E+02 0.258E+03 0.170E+02 0.743E+01 0.111E+02 0.838E-04 0.284E-05 -.321E-03
-.423E+02 0.694E+01 -.431E+03 0.466E+02 0.209E+01 0.438E+03 -.144E+01 -.939E+01 -.856E+01 -.105E-04 0.195E-03 -.817E-04
-.374E+02 0.818E+02 -.258E+03 0.465E+02 -.893E+02 0.244E+03 -.870E+01 0.709E+01 0.167E+02 0.421E-05 0.255E-04 -.397E-03
-.136E+02 -.285E+02 -.363E+03 0.142E+01 0.189E+02 0.374E+03 0.133E+02 0.119E+02 -.102E+02 0.113E-03 -.223E-03 -.346E-03
-.473E+02 -.358E+02 -.284E+03 0.584E+02 0.604E+02 0.290E+03 -.109E+02 -.261E+02 -.534E+01 0.103E-03 0.914E-04 -.321E-03
-.136E+02 0.226E+02 -.243E+03 0.211E+02 -.379E+02 0.233E+03 -.738E+01 0.169E+02 0.974E+01 0.164E-03 -.219E-03 -.592E-03
0.609E+01 -.720E+02 -.329E+03 -.743E+01 0.793E+02 0.338E+03 0.106E+01 -.693E+01 -.783E+01 0.318E-04 -.228E-04 -.483E-03
-.471E+02 -.488E+02 -.262E+03 0.542E+02 0.621E+02 0.247E+03 -.730E+01 -.148E+02 0.169E+02 0.162E-03 -.166E-03 -.440E-03
-.308E+02 -.685E+01 -.280E+03 0.301E+02 0.116E+02 0.272E+03 0.173E+01 -.495E+01 0.831E+01 0.525E-04 0.342E-04 -.390E-03
0.447E+02 -.353E+02 -.260E+03 -.460E+02 0.349E+02 0.259E+03 0.170E+01 0.548E-01 0.706E+00 -.168E-03 -.151E-03 -.462E-03
-.617E+00 -.443E+02 -.304E+03 0.489E+01 0.398E+02 0.304E+03 -.526E+01 0.488E+01 0.825E-01 -.512E-04 -.341E-04 -.406E-03
-.487E+02 -.858E+02 -.274E+03 0.537E+02 0.100E+03 0.261E+03 -.505E+01 -.154E+02 0.149E+02 0.869E-05 0.280E-04 -.520E-03
-.111E+02 0.460E+02 -.277E+03 0.237E+02 -.589E+02 0.271E+03 -.142E+02 0.140E+02 0.525E+01 -.494E-04 0.140E-03 -.259E-03
0.399E+02 -.142E+02 -.308E+03 -.549E+02 0.131E+02 0.298E+03 0.166E+02 0.201E+01 0.120E+02 0.157E-04 0.200E-03 -.141E-03
-.312E+02 -.136E+02 -.282E+03 0.332E+02 0.250E+02 0.271E+03 -.954E+00 -.124E+02 0.122E+02 -.592E-05 0.222E-03 -.211E-03
-.248E+02 0.928E+02 -.283E+03 0.416E+02 -.105E+03 0.276E+03 -.193E+02 0.123E+02 0.726E+01 -.667E-04 0.137E-03 -.171E-03
0.393E+02 0.323E+02 -.222E+03 -.605E+02 -.303E+02 0.215E+03 0.232E+02 -.228E+01 0.764E+01 0.348E-04 0.883E-04 -.275E-03
-.587E+02 0.604E+02 -.298E+03 0.695E+02 -.635E+02 0.305E+03 -.106E+02 0.250E+01 -.695E+01 0.140E-04 0.663E-04 -.203E-03
0.390E+02 0.624E+02 -.122E+03 -.420E+02 -.811E+02 0.115E+03 0.353E+01 0.196E+02 0.639E+01 -.418E-04 -.438E-04 -.344E-03
-.101E+02 -.527E+02 -.180E+03 0.532E+01 0.517E+02 0.173E+03 0.477E+01 0.293E+01 0.557E+01 -.198E-03 -.341E-03 -.724E-03
-.620E+02 -.515E+02 -.183E+03 0.852E+02 0.648E+02 0.185E+03 -.278E+02 -.125E+02 -.272E+00 -.863E-04 -.318E-03 -.428E-03
0.510E+01 0.841E+02 -.259E+03 0.562E+01 -.952E+02 0.244E+03 -.114E+02 0.116E+02 0.172E+02 -.299E-04 0.398E-04 -.218E-03
0.973E+02 -.827E+00 -.324E+03 -.125E+03 0.387E+01 0.335E+03 0.285E+02 -.225E+01 -.102E+02 -.159E-03 0.319E-04 -.162E-03
0.516E+02 0.563E+02 -.261E+03 -.501E+02 -.753E+02 0.257E+03 -.116E+01 0.200E+02 0.423E+01 0.579E-04 -.209E-03 -.353E-03
0.497E+02 -.102E+03 -.259E+03 -.618E+02 0.110E+03 0.258E+03 0.123E+02 -.902E+01 0.167E+00 -.320E-04 -.151E-03 -.334E-03
-.189E+02 -.371E+02 -.214E+03 0.310E+02 0.478E+02 0.204E+03 -.129E+02 -.116E+02 0.105E+02 -.887E-04 -.215E-03 -.335E-03
-.153E+01 0.238E+02 -.428E+03 0.817E+01 -.357E+02 0.436E+03 -.276E+01 0.102E+02 -.930E+01 0.965E-04 -.867E-04 -.381E-03
0.228E+02 -.215E+02 -.286E+03 -.319E+02 0.184E+02 0.272E+03 0.921E+01 0.332E+01 0.151E+02 0.246E-05 0.698E-04 -.289E-03
-.139E+02 -.329E+02 -.294E+03 0.130E+02 0.425E+02 0.286E+03 0.168E+01 -.106E+02 0.877E+01 -.456E-04 -.117E-03 -.412E-03
-.529E+01 0.297E+01 -.283E+03 0.169E+02 0.569E+00 0.283E+03 -.130E+02 -.427E+01 0.253E+00 -.307E-05 0.229E-03 -.257E-03
0.574E+02 0.346E+02 -.294E+03 -.750E+02 -.401E+02 0.287E+03 0.196E+02 0.668E+01 0.797E+01 -.482E-04 0.186E-03 -.172E-03
0.117E+01 -.316E+02 -.308E+03 -.968E+01 0.500E+02 0.312E+03 0.996E+01 -.196E+02 -.374E+01 -.453E-05 0.171E-03 -.219E-03
-.141E+02 0.276E+02 -.226E+03 0.222E+02 -.156E+02 0.219E+03 -.793E+01 -.131E+02 0.584E+01 -.337E-05 0.354E-05 -.207E-03
-.117E+03 0.201E+03 -.695E+03 0.123E+03 -.230E+03 0.696E+03 -.508E+01 0.291E+02 -.284E+01 -.839E-04 -.212E-03 -.917E-04
0.238E+02 0.658E+00 -.427E+03 -.227E+02 -.582E-01 0.425E+03 -.367E+01 0.119E+01 0.797E+00 0.366E-04 -.750E-06 -.120E-03
-.203E+02 0.167E+02 -.423E+03 0.190E+02 -.181E+02 0.421E+03 0.103E+01 -.166E+00 0.889E+00 0.559E-04 -.199E-04 -.214E-03
-.617E+01 -.193E+02 -.419E+03 0.749E+01 0.175E+02 0.416E+03 -.947E+00 0.135E+01 0.117E+01 0.615E-04 -.624E-04 -.212E-03
0.275E+00 -.836E+01 -.426E+03 0.942E+00 0.926E+01 0.423E+03 -.414E+00 -.112E+00 0.757E+00 -.213E-04 0.717E-04 -.160E-03
0.294E+01 -.352E+02 -.417E+03 -.209E+01 0.347E+02 0.414E+03 -.564E+00 0.692E+00 0.491E+00 -.477E-04 -.893E-05 -.146E-03
0.847E+01 -.402E+01 -.356E+03 -.932E+01 0.654E+01 0.352E+03 -.790E+00 -.239E+01 0.406E+01 0.855E-05 0.338E-04 -.136E-03
0.266E+01 0.363E+01 -.423E+03 -.218E+01 -.390E+01 0.420E+03 -.278E+00 0.346E+00 0.165E+00 0.205E-05 0.122E-03 -.187E-04
0.217E+01 0.751E+01 -.362E+03 -.313E+01 -.886E+01 0.358E+03 0.170E-02 0.204E+01 0.488E+01 0.177E-04 0.674E-04 -.733E-04
-.230E+01 0.370E+02 -.412E+03 0.213E+01 -.372E+02 0.411E+03 -.471E+00 0.213E+00 -.135E+01 -.255E-04 0.158E-05 -.696E-04
-.174E+02 0.309E+02 -.332E+03 0.220E+02 -.330E+02 0.321E+03 -.485E+01 0.156E+01 0.998E+01 -.338E-05 -.115E-03 -.100E-03
-.525E+02 -.549E+02 -.254E+03 0.490E+02 0.515E+02 0.249E+03 0.508E+01 0.108E+01 0.566E+01 -.575E-04 -.103E-03 -.136E-03
-.153E+02 -.212E+02 -.332E+03 0.173E+02 0.232E+02 0.328E+03 -.141E+01 -.177E+01 0.412E+01 0.982E-05 -.452E-04 -.247E-03
0.183E+02 0.332E+02 -.403E+03 -.193E+02 -.363E+02 0.401E+03 0.672E+00 0.168E+01 -.322E-01 -.406E-05 0.557E-04 -.130E-03
0.472E+02 0.542E+01 -.268E+03 -.456E+02 -.345E+01 0.267E+03 -.200E+01 -.130E+01 -.744E+00 -.147E-03 -.618E-04 -.114E-03
0.296E+02 -.294E+02 -.409E+03 -.296E+02 0.292E+02 0.408E+03 -.237E+00 0.626E+00 0.555E+00 0.690E-05 -.108E-03 -.176E-03
0.130E+02 -.181E+02 -.334E+03 -.125E+02 0.193E+02 0.330E+03 -.445E+00 -.181E+01 0.317E+01 -.549E-04 -.995E-04 -.177E-03
-.119E+02 -.193E+02 -.424E+03 0.125E+02 0.205E+02 0.421E+03 0.734E+00 0.354E+00 0.147E+01 0.940E-05 -.460E-04 -.122E-03
0.541E+01 -.164E+00 -.366E+03 -.586E+01 -.258E+01 0.360E+03 -.570E+00 0.151E+01 0.653E+01 0.158E-04 0.915E-04 -.866E-04
0.296E+01 0.963E+01 -.413E+03 -.365E+01 -.950E+01 0.413E+03 0.753E+00 -.190E-01 -.316E+01 -.290E-04 0.127E-03 -.869E-04
0.112E+02 0.248E+02 -.375E+03 -.104E+02 -.250E+02 0.370E+03 -.125E+01 0.788E+00 0.749E+01 -.104E-04 0.371E-04 -.774E-04
-.508E+01 0.138E+02 -.350E+03 0.404E+01 -.161E+02 0.343E+03 0.885E+00 -.370E+00 0.597E+01 -.204E-05 0.151E-03 -.100E-03
0.930E+01 0.139E+02 -.364E+03 -.597E+01 -.172E+02 0.356E+03 -.296E+01 0.241E+01 0.873E+01 0.323E-04 0.380E-04 -.190E-03
0.176E+01 -.491E+01 -.344E+03 0.539E-01 0.890E+01 0.338E+03 -.692E+00 -.319E+01 0.578E+01 0.797E-04 -.122E-03 -.199E-03
0.273E+02 -.186E+02 -.349E+03 -.247E+02 0.200E+02 0.343E+03 -.743E+01 0.831E+00 0.644E+01 0.205E-04 -.239E-04 -.182E-03
-.447E+01 -.425E+00 -.259E+03 0.449E+01 0.414E+00 0.259E+03 -.336E-01 0.695E-02 -.135E+00 -.108E-03 -.150E-03 0.250E-03
0.144E+03 -.427E+02 -.590E+03 -.146E+03 0.437E+02 0.592E+03 0.194E+01 -.963E+00 -.153E+01 -.369E-04 -.924E-04 -.276E-04
0.161E+02 -.922E+02 -.499E+03 -.159E+02 0.936E+02 0.507E+03 0.173E+00 -.332E+01 -.278E+01 -.132E-03 -.140E-03 0.567E-04
-.104E+03 0.675E+01 -.650E+03 0.107E+03 -.834E+01 0.651E+03 -.217E+01 0.210E+01 -.910E+00 -.344E-04 -.141E-03 0.611E-04
0.436E+02 -.299E+02 -.660E+02 -.483E+02 0.330E+02 0.661E+02 0.462E+01 -.302E+01 -.123E+00 -.377E-04 -.190E-04 0.604E-04
0.993E+01 0.505E+02 -.764E+02 -.111E+02 -.557E+02 0.781E+02 0.112E+01 0.515E+01 -.169E+01 -.155E-04 -.415E-04 0.521E-04
-.211E+02 0.122E+01 -.289E+02 0.231E+02 -.136E+01 0.237E+02 -.198E+01 0.140E+00 0.514E+01 -.444E-04 -.582E-04 0.469E-04
0.462E+02 0.569E+02 -.153E+03 -.485E+02 -.622E+02 0.154E+03 0.177E+01 0.543E+01 -.965E+00 0.102E-04 -.127E-04 -.354E-04
0.598E+02 -.443E+02 -.123E+03 -.662E+02 0.494E+02 0.119E+03 0.452E+01 -.392E+01 0.257E+01 0.268E-05 -.355E-04 -.249E-04
0.741E+01 -.389E+02 -.190E+03 -.623E+01 0.419E+02 0.195E+03 -.253E+01 -.222E+01 -.495E+01 0.996E-05 -.278E-04 -.303E-04
-.123E+02 -.725E+02 -.111E+03 0.131E+02 0.789E+02 0.111E+03 -.796E+00 -.511E+01 0.122E+01 -.566E-04 -.568E-04 0.181E-04
0.481E+02 0.154E+02 -.105E+03 -.513E+02 -.170E+02 0.104E+03 0.110E+01 0.118E+01 -.257E+00 -.388E-04 -.291E-04 -.141E-04
-.370E+02 -.222E+02 -.877E+02 0.408E+02 0.245E+02 0.911E+02 -.377E+01 -.226E+01 -.337E+01 -.123E-04 -.301E-04 0.902E-04
-.287E+02 -.602E+02 -.169E+03 0.304E+02 0.665E+02 0.173E+03 -.906E+00 -.548E+01 -.247E+01 -.412E-04 -.632E-04 -.224E-04
0.200E+02 0.461E+02 -.183E+03 -.221E+02 -.493E+02 0.186E+03 0.364E+01 0.298E+01 -.295E+01 0.109E-04 -.150E-04 -.275E-04
-.704E+02 0.350E+02 -.146E+03 0.787E+02 -.400E+02 0.144E+03 -.557E+01 0.387E+01 0.159E+01 -.361E-04 -.254E-04 0.979E-06
-----------------------------------------------------------------------------------------------
0.580E+02 -.267E+02 -.371E+03 0.298E-12 0.206E-12 0.179E-11 -.581E+02 0.269E+02 0.371E+03 -.755E-03 -.112E-02 -.285E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.745225 0.036787 0.137119
-2.39143 18.28492 10.79530 0.271094 -0.157833 3.054081
8.90215 15.88120 8.06106 0.065213 0.028530 -0.040110
0.13751 17.08306 8.06106 -0.102728 0.093891 -0.097715
-0.53805 18.88584 9.42818 0.231889 -0.529825 -0.042130
-1.04031 14.67935 10.79530 0.035207 -0.398278 -0.804091
-1.71587 16.48213 6.69394 0.052793 -0.051144 -0.036193
7.72433 13.47749 10.79530 -0.126101 -1.339675 -0.057564
6.54652 11.07378 8.06106 0.083663 0.088582 -0.102750
10.25328 12.27563 8.06106 0.010244 0.031671 -0.067503
9.57771 14.07842 9.42818 0.005644 -0.252143 0.211929
9.07546 9.87192 10.79530 -1.323701 0.379964 -1.871430
8.39990 11.67470 6.69394 0.040183 -0.171301 0.062017
5.36870 8.67006 10.79530 0.078359 -0.527187 -0.991991
4.19088 6.26635 8.06106 -0.042748 -0.106502 -0.123614
7.89764 7.46821 8.06106 0.011095 -0.062041 0.028036
7.22208 9.27099 9.42818 0.209424 0.410644 -0.285346
6.71982 5.06449 10.79530 -0.966743 0.720373 1.071673
6.04426 6.86728 6.69394 -0.002492 -0.080092 -0.029972
3.01306 3.86264 10.79530 0.244038 -0.063516 -1.177269
1.83524 1.45892 8.06106 -0.028635 -0.113834 0.065757
5.54200 2.66078 8.06106 -0.046674 0.058704 -0.038218
4.86644 4.46357 9.42818 0.173366 0.046582 -0.117878
3.68862 2.05985 6.69394 0.058152 -0.094346 -0.044926
3.84427 18.28492 8.06106 0.130024 -0.056551 -0.046195
6.21756 0.85800 9.42818 -0.154829 0.230384 0.104940
10.59988 0.25707 8.06106 0.078599 0.001129 -0.146894
6.37321 17.08306 10.79530 0.677987 1.488796 -2.546920
5.69765 18.88584 6.69394 0.032815 -0.102475 0.023171
2.66645 15.88120 10.79530 0.374399 0.429845 2.440149
1.99089 17.68399 6.69394 -0.037854 0.053799 -0.064378
1.48863 13.47749 8.06106 0.082435 -0.062421 -0.014687
0.81307 15.28027 9.42818 -0.194924 -0.097254 0.129266
5.19539 14.67935 8.06106 -0.027880 0.002019 0.059245
4.51983 16.48213 9.42818 -0.015562 0.269791 -0.034006
4.01758 12.27563 10.79530 -1.083852 0.373028 2.097205
3.34201 14.07842 6.69394 0.019030 -0.069556 -0.096021
0.31082 11.07378 10.79530 0.156216 0.415383 2.516896
-0.36475 12.87656 6.69394 -0.024076 0.087693 -0.067298
-0.86700 8.67006 8.06106 -0.035466 -0.078753 0.022988
-1.54256 10.47285 9.42818 0.062619 0.229612 0.065092
2.83976 9.87192 8.06106 -0.022232 0.082381 0.056216
2.16420 11.67470 9.42818 0.148854 -0.255488 -0.030544
1.66194 7.46821 10.79530 -0.361737 -2.192431 -2.427372
0.98638 9.27099 6.69394 0.022542 -0.075224 -0.045859
10.42658 6.26635 10.79530 -0.959971 -0.116971 -1.752503
9.75102 8.06914 6.69394 -0.080789 0.152308 -0.091952
9.24876 3.86264 8.06106 0.000442 0.055341 -0.035878
8.57320 5.66542 9.42818 -0.128393 0.219537 0.464577
0.48412 5.06449 8.06106 -0.164854 0.066122 -0.099079
-0.19144 6.86728 9.42818 0.230136 -0.276383 0.154175
11.77770 2.66078 10.79530 -0.461906 0.854726 -0.986944
11.10214 4.46357 6.69394 0.059010 -0.115864 -0.023100
8.07094 1.45892 10.79530 0.438912 -1.784599 -1.119843
7.39538 3.26171 6.69394 -0.055516 0.059308 -0.057005
9.92432 2.05985 9.42818 0.192482 -0.199836 0.009825
-0.01814 0.85800 6.69394 -0.071196 0.106218 -0.062927
8.22659 17.68399 9.42818 -0.186525 0.241045 0.237498
7.04877 15.28027 6.69394 -0.036932 0.077673 -0.083188
5.87095 12.87656 9.42818 -0.217466 0.140937 0.198145
4.69314 10.47285 6.69394 -0.016663 0.088578 -0.102429
3.51532 8.06914 9.42818 0.016685 -0.116507 0.008583
2.33750 5.66542 6.69394 -0.023770 0.067787 -0.001288
1.15968 3.26171 9.42818 -0.003394 0.172605 0.255981
6.68032 16.36968 12.22504 -1.047745 -0.181962 1.116780
7.58889 18.90585 12.15408 0.562127 0.179057 2.124340
8.92331 2.01242 12.11819 -1.755964 0.069190 0.756339
9.88632 4.51067 12.12797 1.453009 1.443708 0.835615
11.36863 2.44368 12.45560 2.940223 -0.357298 -1.548624
8.17101 6.84203 12.14954 0.326782 -0.447402 2.170481
9.10133 9.20557 12.30007 1.078265 2.312519 0.415865
10.67356 7.28086 12.11367 0.166254 -1.500031 0.585432
7.42747 11.65710 12.11151 0.097305 1.542631 0.019442
8.34747 14.13149 12.18150 -0.276342 0.403155 1.278715
9.90360 12.07227 12.15151 -0.234118 -1.527769 1.755905
9.17627 16.90902 12.11890 1.056333 -0.226134 0.556983
3.04456 13.21576 12.09401 0.384924 -0.438250 -0.314025
3.89138 15.69804 12.11115 -0.990685 0.390883 0.363559
5.49695 13.67501 12.14284 -0.055857 -1.074367 1.581650
2.21854 18.06016 12.08665 -1.629731 1.071372 -0.864657
6.24478 1.28995 12.14215 1.662451 0.872683 1.744796
4.76137 18.49878 12.12689 1.052054 -1.084612 0.879512
4.48733 3.61994 12.11344 -2.497951 0.275287 0.529617
5.49782 6.08676 12.10599 2.011943 -0.250057 0.051924
7.03424 4.07786 12.12157 0.176219 -0.569934 0.302120
3.80431 8.44216 12.09338 0.545346 0.902004 -0.877998
4.66420 10.97375 12.07095 -0.038261 1.980268 -1.317748
6.66339 8.72416 11.96065 -4.503372 0.781542 0.821994
0.10450 5.23695 12.15029 -0.668584 0.486183 1.784872
0.98597 7.72925 12.26880 1.123488 0.791626 1.293665
-0.61247 10.04892 12.11440 0.379099 0.918131 0.403299
0.27123 12.46872 12.09421 0.258004 -0.254497 -0.472972
1.82626 10.48564 12.12518 -0.702844 -0.919589 0.954343
-1.48534 14.87378 12.45680 3.875037 -1.712743 -1.830423
-0.48840 17.30569 12.14936 0.046064 0.274497 1.818599
1.11850 15.29478 12.12869 0.782468 -0.982763 1.168060
0.86320 0.38712 12.08713 -1.344462 -0.730713 -0.701163
1.84224 2.90255 12.12539 2.004774 1.220429 1.034671
3.42319 0.86459 12.09724 1.451886 -1.177743 0.336224
2.62168 5.67215 12.09627 0.173216 -1.177299 -0.505897
4.78548 8.15961 14.36518 0.872071 0.856178 -2.011294
10.07251 3.01060 13.40840 -2.630803 1.785627 -0.362228
9.30800 7.78924 13.39825 -0.291891 -1.532419 -1.592890
8.56971 12.59661 13.38845 0.374412 -0.510457 -1.964803
7.80631 17.43787 13.38769 0.804389 0.794982 -2.151778
4.15419 14.21279 13.38255 0.277241 0.128834 -2.429636
5.07141 16.89508 12.94613 -1.643395 0.134437 0.123505
3.39112 19.02318 13.37612 0.208310 0.081595 -2.737360
7.36077 2.47706 12.95847 -0.955595 0.688353 0.648611
5.66107 4.59957 13.40063 -0.645741 0.043150 -1.773074
6.65019 7.21803 12.93271 -0.257108 -0.482940 -0.763646
4.72573 9.58198 13.07430 1.586364 -2.354789 0.449346
5.89109 12.10370 12.92248 0.675092 0.193322 -0.493856
1.25260 6.17284 13.39431 -0.300721 -1.407719 -1.955787
2.21989 8.89370 12.91315 -0.379577 0.665610 -0.992222
0.49868 11.01270 13.40619 -0.225463 0.418884 -1.064458
1.45631 13.66934 12.90481 0.056419 -0.634287 -1.646215
-0.25264 15.84129 13.39632 1.327319 1.583188 -1.588300
0.66801 18.44988 12.94252 -1.020258 -1.236335 0.135190
2.02182 1.39405 13.39146 0.063975 0.109502 -2.324735
2.97391 4.07817 13.02636 -0.433464 0.652509 2.650953
11.78612 0.82276 12.92916 -0.149118 -2.649238 -0.295393
11.07040 5.62701 12.96522 0.367964 -0.867633 0.993592
10.30661 10.50570 12.93873 1.122224 0.799118 -0.193355
9.49924 15.29710 12.93006 -4.763978 2.145165 0.329570
6.60159 9.21664 22.53089 -0.008819 -0.004566 -0.014671
2.77375 9.48865 16.06073 -0.119012 0.061418 -0.175506
4.06149 9.34582 15.07155 0.422967 -1.940584 5.145830
4.77526 9.03847 16.41071 0.536895 0.515496 0.587495
5.68503 9.81552 22.55343 -0.050485 0.035891 0.008396
6.37947 8.19754 22.86389 -0.009843 -0.060985 0.024323
6.99434 9.18902 21.50895 0.030485 -0.002181 -0.060051
2.44929 8.46091 16.23773 -0.534806 0.088305 -0.076377
2.05271 10.10157 15.62937 -1.889488 1.197359 -1.102601
3.21955 9.89983 16.95880 -1.344250 0.702393 0.394829
4.28501 10.31924 14.59321 0.008123 1.331142 0.953247
3.07920 8.87452 14.41987 -2.089366 -0.380637 -1.849060
7.34655 9.66433 23.19637 0.047142 0.027459 0.043486
4.91878 9.99234 16.85833 0.838391 0.794550 1.162184
4.03996 8.44823 16.99130 1.544752 -0.259001 0.123057
5.61334 8.49071 16.20111 2.684127 -1.126441 -0.015163
-----------------------------------------------------------------------------------
total drift: -0.123594 0.142967 -0.052014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -750.3031897623 eV
energy without entropy= -750.2915746355 energy(sigma->0) = -750.29931805
d Force = 0.8996876E+01[-0.214E+01, 0.201E+02] d Energy = 0.9554744E+01-0.558E+00
d Force =-0.7044337E+03[-0.678E+03,-0.731E+03] d Ewald =-0.6944073E+03-0.100E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1377220E+00 (-0.6179535E+01)
number of electron 577.9999693 magnetization
augmentation part 7.8884460 magnetization
free energy = -0.750165464033E+03 energy without entropy= -0.750163930988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.2479055E+00 (-0.2699566E+00)
number of electron 577.9999693 magnetization
augmentation part 7.9082131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
0.8362
free energy = -0.750413369546E+03 energy without entropy= -0.750404810557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1058430E-01 (-0.8460930E-02)
number of electron 577.9999693 magnetization
augmentation part 7.8933530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
0.9977 0.9977
free energy = -0.750402785251E+03 energy without entropy= -0.750407179028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.3060933E-02 (-0.1220919E-01)
number of electron 577.9999693 magnetization
augmentation part 7.9069579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
1.5763 1.0977 0.3194
free energy = -0.750405846184E+03 energy without entropy= -0.750392638668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.1366037E-01 (-0.6143625E-02)
number of electron 577.9999693 magnetization
augmentation part 7.8937149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9852
1.8915 1.0215 0.7432 0.2847
free energy = -0.750392185810E+03 energy without entropy= -0.750389583467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.6810139E-03 (-0.1594985E-02)
number of electron 577.9999693 magnetization
augmentation part 7.8804036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
1.8850 0.9556 0.6020 0.5047 0.2874
free energy = -0.750392866824E+03 energy without entropy= -0.750389400833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) : 0.4568971E-03 (-0.1930536E-03)
number of electron 577.9999693 magnetization
augmentation part 7.8815708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
1.8852 0.9083 0.9083 0.8768 0.2889 0.4137
free energy = -0.750392409927E+03 energy without entropy= -0.750388407790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1117659E-03 (-0.1756784E-03)
number of electron 577.9999693 magnetization
augmentation part 7.8875101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
2.0151 1.0067 1.0067 0.8342 0.8342 0.2864 0.3848
free energy = -0.750392298161E+03 energy without entropy= -0.750388068321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.3607632E-04 (-0.3160157E-04)
number of electron 577.9999693 magnetization
augmentation part 7.8885160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
2.0653 1.2181 1.2181 0.8629 0.8629 0.6300 0.2871 0.3907
free energy = -0.750392334237E+03 energy without entropy= -0.750388301040E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.6227820E-06 (-0.7956776E-05)
number of electron 577.9999693 magnetization
augmentation part 7.8885160 magnetization
free energy = -0.750392334860E+03 energy without entropy= -0.750388273606E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7717 2 -92.8778 3 -91.1356 4 -91.0735 5 -91.2543
6 -92.9956 7 -91.3457 8 -92.8576 9 -91.0793 10 -91.0933
11 -91.3198 12 -92.8094 13 -91.3956 14 -93.0522 15 -91.0847
16 -91.1040 17 -91.3639 18 -92.6081 19 -91.3319 20 -93.0479
21 -91.1476 22 -91.0628 23 -91.2052 24 -91.3523 25 -91.1046
26 -91.4558 27 -91.0505 28 -92.7850 29 -91.3618 30 -93.0887
31 -91.3105 32 -91.1154 33 -91.5891 34 -91.1106 35 -91.3742
36 -92.8795 37 -91.3133 38 -92.7806 39 -91.3193 40 -91.1137
41 -91.3756 42 -91.0859 43 -91.2200 44 -92.8597 45 -91.3478
46 -92.7074 47 -91.3532 48 -91.1171 49 -91.3758 50 -91.0790
51 -91.2346 52 -92.9688 53 -91.3429 54 -92.8907 55 -91.3410
56 -91.2805 57 -91.3295 58 -91.4056 59 -91.3428 60 -91.4152
61 -91.2975 62 -91.5567 63 -91.3404 64 -91.4893 65 -79.4493
66 -77.1356 67 -79.0637 68 -77.6810 69 -79.9276 70 -76.9161
71 -79.4987 72 -78.7871 73 -77.7978 74 -79.0498 75 -77.2593
76 -77.7123 77 -78.3247 78 -78.4869 79 -77.4351 80 -78.3288
81 -77.8701 82 -77.4934 83 -78.0278 84 -78.1464 85 -78.8104
86 -78.4720 87 -79.3566 88 -78.7545 89 -76.9687 90 -79.5638
91 -78.0723 92 -78.2219 93 -77.9677 94 -79.9620 95 -77.1786
96 -78.1242 97 -78.5806 98 -78.1751 99 -78.6986 100 -78.0264
101 -78.2151 102 -83.0149 103 -82.7157 104 -82.6977 105 -82.7621
106 -82.7804 107 -83.0856 108 -82.6992 109 -83.0802 110 -82.9691
111 -82.7492 112 -83.8786 113 -82.3637 114 -82.7701 115 -82.7523
116 -82.7297 117 -82.9427 118 -82.9235 119 -82.7508 120 -83.1058
121 -82.9281 122 -82.9124 123 -82.6462 124 -82.9586 125 -83.0266
126 -55.5079 127 -57.3264 128 -59.5019 129 -56.6278 130 -39.0593
131 -39.0473 132 -39.0753 133 -40.7448 134 -40.9615 135 -40.7300
136 -43.1809 137 -40.9997 138 -39.0432 139 -40.5551 140 -40.3488
141 -40.3553
E-fermi : -2.1626 XC(G=0): -3.2194 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1060 2.00000
2 -24.0893 2.00000
3 -23.7343 2.00000
4 -23.6504 2.00000
5 -23.6296 2.00000
6 -23.1687 2.00000
7 -23.1427 2.00000
8 -23.0525 2.00000
9 -22.8135 2.00000
10 -22.7856 2.00000
11 -22.7678 2.00000
12 -22.7439 2.00000
13 -22.3891 2.00000
14 -22.3273 2.00000
15 -22.2074 2.00000
16 -22.0008 2.00000
17 -21.8819 2.00000
18 -21.8701 2.00000
19 -21.6381 2.00000
20 -21.4997 2.00000
21 -21.3431 2.00000
22 -21.2764 2.00000
23 -21.1638 2.00000
24 -21.0761 2.00000
25 -21.0268 2.00000
26 -20.9693 2.00000
27 -20.9542 2.00000
28 -20.9098 2.00000
29 -20.8977 2.00000
30 -20.7028 2.00000
31 -20.5412 2.00000
32 -20.4135 2.00000
33 -20.2079 2.00000
34 -20.1728 2.00000
35 -20.0833 2.00000
36 -20.0794 2.00000
37 -19.9806 2.00000
38 -18.7822 2.00000
39 -15.4582 2.00000
40 -14.8332 2.00000
41 -14.4481 2.00000
42 -13.2707 2.00000
43 -13.0059 2.00000
44 -12.9818 2.00000
45 -12.5790 2.00000
46 -12.5417 2.00000
47 -12.4901 2.00000
48 -12.4051 2.00000
49 -12.3475 2.00000
50 -12.2927 2.00000
51 -12.1895 2.00000
52 -12.1257 2.00000
53 -12.0631 2.00000
54 -11.9850 2.00000
55 -11.8738 2.00000
56 -11.7386 2.00000
57 -11.7065 2.00000
58 -11.6537 2.00000
59 -11.5165 2.00000
60 -11.4612 2.00000
61 -11.4306 2.00000
62 -11.3908 2.00000
63 -11.3547 2.00000
64 -11.3314 2.00000
65 -11.2324 2.00000
66 -11.1995 2.00000
67 -11.1561 2.00000
68 -11.1102 2.00000
69 -11.0987 2.00000
70 -11.0169 2.00000
71 -10.9970 2.00000
72 -10.9625 2.00000
73 -10.8714 2.00000
74 -10.6491 2.00000
75 -10.5157 2.00000
76 -10.3757 2.00000
77 -10.3192 2.00000
78 -10.2534 2.00000
79 -10.1816 2.00000
80 -10.1572 2.00000
81 -10.1100 2.00000
82 -10.0989 2.00000
83 -9.9812 2.00000
84 -9.9326 2.00000
85 -9.8956 2.00000
86 -9.8735 2.00000
87 -9.8262 2.00000
88 -9.7407 2.00000
89 -9.7310 2.00000
90 -9.6759 2.00000
91 -9.6416 2.00000
92 -9.6307 2.00000
93 -9.5804 2.00000
94 -9.5124 2.00000
95 -9.4673 2.00000
96 -9.4349 2.00000
97 -9.4075 2.00000
98 -9.3964 2.00000
99 -9.3240 2.00000
100 -9.2655 2.00000
101 -9.2571 2.00000
102 -9.2080 2.00000
103 -9.1993 2.00000
104 -9.1198 2.00000
105 -9.0985 2.00000
106 -9.0260 2.00000
107 -8.9943 2.00000
108 -8.9442 2.00000
109 -8.8736 2.00000
110 -8.8290 2.00000
111 -8.8211 2.00000
112 -8.7439 2.00000
113 -8.7172 2.00000
114 -8.6753 2.00000
115 -8.6647 2.00000
116 -8.6061 2.00000
117 -8.5867 2.00000
118 -8.5556 2.00000
119 -8.5204 2.00000
120 -8.4495 2.00000
121 -8.4102 2.00000
122 -8.3734 2.00000
123 -8.3287 2.00000
124 -8.2834 2.00000
125 -8.2272 2.00000
126 -8.1648 2.00000
127 -8.1074 2.00000
128 -8.0774 2.00000
129 -8.0021 2.00000
130 -7.9629 2.00000
131 -7.9554 2.00000
132 -7.9169 2.00000
133 -7.8646 2.00000
134 -7.8315 2.00000
135 -7.7803 2.00000
136 -7.7473 2.00000
137 -7.7240 2.00000
138 -7.7042 2.00000
139 -7.6766 2.00000
140 -7.6350 2.00000
141 -7.6090 2.00000
142 -7.5646 2.00000
143 -7.5562 2.00000
144 -7.4966 2.00000
145 -7.4742 2.00000
146 -7.4467 2.00000
147 -7.3667 2.00000
148 -7.3512 2.00000
149 -7.3285 2.00000
150 -7.2561 2.00000
151 -7.2194 2.00000
152 -7.2106 2.00000
153 -7.1865 2.00000
154 -7.1294 2.00000
155 -7.1068 2.00000
156 -7.0670 2.00000
157 -7.0527 2.00000
158 -7.0343 2.00000
159 -6.9956 2.00000
160 -6.9182 2.00000
161 -6.9006 2.00000
162 -6.8935 2.00000
163 -6.8686 2.00000
164 -6.8563 2.00000
165 -6.8461 2.00000
166 -6.8427 2.00000
167 -6.8408 2.00000
168 -6.7731 2.00000
169 -6.7610 2.00000
170 -6.7409 2.00000
171 -6.7025 2.00000
172 -6.6348 2.00000
173 -6.5957 2.00000
174 -6.5221 2.00000
175 -6.4751 2.00000
176 -6.4607 2.00000
177 -6.4165 2.00000
178 -6.3591 2.00000
179 -6.3261 2.00000
180 -6.3234 2.00000
181 -6.2935 2.00000
182 -6.2668 2.00000
183 -6.2296 2.00000
184 -6.2038 2.00000
185 -6.1945 2.00000
186 -6.1204 2.00000
187 -6.0797 2.00000
188 -6.0416 2.00000
189 -6.0245 2.00000
190 -5.9876 2.00000
191 -5.9699 2.00000
192 -5.9388 2.00000
193 -5.9165 2.00000
194 -5.8870 2.00000
195 -5.8237 2.00000
196 -5.8129 2.00000
197 -5.7734 2.00000
198 -5.7533 2.00000
199 -5.7311 2.00000
200 -5.6989 2.00000
201 -5.6368 2.00000
202 -5.5827 2.00000
203 -5.5118 2.00000
204 -5.5093 2.00000
205 -5.4473 2.00000
206 -5.3994 2.00000
207 -5.3654 2.00000
208 -5.3037 2.00000
209 -5.2695 2.00000
210 -5.1967 2.00000
211 -5.1769 2.00000
212 -5.1509 2.00000
213 -5.0924 2.00000
214 -5.0746 2.00000
215 -5.0024 2.00000
216 -4.9833 2.00000
217 -4.9656 2.00000
218 -4.8830 2.00000
219 -4.8543 2.00000
220 -4.8145 2.00000
221 -4.7867 2.00000
222 -4.7170 2.00000
223 -4.6418 2.00000
224 -4.6292 2.00000
225 -4.5729 2.00000
226 -4.5233 2.00000
227 -4.5084 2.00000
228 -4.4749 2.00000
229 -4.4518 2.00000
230 -4.4348 2.00000
231 -4.4303 2.00000
232 -4.4245 2.00000
233 -4.3737 2.00000
234 -4.3413 2.00000
235 -4.3370 2.00000
236 -4.3179 2.00000
237 -4.2816 2.00000
238 -4.2648 2.00000
239 -4.2240 2.00000
240 -4.1967 2.00000
241 -4.1519 2.00000
242 -4.1385 2.00000
243 -4.1224 2.00000
244 -4.0937 2.00000
245 -4.0451 2.00000
246 -4.0168 2.00000
247 -3.9649 2.00000
248 -3.9599 2.00000
249 -3.9474 2.00000
250 -3.8976 2.00000
251 -3.8658 2.00000
252 -3.7617 2.00000
253 -3.7515 2.00000
254 -3.7388 2.00000
255 -3.7200 2.00000
256 -3.5485 2.00000
257 -3.4914 2.00000
258 -3.3732 2.00000
259 -3.2292 2.00000
260 -3.2207 2.00000
261 -3.1843 2.00000
262 -3.1573 2.00000
263 -3.1342 2.00000
264 -3.0907 2.00000
265 -3.0805 2.00000
266 -3.0492 2.00000
267 -3.0169 2.00000
268 -2.9855 2.00000
269 -2.9547 2.00000
270 -2.9301 2.00000
271 -2.8954 2.00000
272 -2.7602 2.00020
273 -2.6884 2.00128
274 -2.6729 2.00183
275 -2.6545 2.00277
276 -2.6439 2.00348
277 -2.6255 2.00510
278 -2.5937 2.00937
279 -2.5705 2.01406
280 -2.5362 2.02392
281 -2.4907 2.04241
282 -2.4632 2.05506
283 -2.4318 2.06709
284 -2.3917 2.06877
285 -2.3400 2.01807
286 -2.3383 2.01494
287 -2.1895 1.22515
288 -2.1533 0.92105
289 -2.1234 0.67484
290 -2.1181 0.63368
291 -2.0754 0.33389
292 -2.0510 0.19948
293 -1.9733 -0.03738
294 -1.9621 -0.05084
295 -1.9445 -0.06430
296 -1.8812 -0.06303
297 -1.8182 -0.03517
298 -1.7388 -0.01067
299 -1.6266 -0.00100
300 -1.5904 -0.00040
301 -1.5250 -0.00006
302 -1.4785 -0.00001
303 -1.4165 -0.00000
304 -1.3696 -0.00000
305 -1.3086 -0.00000
306 -1.2803 -0.00000
307 -1.2395 -0.00000
308 -1.2234 -0.00000
309 -1.1506 -0.00000
310 -1.0773 -0.00000
311 -0.9338 -0.00000
312 -0.8808 -0.00000
313 -0.8674 -0.00000
314 -0.8147 -0.00000
315 -0.7528 -0.00000
316 -0.6039 -0.00000
317 -0.5791 -0.00000
318 -0.5493 -0.00000
319 -0.5222 -0.00000
320 -0.4660 -0.00000
321 -0.4245 -0.00000
322 -0.3412 -0.00000
323 -0.3134 -0.00000
324 -0.2732 -0.00000
325 -0.2163 -0.00000
326 -0.2113 -0.00000
327 -0.1800 -0.00000
328 -0.0844 -0.00000
329 -0.0660 -0.00000
330 -0.0428 -0.00000
331 0.0002 -0.00000
332 0.0139 -0.00000
333 0.0474 -0.00000
334 0.0712 -0.00000
335 0.1004 -0.00000
336 0.1470 -0.00000
337 0.2041 -0.00000
338 0.2228 -0.00000
339 0.2409 -0.00000
340 0.2640 -0.00000
341 0.3002 -0.00000
342 0.3401 -0.00000
343 0.3738 -0.00000
344 0.4430 -0.00000
345 0.4970 -0.00000
346 0.5195 -0.00000
347 0.5438 -0.00000
348 0.5690 -0.00000
349 0.6594 -0.00000
350 0.6942 -0.00000
351 0.7352 -0.00000
352 0.7410 -0.00000
353 0.7842 -0.00000
354 0.8344 -0.00000
355 0.8723 -0.00000
356 0.9009 -0.00000
357 0.9306 -0.00000
358 0.9663 -0.00000
359 0.9987 -0.00000
360 1.0534 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1058 2.00000
2 -24.0891 2.00000
3 -23.7313 2.00000
4 -23.6508 2.00000
5 -23.6337 2.00000
6 -23.1684 2.00000
7 -23.1442 2.00000
8 -23.0524 2.00000
9 -22.8126 2.00000
10 -22.7805 2.00000
11 -22.7673 2.00000
12 -22.7471 2.00000
13 -22.3778 2.00000
14 -22.3406 2.00000
15 -22.2013 2.00000
16 -22.0042 2.00000
17 -21.8841 2.00000
18 -21.8711 2.00000
19 -21.6386 2.00000
20 -21.4979 2.00000
21 -21.3450 2.00000
22 -21.2753 2.00000
23 -21.1627 2.00000
24 -21.0704 2.00000
25 -21.0276 2.00000
26 -20.9662 2.00000
27 -20.9573 2.00000
28 -20.9099 2.00000
29 -20.9036 2.00000
30 -20.7045 2.00000
31 -20.5382 2.00000
32 -20.4125 2.00000
33 -20.2092 2.00000
34 -20.1787 2.00000
35 -20.0785 2.00000
36 -20.0772 2.00000
37 -19.9807 2.00000
38 -18.7822 2.00000
39 -15.4582 2.00000
40 -14.8331 2.00000
41 -14.4481 2.00000
42 -13.1867 2.00000
43 -12.9704 2.00000
44 -12.9365 2.00000
45 -12.8618 2.00000
46 -12.7679 2.00000
47 -12.5779 2.00000
48 -12.3785 2.00000
49 -12.2824 2.00000
50 -12.1534 2.00000
51 -12.0505 2.00000
52 -11.9826 2.00000
53 -11.9647 2.00000
54 -11.8828 2.00000
55 -11.7672 2.00000
56 -11.7357 2.00000
57 -11.6935 2.00000
58 -11.6590 2.00000
59 -11.5432 2.00000
60 -11.5171 2.00000
61 -11.4878 2.00000
62 -11.4355 2.00000
63 -11.4196 2.00000
64 -11.3665 2.00000
65 -11.2857 2.00000
66 -11.2494 2.00000
67 -11.2210 2.00000
68 -11.1541 2.00000
69 -11.1372 2.00000
70 -11.0918 2.00000
71 -10.9948 2.00000
72 -10.8426 2.00000
73 -10.7511 2.00000
74 -10.5943 2.00000
75 -10.4595 2.00000
76 -10.3726 2.00000
77 -10.2990 2.00000
78 -10.2801 2.00000
79 -10.2067 2.00000
80 -10.1603 2.00000
81 -10.1318 2.00000
82 -10.0639 2.00000
83 -10.0242 2.00000
84 -9.9988 2.00000
85 -9.9645 2.00000
86 -9.9267 2.00000
87 -9.8846 2.00000
88 -9.7969 2.00000
89 -9.7402 2.00000
90 -9.7028 2.00000
91 -9.6783 2.00000
92 -9.6491 2.00000
93 -9.5975 2.00000
94 -9.5252 2.00000
95 -9.4927 2.00000
96 -9.4394 2.00000
97 -9.3941 2.00000
98 -9.3717 2.00000
99 -9.3375 2.00000
100 -9.2688 2.00000
101 -9.2444 2.00000
102 -9.2246 2.00000
103 -9.1934 2.00000
104 -9.1374 2.00000
105 -9.0823 2.00000
106 -9.0380 2.00000
107 -9.0038 2.00000
108 -8.9607 2.00000
109 -8.8955 2.00000
110 -8.8501 2.00000
111 -8.7846 2.00000
112 -8.7501 2.00000
113 -8.7094 2.00000
114 -8.6850 2.00000
115 -8.6109 2.00000
116 -8.5503 2.00000
117 -8.5064 2.00000
118 -8.4488 2.00000
119 -8.4317 2.00000
120 -8.3608 2.00000
121 -8.3504 2.00000
122 -8.3109 2.00000
123 -8.2365 2.00000
124 -8.2221 2.00000
125 -8.2001 2.00000
126 -8.1407 2.00000
127 -8.1070 2.00000
128 -8.0564 2.00000
129 -8.0093 2.00000
130 -7.9620 2.00000
131 -7.9321 2.00000
132 -7.8698 2.00000
133 -7.8449 2.00000
134 -7.7871 2.00000
135 -7.7601 2.00000
136 -7.7512 2.00000
137 -7.7253 2.00000
138 -7.7108 2.00000
139 -7.6862 2.00000
140 -7.6594 2.00000
141 -7.6196 2.00000
142 -7.5652 2.00000
143 -7.5476 2.00000
144 -7.5182 2.00000
145 -7.4762 2.00000
146 -7.4178 2.00000
147 -7.3856 2.00000
148 -7.3607 2.00000
149 -7.3217 2.00000
150 -7.2991 2.00000
151 -7.2486 2.00000
152 -7.2178 2.00000
153 -7.1932 2.00000
154 -7.1560 2.00000
155 -7.1061 2.00000
156 -7.0732 2.00000
157 -7.0542 2.00000
158 -7.0303 2.00000
159 -7.0008 2.00000
160 -6.9727 2.00000
161 -6.9341 2.00000
162 -6.8956 2.00000
163 -6.8563 2.00000
164 -6.8461 2.00000
165 -6.8453 2.00000
166 -6.8407 2.00000
167 -6.8293 2.00000
168 -6.8104 2.00000
169 -6.7955 2.00000
170 -6.7361 2.00000
171 -6.7243 2.00000
172 -6.6532 2.00000
173 -6.6181 2.00000
174 -6.5777 2.00000
175 -6.5283 2.00000
176 -6.5075 2.00000
177 -6.4589 2.00000
178 -6.4207 2.00000
179 -6.3959 2.00000
180 -6.3503 2.00000
181 -6.3355 2.00000
182 -6.3024 2.00000
183 -6.2784 2.00000
184 -6.2498 2.00000
185 -6.2018 2.00000
186 -6.1885 2.00000
187 -6.1468 2.00000
188 -6.1086 2.00000
189 -6.0862 2.00000
190 -6.0206 2.00000
191 -5.9899 2.00000
192 -5.9352 2.00000
193 -5.9025 2.00000
194 -5.8878 2.00000
195 -5.8313 2.00000
196 -5.8121 2.00000
197 -5.7918 2.00000
198 -5.6586 2.00000
199 -5.6490 2.00000
200 -5.6004 2.00000
201 -5.5673 2.00000
202 -5.5580 2.00000
203 -5.4666 2.00000
204 -5.4035 2.00000
205 -5.3739 2.00000
206 -5.3323 2.00000
207 -5.2992 2.00000
208 -5.2539 2.00000
209 -5.2298 2.00000
210 -5.1964 2.00000
211 -5.1544 2.00000
212 -5.0940 2.00000
213 -5.0760 2.00000
214 -5.0635 2.00000
215 -5.0211 2.00000
216 -5.0067 2.00000
217 -4.9820 2.00000
218 -4.9506 2.00000
219 -4.9306 2.00000
220 -4.8409 2.00000
221 -4.8173 2.00000
222 -4.7773 2.00000
223 -4.7534 2.00000
224 -4.7325 2.00000
225 -4.7008 2.00000
226 -4.6412 2.00000
227 -4.6072 2.00000
228 -4.5523 2.00000
229 -4.5442 2.00000
230 -4.5085 2.00000
231 -4.4646 2.00000
232 -4.4522 2.00000
233 -4.4134 2.00000
234 -4.3501 2.00000
235 -4.3269 2.00000
236 -4.2730 2.00000
237 -4.2629 2.00000
238 -4.2300 2.00000
239 -4.1866 2.00000
240 -4.1224 2.00000
241 -4.0853 2.00000
242 -4.0547 2.00000
243 -4.0385 2.00000
244 -4.0277 2.00000
245 -3.9740 2.00000
246 -3.9298 2.00000
247 -3.9026 2.00000
248 -3.8669 2.00000
249 -3.8390 2.00000
250 -3.8092 2.00000
251 -3.7680 2.00000
252 -3.7052 2.00000
253 -3.6731 2.00000
254 -3.6055 2.00000
255 -3.5250 2.00000
256 -3.5078 2.00000
257 -3.4871 2.00000
258 -3.4398 2.00000
259 -3.3902 2.00000
260 -3.3220 2.00000
261 -3.2803 2.00000
262 -3.2305 2.00000
263 -3.2128 2.00000
264 -3.1544 2.00000
265 -3.0905 2.00000
266 -3.0576 2.00000
267 -2.9968 2.00000
268 -2.9359 2.00000
269 -2.9215 2.00000
270 -2.8856 2.00000
271 -2.8085 2.00005
272 -2.7366 2.00038
273 -2.7105 2.00074
274 -2.6823 2.00148
275 -2.6755 2.00173
276 -2.6337 2.00431
277 -2.6177 2.00596
278 -2.6011 2.00818
279 -2.5513 2.01910
280 -2.5195 2.03009
281 -2.5126 2.03285
282 -2.4542 2.05897
283 -2.3802 2.06401
284 -2.3452 2.02708
285 -2.3018 1.91695
286 -2.2901 1.87221
287 -2.2723 1.79100
288 -2.2314 1.54564
289 -2.1797 1.14408
290 -2.1446 0.84790
291 -2.1079 0.55558
292 -2.0557 0.22291
293 -2.0307 0.10999
294 -1.9553 -0.05706
295 -1.9236 -0.07064
296 -1.8793 -0.06231
297 -1.7679 -0.01740
298 -1.7410 -0.01109
299 -1.6829 -0.00360
300 -1.6584 -0.00210
301 -1.5933 -0.00043
302 -1.5356 -0.00009
303 -1.4761 -0.00001
304 -1.4637 -0.00001
305 -1.3445 -0.00000
306 -1.3148 -0.00000
307 -1.2587 -0.00000
308 -1.2039 -0.00000
309 -1.1007 -0.00000
310 -1.0660 -0.00000
311 -0.9484 -0.00000
312 -0.8724 -0.00000
313 -0.8115 -0.00000
314 -0.7256 -0.00000
315 -0.6691 -0.00000
316 -0.6272 -0.00000
317 -0.5943 -0.00000
318 -0.5631 -0.00000
319 -0.4917 -0.00000
320 -0.4377 -0.00000
321 -0.3932 -0.00000
322 -0.3590 -0.00000
323 -0.3013 -0.00000
324 -0.2832 -0.00000
325 -0.2348 -0.00000
326 -0.2101 -0.00000
327 -0.1492 -0.00000
328 -0.1323 -0.00000
329 -0.0572 -0.00000
330 0.0074 -0.00000
331 0.0135 -0.00000
332 0.0527 -0.00000
333 0.0814 -0.00000
334 0.0987 -0.00000
335 0.1763 -0.00000
336 0.1893 -0.00000
337 0.2090 -0.00000
338 0.2399 -0.00000
339 0.2550 -0.00000
340 0.2917 -0.00000
341 0.3433 -0.00000
342 0.3637 -0.00000
343 0.4018 -0.00000
344 0.4644 -0.00000
345 0.5053 -0.00000
346 0.5388 -0.00000
347 0.5919 -0.00000
348 0.6365 -0.00000
349 0.6819 -0.00000
350 0.7071 -0.00000
351 0.7477 -0.00000
352 0.7735 -0.00000
353 0.7940 -0.00000
354 0.8368 -0.00000
355 0.8722 -0.00000
356 0.9343 -0.00000
357 0.9708 -0.00000
358 0.9927 -0.00000
359 1.0242 -0.00000
360 1.0689 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1060 2.00000
2 -24.0892 2.00000
3 -23.7343 2.00000
4 -23.6504 2.00000
5 -23.6296 2.00000
6 -23.1689 2.00000
7 -23.1423 2.00000
8 -23.0527 2.00000
9 -22.8140 2.00000
10 -22.7847 2.00000
11 -22.7675 2.00000
12 -22.7445 2.00000
13 -22.3891 2.00000
14 -22.3273 2.00000
15 -22.2077 2.00000
16 -22.0007 2.00000
17 -21.8835 2.00000
18 -21.8678 2.00000
19 -21.6392 2.00000
20 -21.4989 2.00000
21 -21.3435 2.00000
22 -21.2760 2.00000
23 -21.1642 2.00000
24 -21.0771 2.00000
25 -21.0264 2.00000
26 -20.9719 2.00000
27 -20.9483 2.00000
28 -20.9093 2.00000
29 -20.9008 2.00000
30 -20.7027 2.00000
31 -20.5412 2.00000
32 -20.4135 2.00000
33 -20.2078 2.00000
34 -20.1728 2.00000
35 -20.0833 2.00000
36 -20.0793 2.00000
37 -19.9806 2.00000
38 -18.7822 2.00000
39 -15.4582 2.00000
40 -14.8332 2.00000
41 -14.4481 2.00000
42 -13.2395 2.00000
43 -13.1436 2.00000
44 -12.8088 2.00000
45 -12.5893 2.00000
46 -12.5529 2.00000
47 -12.4987 2.00000
48 -12.4758 2.00000
49 -12.3611 2.00000
50 -12.3178 2.00000
51 -12.1966 2.00000
52 -12.1356 2.00000
53 -12.0057 2.00000
54 -11.9139 2.00000
55 -11.8504 2.00000
56 -11.7377 2.00000
57 -11.6979 2.00000
58 -11.6563 2.00000
59 -11.5374 2.00000
60 -11.4712 2.00000
61 -11.4588 2.00000
62 -11.4217 2.00000
63 -11.3612 2.00000
64 -11.3316 2.00000
65 -11.2251 2.00000
66 -11.2197 2.00000
67 -11.1777 2.00000
68 -11.1358 2.00000
69 -11.0782 2.00000
70 -11.0463 2.00000
71 -11.0009 2.00000
72 -10.9499 2.00000
73 -10.6903 2.00000
74 -10.6336 2.00000
75 -10.5115 2.00000
76 -10.3873 2.00000
77 -10.3468 2.00000
78 -10.3137 2.00000
79 -10.2309 2.00000
80 -10.1669 2.00000
81 -10.1226 2.00000
82 -10.0889 2.00000
83 -9.9862 2.00000
84 -9.9364 2.00000
85 -9.8971 2.00000
86 -9.8793 2.00000
87 -9.8544 2.00000
88 -9.7366 2.00000
89 -9.7159 2.00000
90 -9.6799 2.00000
91 -9.6601 2.00000
92 -9.6186 2.00000
93 -9.5534 2.00000
94 -9.4692 2.00000
95 -9.4386 2.00000
96 -9.4201 2.00000
97 -9.4011 2.00000
98 -9.3806 2.00000
99 -9.3187 2.00000
100 -9.2816 2.00000
101 -9.2637 2.00000
102 -9.2271 2.00000
103 -9.2101 2.00000
104 -9.1221 2.00000
105 -9.0775 2.00000
106 -9.0152 2.00000
107 -8.9868 2.00000
108 -8.9619 2.00000
109 -8.8851 2.00000
110 -8.8179 2.00000
111 -8.8081 2.00000
112 -8.7324 2.00000
113 -8.7134 2.00000
114 -8.6903 2.00000
115 -8.6575 2.00000
116 -8.6171 2.00000
117 -8.5984 2.00000
118 -8.5554 2.00000
119 -8.5236 2.00000
120 -8.4682 2.00000
121 -8.3963 2.00000
122 -8.3673 2.00000
123 -8.3397 2.00000
124 -8.2767 2.00000
125 -8.2143 2.00000
126 -8.1604 2.00000
127 -8.1149 2.00000
128 -8.0661 2.00000
129 -8.0198 2.00000
130 -8.0020 2.00000
131 -7.9643 2.00000
132 -7.9360 2.00000
133 -7.8905 2.00000
134 -7.8338 2.00000
135 -7.7819 2.00000
136 -7.7492 2.00000
137 -7.7170 2.00000
138 -7.7108 2.00000
139 -7.6899 2.00000
140 -7.6216 2.00000
141 -7.5872 2.00000
142 -7.5516 2.00000
143 -7.5284 2.00000
144 -7.4796 2.00000
145 -7.4730 2.00000
146 -7.4296 2.00000
147 -7.3876 2.00000
148 -7.3498 2.00000
149 -7.2973 2.00000
150 -7.2569 2.00000
151 -7.2342 2.00000
152 -7.1986 2.00000
153 -7.1815 2.00000
154 -7.1444 2.00000
155 -7.1081 2.00000
156 -7.0688 2.00000
157 -7.0389 2.00000
158 -7.0102 2.00000
159 -6.9588 2.00000
160 -6.9218 2.00000
161 -6.8994 2.00000
162 -6.8740 2.00000
163 -6.8563 2.00000
164 -6.8476 2.00000
165 -6.8461 2.00000
166 -6.8407 2.00000
167 -6.8085 2.00000
168 -6.7962 2.00000
169 -6.7801 2.00000
170 -6.7460 2.00000
171 -6.7139 2.00000
172 -6.6360 2.00000
173 -6.6029 2.00000
174 -6.5593 2.00000
175 -6.5206 2.00000
176 -6.4463 2.00000
177 -6.4310 2.00000
178 -6.3830 2.00000
179 -6.3635 2.00000
180 -6.3256 2.00000
181 -6.2961 2.00000
182 -6.2854 2.00000
183 -6.2501 2.00000
184 -6.2176 2.00000
185 -6.1805 2.00000
186 -6.1535 2.00000
187 -6.1021 2.00000
188 -6.0901 2.00000
189 -6.0343 2.00000
190 -5.9974 2.00000
191 -5.9735 2.00000
192 -5.9394 2.00000
193 -5.9164 2.00000
194 -5.8746 2.00000
195 -5.8297 2.00000
196 -5.7843 2.00000
197 -5.7684 2.00000
198 -5.7445 2.00000
199 -5.7022 2.00000
200 -5.6853 2.00000
201 -5.6146 2.00000
202 -5.5951 2.00000
203 -5.5302 2.00000
204 -5.4613 2.00000
205 -5.4251 2.00000
206 -5.3854 2.00000
207 -5.3619 2.00000
208 -5.2808 2.00000
209 -5.2583 2.00000
210 -5.1536 2.00000
211 -5.1049 2.00000
212 -5.0912 2.00000
213 -5.0440 2.00000
214 -5.0279 2.00000
215 -4.9786 2.00000
216 -4.9643 2.00000
217 -4.9236 2.00000
218 -4.8667 2.00000
219 -4.8159 2.00000
220 -4.8022 2.00000
221 -4.7607 2.00000
222 -4.7492 2.00000
223 -4.6952 2.00000
224 -4.6345 2.00000
225 -4.6076 2.00000
226 -4.5868 2.00000
227 -4.5714 2.00000
228 -4.5139 2.00000
229 -4.4976 2.00000
230 -4.4547 2.00000
231 -4.4105 2.00000
232 -4.3955 2.00000
233 -4.3771 2.00000
234 -4.3569 2.00000
235 -4.3377 2.00000
236 -4.3232 2.00000
237 -4.2971 2.00000
238 -4.2888 2.00000
239 -4.2357 2.00000
240 -4.2322 2.00000
241 -4.2057 2.00000
242 -4.1749 2.00000
243 -4.1412 2.00000
244 -4.1287 2.00000
245 -4.0946 2.00000
246 -4.0471 2.00000
247 -4.0340 2.00000
248 -3.9687 2.00000
249 -3.9501 2.00000
250 -3.9205 2.00000
251 -3.8539 2.00000
252 -3.7683 2.00000
253 -3.7444 2.00000
254 -3.6506 2.00000
255 -3.5363 2.00000
256 -3.5245 2.00000
257 -3.4695 2.00000
258 -3.3752 2.00000
259 -3.3068 2.00000
260 -3.2224 2.00000
261 -3.1842 2.00000
262 -3.1554 2.00000
263 -3.1228 2.00000
264 -3.1000 2.00000
265 -3.0890 2.00000
266 -3.0509 2.00000
267 -2.9864 2.00000
268 -2.9358 2.00000
269 -2.9021 2.00000
270 -2.8775 2.00001
271 -2.8298 2.00003
272 -2.7816 2.00011
273 -2.7653 2.00017
274 -2.7372 2.00037
275 -2.6645 2.00222
276 -2.6151 2.00626
277 -2.5933 2.00945
278 -2.5748 2.01307
279 -2.5500 2.01950
280 -2.5355 2.02418
281 -2.5161 2.03143
282 -2.4948 2.04058
283 -2.4521 2.05986
284 -2.4318 2.06711
285 -2.4067 2.07091
286 -2.3508 2.03570
287 -2.3152 1.95975
288 -2.2986 1.90544
289 -2.1898 1.22747
290 -2.1097 0.56904
291 -2.0741 0.32592
292 -1.9812 -0.02531
293 -1.9438 -0.06466
294 -1.8573 -0.05291
295 -1.7710 -0.01826
296 -1.7515 -0.01329
297 -1.6892 -0.00411
298 -1.6769 -0.00317
299 -1.6101 -0.00066
300 -1.5874 -0.00037
301 -1.5529 -0.00014
302 -1.5182 -0.00005
303 -1.4906 -0.00002
304 -1.4379 -0.00000
305 -1.3405 -0.00000
306 -1.2739 -0.00000
307 -1.2051 -0.00000
308 -1.1541 -0.00000
309 -1.0780 -0.00000
310 -1.0429 -0.00000
311 -1.0145 -0.00000
312 -0.9177 -0.00000
313 -0.8801 -0.00000
314 -0.8427 -0.00000
315 -0.7889 -0.00000
316 -0.7375 -0.00000
317 -0.6400 -0.00000
318 -0.5264 -0.00000
319 -0.4781 -0.00000
320 -0.4353 -0.00000
321 -0.3808 -0.00000
322 -0.3249 -0.00000
323 -0.2998 -0.00000
324 -0.2713 -0.00000
325 -0.2284 -0.00000
326 -0.1978 -0.00000
327 -0.1595 -0.00000
328 -0.1355 -0.00000
329 -0.0871 -0.00000
330 -0.0490 -0.00000
331 -0.0252 -0.00000
332 0.0270 -0.00000
333 0.0563 -0.00000
334 0.0878 -0.00000
335 0.1372 -0.00000
336 0.1768 -0.00000
337 0.2010 -0.00000
338 0.2361 -0.00000
339 0.2730 -0.00000
340 0.3034 -0.00000
341 0.3206 -0.00000
342 0.3573 -0.00000
343 0.4033 -0.00000
344 0.4406 -0.00000
345 0.4559 -0.00000
346 0.5087 -0.00000
347 0.5314 -0.00000
348 0.5927 -0.00000
349 0.6294 -0.00000
350 0.6472 -0.00000
351 0.6859 -0.00000
352 0.7254 -0.00000
353 0.7629 -0.00000
354 0.8036 -0.00000
355 0.8182 -0.00000
356 0.8667 -0.00000
357 0.8914 -0.00000
358 0.9457 -0.00000
359 0.9790 -0.00000
360 1.0101 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1058 2.00000
2 -24.0891 2.00000
3 -23.7313 2.00000
4 -23.6508 2.00000
5 -23.6336 2.00000
6 -23.1685 2.00000
7 -23.1439 2.00000
8 -23.0526 2.00000
9 -22.8126 2.00000
10 -22.7802 2.00000
11 -22.7671 2.00000
12 -22.7474 2.00000
13 -22.3778 2.00000
14 -22.3406 2.00000
15 -22.2018 2.00000
16 -22.0040 2.00000
17 -21.8859 2.00000
18 -21.8684 2.00000
19 -21.6398 2.00000
20 -21.4971 2.00000
21 -21.3454 2.00000
22 -21.2751 2.00000
23 -21.1630 2.00000
24 -21.0707 2.00000
25 -21.0275 2.00000
26 -20.9704 2.00000
27 -20.9502 2.00000
28 -20.9095 2.00000
29 -20.9063 2.00000
30 -20.7045 2.00000
31 -20.5381 2.00000
32 -20.4125 2.00000
33 -20.2092 2.00000
34 -20.1787 2.00000
35 -20.0785 2.00000
36 -20.0771 2.00000
37 -19.9807 2.00000
38 -18.7822 2.00000
39 -15.4582 2.00000
40 -14.8331 2.00000
41 -14.4481 2.00000
42 -13.1394 2.00000
43 -13.0962 2.00000
44 -12.9386 2.00000
45 -12.7472 2.00000
46 -12.7063 2.00000
47 -12.6009 2.00000
48 -12.5196 2.00000
49 -12.2423 2.00000
50 -12.1110 2.00000
51 -12.0656 2.00000
52 -11.9980 2.00000
53 -11.9422 2.00000
54 -11.8857 2.00000
55 -11.8351 2.00000
56 -11.6991 2.00000
57 -11.6570 2.00000
58 -11.5974 2.00000
59 -11.5795 2.00000
60 -11.5361 2.00000
61 -11.4990 2.00000
62 -11.4448 2.00000
63 -11.4165 2.00000
64 -11.3511 2.00000
65 -11.2888 2.00000
66 -11.2547 2.00000
67 -11.2321 2.00000
68 -11.1957 2.00000
69 -11.1616 2.00000
70 -10.9980 2.00000
71 -10.9176 2.00000
72 -10.8907 2.00000
73 -10.7992 2.00000
74 -10.5850 2.00000
75 -10.4427 2.00000
76 -10.3976 2.00000
77 -10.3058 2.00000
78 -10.2709 2.00000
79 -10.2040 2.00000
80 -10.1762 2.00000
81 -10.1439 2.00000
82 -10.0780 2.00000
83 -10.0450 2.00000
84 -9.9944 2.00000
85 -9.9652 2.00000
86 -9.9164 2.00000
87 -9.8645 2.00000
88 -9.8219 2.00000
89 -9.7355 2.00000
90 -9.6942 2.00000
91 -9.6731 2.00000
92 -9.6443 2.00000
93 -9.5778 2.00000
94 -9.5407 2.00000
95 -9.4663 2.00000
96 -9.4546 2.00000
97 -9.3983 2.00000
98 -9.3567 2.00000
99 -9.3100 2.00000
100 -9.2867 2.00000
101 -9.2598 2.00000
102 -9.2070 2.00000
103 -9.1842 2.00000
104 -9.1475 2.00000
105 -9.0834 2.00000
106 -9.0535 2.00000
107 -8.9901 2.00000
108 -8.9545 2.00000
109 -8.8897 2.00000
110 -8.8381 2.00000
111 -8.8062 2.00000
112 -8.7539 2.00000
113 -8.7100 2.00000
114 -8.6520 2.00000
115 -8.5887 2.00000
116 -8.5728 2.00000
117 -8.4978 2.00000
118 -8.4734 2.00000
119 -8.4400 2.00000
120 -8.3821 2.00000
121 -8.3559 2.00000
122 -8.3090 2.00000
123 -8.2812 2.00000
124 -8.2175 2.00000
125 -8.1560 2.00000
126 -8.1432 2.00000
127 -8.1029 2.00000
128 -8.0618 2.00000
129 -8.0071 2.00000
130 -7.9584 2.00000
131 -7.9413 2.00000
132 -7.8852 2.00000
133 -7.8420 2.00000
134 -7.7864 2.00000
135 -7.7726 2.00000
136 -7.7551 2.00000
137 -7.7339 2.00000
138 -7.7173 2.00000
139 -7.6774 2.00000
140 -7.6393 2.00000
141 -7.6104 2.00000
142 -7.5841 2.00000
143 -7.5347 2.00000
144 -7.4916 2.00000
145 -7.4550 2.00000
146 -7.4450 2.00000
147 -7.4037 2.00000
148 -7.3573 2.00000
149 -7.3216 2.00000
150 -7.2664 2.00000
151 -7.2362 2.00000
152 -7.2048 2.00000
153 -7.1733 2.00000
154 -7.1486 2.00000
155 -7.1073 2.00000
156 -7.0857 2.00000
157 -7.0457 2.00000
158 -7.0358 2.00000
159 -7.0001 2.00000
160 -6.9576 2.00000
161 -6.9191 2.00000
162 -6.8884 2.00000
163 -6.8739 2.00000
164 -6.8563 2.00000
165 -6.8461 2.00000
166 -6.8407 2.00000
167 -6.8396 2.00000
168 -6.8135 2.00000
169 -6.7800 2.00000
170 -6.7469 2.00000
171 -6.7292 2.00000
172 -6.6597 2.00000
173 -6.6278 2.00000
174 -6.5888 2.00000
175 -6.5618 2.00000
176 -6.5013 2.00000
177 -6.4914 2.00000
178 -6.4418 2.00000
179 -6.3948 2.00000
180 -6.3568 2.00000
181 -6.3318 2.00000
182 -6.2994 2.00000
183 -6.2591 2.00000
184 -6.2438 2.00000
185 -6.2237 2.00000
186 -6.2171 2.00000
187 -6.1725 2.00000
188 -6.1170 2.00000
189 -6.0781 2.00000
190 -6.0161 2.00000
191 -6.0017 2.00000
192 -5.9675 2.00000
193 -5.9401 2.00000
194 -5.8885 2.00000
195 -5.8152 2.00000
196 -5.7871 2.00000
197 -5.7081 2.00000
198 -5.6834 2.00000
199 -5.6567 2.00000
200 -5.6231 2.00000
201 -5.5676 2.00000
202 -5.5342 2.00000
203 -5.4718 2.00000
204 -5.3755 2.00000
205 -5.3629 2.00000
206 -5.3054 2.00000
207 -5.2752 2.00000
208 -5.2366 2.00000
209 -5.2148 2.00000
210 -5.1526 2.00000
211 -5.1509 2.00000
212 -5.1231 2.00000
213 -5.0688 2.00000
214 -5.0603 2.00000
215 -5.0176 2.00000
216 -5.0070 2.00000
217 -4.9414 2.00000
218 -4.9217 2.00000
219 -4.8772 2.00000
220 -4.8399 2.00000
221 -4.8112 2.00000
222 -4.7799 2.00000
223 -4.7522 2.00000
224 -4.6965 2.00000
225 -4.6634 2.00000
226 -4.6275 2.00000
227 -4.5979 2.00000
228 -4.5638 2.00000
229 -4.5252 2.00000
230 -4.4873 2.00000
231 -4.4587 2.00000
232 -4.4234 2.00000
233 -4.4084 2.00000
234 -4.3704 2.00000
235 -4.3392 2.00000
236 -4.2982 2.00000
237 -4.2776 2.00000
238 -4.2525 2.00000
239 -4.2080 2.00000
240 -4.1945 2.00000
241 -4.1721 2.00000
242 -4.1562 2.00000
243 -4.1146 2.00000
244 -4.0613 2.00000
245 -4.0362 2.00000
246 -3.9952 2.00000
247 -3.9689 2.00000
248 -3.9333 2.00000
249 -3.8565 2.00000
250 -3.7681 2.00000
251 -3.7318 2.00000
252 -3.6588 2.00000
253 -3.6118 2.00000
254 -3.5666 2.00000
255 -3.5200 2.00000
256 -3.4634 2.00000
257 -3.4290 2.00000
258 -3.4008 2.00000
259 -3.3639 2.00000
260 -3.3185 2.00000
261 -3.2836 2.00000
262 -3.2136 2.00000
263 -3.1964 2.00000
264 -3.1257 2.00000
265 -3.0817 2.00000
266 -3.0592 2.00000
267 -3.0388 2.00000
268 -2.9950 2.00000
269 -2.8892 2.00000
270 -2.8235 2.00003
271 -2.7969 2.00007
272 -2.7689 2.00016
273 -2.7338 2.00041
274 -2.7003 2.00096
275 -2.6645 2.00222
276 -2.6525 2.00290
277 -2.6283 2.00482
278 -2.5599 2.01671
279 -2.5345 2.02451
280 -2.5191 2.03023
281 -2.5063 2.03553
282 -2.4563 2.05809
283 -2.4294 2.06778
284 -2.3913 2.06864
285 -2.3785 2.06302
286 -2.2797 1.82658
287 -2.2466 1.64596
288 -2.1953 1.27239
289 -2.1777 1.12714
290 -2.1704 1.06581
291 -2.1316 0.74102
292 -2.1084 0.55934
293 -2.0458 0.17426
294 -1.9956 0.00304
295 -1.9277 -0.07008
296 -1.8462 -0.04781
297 -1.7174 -0.00721
298 -1.6468 -0.00161
299 -1.6235 -0.00092
300 -1.5611 -0.00018
301 -1.5464 -0.00012
302 -1.5256 -0.00006
303 -1.4589 -0.00001
304 -1.3729 -0.00000
305 -1.3331 -0.00000
306 -1.2841 -0.00000
307 -1.2389 -0.00000
308 -1.2069 -0.00000
309 -1.1560 -0.00000
310 -1.1368 -0.00000
311 -1.0184 -0.00000
312 -0.9103 -0.00000
313 -0.8667 -0.00000
314 -0.8038 -0.00000
315 -0.7367 -0.00000
316 -0.6504 -0.00000
317 -0.5734 -0.00000
318 -0.5461 -0.00000
319 -0.5073 -0.00000
320 -0.4407 -0.00000
321 -0.3845 -0.00000
322 -0.3183 -0.00000
323 -0.2745 -0.00000
324 -0.2274 -0.00000
325 -0.1860 -0.00000
326 -0.1729 -0.00000
327 -0.1293 -0.00000
328 -0.0727 -0.00000
329 -0.0362 -0.00000
330 0.0036 -0.00000
331 0.0120 -0.00000
332 0.0543 -0.00000
333 0.0797 -0.00000
334 0.1025 -0.00000
335 0.1432 -0.00000
336 0.1653 -0.00000
337 0.1973 -0.00000
338 0.2611 -0.00000
339 0.2890 -0.00000
340 0.3234 -0.00000
341 0.4040 -0.00000
342 0.4301 -0.00000
343 0.4517 -0.00000
344 0.4862 -0.00000
345 0.5202 -0.00000
346 0.5553 -0.00000
347 0.5844 -0.00000
348 0.5903 -0.00000
349 0.6272 -0.00000
350 0.6456 -0.00000
351 0.6847 -0.00000
352 0.7211 -0.00000
353 0.7432 -0.00000
354 0.7973 -0.00000
355 0.8092 -0.00000
356 0.8272 -0.00000
357 0.8787 -0.00000
358 0.9243 -0.00000
359 0.9814 -0.00000
360 1.0165 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1058 2.00000
2 -24.0891 2.00000
3 -23.7313 2.00000
4 -23.6509 2.00000
5 -23.6336 2.00000
6 -23.1685 2.00000
7 -23.1439 2.00000
8 -23.0526 2.00000
9 -22.8128 2.00000
10 -22.7799 2.00000
11 -22.7673 2.00000
12 -22.7475 2.00000
13 -22.3777 2.00000
14 -22.3408 2.00000
15 -22.2017 2.00000
16 -22.0040 2.00000
17 -21.8862 2.00000
18 -21.8680 2.00000
19 -21.6399 2.00000
20 -21.4970 2.00000
21 -21.3454 2.00000
22 -21.2753 2.00000
23 -21.1629 2.00000
24 -21.0699 2.00000
25 -21.0279 2.00000
26 -20.9720 2.00000
27 -20.9498 2.00000
28 -20.9095 2.00000
29 -20.9056 2.00000
30 -20.7045 2.00000
31 -20.5381 2.00000
32 -20.4126 2.00000
33 -20.2092 2.00000
34 -20.1787 2.00000
35 -20.0787 2.00000
36 -20.0770 2.00000
37 -19.9807 2.00000
38 -18.7822 2.00000
39 -15.4582 2.00000
40 -14.8331 2.00000
41 -14.4481 2.00000
42 -13.1734 2.00000
43 -13.0279 2.00000
44 -12.8900 2.00000
45 -12.8600 2.00000
46 -12.7960 2.00000
47 -12.5017 2.00000
48 -12.3799 2.00000
49 -12.2659 2.00000
50 -12.2348 2.00000
51 -12.0830 2.00000
52 -11.9855 2.00000
53 -11.9431 2.00000
54 -11.8752 2.00000
55 -11.8429 2.00000
56 -11.7050 2.00000
57 -11.6737 2.00000
58 -11.6219 2.00000
59 -11.5477 2.00000
60 -11.5001 2.00000
61 -11.4501 2.00000
62 -11.4392 2.00000
63 -11.4206 2.00000
64 -11.3213 2.00000
65 -11.3062 2.00000
66 -11.2751 2.00000
67 -11.2400 2.00000
68 -11.2093 2.00000
69 -11.1492 2.00000
70 -11.0481 2.00000
71 -11.0076 2.00000
72 -10.7323 2.00000
73 -10.6744 2.00000
74 -10.6619 2.00000
75 -10.5135 2.00000
76 -10.4353 2.00000
77 -10.3496 2.00000
78 -10.2954 2.00000
79 -10.2131 2.00000
80 -10.1878 2.00000
81 -10.1389 2.00000
82 -10.0655 2.00000
83 -10.0094 2.00000
84 -9.9886 2.00000
85 -9.9471 2.00000
86 -9.8902 2.00000
87 -9.8699 2.00000
88 -9.7921 2.00000
89 -9.7298 2.00000
90 -9.6875 2.00000
91 -9.6579 2.00000
92 -9.6239 2.00000
93 -9.5994 2.00000
94 -9.5430 2.00000
95 -9.4873 2.00000
96 -9.4391 2.00000
97 -9.4109 2.00000
98 -9.3595 2.00000
99 -9.3285 2.00000
100 -9.2912 2.00000
101 -9.2537 2.00000
102 -9.2012 2.00000
103 -9.1783 2.00000
104 -9.1314 2.00000
105 -9.0901 2.00000
106 -9.0767 2.00000
107 -9.0049 2.00000
108 -8.9515 2.00000
109 -8.9201 2.00000
110 -8.8372 2.00000
111 -8.7921 2.00000
112 -8.7495 2.00000
113 -8.7051 2.00000
114 -8.6552 2.00000
115 -8.6122 2.00000
116 -8.5312 2.00000
117 -8.5199 2.00000
118 -8.4464 2.00000
119 -8.4097 2.00000
120 -8.3729 2.00000
121 -8.3519 2.00000
122 -8.3259 2.00000
123 -8.2945 2.00000
124 -8.2285 2.00000
125 -8.1876 2.00000
126 -8.1425 2.00000
127 -8.0749 2.00000
128 -8.0424 2.00000
129 -8.0317 2.00000
130 -7.9627 2.00000
131 -7.9140 2.00000
132 -7.8842 2.00000
133 -7.8363 2.00000
134 -7.8190 2.00000
135 -7.7806 2.00000
136 -7.7560 2.00000
137 -7.7393 2.00000
138 -7.7130 2.00000
139 -7.6806 2.00000
140 -7.6719 2.00000
141 -7.5981 2.00000
142 -7.5688 2.00000
143 -7.5417 2.00000
144 -7.5007 2.00000
145 -7.4500 2.00000
146 -7.4318 2.00000
147 -7.3786 2.00000
148 -7.3348 2.00000
149 -7.3087 2.00000
150 -7.2932 2.00000
151 -7.2470 2.00000
152 -7.2289 2.00000
153 -7.1682 2.00000
154 -7.1546 2.00000
155 -7.1102 2.00000
156 -7.0707 2.00000
157 -7.0514 2.00000
158 -7.0203 2.00000
159 -6.9696 2.00000
160 -6.9332 2.00000
161 -6.9189 2.00000
162 -6.9107 2.00000
163 -6.8655 2.00000
164 -6.8563 2.00000
165 -6.8501 2.00000
166 -6.8461 2.00000
167 -6.8407 2.00000
168 -6.8109 2.00000
169 -6.7920 2.00000
170 -6.7432 2.00000
171 -6.7233 2.00000
172 -6.6638 2.00000
173 -6.6461 2.00000
174 -6.6043 2.00000
175 -6.5645 2.00000
176 -6.5500 2.00000
177 -6.4661 2.00000
178 -6.4397 2.00000
179 -6.3891 2.00000
180 -6.3592 2.00000
181 -6.3402 2.00000
182 -6.3113 2.00000
183 -6.2735 2.00000
184 -6.2573 2.00000
185 -6.2330 2.00000
186 -6.1901 2.00000
187 -6.1542 2.00000
188 -6.1140 2.00000
189 -6.0466 2.00000
190 -6.0053 2.00000
191 -5.9996 2.00000
192 -5.9515 2.00000
193 -5.9099 2.00000
194 -5.8760 2.00000
195 -5.8334 2.00000
196 -5.7744 2.00000
197 -5.7313 2.00000
198 -5.7216 2.00000
199 -5.6488 2.00000
200 -5.6258 2.00000
201 -5.5757 2.00000
202 -5.5245 2.00000
203 -5.4845 2.00000
204 -5.4259 2.00000
205 -5.3553 2.00000
206 -5.3019 2.00000
207 -5.2670 2.00000
208 -5.2518 2.00000
209 -5.2007 2.00000
210 -5.1529 2.00000
211 -5.1258 2.00000
212 -5.0928 2.00000
213 -5.0673 2.00000
214 -5.0472 2.00000
215 -5.0174 2.00000
216 -4.9948 2.00000
217 -4.9546 2.00000
218 -4.9128 2.00000
219 -4.8587 2.00000
220 -4.8351 2.00000
221 -4.8043 2.00000
222 -4.7858 2.00000
223 -4.7284 2.00000
224 -4.6949 2.00000
225 -4.6660 2.00000
226 -4.6241 2.00000
227 -4.5856 2.00000
228 -4.5689 2.00000
229 -4.5457 2.00000
230 -4.5310 2.00000
231 -4.4904 2.00000
232 -4.4670 2.00000
233 -4.4209 2.00000
234 -4.4057 2.00000
235 -4.3568 2.00000
236 -4.3285 2.00000
237 -4.3065 2.00000
238 -4.2705 2.00000
239 -4.2429 2.00000
240 -4.2161 2.00000
241 -4.1290 2.00000
242 -4.0931 2.00000
243 -4.0671 2.00000
244 -4.0382 2.00000
245 -3.9957 2.00000
246 -3.9811 2.00000
247 -3.9480 2.00000
248 -3.8881 2.00000
249 -3.8434 2.00000
250 -3.8030 2.00000
251 -3.7206 2.00000
252 -3.6765 2.00000
253 -3.6186 2.00000
254 -3.5670 2.00000
255 -3.4958 2.00000
256 -3.4655 2.00000
257 -3.4549 2.00000
258 -3.4286 2.00000
259 -3.3391 2.00000
260 -3.2944 2.00000
261 -3.2652 2.00000
262 -3.2230 2.00000
263 -3.1705 2.00000
264 -3.1410 2.00000
265 -3.1035 2.00000
266 -3.0761 2.00000
267 -3.0218 2.00000
268 -3.0045 2.00000
269 -2.9421 2.00000
270 -2.8453 2.00002
271 -2.7981 2.00007
272 -2.7338 2.00041
273 -2.7168 2.00063
274 -2.7031 2.00089
275 -2.6896 2.00124
276 -2.6722 2.00186
277 -2.6324 2.00443
278 -2.6247 2.00518
279 -2.5348 2.02441
280 -2.5196 2.03005
281 -2.4938 2.04101
282 -2.3966 2.06992
283 -2.3828 2.06534
284 -2.3611 2.04866
285 -2.3299 1.99759
286 -2.3046 1.92659
287 -2.2885 1.86567
288 -2.2553 1.69837
289 -2.1712 1.07206
290 -2.1306 0.73260
291 -2.1012 0.50615
292 -2.0605 0.24813
293 -1.9998 0.01287
294 -1.9155 -0.07088
295 -1.8979 -0.06828
296 -1.8623 -0.05515
297 -1.8453 -0.04737
298 -1.7697 -0.01790
299 -1.7062 -0.00580
300 -1.6209 -0.00087
301 -1.5806 -0.00031
302 -1.5051 -0.00003
303 -1.4814 -0.00002
304 -1.4282 -0.00000
305 -1.3633 -0.00000
306 -1.2743 -0.00000
307 -1.1700 -0.00000
308 -1.0937 -0.00000
309 -1.0328 -0.00000
310 -0.9950 -0.00000
311 -0.9784 -0.00000
312 -0.9249 -0.00000
313 -0.8698 -0.00000
314 -0.8157 -0.00000
315 -0.7603 -0.00000
316 -0.6956 -0.00000
317 -0.6567 -0.00000
318 -0.5816 -0.00000
319 -0.5054 -0.00000
320 -0.4172 -0.00000
321 -0.3875 -0.00000
322 -0.3291 -0.00000
323 -0.2870 -0.00000
324 -0.2307 -0.00000
325 -0.2002 -0.00000
326 -0.1638 -0.00000
327 -0.1310 -0.00000
328 -0.0601 -0.00000
329 -0.0153 -0.00000
330 0.0147 -0.00000
331 0.0451 -0.00000
332 0.0667 -0.00000
333 0.0840 -0.00000
334 0.1110 -0.00000
335 0.1287 -0.00000
336 0.1767 -0.00000
337 0.1915 -0.00000
338 0.2146 -0.00000
339 0.2625 -0.00000
340 0.3124 -0.00000
341 0.3531 -0.00000
342 0.3763 -0.00000
343 0.3994 -0.00000
344 0.4568 -0.00000
345 0.5162 -0.00000
346 0.5344 -0.00000
347 0.5665 -0.00000
348 0.6113 -0.00000
349 0.6489 -0.00000
350 0.6780 -0.00000
351 0.7266 -0.00000
352 0.7483 -0.00000
353 0.7803 -0.00000
354 0.8291 -0.00000
355 0.8554 -0.00000
356 0.8783 -0.00000
357 0.9224 -0.00000
358 0.9572 -0.00000
359 0.9819 -0.00000
360 1.0284 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.489 27.197 -0.001 0.021 0.003 -0.003 0.040 0.005
27.197 37.960 -0.002 0.029 0.004 -0.004 0.055 0.007
-0.001 -0.002 4.326 -0.001 -0.001 8.070 -0.001 -0.002
0.021 0.029 -0.001 4.324 -0.001 -0.001 8.067 -0.001
0.003 0.004 -0.001 -0.001 4.321 -0.002 -0.001 8.061
-0.003 -0.004 8.070 -0.001 -0.002 15.065 -0.003 -0.003
0.040 0.055 -0.001 8.067 -0.001 -0.003 15.058 -0.003
0.005 0.007 -0.002 -0.001 8.061 -0.003 -0.003 15.048
total augmentation occupancy for first ion, spin component: 1
5.936 -2.622 0.381 1.491 -1.148 -0.158 -0.568 0.437
-2.622 1.501 -0.232 -1.251 0.721 0.093 0.416 -0.252
0.381 -0.232 1.893 0.375 -0.110 -0.459 -0.133 0.115
1.491 -1.251 0.375 3.697 -0.914 -0.132 -1.055 0.325
-1.148 0.721 -0.110 -0.914 3.140 0.118 0.331 -0.788
-0.158 0.093 -0.459 -0.132 0.118 0.126 0.049 -0.051
-0.568 0.416 -0.133 -1.055 0.331 0.049 0.322 -0.118
0.437 -0.252 0.115 0.325 -0.788 -0.051 -0.118 0.224
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186479.43518184581.21196************ 34.93961 88.64446 -15.60797
Hartree190703.75710189563.56986************ -114.40873 93.84980 38.51894
E(xc) -2217.54478 -2215.27734 -2216.22828 -1.06785 -0.08814 0.09824
Local ************************375524.66599 36.23904 -178.57315 -36.50929
n-local 2001.18883 1869.89726 1966.74419 41.09542 1.38318 -3.37505
augment -169.98799 -155.12615 -181.90990 -6.06137 -0.33849 1.14530
Kinetic 7479.82646 7408.80652 7329.32290 2.85158 3.41399 22.25536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1911848 -43.2802499 -29.1196262 -6.4123005 8.2916503 6.5255376
in kB -1.2638349 -8.8349956 -5.9443227 -1.3089723 1.6926126 1.3320879
external PRESSURE = -5.3477177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.217E+02 0.532E+01 0.170E+03 0.192E+02 -.445E+01 -.177E+03 0.325E+01 -.904E+00 0.727E+01 0.798E-03 0.205E-01 -.224E-03
-.473E+01 0.162E+02 0.144E+03 0.498E+01 -.145E+02 -.153E+03 0.443E-02 -.184E+01 0.126E+02 0.792E-03 0.207E-01 0.235E-02
-.106E+01 -.417E+01 0.412E+03 0.108E+01 0.425E+01 -.414E+03 0.435E-01 -.561E-01 0.117E+01 0.351E-03 0.162E-01 0.555E-02
0.135E+01 -.164E+01 0.412E+03 -.148E+01 0.185E+01 -.413E+03 0.224E-01 -.133E+00 0.103E+01 0.105E-02 0.233E-01 0.446E-02
0.301E+01 0.317E+01 0.297E+03 -.266E+01 -.299E+01 -.296E+03 -.121E+00 -.727E+00 -.103E+01 0.528E-03 0.254E-01 0.142E-02
-.406E+01 0.361E+01 0.160E+03 0.345E+01 -.409E+01 -.169E+03 0.541E+00 0.123E+00 0.895E+01 0.219E-02 0.505E-02 0.411E-02
0.243E+00 -.209E+01 0.519E+03 -.326E+00 0.229E+01 -.522E+03 0.136E+00 -.268E+00 0.236E+01 0.320E-03 0.193E-01 -.265E-02
0.185E+02 -.853E+01 0.185E+03 -.168E+02 0.108E+02 -.192E+03 -.184E+01 -.346E+01 0.708E+01 -.654E-03 -.348E-02 0.603E-02
-.336E+01 -.649E+01 0.426E+03 0.329E+01 0.633E+01 -.427E+03 0.156E+00 0.283E+00 0.888E+00 -.321E-02 -.244E-01 0.186E-02
-.380E+00 -.732E+01 0.418E+03 0.474E+00 0.733E+01 -.419E+03 -.820E-01 0.351E-01 0.104E+01 0.106E-02 -.152E-01 0.491E-02
-.652E+01 -.107E+02 0.297E+03 0.557E+01 0.104E+02 -.296E+03 0.931E+00 0.110E+00 -.739E+00 0.102E-02 0.170E-02 0.807E-02
-.637E+01 -.367E+02 0.191E+03 0.660E+01 0.348E+02 -.197E+03 -.156E+01 0.211E+01 0.494E+01 0.575E-04 -.207E-01 -.294E-02
-.148E+01 -.472E+01 0.526E+03 0.151E+01 0.432E+01 -.528E+03 0.833E-02 0.249E+00 0.200E+01 -.443E-03 -.204E-01 -.369E-02
0.156E+02 0.613E+00 0.206E+03 -.128E+02 -.765E-01 -.215E+03 -.242E+01 -.916E+00 0.840E+01 -.212E-02 -.233E-01 -.500E-02
0.176E+01 0.717E+01 0.426E+03 -.166E+01 -.727E+01 -.427E+03 -.139E+00 0.728E-02 0.903E+00 -.116E-02 -.167E-01 -.374E-02
-.375E+01 0.394E+01 0.427E+03 0.380E+01 -.398E+01 -.428E+03 -.413E-01 0.458E-02 0.129E+01 0.785E-03 -.239E-01 -.295E-02
-.101E+02 -.934E+01 0.324E+03 0.915E+01 0.902E+01 -.323E+03 0.122E+01 0.774E+00 -.568E+00 0.408E-03 -.271E-01 -.142E-02
-.170E+02 -.260E+01 0.193E+03 0.172E+02 -.583E+00 -.199E+03 -.119E+01 0.387E+01 0.726E+01 0.561E-03 -.278E-02 -.102E-01
-.739E+00 0.332E+01 0.529E+03 0.727E+00 -.368E+01 -.532E+03 0.112E-01 0.298E+00 0.248E+01 -.216E-03 -.184E-01 0.400E-02
0.982E+01 0.156E+02 0.170E+03 -.956E+01 -.153E+02 -.180E+03 -.853E-02 -.312E+00 0.900E+01 0.619E-03 0.344E-02 -.836E-02
0.210E+01 0.363E+01 0.413E+03 -.212E+01 -.373E+01 -.414E+03 -.154E-01 -.406E-01 0.136E+01 0.214E-02 0.243E-01 -.183E-02
-.329E+00 0.698E+01 0.416E+03 0.289E+00 -.690E+01 -.417E+03 -.347E-02 -.361E-01 0.102E+01 -.106E-02 0.155E-01 -.298E-02
0.101E+01 0.134E+02 0.312E+03 -.106E+01 -.134E+02 -.310E+03 0.222E+00 0.344E-01 -.135E+01 -.816E-03 -.798E-03 -.781E-02
0.779E+00 0.372E+01 0.521E+03 -.680E+00 -.375E+01 -.524E+03 -.442E-01 -.763E-01 0.248E+01 -.196E-04 0.198E-01 0.441E-02
-.908E+00 -.741E+00 0.413E+03 0.949E+00 0.585E+00 -.414E+03 0.890E-01 0.775E-01 0.111E+01 0.767E-03 0.281E-01 0.224E-02
-.360E+00 0.356E+01 0.300E+03 0.518E+00 -.365E+01 -.299E+03 -.314E+00 0.294E+00 -.502E-01 -.209E-03 0.234E-01 -.164E-02
-.484E+00 0.746E+00 0.411E+03 0.557E+00 -.749E+00 -.412E+03 0.636E-02 -.261E-01 0.797E+00 -.308E-03 0.272E-01 0.630E-03
0.117E+02 -.318E+02 0.180E+03 -.109E+02 0.286E+02 -.185E+03 -.235E-01 0.445E+01 0.317E+01 -.951E-03 0.201E-01 0.248E-02
-.688E+00 -.838E-01 0.519E+03 0.790E+00 -.195E+00 -.522E+03 -.694E-01 0.154E+00 0.229E+01 -.636E-03 0.269E-01 0.106E-02
0.228E+02 -.237E+02 0.150E+03 -.205E+02 0.241E+02 -.160E+03 -.185E+01 0.245E-01 0.120E+02 -.583E-03 0.132E-01 0.788E-02
0.290E+00 -.946E+00 0.520E+03 -.372E+00 0.108E+01 -.523E+03 0.446E-01 -.114E+00 0.266E+01 -.999E-04 0.258E-01 -.118E-02
0.313E+01 -.825E+01 0.419E+03 -.308E+01 0.818E+01 -.420E+03 0.246E-01 0.926E-02 0.116E+01 0.374E-04 -.484E-02 0.536E-02
0.570E+01 -.750E+01 0.299E+03 -.542E+01 0.767E+01 -.299E+03 -.459E+00 -.274E+00 0.580E+00 -.701E-03 0.104E-01 0.843E-02
-.179E+01 -.821E+01 0.417E+03 0.174E+01 0.820E+01 -.418E+03 0.254E-01 0.119E-01 0.133E+01 -.311E-03 0.586E-02 0.529E-02
-.376E+01 -.845E+01 0.298E+03 0.271E+01 0.814E+01 -.297E+03 0.102E+01 0.555E+00 -.453E+00 0.160E-03 0.191E-01 0.639E-02
0.658E+00 -.163E+02 0.185E+03 -.217E+01 0.163E+02 -.195E+03 0.443E+00 0.291E+00 0.119E+02 -.537E-03 -.121E-01 0.762E-02
0.435E+00 -.559E+01 0.524E+03 -.445E+00 0.532E+01 -.527E+03 0.263E-01 0.205E+00 0.258E+01 0.523E-03 -.101E-02 -.487E-02
0.111E+02 -.128E+02 0.201E+03 -.116E+02 0.140E+02 -.209E+03 0.676E+00 -.773E+00 0.104E+02 -.543E-03 -.163E-01 0.462E-02
0.129E+01 -.455E+01 0.524E+03 -.125E+01 0.489E+01 -.526E+03 -.645E-01 -.237E+00 0.264E+01 0.775E-03 -.976E-02 -.444E-02
0.114E+01 0.909E+00 0.423E+03 -.109E+01 -.104E+01 -.424E+03 -.754E-01 0.841E-01 0.119E+01 -.229E-02 -.295E-01 -.134E-02
0.541E+01 -.498E+01 0.309E+03 -.420E+01 0.561E+01 -.309E+03 -.114E+01 -.382E+00 -.455E+00 -.702E-04 -.239E-01 0.254E-02
0.265E+01 -.187E+01 0.429E+03 -.270E+01 0.218E+01 -.430E+03 0.224E-01 -.206E+00 0.123E+01 0.140E-02 -.275E-01 0.120E-03
0.349E+01 -.118E+02 0.316E+03 -.387E+01 0.118E+02 -.315E+03 0.529E+00 -.237E+00 -.107E+01 0.580E-03 -.171E-01 0.486E-02
-.873E+01 0.191E+02 0.208E+03 0.659E+01 -.175E+02 -.214E+03 0.160E+01 -.364E+01 0.440E+01 0.172E-02 -.195E-01 -.805E-02
0.170E+01 -.125E+00 0.528E+03 -.174E+01 0.194E+00 -.531E+03 0.569E-01 -.116E+00 0.249E+01 0.627E-03 -.276E-01 0.349E-03
0.397E+01 0.440E+02 0.190E+03 -.305E+01 -.408E+02 -.196E+03 -.188E+01 -.327E+01 0.452E+01 -.150E-02 -.131E-01 -.710E-02
-.124E+01 0.131E+01 0.527E+03 0.121E+01 -.130E+01 -.530E+03 -.527E-01 0.161E+00 0.251E+01 -.758E-04 -.261E-01 0.211E-02
-.233E+01 0.739E+01 0.416E+03 0.239E+01 -.736E+01 -.417E+03 -.604E-01 0.202E-01 0.111E+01 0.807E-03 0.642E-02 -.400E-02
-.543E+01 0.141E+02 0.307E+03 0.558E+01 -.141E+02 -.306E+03 -.286E+00 0.201E+00 0.430E-01 0.318E-03 -.916E-02 -.620E-02
0.212E+01 0.807E+01 0.418E+03 -.221E+01 -.807E+01 -.419E+03 -.769E-01 0.644E-01 0.101E+01 -.177E-03 -.526E-02 -.471E-02
0.260E+01 0.685E+01 0.308E+03 -.258E+01 -.676E+01 -.307E+03 0.203E+00 -.339E+00 -.899E+00 -.271E-03 -.198E-01 -.657E-02
-.182E+02 -.859E+00 0.155E+03 0.178E+02 -.731E-01 -.164E+03 -.191E+00 0.172E+01 0.841E+01 0.174E-02 0.125E-01 -.123E-01
-.319E+00 0.497E+01 0.523E+03 0.292E+00 -.498E+01 -.525E+03 0.856E-01 -.100E+00 0.236E+01 0.297E-03 0.971E-03 0.612E-02
0.143E+02 0.324E+02 0.172E+03 -.116E+02 -.303E+02 -.179E+03 -.222E+01 -.387E+01 0.650E+01 -.106E-02 0.169E-01 -.401E-02
-.107E+01 0.464E+01 0.523E+03 0.108E+01 -.478E+01 -.525E+03 -.595E-01 0.189E+00 0.255E+01 -.346E-03 0.101E-01 0.569E-02
-.654E+01 0.683E+01 0.296E+03 0.568E+01 -.725E+01 -.295E+03 0.104E+01 0.192E+00 -.131E+01 -.476E-03 0.178E-01 -.516E-02
0.356E+00 0.193E+01 0.519E+03 -.462E+00 -.174E+01 -.521E+03 0.350E-01 -.116E+00 0.248E+01 0.211E-03 0.257E-01 0.308E-02
0.392E+00 -.295E+01 0.297E+03 -.200E+00 0.309E+01 -.297E+03 -.372E+00 0.818E-01 -.251E+00 -.476E-03 0.238E-01 0.415E-02
-.914E+00 -.442E+01 0.521E+03 0.993E+00 0.433E+01 -.524E+03 -.115E+00 0.157E+00 0.271E+01 -.883E-03 0.111E-01 -.441E-02
-.613E+01 -.141E+02 0.311E+03 0.586E+01 0.136E+02 -.311E+03 0.324E-01 0.618E+00 -.135E-01 -.937E-03 -.907E-02 0.645E-02
-.200E+00 -.274E+01 0.530E+03 0.206E+00 0.285E+01 -.533E+03 -.173E-01 0.854E-02 0.278E+01 -.361E-03 -.250E-01 -.260E-02
0.660E+01 0.862E+01 0.324E+03 -.572E+01 -.842E+01 -.325E+03 -.864E+00 -.300E+00 0.435E+00 -.576E-04 -.245E-01 -.354E-02
0.160E+01 0.509E+01 0.526E+03 -.153E+01 -.487E+01 -.529E+03 -.914E-01 -.138E+00 0.237E+01 0.206E-03 -.114E-01 0.559E-02
0.976E+01 0.102E+02 0.296E+03 -.849E+01 -.955E+01 -.296E+03 -.126E+01 -.448E+00 0.123E+00 0.588E-03 0.102E-01 -.674E-02
-.469E+01 0.488E+02 -.362E+03 0.171E+02 -.730E+02 0.374E+03 -.135E+02 0.243E+02 -.112E+02 0.286E-03 0.174E-01 0.160E-01
0.385E+02 -.321E+02 -.288E+03 -.513E+02 0.323E+02 0.274E+03 0.132E+02 -.159E+00 0.160E+02 0.189E-02 0.285E-01 0.452E-02
-.285E+02 0.335E+02 -.312E+03 0.501E+02 -.344E+02 0.318E+03 -.233E+02 0.101E+01 -.531E+01 -.555E-02 0.182E-01 -.617E-02
0.324E+02 0.304E+02 -.267E+03 -.481E+02 -.363E+02 0.257E+03 0.171E+02 0.729E+01 0.110E+02 0.116E-02 0.390E-02 -.111E-01
-.451E+02 0.605E+01 -.440E+03 0.511E+02 0.318E+01 0.445E+03 -.247E+01 -.958E+01 -.712E+01 -.601E-02 0.894E-02 0.165E-01
-.399E+02 0.860E+02 -.259E+03 0.490E+02 -.934E+02 0.244E+03 -.842E+01 0.665E+01 0.169E+02 -.150E-02 -.189E-01 -.120E-01
-.156E+02 -.333E+02 -.370E+03 0.323E+01 0.251E+02 0.379E+03 0.135E+02 0.112E+02 -.925E+01 0.424E-03 -.369E-01 0.127E-01
-.481E+02 -.358E+02 -.282E+03 0.592E+02 0.604E+02 0.288E+03 -.110E+02 -.260E+02 -.549E+01 -.281E-02 -.283E-01 -.700E-02
-.132E+02 0.242E+02 -.242E+03 0.207E+02 -.397E+02 0.232E+03 -.726E+01 0.171E+02 0.982E+01 0.194E-02 -.161E-01 0.680E-02
0.709E+01 -.699E+02 -.329E+03 -.900E+01 0.769E+02 0.337E+03 0.148E+01 -.688E+01 -.744E+01 0.344E-02 0.749E-02 0.175E-01
-.468E+02 -.499E+02 -.261E+03 0.540E+02 0.634E+02 0.246E+03 -.736E+01 -.149E+02 0.170E+02 0.302E-02 -.178E-01 0.129E-01
-.302E+02 -.787E+01 -.278E+03 0.297E+02 0.127E+02 0.270E+03 0.153E+01 -.497E+01 0.834E+01 0.172E-02 0.227E-01 0.936E-02
0.454E+02 -.357E+02 -.259E+03 -.468E+02 0.352E+02 0.258E+03 0.170E+01 0.202E+00 0.661E+00 -.144E-02 -.702E-02 0.103E-01
-.855E+00 -.444E+02 -.303E+03 0.505E+01 0.400E+02 0.304E+03 -.517E+01 0.473E+01 0.262E-01 -.186E-02 0.172E-01 0.109E-01
-.490E+02 -.870E+02 -.275E+03 0.540E+02 0.102E+03 0.261E+03 -.512E+01 -.154E+02 0.150E+02 -.175E-02 -.170E-02 0.132E-01
-.124E+02 0.462E+02 -.276E+03 0.250E+02 -.592E+02 0.270E+03 -.141E+02 0.140E+02 0.522E+01 -.255E-02 0.275E-01 0.307E-02
0.408E+02 -.133E+02 -.309E+03 -.560E+02 0.121E+02 0.298E+03 0.167E+02 0.194E+01 0.122E+02 0.268E-02 0.240E-01 -.470E-02
-.310E+02 -.140E+02 -.282E+03 0.332E+02 0.255E+02 0.271E+03 -.120E+01 -.125E+02 0.122E+02 -.124E-02 0.274E-01 0.219E-02
-.261E+02 0.924E+02 -.283E+03 0.428E+02 -.104E+03 0.276E+03 -.192E+02 0.123E+02 0.715E+01 -.337E-02 0.585E-02 -.131E-01
0.415E+02 0.322E+02 -.222E+03 -.628E+02 -.301E+02 0.214E+03 0.232E+02 -.247E+01 0.776E+01 0.346E-02 -.148E-01 -.127E-01
-.579E+02 0.598E+02 -.297E+03 0.688E+02 -.626E+02 0.304E+03 -.108E+02 0.238E+01 -.673E+01 0.804E-03 -.131E-02 -.985E-02
0.348E+02 0.616E+02 -.120E+03 -.371E+02 -.801E+02 0.113E+03 0.299E+01 0.195E+02 0.647E+01 -.788E-02 -.273E-01 -.404E-02
-.129E+02 -.459E+02 -.179E+03 0.890E+01 0.438E+02 0.173E+03 0.395E+01 0.369E+01 0.540E+01 -.100E-01 -.133E-01 -.427E-03
-.499E+02 -.557E+02 -.176E+03 0.720E+02 0.689E+02 0.177E+03 -.271E+02 -.122E+02 -.395E-01 0.221E-01 -.463E-01 -.979E-02
0.332E+01 0.849E+02 -.259E+03 0.748E+01 -.962E+02 0.243E+03 -.113E+02 0.117E+02 0.174E+02 -.191E-02 -.671E-02 -.961E-02
0.960E+02 0.991E+00 -.328E+03 -.123E+03 0.207E+01 0.339E+03 0.285E+02 -.245E+01 -.956E+01 -.432E-04 -.214E-01 0.541E-02
0.523E+02 0.565E+02 -.260E+03 -.508E+02 -.756E+02 0.256E+03 -.113E+01 0.201E+02 0.426E+01 0.571E-03 -.238E-01 0.574E-02
0.502E+02 -.103E+03 -.257E+03 -.623E+02 0.112E+03 0.256E+03 0.124E+02 -.905E+01 0.210E+00 -.221E-03 -.113E-01 0.114E-01
-.196E+02 -.374E+02 -.213E+03 0.317E+02 0.482E+02 0.203E+03 -.127E+02 -.116E+02 0.107E+02 0.221E-02 -.269E-01 0.839E-02
-.582E+01 0.257E+02 -.439E+03 0.138E+02 -.387E+02 0.445E+03 -.319E+01 0.109E+02 -.797E+01 -.693E-02 0.140E-01 0.370E-01
0.231E+02 -.204E+02 -.285E+03 -.326E+02 0.173E+02 0.272E+03 0.945E+01 0.316E+01 0.152E+02 0.258E-02 0.259E-01 0.984E-02
-.122E+02 -.330E+02 -.294E+03 0.114E+02 0.428E+02 0.286E+03 0.146E+01 -.107E+02 0.876E+01 0.148E-02 0.118E-01 0.142E-01
-.644E+01 0.105E+01 -.281E+03 0.181E+02 0.254E+01 0.280E+03 -.129E+02 -.428E+01 0.173E+00 -.149E-02 0.243E-01 -.172E-02
0.591E+02 0.361E+02 -.294E+03 -.767E+02 -.415E+02 0.287E+03 0.196E+02 0.654E+01 0.796E+01 0.304E-02 0.151E-01 -.100E-01
0.260E+01 -.328E+02 -.308E+03 -.111E+02 0.514E+02 0.312E+03 0.979E+01 -.196E+02 -.397E+01 0.362E-02 0.221E-01 -.500E-02
-.136E+02 0.255E+02 -.224E+03 0.219E+02 -.136E+02 0.218E+03 -.809E+01 -.130E+02 0.583E+01 -.142E-03 -.151E-01 -.114E-01
-.118E+03 0.200E+03 -.693E+03 0.124E+03 -.228E+03 0.694E+03 -.510E+01 0.293E+02 -.245E+01 -.164E-02 -.182E-01 -.509E-02
0.272E+02 -.110E+01 -.426E+03 -.258E+02 0.153E+01 0.425E+03 -.464E+01 0.162E+01 0.149E+01 -.776E-03 0.394E-02 -.344E-02
-.214E+02 0.186E+02 -.424E+03 0.200E+02 -.198E+02 0.421E+03 0.116E+01 -.576E+00 0.146E+01 -.120E-02 -.124E-01 -.391E-02
-.573E+01 -.190E+02 -.418E+03 0.706E+01 0.171E+02 0.415E+03 -.986E+00 0.142E+01 0.130E+01 0.155E-02 -.450E-02 0.688E-02
0.461E+00 -.851E+01 -.425E+03 0.855E+00 0.941E+01 0.422E+03 -.469E+00 -.156E+00 0.920E+00 0.460E-03 0.110E-01 0.362E-02
0.332E+01 -.355E+02 -.416E+03 -.241E+01 0.349E+02 0.413E+03 -.644E+00 0.708E+00 0.637E+00 -.580E-03 0.154E-02 0.531E-02
0.846E+01 -.376E+01 -.355E+03 -.935E+01 0.631E+01 0.351E+03 -.733E+00 -.251E+01 0.420E+01 -.978E-03 0.109E-01 0.357E-02
0.303E+01 0.400E+01 -.422E+03 -.248E+01 -.429E+01 0.419E+03 -.354E+00 0.340E+00 0.241E+00 -.875E-04 0.114E-01 -.170E-02
0.192E+01 0.734E+01 -.363E+03 -.292E+01 -.873E+01 0.359E+03 0.155E+00 0.207E+01 0.512E+01 -.359E-03 0.505E-02 -.475E-02
-.179E+01 0.370E+02 -.411E+03 0.162E+01 -.372E+02 0.411E+03 -.496E+00 0.205E+00 -.135E+01 -.872E-03 -.197E-02 -.609E-02
-.139E+02 0.299E+02 -.334E+03 0.187E+02 -.318E+02 0.323E+03 -.519E+01 0.161E+01 0.105E+02 0.336E-02 -.113E-01 -.507E-02
-.509E+02 -.587E+02 -.253E+03 0.479E+02 0.549E+02 0.248E+03 0.476E+01 0.173E+01 0.407E+01 -.351E-02 -.118E-01 0.932E-03
-.156E+02 -.192E+02 -.332E+03 0.175E+02 0.212E+02 0.327E+03 -.136E+01 -.203E+01 0.438E+01 -.118E-02 -.570E-02 0.379E-02
0.171E+02 0.334E+02 -.402E+03 -.182E+02 -.365E+02 0.400E+03 0.737E+00 0.171E+01 0.136E+00 -.293E-03 -.733E-02 -.441E-02
0.457E+02 0.606E+01 -.266E+03 -.441E+02 -.403E+01 0.266E+03 -.201E+01 -.146E+01 -.642E+00 0.150E-02 -.116E-01 0.534E-03
0.294E+02 -.299E+02 -.409E+03 -.294E+02 0.296E+02 0.408E+03 -.233E+00 0.674E+00 0.627E+00 -.343E-04 -.836E-02 0.460E-02
0.129E+02 -.177E+02 -.333E+03 -.125E+02 0.190E+02 0.328E+03 -.393E+00 -.193E+01 0.324E+01 -.624E-03 -.984E-03 0.582E-02
-.140E+02 -.197E+02 -.423E+03 0.145E+02 0.209E+02 0.419E+03 0.949E+00 0.403E+00 0.182E+01 -.134E-03 0.753E-02 0.587E-02
0.500E+01 -.884E+00 -.366E+03 -.552E+01 -.201E+01 0.360E+03 -.430E+00 0.172E+01 0.671E+01 0.467E-06 0.113E-01 -.227E-03
0.300E+01 0.982E+01 -.411E+03 -.369E+01 -.968E+01 0.412E+03 0.773E+00 -.339E-01 -.324E+01 0.377E-04 0.919E-02 -.274E-02
0.111E+02 0.245E+02 -.376E+03 -.103E+02 -.247E+02 0.371E+03 -.122E+01 0.804E+00 0.743E+01 -.812E-04 0.206E-03 -.647E-02
-.674E+01 0.145E+02 -.348E+03 0.547E+01 -.167E+02 0.342E+03 0.125E+01 -.637E+00 0.629E+01 -.958E-04 0.908E-02 0.389E-03
0.958E+01 0.135E+02 -.364E+03 -.621E+01 -.168E+02 0.356E+03 -.315E+01 0.262E+01 0.896E+01 0.406E-03 -.484E-02 -.632E-02
0.170E+01 -.442E+01 -.343E+03 0.502E-01 0.852E+01 0.337E+03 -.645E+00 -.344E+01 0.603E+01 0.161E-02 -.933E-02 0.404E-02
0.303E+02 -.198E+02 -.347E+03 -.271E+02 0.209E+02 0.341E+03 -.875E+01 0.134E+01 0.697E+01 0.369E-03 0.672E-02 0.783E-02
-.446E+01 -.418E+00 -.259E+03 0.448E+01 0.408E+00 0.259E+03 -.351E-01 0.681E-02 -.137E+00 -.200E-03 -.115E-02 -.170E-03
0.143E+03 -.420E+02 -.590E+03 -.144E+03 0.429E+02 0.591E+03 0.203E+01 -.101E+01 -.149E+01 -.353E-02 -.598E-02 0.164E-02
0.156E+02 -.906E+02 -.501E+03 -.156E+02 0.915E+02 0.510E+03 0.147E+00 -.309E+01 -.316E+01 -.135E-02 -.907E-02 -.115E-03
-.104E+03 0.711E+01 -.649E+03 0.106E+03 -.861E+01 0.651E+03 -.236E+01 0.213E+01 -.109E+01 0.210E-02 -.698E-02 0.156E-02
0.436E+02 -.299E+02 -.660E+02 -.482E+02 0.329E+02 0.661E+02 0.461E+01 -.301E+01 -.123E+00 -.216E-04 -.294E-03 -.306E-04
0.993E+01 0.504E+02 -.764E+02 -.111E+02 -.556E+02 0.781E+02 0.112E+01 0.514E+01 -.169E+01 -.347E-04 -.227E-03 -.906E-04
-.211E+02 0.122E+01 -.290E+02 0.231E+02 -.136E+01 0.238E+02 -.198E+01 0.140E+00 0.513E+01 -.940E-04 -.359E-03 -.898E-04
0.456E+02 0.570E+02 -.153E+03 -.478E+02 -.623E+02 0.154E+03 0.171E+01 0.544E+01 -.943E+00 -.504E-03 -.139E-02 -.370E-03
0.596E+02 -.443E+02 -.122E+03 -.661E+02 0.496E+02 0.119E+03 0.456E+01 -.398E+01 0.267E+01 -.228E-04 -.225E-02 0.929E-03
0.705E+01 -.387E+02 -.189E+03 -.579E+01 0.416E+02 0.195E+03 -.257E+01 -.221E+01 -.494E+01 -.437E-03 -.122E-02 0.264E-03
-.120E+02 -.723E+02 -.111E+03 0.127E+02 0.789E+02 0.112E+03 -.713E+00 -.512E+01 0.108E+01 -.109E-02 -.279E-02 0.103E-02
0.472E+02 0.155E+02 -.106E+03 -.501E+02 -.169E+02 0.105E+03 0.949E+00 0.112E+01 -.437E+00 -.456E-03 -.295E-02 -.406E-03
-.369E+02 -.222E+02 -.877E+02 0.407E+02 0.245E+02 0.911E+02 -.376E+01 -.226E+01 -.337E+01 -.520E-04 -.256E-03 0.110E-04
-.282E+02 -.604E+02 -.169E+03 0.299E+02 0.668E+02 0.173E+03 -.836E+00 -.555E+01 -.245E+01 0.573E-04 -.135E-02 0.659E-03
0.202E+02 0.460E+02 -.182E+03 -.223E+02 -.491E+02 0.185E+03 0.365E+01 0.296E+01 -.289E+01 -.703E-04 -.153E-02 0.499E-04
-.703E+02 0.354E+02 -.145E+03 0.789E+02 -.406E+02 0.143E+03 -.563E+01 0.396E+01 0.169E+01 0.163E-03 -.190E-02 -.932E-04
-----------------------------------------------------------------------------------------------
0.613E+02 -.271E+02 -.388E+03 -.156E-12 0.121E-12 -.639E-11 -.614E+02 0.273E+02 0.388E+03 -.911E-02 -.718E-01 0.105E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.776852 -0.019712 0.077971
-2.39143 18.28492 10.79530 0.257398 -0.176977 2.987578
8.90215 15.88120 8.06106 0.064905 0.035316 -0.042948
0.13751 17.08306 8.06106 -0.110091 0.095882 -0.102557
-0.53805 18.88584 9.42818 0.237281 -0.527208 -0.041407
-1.04031 14.67935 10.79530 -0.065952 -0.352436 -0.454629
-1.71587 16.48213 6.69394 0.053662 -0.052605 -0.038472
7.72433 13.47749 10.79530 -0.060155 -1.237833 0.095219
6.54652 11.07378 8.06106 0.083889 0.105119 -0.112730
10.25328 12.27563 8.06106 0.013705 0.027302 -0.068761
9.57771 14.07842 9.42818 -0.012608 -0.253219 0.245524
9.07546 9.87192 10.79530 -1.321704 0.147055 -1.419451
8.39990 11.67470 6.69394 0.037645 -0.171783 0.067541
5.36870 8.67006 10.79530 0.338307 -0.403114 -0.398416
4.19088 6.26635 8.06106 -0.046001 -0.111610 -0.124125
7.89764 7.46821 8.06106 0.008914 -0.062328 0.034177
7.22208 9.27099 9.42818 0.229841 0.422265 -0.252769
6.71982 5.06449 10.79530 -0.936299 0.686350 1.099946
6.04426 6.86728 6.69394 -0.000780 -0.076831 -0.028979
3.01306 3.86264 10.79530 0.251151 -0.035669 -1.013117
1.83524 1.45892 8.06106 -0.033265 -0.119316 0.064692
5.54200 2.66078 8.06106 -0.044116 0.056930 -0.034765
4.86644 4.46357 9.42818 0.172215 0.045383 -0.117125
3.68862 2.05985 6.69394 0.055335 -0.092540 -0.044661
3.84427 18.28492 8.06106 0.132006 -0.051236 -0.043907
6.21756 0.85800 9.42818 -0.154760 0.233229 0.108970
10.59988 0.25707 8.06106 0.079569 -0.003177 -0.145846
6.37321 17.08306 10.79530 0.731407 1.284317 -2.213505
5.69765 18.88584 6.69394 0.032948 -0.098744 0.020429
2.66645 15.88120 10.79530 0.379137 0.431293 2.384596
1.99089 17.68399 6.69394 -0.036140 0.044258 -0.061865
1.48863 13.47749 8.06106 0.076189 -0.067170 -0.014236
0.81307 15.28027 9.42818 -0.180200 -0.089462 0.117258
5.19539 14.67935 8.06106 -0.024796 -0.000003 0.054137
4.51983 16.48213 9.42818 -0.020009 0.262850 -0.028569
4.01758 12.27563 10.79530 -1.066190 0.325765 2.092343
3.34201 14.07842 6.69394 0.017378 -0.063947 -0.094904
0.31082 11.07378 10.79530 0.131596 0.412419 2.436152
-0.36475 12.87656 6.69394 -0.023802 0.089219 -0.071626
-0.86700 8.67006 8.06106 -0.032994 -0.076646 0.025090
-1.54256 10.47285 9.42818 0.075384 0.227561 0.078146
2.83976 9.87192 8.06106 -0.024608 0.082448 0.061038
2.16420 11.67470 9.42818 0.151880 -0.254681 -0.025439
1.66194 7.46821 10.79530 -0.539252 -2.099345 -2.035828
0.98638 9.27099 6.69394 0.021410 -0.075823 -0.048498
10.42658 6.26635 10.79530 -0.958111 -0.121771 -1.720705
9.75102 8.06914 6.69394 -0.081452 0.150028 -0.098364
9.24876 3.86264 8.06106 0.002773 0.061458 -0.038638
8.57320 5.66542 9.42818 -0.126540 0.222735 0.469734
0.48412 5.06449 8.06106 -0.165891 0.067582 -0.101062
-0.19144 6.86728 9.42818 0.225665 -0.274873 0.178424
11.77770 2.66078 10.79530 -0.539796 0.799011 -0.615159
11.10214 4.46357 6.69394 0.059939 -0.117162 -0.026128
8.07094 1.45892 10.79530 0.434971 -1.752836 -1.133730
7.39538 3.26171 6.69394 -0.051490 0.057813 -0.058126
9.92432 2.05985 9.42818 0.181805 -0.207013 0.037551
-0.01814 0.85800 6.69394 -0.070040 0.106472 -0.064807
8.22659 17.68399 9.42818 -0.180171 0.240740 0.247453
7.04877 15.28027 6.69394 -0.036399 0.076377 -0.082369
5.87095 12.87656 9.42818 -0.229921 0.147945 0.193102
4.69314 10.47285 6.69394 -0.011337 0.085977 -0.101842
3.51532 8.06914 9.42818 0.011871 -0.123937 -0.001783
2.33750 5.66542 6.69394 -0.022739 0.065112 0.001919
1.15968 3.26171 9.42818 0.012352 0.179511 0.246123
6.68056 16.36145 12.24043 -1.141586 0.075486 0.771495
7.59221 18.90797 12.16061 0.449404 0.087409 2.053801
8.91811 2.01231 12.12024 -1.701602 0.081988 0.748387
9.89099 4.51617 12.13124 1.399857 1.316635 0.778054
11.36061 2.43615 12.49977 3.458961 -0.342419 -2.220810
8.16705 6.84468 12.15551 0.673240 -0.733224 2.129597
9.10316 9.19703 12.32482 1.155756 2.865809 -0.153665
10.67392 7.27705 12.11516 0.172953 -1.495110 0.568921
7.42584 11.66071 12.11274 0.193502 1.546463 -0.031705
8.35035 14.13774 12.19146 -0.421177 0.171405 1.045722
9.90300 12.06646 12.15772 -0.237387 -1.408758 1.655730
9.18002 16.90687 12.12105 1.009361 -0.150033 0.514832
3.04646 13.21390 12.09305 0.331207 -0.391623 -0.302084
3.88865 15.69980 12.11233 -0.979686 0.359958 0.351117
5.49691 13.66923 12.14797 -0.056023 -0.885636 1.515235
2.21247 18.06291 12.08477 -1.538672 1.073780 -0.884168
6.25038 1.29349 12.14719 1.580069 0.792094 1.709020
4.76466 18.49505 12.13003 1.033404 -1.030837 0.831748
4.47904 3.62045 12.11490 -2.399725 0.285493 0.523485
5.50533 6.08897 12.10653 1.878934 -0.393552 0.012605
7.03581 4.07429 12.12404 0.120430 -0.462193 0.220174
3.80590 8.44452 12.09233 0.631900 0.989661 -0.851936
4.66279 10.98589 12.06711 -0.028001 1.560511 -1.114088
6.71381 8.70048 11.94305 -4.942901 0.894960 0.416030
0.09974 5.23928 12.15635 -0.481795 0.431144 1.701763
0.98092 7.73646 12.28965 1.285417 0.587177 0.855487
-0.61158 10.05182 12.11598 0.379866 0.894941 0.375978
0.27210 12.46744 12.09328 0.251099 -0.233182 -0.477572
1.82351 10.48180 12.12810 -0.654387 -0.834845 0.923984
-1.49826 14.87886 12.50112 4.818361 -2.052749 -2.341358
-0.48720 17.30810 12.15531 -0.039082 0.162731 1.742606
1.12255 15.29117 12.13206 0.684482 -0.914265 1.153147
0.85801 0.38416 12.08531 -1.268590 -0.673532 -0.685578
1.84892 2.90735 12.12835 1.924225 1.134978 1.022889
3.42950 0.85998 12.09669 1.326279 -1.100111 0.418929
2.62308 5.66756 12.09559 0.128027 -1.108727 -0.533750
4.78956 8.15967 14.35645 0.775162 0.941241 -1.729976
10.07129 3.01259 13.40423 -3.187141 2.049015 -0.074260
9.30649 7.78764 13.39281 -0.251564 -1.776786 -1.445043
8.57119 12.59501 13.38178 0.339438 -0.502337 -1.867986
7.80764 17.44048 13.38093 0.848509 0.756940 -2.082444
4.15513 14.21289 13.37515 0.266443 0.139958 -2.380485
5.06674 16.89662 12.94588 -1.624921 0.056115 0.151763
3.39196 19.02365 13.36791 0.197595 0.062125 -2.678120
7.35644 2.47913 12.95976 -0.841943 0.687341 0.692265
5.65982 4.59988 13.39548 -0.667090 0.031435 -1.747811
6.65230 7.21180 12.93079 -0.362485 -0.247660 -0.700746
4.67296 9.60082 13.12020 1.683318 -2.133346 -0.622087
5.89359 12.10724 12.91928 0.593823 0.005631 -0.397668
1.25170 6.16951 13.38837 -0.281819 -1.410492 -1.912859
2.21961 8.89661 12.90879 -0.436747 0.564129 -0.975628
0.49882 11.01342 13.40174 -0.249841 0.439162 -0.977784
1.45586 13.66828 12.89941 0.085129 -0.676501 -1.593867
-0.25115 15.84464 13.39063 1.451008 1.635824 -1.514090
0.66431 18.44547 12.94183 -0.949137 -1.166411 0.205239
2.02179 1.39428 13.38517 0.083101 0.117142 -2.311599
2.97261 4.08007 13.03612 -0.423810 0.655205 2.536336
11.78355 0.81837 12.92680 -0.019615 -2.766616 -0.238360
11.07363 5.62222 12.96736 0.218381 -0.721268 1.067440
10.30965 10.50980 12.93756 1.103541 0.644300 -0.142561
9.49664 15.29920 12.92781 -5.543865 2.436714 0.471573
6.60162 9.21664 22.53091 -0.011359 -0.005415 -0.017613
2.76322 9.49278 16.06404 0.360216 -0.175325 -0.231144
4.07074 9.34616 15.07947 0.158406 -2.174811 5.492398
4.78658 9.03780 16.41781 0.035435 0.617027 0.399157
5.68454 9.81585 22.55347 -0.033557 0.024787 0.007876
6.37936 8.19699 22.86408 -0.005826 -0.043049 0.018352
6.99458 9.18900 21.50839 0.023249 -0.001708 -0.041172
2.44799 8.46091 16.23740 -0.540903 0.111120 -0.072234
2.05046 10.10277 15.62706 -2.021129 1.309864 -1.158357
3.21509 9.90178 16.95900 -1.314212 0.698965 0.430111
4.28463 10.32107 14.59368 0.005191 1.479044 1.226946
3.07074 8.87117 14.41370 -2.009608 -0.288001 -1.867778
7.34691 9.66454 23.19669 0.036079 0.020719 0.033556
4.91964 9.99290 16.85950 0.893381 0.868249 1.241170
4.04414 8.44636 16.99224 1.552911 -0.203255 0.097547
5.61543 8.49017 16.20084 2.938362 -1.265612 -0.037346
-----------------------------------------------------------------------------------
total drift: -0.122519 0.147513 -0.044705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -750.3923348598 eV
energy without entropy= -750.3882736058 energy(sigma->0) = -750.39098111
d Force = 0.9007614E-01[-0.249E-01, 0.205E+00] d Energy = 0.8914510E-01 0.931E-03
d Force = 0.6505110E+02[ 0.650E+02, 0.651E+02] d Ewald = 0.6503762E+02 0.135E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1046395E+01 (-0.2249966E+03)
number of electron 578.0000102 magnetization
augmentation part 8.2119690 magnetization
free energy = -0.749345938955E+03 energy without entropy= -0.749389605570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1077469E+02 (-0.1179480E+02)
number of electron 578.0000097 magnetization
augmentation part 8.7391147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
0.6415
free energy = -0.760120630754E+03 energy without entropy= -0.760145794139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.9409609E+00 (-0.4345392E+00)
number of electron 578.0000095 magnetization
augmentation part 8.5860333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
0.8373 0.8373
free energy = -0.759179669816E+03 energy without entropy= -0.759260456232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.4122941E-01 (-0.4896471E+00)
number of electron 578.0000095 magnetization
augmentation part 8.4306067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
1.1068 1.1068 0.3800
free energy = -0.759138440405E+03 energy without entropy= -0.759159704042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.5280964E+00 (-0.1631514E+00)
number of electron 578.0000093 magnetization
augmentation part 8.3096422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
1.2988 1.2988 0.8942 0.3438
free energy = -0.758610343973E+03 energy without entropy= -0.758652320286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.4832058E-02 (-0.5455903E-01)
number of electron 578.0000093 magnetization
augmentation part 8.2075301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
1.5815 1.0138 1.0138 0.9092 0.3356
free energy = -0.758615176031E+03 energy without entropy= -0.758648005559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) :-0.8086401E-03 (-0.1175098E-01)
number of electron 578.0000093 magnetization
augmentation part 8.2442317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
1.9353 1.0597 1.0597 0.3399 0.8347 0.6411
free energy = -0.758615984671E+03 energy without entropy= -0.758647600864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.1477888E-02 (-0.4731725E-02)
number of electron 578.0000093 magnetization
augmentation part 8.2612686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0102
2.2046 1.0395 1.0395 1.0036 1.0036 0.3382 0.4422
free energy = -0.758614506783E+03 energy without entropy= -0.758647721181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.9533387E-03 (-0.1096830E-02)
number of electron 578.0000093 magnetization
augmentation part 8.2624159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
2.3179 1.1313 1.1313 1.0872 1.0872 0.7106 0.3390 0.4305
free energy = -0.758613553444E+03 energy without entropy= -0.758647369335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.8352426E-04 (-0.4632580E-03)
number of electron 578.0000093 magnetization
augmentation part 8.2633979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0525
2.4885 1.3907 1.3907 0.9945 0.9945 0.8589 0.6005 0.3388 0.4158
free energy = -0.758613469920E+03 energy without entropy= -0.758647005516E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.2023438E-03 (-0.1753175E-03)
number of electron 578.0000093 magnetization
augmentation part 8.2573559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
2.5539 1.4536 1.4536 0.9425 0.9425 0.8262 0.8262 0.6237 0.3388 0.4136
free energy = -0.758613672264E+03 energy without entropy= -0.758647742770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.4709821E-04 (-0.4121404E-04)
number of electron 578.0000093 magnetization
augmentation part 8.2576800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
2.6299 1.7031 1.2394 1.0018 1.0018 0.8499 0.7803 0.7803 0.6317 0.3388
0.4171
free energy = -0.758613625166E+03 energy without entropy= -0.758647693215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.6720403E-04 (-0.6453480E-04)
number of electron 578.0000093 magnetization
augmentation part 8.2617232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0075
2.6459 1.8636 1.0315 1.0315 0.9889 0.9541 0.8626 0.7293 0.7293 0.3388
0.4986 0.4155
free energy = -0.758613692370E+03 energy without entropy= -0.758647703440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.5996359E-04 (-0.8952658E-05)
number of electron 578.0000093 magnetization
augmentation part 8.2628105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
2.6000 1.9373 1.1480 1.1480 0.9831 0.9831 0.8160 0.8160 0.9137 0.3388
0.5595 0.4292 0.4292
free energy = -0.758613752333E+03 energy without entropy= -0.758647763748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.5874479E-04 (-0.2834786E-05)
number of electron 578.0000093 magnetization
augmentation part 8.2631952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
2.5350 1.7460 1.7460 0.9714 0.9714 1.1971 0.8210 0.8210 0.8550 0.8550
0.6345 0.3388 0.4153 0.4348
free energy = -0.758613811078E+03 energy without entropy= -0.758647826587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.6043080E-04 (-0.4059128E-05)
number of electron 578.0000093 magnetization
augmentation part 8.2624998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
2.5750 1.6957 1.6957 1.2441 0.9051 0.9051 0.9622 0.9622 0.9618 0.8985
0.8985 0.6130 0.3388 0.4158 0.4334
free energy = -0.758613871509E+03 energy without entropy= -0.758647900717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4566739E-04 (-0.1103477E-05)
number of electron 578.0000093 magnetization
augmentation part 8.2623006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
2.7842 2.2887 1.7871 0.9311 0.9311 1.0680 1.0680 1.1069 0.8756 0.8756
0.8136 0.8136 0.3388 0.6068 0.4162 0.4374
free energy = -0.758613917176E+03 energy without entropy= -0.758647955717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 18) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.6108576E-04 (-0.9774333E-06)
number of electron 578.0000093 magnetization
augmentation part 8.2623369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0656
2.8971 2.4394 1.4826 1.4826 0.9101 0.9101 0.9688 0.9688 0.9012 0.9012
0.8583 0.8583 0.3388 0.7226 0.6202 0.4161 0.4398
free energy = -0.758613978262E+03 energy without entropy= -0.758648020308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.2683858E-04 (-0.2302312E-06)
number of electron 578.0000093 magnetization
augmentation part 8.2623720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
3.1295 2.4487 1.6001 1.6001 1.1297 1.1297 0.9642 0.9642 0.8193 0.8193
1.0034 0.9445 0.9445 0.3388 0.7102 0.6121 0.4162 0.4405
free energy = -0.758614005101E+03 energy without entropy= -0.758648047801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 20) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.4774531E-04 (-0.6055748E-06)
number of electron 578.0000093 magnetization
augmentation part 8.2624351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
3.3661 2.4992 1.8635 1.3059 1.3059 0.9622 0.9622 0.9978 0.9978 0.8352
0.8352 0.9554 0.9554 0.8912 0.3388 0.6729 0.6224 0.4162 0.4407
free energy = -0.758614052846E+03 energy without entropy= -0.758648093401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 21) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2071233E-04 (-0.2963876E-06)
number of electron 578.0000093 magnetization
augmentation part 8.2623780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
3.8484 2.5292 2.2338 1.3160 1.3160 1.0129 1.0129 0.9866 0.9866 1.1134
1.1134 0.8213 0.8213 0.8195 0.8195 0.3388 0.6694 0.6115 0.4162 0.4409
free energy = -0.758614073558E+03 energy without entropy= -0.758648114557E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 22) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1578024E-04 (-0.1758125E-06)
number of electron 578.0000093 magnetization
augmentation part 8.2623015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
4.8254 2.5542 2.5542 1.4681 1.4681 1.0613 1.0613 0.9778 0.9778 0.9603
0.9603 0.9731 0.9731 0.8308 0.8308 0.8227 0.3388 0.6853 0.6155 0.4162
0.4408
free energy = -0.758614089338E+03 energy without entropy= -0.758648131205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 23) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1085095E-04 (-0.2112551E-06)
number of electron 578.0000093 magnetization
augmentation part 8.2623403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
5.2400 2.6720 2.4812 1.5120 1.5120 1.0273 1.0273 0.9412 0.9412 1.0402
1.0402 0.8260 0.8260 0.9443 0.9443 0.8972 0.3388 0.4162 0.4408 0.6840
0.6073 0.6364
free energy = -0.758614100189E+03 energy without entropy= -0.758648142930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2924928E-05 (-0.5201987E-07)
number of electron 578.0000093 magnetization
augmentation part 8.2623403 magnetization
free energy = -0.758614103114E+03 energy without entropy= -0.758648145767E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6670 2 -92.8839 3 -91.1369 4 -91.0291 5 -91.2151
6 -92.7884 7 -91.2803 8 -92.9598 9 -91.0604 10 -91.0683
11 -91.3420 12 -92.7956 13 -91.3338 14 -92.9697 15 -91.0450
16 -91.0841 17 -91.3489 18 -92.7197 19 -91.2871 20 -92.9031
21 -91.1092 22 -91.0195 23 -91.1525 24 -91.2946 25 -91.0747
26 -91.4089 27 -91.0344 28 -92.8635 29 -91.2939 30 -93.0754
31 -91.2513 32 -91.0755 33 -91.5260 34 -91.0591 35 -91.3371
36 -92.6925 37 -91.2546 38 -92.8127 39 -91.2624 40 -91.1061
41 -91.3297 42 -91.0415 43 -91.1481 44 -92.9130 45 -91.3026
46 -92.7078 47 -91.2931 48 -91.1002 49 -91.3709 50 -91.0535
51 -91.2521 52 -92.8316 53 -91.2889 54 -92.8555 55 -91.2806
56 -91.2628 57 -91.2667 58 -91.4214 59 -91.2913 60 -91.3707
61 -91.2443 62 -91.5147 63 -91.2870 64 -91.4210 65 -79.5762
66 -77.7577 67 -79.1314 68 -77.9108 69 -79.4408 70 -77.2741
71 -79.5545 72 -78.8846 73 -78.1364 74 -79.3814 75 -77.5987
76 -78.1805 77 -78.5448 78 -78.7799 79 -77.6545 80 -78.5346
81 -78.1146 82 -77.8152 83 -77.9686 84 -78.6440 85 -79.0019
86 -78.4528 87 -79.0011 88 -78.8647 89 -77.2165 90 -79.7114
91 -78.2753 92 -78.4372 93 -78.1437 94 -79.2653 95 -77.4977
96 -78.1985 97 -78.9089 98 -78.1283 99 -78.8707 100 -77.9866
101 -78.3502 102 -83.1392 103 -82.6068 104 -82.6412 105 -82.7541
106 -82.6725 107 -83.0500 108 -82.6730 109 -82.8759 110 -82.9447
111 -82.8422 112 -83.5034 113 -82.2808 114 -82.6526 115 -82.4938
116 -82.6045 117 -82.9343 118 -82.6890 119 -82.6092 120 -83.0998
121 -82.6924 122 -82.7206 123 -82.4101 124 -82.7712 125 -83.1154
126 -55.5695 127 -57.4338 128 -59.6108 129 -57.0415 130 -39.0808
131 -39.0633 132 -39.1023 133 -40.7970 134 -40.1278 135 -40.8183
136 -41.1461 137 -39.5810 138 -39.0493 139 -40.9843 140 -41.0049
141 -39.6356
E-fermi : -2.1110 XC(G=0): -3.2129 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8121 2.00000
2 -23.6660 2.00000
3 -23.6317 2.00000
4 -23.5023 2.00000
5 -23.4166 2.00000
6 -23.2354 2.00000
7 -23.1527 2.00000
8 -23.0767 2.00000
9 -23.0680 2.00000
10 -23.0233 2.00000
11 -22.9701 2.00000
12 -22.8412 2.00000
13 -22.7418 2.00000
14 -22.5319 2.00000
15 -22.4890 2.00000
16 -22.4503 2.00000
17 -22.2465 2.00000
18 -22.0035 2.00000
19 -21.9502 2.00000
20 -21.8639 2.00000
21 -21.8333 2.00000
22 -21.7509 2.00000
23 -21.6744 2.00000
24 -21.6091 2.00000
25 -21.5257 2.00000
26 -21.4343 2.00000
27 -21.3812 2.00000
28 -21.3004 2.00000
29 -21.2635 2.00000
30 -21.1254 2.00000
31 -21.0910 2.00000
32 -20.9872 2.00000
33 -20.9813 2.00000
34 -20.9136 2.00000
35 -20.8886 2.00000
36 -20.7269 2.00000
37 -20.5461 2.00000
38 -19.6660 2.00000
39 -15.5534 2.00000
40 -14.4610 2.00000
41 -13.6569 2.00000
42 -13.2563 2.00000
43 -12.9847 2.00000
44 -12.9650 2.00000
45 -12.5440 2.00000
46 -12.5164 2.00000
47 -12.4350 2.00000
48 -12.4025 2.00000
49 -12.3064 2.00000
50 -12.2721 2.00000
51 -12.1513 2.00000
52 -12.1234 2.00000
53 -12.0649 2.00000
54 -11.9988 2.00000
55 -11.7831 2.00000
56 -11.7286 2.00000
57 -11.6470 2.00000
58 -11.5535 2.00000
59 -11.4902 2.00000
60 -11.4801 2.00000
61 -11.4161 2.00000
62 -11.3662 2.00000
63 -11.2783 2.00000
64 -11.2497 2.00000
65 -11.2303 2.00000
66 -11.1914 2.00000
67 -11.1617 2.00000
68 -11.1243 2.00000
69 -11.0932 2.00000
70 -11.0014 2.00000
71 -10.9855 2.00000
72 -10.9730 2.00000
73 -10.9221 2.00000
74 -10.5343 2.00000
75 -10.4273 2.00000
76 -10.4025 2.00000
77 -10.3251 2.00000
78 -10.2457 2.00000
79 -10.2397 2.00000
80 -10.1937 2.00000
81 -10.1429 2.00000
82 -10.0768 2.00000
83 -10.0331 2.00000
84 -10.0122 2.00000
85 -9.9643 2.00000
86 -9.9019 2.00000
87 -9.8918 2.00000
88 -9.8194 2.00000
89 -9.7561 2.00000
90 -9.7045 2.00000
91 -9.6695 2.00000
92 -9.6266 2.00000
93 -9.6064 2.00000
94 -9.5651 2.00000
95 -9.5450 2.00000
96 -9.5193 2.00000
97 -9.5052 2.00000
98 -9.4662 2.00000
99 -9.3998 2.00000
100 -9.3471 2.00000
101 -9.3423 2.00000
102 -9.3318 2.00000
103 -9.2323 2.00000
104 -9.2197 2.00000
105 -9.1656 2.00000
106 -9.1458 2.00000
107 -9.0934 2.00000
108 -9.0095 2.00000
109 -8.9667 2.00000
110 -8.9168 2.00000
111 -8.9062 2.00000
112 -8.8330 2.00000
113 -8.7920 2.00000
114 -8.7795 2.00000
115 -8.7592 2.00000
116 -8.7308 2.00000
117 -8.6759 2.00000
118 -8.6447 2.00000
119 -8.6134 2.00000
120 -8.5585 2.00000
121 -8.5362 2.00000
122 -8.4800 2.00000
123 -8.4503 2.00000
124 -8.4268 2.00000
125 -8.3676 2.00000
126 -8.3119 2.00000
127 -8.2755 2.00000
128 -8.2645 2.00000
129 -8.1491 2.00000
130 -8.1317 2.00000
131 -8.0941 2.00000
132 -8.0396 2.00000
133 -8.0311 2.00000
134 -8.0294 2.00000
135 -7.9591 2.00000
136 -7.8867 2.00000
137 -7.8756 2.00000
138 -7.8532 2.00000
139 -7.8406 2.00000
140 -7.7985 2.00000
141 -7.7600 2.00000
142 -7.7087 2.00000
143 -7.6888 2.00000
144 -7.6762 2.00000
145 -7.6535 2.00000
146 -7.6080 2.00000
147 -7.5295 2.00000
148 -7.5152 2.00000
149 -7.4821 2.00000
150 -7.4373 2.00000
151 -7.3939 2.00000
152 -7.3696 2.00000
153 -7.3433 2.00000
154 -7.2894 2.00000
155 -7.2410 2.00000
156 -7.1940 2.00000
157 -7.1863 2.00000
158 -7.1611 2.00000
159 -7.0995 2.00000
160 -7.0988 2.00000
161 -7.0802 2.00000
162 -7.0369 2.00000
163 -6.9980 2.00000
164 -6.9943 2.00000
165 -6.9495 2.00000
166 -6.9346 2.00000
167 -6.8927 2.00000
168 -6.8900 2.00000
169 -6.8727 2.00000
170 -6.8587 2.00000
171 -6.8494 2.00000
172 -6.8278 2.00000
173 -6.8162 2.00000
174 -6.7687 2.00000
175 -6.7518 2.00000
176 -6.7263 2.00000
177 -6.7009 2.00000
178 -6.6568 2.00000
179 -6.6410 2.00000
180 -6.6068 2.00000
181 -6.5561 2.00000
182 -6.5452 2.00000
183 -6.5281 2.00000
184 -6.4521 2.00000
185 -6.3931 2.00000
186 -6.3861 2.00000
187 -6.3145 2.00000
188 -6.2829 2.00000
189 -6.2607 2.00000
190 -6.2044 2.00000
191 -6.1910 2.00000
192 -6.1681 2.00000
193 -6.1294 2.00000
194 -6.0812 2.00000
195 -6.0336 2.00000
196 -6.0018 2.00000
197 -5.9762 2.00000
198 -5.9366 2.00000
199 -5.9190 2.00000
200 -5.8958 2.00000
201 -5.8504 2.00000
202 -5.8314 2.00000
203 -5.7520 2.00000
204 -5.7218 2.00000
205 -5.7034 2.00000
206 -5.6724 2.00000
207 -5.6088 2.00000
208 -5.5629 2.00000
209 -5.5033 2.00000
210 -5.4404 2.00000
211 -5.4122 2.00000
212 -5.3894 2.00000
213 -5.3797 2.00000
214 -5.2792 2.00000
215 -5.2520 2.00000
216 -5.2093 2.00000
217 -5.1806 2.00000
218 -5.1788 2.00000
219 -5.1465 2.00000
220 -5.0959 2.00000
221 -5.0073 2.00000
222 -4.8993 2.00000
223 -4.8658 2.00000
224 -4.8514 2.00000
225 -4.7912 2.00000
226 -4.7582 2.00000
227 -4.7287 2.00000
228 -4.7054 2.00000
229 -4.6469 2.00000
230 -4.5875 2.00000
231 -4.5719 2.00000
232 -4.5425 2.00000
233 -4.5196 2.00000
234 -4.4865 2.00000
235 -4.4527 2.00000
236 -4.4369 2.00000
237 -4.4123 2.00000
238 -4.3952 2.00000
239 -4.3825 2.00000
240 -4.3454 2.00000
241 -4.2966 2.00000
242 -4.2869 2.00000
243 -4.2299 2.00000
244 -4.1737 2.00000
245 -4.1351 2.00000
246 -4.1292 2.00000
247 -4.0749 2.00000
248 -4.0160 2.00000
249 -4.0053 2.00000
250 -3.9825 2.00000
251 -3.8615 2.00000
252 -3.8484 2.00000
253 -3.7463 2.00000
254 -3.7427 2.00000
255 -3.7235 2.00000
256 -3.6290 2.00000
257 -3.5153 2.00000
258 -3.3551 2.00000
259 -3.2553 2.00000
260 -3.2018 2.00000
261 -3.1429 2.00000
262 -3.1230 2.00000
263 -3.0909 2.00000
264 -3.0469 2.00000
265 -3.0145 2.00000
266 -2.9634 2.00000
267 -2.9412 2.00000
268 -2.9286 2.00000
269 -2.8825 2.00000
270 -2.8803 2.00000
271 -2.8233 2.00001
272 -2.7181 2.00015
273 -2.6700 2.00056
274 -2.6607 2.00071
275 -2.6540 2.00084
276 -2.6125 2.00224
277 -2.5903 2.00363
278 -2.5584 2.00690
279 -2.5201 2.01375
280 -2.4938 2.02089
281 -2.4628 2.03209
282 -2.4455 2.03951
283 -2.3986 2.06061
284 -2.3693 2.06966
285 -2.3559 2.07092
286 -2.3068 2.04572
287 -2.1437 1.27308
288 -2.1139 1.02458
289 -2.0929 0.84762
290 -2.0796 0.73790
291 -2.0218 0.32229
292 -1.9801 0.11425
293 -1.9247 -0.03287
294 -1.8856 -0.06754
295 -1.8560 -0.07020
296 -1.7674 -0.03554
297 -1.7064 -0.01485
298 -1.6266 -0.00326
299 -1.5940 -0.00157
300 -1.5238 -0.00027
301 -1.4777 -0.00007
302 -1.3803 -0.00000
303 -1.3389 -0.00000
304 -1.3082 -0.00000
305 -1.2883 -0.00000
306 -1.2475 -0.00000
307 -1.2041 -0.00000
308 -1.1813 -0.00000
309 -1.1248 -0.00000
310 -1.0024 -0.00000
311 -0.8797 -0.00000
312 -0.8598 -0.00000
313 -0.8295 -0.00000
314 -0.7318 -0.00000
315 -0.6808 -0.00000
316 -0.5830 -0.00000
317 -0.5499 -0.00000
318 -0.4922 -0.00000
319 -0.4825 -0.00000
320 -0.4337 -0.00000
321 -0.3861 -0.00000
322 -0.3505 -0.00000
323 -0.2543 -0.00000
324 -0.1817 -0.00000
325 -0.1523 -0.00000
326 -0.1348 -0.00000
327 -0.1064 -0.00000
328 -0.0571 -0.00000
329 -0.0203 -0.00000
330 -0.0022 -0.00000
331 0.0554 -0.00000
332 0.0601 -0.00000
333 0.0845 -0.00000
334 0.1314 -0.00000
335 0.1631 -0.00000
336 0.2380 -0.00000
337 0.2564 -0.00000
338 0.2635 -0.00000
339 0.2921 -0.00000
340 0.3622 -0.00000
341 0.3777 -0.00000
342 0.4406 -0.00000
343 0.4507 -0.00000
344 0.5023 -0.00000
345 0.5428 -0.00000
346 0.5890 -0.00000
347 0.6146 -0.00000
348 0.6298 -0.00000
349 0.7199 -0.00000
350 0.7613 -0.00000
351 0.7872 -0.00000
352 0.8262 -0.00000
353 0.8372 -0.00000
354 0.8535 -0.00000
355 0.8952 -0.00000
356 0.9489 -0.00000
357 0.9684 -0.00000
358 1.0266 -0.00000
359 1.0676 -0.00000
360 1.1008 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8098 2.00000
2 -23.6662 2.00000
3 -23.6335 2.00000
4 -23.4987 2.00000
5 -23.4177 2.00000
6 -23.2556 2.00000
7 -23.1451 2.00000
8 -23.0905 2.00000
9 -23.0538 2.00000
10 -23.0241 2.00000
11 -22.9628 2.00000
12 -22.8218 2.00000
13 -22.7496 2.00000
14 -22.5266 2.00000
15 -22.4988 2.00000
16 -22.4536 2.00000
17 -22.2476 2.00000
18 -22.0034 2.00000
19 -21.9495 2.00000
20 -21.8641 2.00000
21 -21.8278 2.00000
22 -21.7555 2.00000
23 -21.6738 2.00000
24 -21.6136 2.00000
25 -21.5246 2.00000
26 -21.4304 2.00000
27 -21.3893 2.00000
28 -21.3023 2.00000
29 -21.2628 2.00000
30 -21.1134 2.00000
31 -21.0884 2.00000
32 -20.9949 2.00000
33 -20.9845 2.00000
34 -20.9112 2.00000
35 -20.8902 2.00000
36 -20.7221 2.00000
37 -20.5475 2.00000
38 -19.6659 2.00000
39 -15.5534 2.00000
40 -14.4610 2.00000
41 -13.6570 2.00000
42 -13.1716 2.00000
43 -12.9529 2.00000
44 -12.9172 2.00000
45 -12.8367 2.00000
46 -12.7525 2.00000
47 -12.5389 2.00000
48 -12.3573 2.00000
49 -12.2555 2.00000
50 -12.1074 2.00000
51 -12.0329 2.00000
52 -11.9935 2.00000
53 -11.8448 2.00000
54 -11.8217 2.00000
55 -11.7535 2.00000
56 -11.7339 2.00000
57 -11.6799 2.00000
58 -11.5839 2.00000
59 -11.5557 2.00000
60 -11.5301 2.00000
61 -11.4597 2.00000
62 -11.4083 2.00000
63 -11.3430 2.00000
64 -11.3165 2.00000
65 -11.2862 2.00000
66 -11.2440 2.00000
67 -11.2155 2.00000
68 -11.1677 2.00000
69 -11.1034 2.00000
70 -11.0921 2.00000
71 -11.0053 2.00000
72 -10.8662 2.00000
73 -10.6962 2.00000
74 -10.5127 2.00000
75 -10.4444 2.00000
76 -10.3877 2.00000
77 -10.3206 2.00000
78 -10.2598 2.00000
79 -10.2285 2.00000
80 -10.1859 2.00000
81 -10.1634 2.00000
82 -10.0857 2.00000
83 -10.0616 2.00000
84 -10.0216 2.00000
85 -9.9874 2.00000
86 -9.9455 2.00000
87 -9.8802 2.00000
88 -9.8462 2.00000
89 -9.7878 2.00000
90 -9.7639 2.00000
91 -9.7393 2.00000
92 -9.6767 2.00000
93 -9.6568 2.00000
94 -9.6081 2.00000
95 -9.5596 2.00000
96 -9.5274 2.00000
97 -9.4852 2.00000
98 -9.4280 2.00000
99 -9.3898 2.00000
100 -9.3590 2.00000
101 -9.3275 2.00000
102 -9.3094 2.00000
103 -9.2353 2.00000
104 -9.2032 2.00000
105 -9.1810 2.00000
106 -9.1394 2.00000
107 -9.0905 2.00000
108 -9.0289 2.00000
109 -8.9940 2.00000
110 -8.9610 2.00000
111 -8.9121 2.00000
112 -8.8767 2.00000
113 -8.8253 2.00000
114 -8.7761 2.00000
115 -8.7430 2.00000
116 -8.6749 2.00000
117 -8.6337 2.00000
118 -8.5860 2.00000
119 -8.5740 2.00000
120 -8.5027 2.00000
121 -8.4765 2.00000
122 -8.4419 2.00000
123 -8.4000 2.00000
124 -8.3239 2.00000
125 -8.2950 2.00000
126 -8.2641 2.00000
127 -8.2135 2.00000
128 -8.1934 2.00000
129 -8.1675 2.00000
130 -8.1261 2.00000
131 -8.1075 2.00000
132 -8.0649 2.00000
133 -8.0359 2.00000
134 -8.0035 2.00000
135 -7.9216 2.00000
136 -7.9080 2.00000
137 -7.8625 2.00000
138 -7.8395 2.00000
139 -7.8013 2.00000
140 -7.7889 2.00000
141 -7.7334 2.00000
142 -7.6802 2.00000
143 -7.6635 2.00000
144 -7.6242 2.00000
145 -7.6108 2.00000
146 -7.5799 2.00000
147 -7.5518 2.00000
148 -7.5107 2.00000
149 -7.4818 2.00000
150 -7.4414 2.00000
151 -7.3894 2.00000
152 -7.3774 2.00000
153 -7.3431 2.00000
154 -7.3137 2.00000
155 -7.2528 2.00000
156 -7.2423 2.00000
157 -7.2127 2.00000
158 -7.1571 2.00000
159 -7.1384 2.00000
160 -7.1101 2.00000
161 -7.0675 2.00000
162 -7.0523 2.00000
163 -7.0093 2.00000
164 -6.9840 2.00000
165 -6.9471 2.00000
166 -6.9383 2.00000
167 -6.9234 2.00000
168 -6.8900 2.00000
169 -6.8795 2.00000
170 -6.8727 2.00000
171 -6.8587 2.00000
172 -6.8492 2.00000
173 -6.8118 2.00000
174 -6.7855 2.00000
175 -6.7408 2.00000
176 -6.7128 2.00000
177 -6.6825 2.00000
178 -6.6741 2.00000
179 -6.6580 2.00000
180 -6.6211 2.00000
181 -6.5989 2.00000
182 -6.5737 2.00000
183 -6.5584 2.00000
184 -6.5353 2.00000
185 -6.4960 2.00000
186 -6.4560 2.00000
187 -6.4165 2.00000
188 -6.3958 2.00000
189 -6.3682 2.00000
190 -6.3345 2.00000
191 -6.2602 2.00000
192 -6.1934 2.00000
193 -6.1576 2.00000
194 -6.1194 2.00000
195 -6.1090 2.00000
196 -6.0624 2.00000
197 -5.9869 2.00000
198 -5.9419 2.00000
199 -5.9289 2.00000
200 -5.8460 2.00000
201 -5.7719 2.00000
202 -5.7206 2.00000
203 -5.6818 2.00000
204 -5.6316 2.00000
205 -5.6108 2.00000
206 -5.5499 2.00000
207 -5.5385 2.00000
208 -5.5078 2.00000
209 -5.4467 2.00000
210 -5.4048 2.00000
211 -5.3831 2.00000
212 -5.3189 2.00000
213 -5.2648 2.00000
214 -5.2475 2.00000
215 -5.2214 2.00000
216 -5.1676 2.00000
217 -5.1341 2.00000
218 -5.1064 2.00000
219 -5.0844 2.00000
220 -5.0687 2.00000
221 -5.0562 2.00000
222 -5.0180 2.00000
223 -4.9754 2.00000
224 -4.9266 2.00000
225 -4.8872 2.00000
226 -4.8419 2.00000
227 -4.8041 2.00000
228 -4.7600 2.00000
229 -4.7404 2.00000
230 -4.7090 2.00000
231 -4.6878 2.00000
232 -4.6521 2.00000
233 -4.6163 2.00000
234 -4.5874 2.00000
235 -4.5411 2.00000
236 -4.4975 2.00000
237 -4.4746 2.00000
238 -4.4346 2.00000
239 -4.4099 2.00000
240 -4.3261 2.00000
241 -4.2920 2.00000
242 -4.2162 2.00000
243 -4.1302 2.00000
244 -4.0870 2.00000
245 -4.0564 2.00000
246 -4.0070 2.00000
247 -3.9416 2.00000
248 -3.9070 2.00000
249 -3.8660 2.00000
250 -3.8444 2.00000
251 -3.8003 2.00000
252 -3.7608 2.00000
253 -3.6925 2.00000
254 -3.6568 2.00000
255 -3.5156 2.00000
256 -3.4896 2.00000
257 -3.4633 2.00000
258 -3.4339 2.00000
259 -3.3469 2.00000
260 -3.2672 2.00000
261 -3.2602 2.00000
262 -3.2027 2.00000
263 -3.1610 2.00000
264 -3.0623 2.00000
265 -3.0490 2.00000
266 -2.9939 2.00000
267 -2.9437 2.00000
268 -2.9022 2.00000
269 -2.8892 2.00000
270 -2.8526 2.00000
271 -2.7626 2.00004
272 -2.7433 2.00007
273 -2.6703 2.00056
274 -2.6523 2.00088
275 -2.6406 2.00117
276 -2.6082 2.00246
277 -2.5788 2.00461
278 -2.5651 2.00606
279 -2.5147 2.01505
280 -2.4764 2.02682
281 -2.4448 2.03980
282 -2.4225 2.05003
283 -2.3484 2.07046
284 -2.2849 2.01159
285 -2.2670 1.96949
286 -2.2614 1.95369
287 -2.2534 1.92812
288 -2.2078 1.72250
289 -2.1350 1.20206
290 -2.1015 0.92034
291 -2.0398 0.43820
292 -1.9791 0.11033
293 -1.9122 -0.04899
294 -1.8762 -0.07005
295 -1.8289 -0.06276
296 -1.7935 -0.04731
297 -1.7282 -0.02091
298 -1.6798 -0.00936
299 -1.6412 -0.00443
300 -1.6098 -0.00225
301 -1.5557 -0.00062
302 -1.5008 -0.00014
303 -1.4694 -0.00006
304 -1.3788 -0.00000
305 -1.3093 -0.00000
306 -1.2780 -0.00000
307 -1.2590 -0.00000
308 -1.1282 -0.00000
309 -1.0438 -0.00000
310 -0.9629 -0.00000
311 -0.8850 -0.00000
312 -0.8219 -0.00000
313 -0.7565 -0.00000
314 -0.6980 -0.00000
315 -0.6151 -0.00000
316 -0.5734 -0.00000
317 -0.5521 -0.00000
318 -0.4624 -0.00000
319 -0.4397 -0.00000
320 -0.3850 -0.00000
321 -0.3252 -0.00000
322 -0.2980 -0.00000
323 -0.2512 -0.00000
324 -0.2316 -0.00000
325 -0.2105 -0.00000
326 -0.1449 -0.00000
327 -0.0808 -0.00000
328 -0.0694 -0.00000
329 -0.0263 -0.00000
330 0.0382 -0.00000
331 0.0496 -0.00000
332 0.1073 -0.00000
333 0.1556 -0.00000
334 0.1786 -0.00000
335 0.2214 -0.00000
336 0.2530 -0.00000
337 0.2894 -0.00000
338 0.3140 -0.00000
339 0.3444 -0.00000
340 0.3589 -0.00000
341 0.3909 -0.00000
342 0.4436 -0.00000
343 0.4912 -0.00000
344 0.5388 -0.00000
345 0.5535 -0.00000
346 0.6189 -0.00000
347 0.6430 -0.00000
348 0.6751 -0.00000
349 0.7057 -0.00000
350 0.7675 -0.00000
351 0.7780 -0.00000
352 0.8160 -0.00000
353 0.8617 -0.00000
354 0.9013 -0.00000
355 0.9458 -0.00000
356 0.9960 -0.00000
357 1.0229 -0.00000
358 1.0530 -0.00000
359 1.0573 -0.00000
360 1.1082 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.8121 2.00000
2 -23.6646 2.00000
3 -23.6342 2.00000
4 -23.5000 2.00000
5 -23.4178 2.00000
6 -23.2352 2.00000
7 -23.1518 2.00000
8 -23.0808 2.00000
9 -23.0678 2.00000
10 -23.0213 2.00000
11 -22.9673 2.00000
12 -22.8424 2.00000
13 -22.7435 2.00000
14 -22.5292 2.00000
15 -22.4907 2.00000
16 -22.4502 2.00000
17 -22.2459 2.00000
18 -22.0037 2.00000
19 -21.9510 2.00000
20 -21.8642 2.00000
21 -21.8326 2.00000
22 -21.7514 2.00000
23 -21.6743 2.00000
24 -21.6078 2.00000
25 -21.5272 2.00000
26 -21.4348 2.00000
27 -21.3799 2.00000
28 -21.3000 2.00000
29 -21.2640 2.00000
30 -21.1253 2.00000
31 -21.0912 2.00000
32 -20.9869 2.00000
33 -20.9814 2.00000
34 -20.9136 2.00000
35 -20.8886 2.00000
36 -20.7269 2.00000
37 -20.5461 2.00000
38 -19.6659 2.00000
39 -15.5534 2.00000
40 -14.4610 2.00000
41 -13.6569 2.00000
42 -13.2253 2.00000
43 -13.1268 2.00000
44 -12.7752 2.00000
45 -12.5633 2.00000
46 -12.5288 2.00000
47 -12.4889 2.00000
48 -12.4384 2.00000
49 -12.3323 2.00000
50 -12.2979 2.00000
51 -12.1758 2.00000
52 -12.0911 2.00000
53 -11.9997 2.00000
54 -11.8986 2.00000
55 -11.7836 2.00000
56 -11.7437 2.00000
57 -11.6589 2.00000
58 -11.5525 2.00000
59 -11.5195 2.00000
60 -11.4851 2.00000
61 -11.4275 2.00000
62 -11.3937 2.00000
63 -11.2838 2.00000
64 -11.2748 2.00000
65 -11.2549 2.00000
66 -11.1959 2.00000
67 -11.1312 2.00000
68 -11.1062 2.00000
69 -11.0863 2.00000
70 -11.0437 2.00000
71 -11.0177 2.00000
72 -11.0053 2.00000
73 -10.6893 2.00000
74 -10.5351 2.00000
75 -10.4498 2.00000
76 -10.4133 2.00000
77 -10.3266 2.00000
78 -10.2806 2.00000
79 -10.2662 2.00000
80 -10.1887 2.00000
81 -10.1781 2.00000
82 -10.0696 2.00000
83 -10.0447 2.00000
84 -10.0064 2.00000
85 -9.9837 2.00000
86 -9.9234 2.00000
87 -9.8976 2.00000
88 -9.8084 2.00000
89 -9.7486 2.00000
90 -9.7213 2.00000
91 -9.7024 2.00000
92 -9.6339 2.00000
93 -9.5849 2.00000
94 -9.5650 2.00000
95 -9.5218 2.00000
96 -9.5072 2.00000
97 -9.4555 2.00000
98 -9.4433 2.00000
99 -9.4116 2.00000
100 -9.3648 2.00000
101 -9.3362 2.00000
102 -9.3095 2.00000
103 -9.2346 2.00000
104 -9.2127 2.00000
105 -9.1625 2.00000
106 -9.1350 2.00000
107 -9.0966 2.00000
108 -9.0270 2.00000
109 -8.9533 2.00000
110 -8.9187 2.00000
111 -8.8920 2.00000
112 -8.8303 2.00000
113 -8.7955 2.00000
114 -8.7798 2.00000
115 -8.7660 2.00000
116 -8.7257 2.00000
117 -8.6786 2.00000
118 -8.6594 2.00000
119 -8.6049 2.00000
120 -8.5611 2.00000
121 -8.5349 2.00000
122 -8.4680 2.00000
123 -8.4585 2.00000
124 -8.4386 2.00000
125 -8.3632 2.00000
126 -8.3154 2.00000
127 -8.2976 2.00000
128 -8.2541 2.00000
129 -8.2091 2.00000
130 -8.1350 2.00000
131 -8.1116 2.00000
132 -8.0457 2.00000
133 -8.0290 2.00000
134 -7.9939 2.00000
135 -7.9538 2.00000
136 -7.9006 2.00000
137 -7.8743 2.00000
138 -7.8602 2.00000
139 -7.8230 2.00000
140 -7.7866 2.00000
141 -7.7696 2.00000
142 -7.7049 2.00000
143 -7.6801 2.00000
144 -7.6659 2.00000
145 -7.6370 2.00000
146 -7.5905 2.00000
147 -7.5428 2.00000
148 -7.5128 2.00000
149 -7.4860 2.00000
150 -7.4503 2.00000
151 -7.4072 2.00000
152 -7.3455 2.00000
153 -7.3207 2.00000
154 -7.2676 2.00000
155 -7.2451 2.00000
156 -7.2140 2.00000
157 -7.1771 2.00000
158 -7.1363 2.00000
159 -7.1197 2.00000
160 -7.0951 2.00000
161 -7.0731 2.00000
162 -7.0373 2.00000
163 -7.0039 2.00000
164 -6.9765 2.00000
165 -6.9549 2.00000
166 -6.9085 2.00000
167 -6.8905 2.00000
168 -6.8900 2.00000
169 -6.8727 2.00000
170 -6.8615 2.00000
171 -6.8587 2.00000
172 -6.8342 2.00000
173 -6.8127 2.00000
174 -6.7961 2.00000
175 -6.7470 2.00000
176 -6.7123 2.00000
177 -6.6870 2.00000
178 -6.6594 2.00000
179 -6.6351 2.00000
180 -6.6119 2.00000
181 -6.5893 2.00000
182 -6.5484 2.00000
183 -6.5236 2.00000
184 -6.4817 2.00000
185 -6.4253 2.00000
186 -6.4127 2.00000
187 -6.3579 2.00000
188 -6.3122 2.00000
189 -6.2569 2.00000
190 -6.2119 2.00000
191 -6.2008 2.00000
192 -6.1637 2.00000
193 -6.1458 2.00000
194 -6.0797 2.00000
195 -6.0548 2.00000
196 -6.0184 2.00000
197 -5.9863 2.00000
198 -5.9449 2.00000
199 -5.8981 2.00000
200 -5.8621 2.00000
201 -5.7961 2.00000
202 -5.7864 2.00000
203 -5.7590 2.00000
204 -5.7269 2.00000
205 -5.7037 2.00000
206 -5.6744 2.00000
207 -5.6060 2.00000
208 -5.5868 2.00000
209 -5.5431 2.00000
210 -5.5047 2.00000
211 -5.4235 2.00000
212 -5.3994 2.00000
213 -5.2842 2.00000
214 -5.2537 2.00000
215 -5.1974 2.00000
216 -5.1873 2.00000
217 -5.1613 2.00000
218 -5.1135 2.00000
219 -5.0617 2.00000
220 -5.0504 2.00000
221 -4.9284 2.00000
222 -4.8802 2.00000
223 -4.8326 2.00000
224 -4.8040 2.00000
225 -4.7772 2.00000
226 -4.7508 2.00000
227 -4.7278 2.00000
228 -4.7095 2.00000
229 -4.6774 2.00000
230 -4.6381 2.00000
231 -4.5948 2.00000
232 -4.5750 2.00000
233 -4.5540 2.00000
234 -4.5364 2.00000
235 -4.5021 2.00000
236 -4.4574 2.00000
237 -4.4167 2.00000
238 -4.3900 2.00000
239 -4.3704 2.00000
240 -4.3349 2.00000
241 -4.2844 2.00000
242 -4.2801 2.00000
243 -4.2666 2.00000
244 -4.2280 2.00000
245 -4.2079 2.00000
246 -4.1726 2.00000
247 -4.1298 2.00000
248 -4.1057 2.00000
249 -4.0516 2.00000
250 -3.9969 2.00000
251 -3.9688 2.00000
252 -3.7743 2.00000
253 -3.7671 2.00000
254 -3.7253 2.00000
255 -3.5467 2.00000
256 -3.5073 2.00000
257 -3.5006 2.00000
258 -3.3416 2.00000
259 -3.3107 2.00000
260 -3.2311 2.00000
261 -3.1678 2.00000
262 -3.1200 2.00000
263 -3.0784 2.00000
264 -3.0579 2.00000
265 -3.0319 2.00000
266 -2.9312 2.00000
267 -2.8850 2.00000
268 -2.8768 2.00000
269 -2.8586 2.00000
270 -2.8356 2.00000
271 -2.7853 2.00002
272 -2.7454 2.00007
273 -2.7235 2.00013
274 -2.6990 2.00026
275 -2.6462 2.00102
276 -2.5943 2.00333
277 -2.5761 2.00487
278 -2.5560 2.00723
279 -2.5265 2.01234
280 -2.5049 2.01762
281 -2.4776 2.02639
282 -2.4542 2.03571
283 -2.4335 2.04496
284 -2.4016 2.05934
285 -2.3762 2.06815
286 -2.3252 2.06204
287 -2.3039 2.04214
288 -2.2665 1.96837
289 -2.1621 1.41772
290 -2.0543 0.54106
291 -1.9639 0.05675
292 -1.8910 -0.06523
293 -1.8185 -0.05859
294 -1.8007 -0.05063
295 -1.7133 -0.01660
296 -1.6594 -0.00638
297 -1.6256 -0.00319
298 -1.6078 -0.00216
299 -1.5549 -0.00060
300 -1.5334 -0.00035
301 -1.5035 -0.00015
302 -1.4743 -0.00006
303 -1.4067 -0.00001
304 -1.3159 -0.00000
305 -1.2860 -0.00000
306 -1.2245 -0.00000
307 -1.1819 -0.00000
308 -1.0965 -0.00000
309 -1.0800 -0.00000
310 -1.0107 -0.00000
311 -0.9649 -0.00000
312 -0.8746 -0.00000
313 -0.8616 -0.00000
314 -0.7737 -0.00000
315 -0.7373 -0.00000
316 -0.6881 -0.00000
317 -0.5863 -0.00000
318 -0.5265 -0.00000
319 -0.4204 -0.00000
320 -0.3867 -0.00000
321 -0.3171 -0.00000
322 -0.2960 -0.00000
323 -0.2543 -0.00000
324 -0.2239 -0.00000
325 -0.1849 -0.00000
326 -0.1247 -0.00000
327 -0.0999 -0.00000
328 -0.0950 -0.00000
329 -0.0365 -0.00000
330 -0.0128 -0.00000
331 0.0227 -0.00000
332 0.0758 -0.00000
333 0.1275 -0.00000
334 0.1792 -0.00000
335 0.1991 -0.00000
336 0.2308 -0.00000
337 0.2551 -0.00000
338 0.2781 -0.00000
339 0.3228 -0.00000
340 0.3499 -0.00000
341 0.3949 -0.00000
342 0.4100 -0.00000
343 0.4740 -0.00000
344 0.5147 -0.00000
345 0.5553 -0.00000
346 0.5939 -0.00000
347 0.6233 -0.00000
348 0.6557 -0.00000
349 0.6889 -0.00000
350 0.6956 -0.00000
351 0.7358 -0.00000
352 0.7561 -0.00000
353 0.8437 -0.00000
354 0.8631 -0.00000
355 0.9061 -0.00000
356 0.9404 -0.00000
357 0.9739 -0.00000
358 1.0038 -0.00000
359 1.0452 -0.00000
360 1.0681 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.8097 2.00000
2 -23.6645 2.00000
3 -23.6363 2.00000
4 -23.4963 2.00000
5 -23.4191 2.00000
6 -23.2547 2.00000
7 -23.1509 2.00000
8 -23.0820 2.00000
9 -23.0508 2.00000
10 -23.0309 2.00000
11 -22.9623 2.00000
12 -22.8214 2.00000
13 -22.7506 2.00000
14 -22.5273 2.00000
15 -22.4974 2.00000
16 -22.4539 2.00000
17 -22.2467 2.00000
18 -22.0041 2.00000
19 -21.9500 2.00000
20 -21.8647 2.00000
21 -21.8267 2.00000
22 -21.7557 2.00000
23 -21.6738 2.00000
24 -21.6128 2.00000
25 -21.5255 2.00000
26 -21.4307 2.00000
27 -21.3886 2.00000
28 -21.3018 2.00000
29 -21.2632 2.00000
30 -21.1140 2.00000
31 -21.0876 2.00000
32 -20.9958 2.00000
33 -20.9837 2.00000
34 -20.9112 2.00000
35 -20.8902 2.00000
36 -20.7221 2.00000
37 -20.5475 2.00000
38 -19.6659 2.00000
39 -15.5534 2.00000
40 -14.4610 2.00000
41 -13.6570 2.00000
42 -13.1250 2.00000
43 -13.0783 2.00000
44 -12.9220 2.00000
45 -12.7245 2.00000
46 -12.6361 2.00000
47 -12.5968 2.00000
48 -12.5377 2.00000
49 -12.1768 2.00000
50 -12.0774 2.00000
51 -12.0083 2.00000
52 -11.9784 2.00000
53 -11.9296 2.00000
54 -11.8330 2.00000
55 -11.7538 2.00000
56 -11.7350 2.00000
57 -11.6164 2.00000
58 -11.5771 2.00000
59 -11.5525 2.00000
60 -11.5239 2.00000
61 -11.4510 2.00000
62 -11.4321 2.00000
63 -11.3552 2.00000
64 -11.3221 2.00000
65 -11.3017 2.00000
66 -11.2568 2.00000
67 -11.2111 2.00000
68 -11.1998 2.00000
69 -11.1455 2.00000
70 -11.0254 2.00000
71 -10.8881 2.00000
72 -10.8583 2.00000
73 -10.7948 2.00000
74 -10.5156 2.00000
75 -10.4474 2.00000
76 -10.3777 2.00000
77 -10.2970 2.00000
78 -10.2657 2.00000
79 -10.2277 2.00000
80 -10.1975 2.00000
81 -10.1621 2.00000
82 -10.1150 2.00000
83 -10.0696 2.00000
84 -10.0386 2.00000
85 -9.9831 2.00000
86 -9.9396 2.00000
87 -9.8976 2.00000
88 -9.8323 2.00000
89 -9.8090 2.00000
90 -9.7550 2.00000
91 -9.7324 2.00000
92 -9.6800 2.00000
93 -9.6376 2.00000
94 -9.6036 2.00000
95 -9.5576 2.00000
96 -9.5209 2.00000
97 -9.4760 2.00000
98 -9.4239 2.00000
99 -9.3913 2.00000
100 -9.3610 2.00000
101 -9.3368 2.00000
102 -9.2665 2.00000
103 -9.2428 2.00000
104 -9.2087 2.00000
105 -9.1769 2.00000
106 -9.1383 2.00000
107 -9.0863 2.00000
108 -9.0240 2.00000
109 -9.0057 2.00000
110 -8.9552 2.00000
111 -8.9378 2.00000
112 -8.8697 2.00000
113 -8.8410 2.00000
114 -8.7638 2.00000
115 -8.7141 2.00000
116 -8.6658 2.00000
117 -8.6346 2.00000
118 -8.5983 2.00000
119 -8.5474 2.00000
120 -8.5078 2.00000
121 -8.4790 2.00000
122 -8.4500 2.00000
123 -8.3997 2.00000
124 -8.3801 2.00000
125 -8.3104 2.00000
126 -8.2737 2.00000
127 -8.2307 2.00000
128 -8.2057 2.00000
129 -8.1501 2.00000
130 -8.1370 2.00000
131 -8.0815 2.00000
132 -8.0583 2.00000
133 -8.0247 2.00000
134 -7.9979 2.00000
135 -7.9556 2.00000
136 -7.8959 2.00000
137 -7.8656 2.00000
138 -7.8290 2.00000
139 -7.7934 2.00000
140 -7.7612 2.00000
141 -7.7110 2.00000
142 -7.6929 2.00000
143 -7.6488 2.00000
144 -7.6293 2.00000
145 -7.6116 2.00000
146 -7.5815 2.00000
147 -7.5459 2.00000
148 -7.5302 2.00000
149 -7.4756 2.00000
150 -7.4244 2.00000
151 -7.3911 2.00000
152 -7.3657 2.00000
153 -7.3323 2.00000
154 -7.3168 2.00000
155 -7.2740 2.00000
156 -7.2310 2.00000
157 -7.2091 2.00000
158 -7.1506 2.00000
159 -7.1231 2.00000
160 -7.1100 2.00000
161 -7.0715 2.00000
162 -7.0622 2.00000
163 -7.0258 2.00000
164 -6.9795 2.00000
165 -6.9603 2.00000
166 -6.9497 2.00000
167 -6.9196 2.00000
168 -6.8900 2.00000
169 -6.8727 2.00000
170 -6.8586 2.00000
171 -6.8545 2.00000
172 -6.8306 2.00000
173 -6.8045 2.00000
174 -6.7876 2.00000
175 -6.7647 2.00000
176 -6.7232 2.00000
177 -6.6959 2.00000
178 -6.6801 2.00000
179 -6.6616 2.00000
180 -6.6381 2.00000
181 -6.6114 2.00000
182 -6.5887 2.00000
183 -6.5621 2.00000
184 -6.5342 2.00000
185 -6.5164 2.00000
186 -6.4543 2.00000
187 -6.4318 2.00000
188 -6.3861 2.00000
189 -6.3696 2.00000
190 -6.3374 2.00000
191 -6.2672 2.00000
192 -6.2235 2.00000
193 -6.1872 2.00000
194 -6.1120 2.00000
195 -6.0783 2.00000
196 -6.0262 2.00000
197 -5.9900 2.00000
198 -5.9381 2.00000
199 -5.8791 2.00000
200 -5.8316 2.00000
201 -5.7927 2.00000
202 -5.7583 2.00000
203 -5.6886 2.00000
204 -5.6536 2.00000
205 -5.6133 2.00000
206 -5.5742 2.00000
207 -5.5524 2.00000
208 -5.5135 2.00000
209 -5.4707 2.00000
210 -5.3925 2.00000
211 -5.3678 2.00000
212 -5.2671 2.00000
213 -5.2393 2.00000
214 -5.2191 2.00000
215 -5.1926 2.00000
216 -5.1576 2.00000
217 -5.1401 2.00000
218 -5.1285 2.00000
219 -5.1085 2.00000
220 -5.0646 2.00000
221 -5.0143 2.00000
222 -4.9786 2.00000
223 -4.9087 2.00000
224 -4.8942 2.00000
225 -4.8591 2.00000
226 -4.8262 2.00000
227 -4.8021 2.00000
228 -4.7624 2.00000
229 -4.7317 2.00000
230 -4.7122 2.00000
231 -4.6484 2.00000
232 -4.6344 2.00000
233 -4.6019 2.00000
234 -4.5578 2.00000
235 -4.5205 2.00000
236 -4.4887 2.00000
237 -4.4491 2.00000
238 -4.4213 2.00000
239 -4.3937 2.00000
240 -4.3650 2.00000
241 -4.3189 2.00000
242 -4.2631 2.00000
243 -4.2124 2.00000
244 -4.1720 2.00000
245 -4.1374 2.00000
246 -4.1072 2.00000
247 -4.0387 2.00000
248 -4.0182 2.00000
249 -3.9507 2.00000
250 -3.8725 2.00000
251 -3.7897 2.00000
252 -3.7190 2.00000
253 -3.6110 2.00000
254 -3.5880 2.00000
255 -3.5012 2.00000
256 -3.4607 2.00000
257 -3.4040 2.00000
258 -3.3742 2.00000
259 -3.3424 2.00000
260 -3.2703 2.00000
261 -3.2388 2.00000
262 -3.1795 2.00000
263 -3.1500 2.00000
264 -3.0698 2.00000
265 -3.0345 2.00000
266 -3.0111 2.00000
267 -2.9935 2.00000
268 -2.9207 2.00000
269 -2.8496 2.00000
270 -2.7970 2.00001
271 -2.7627 2.00004
272 -2.7444 2.00007
273 -2.7044 2.00022
274 -2.6684 2.00058
275 -2.6397 2.00119
276 -2.6134 2.00219
277 -2.5801 2.00448
278 -2.5322 2.01117
279 -2.5037 2.01793
280 -2.4883 2.02267
281 -2.4783 2.02612
282 -2.4241 2.04932
283 -2.4015 2.05938
284 -2.3449 2.06990
285 -2.3245 2.06163
286 -2.2413 1.88357
287 -2.1886 1.60557
288 -2.1589 1.39301
289 -2.1284 1.14701
290 -2.1083 0.97713
291 -2.0848 0.78068
292 -2.0368 0.41793
293 -1.9776 0.10469
294 -1.8853 -0.06767
295 -1.8131 -0.05625
296 -1.7527 -0.02954
297 -1.6972 -0.01272
298 -1.6119 -0.00236
299 -1.5804 -0.00114
300 -1.5374 -0.00038
301 -1.5037 -0.00015
302 -1.4890 -0.00010
303 -1.3772 -0.00000
304 -1.3294 -0.00000
305 -1.2600 -0.00000
306 -1.2238 -0.00000
307 -1.2035 -0.00000
308 -1.1722 -0.00000
309 -1.1255 -0.00000
310 -1.0331 -0.00000
311 -0.9679 -0.00000
312 -0.8874 -0.00000
313 -0.8261 -0.00000
314 -0.7558 -0.00000
315 -0.6796 -0.00000
316 -0.6203 -0.00000
317 -0.5301 -0.00000
318 -0.4583 -0.00000
319 -0.4279 -0.00000
320 -0.3909 -0.00000
321 -0.3148 -0.00000
322 -0.2392 -0.00000
323 -0.2102 -0.00000
324 -0.1904 -0.00000
325 -0.1470 -0.00000
326 -0.1149 -0.00000
327 -0.0863 -0.00000
328 -0.0263 -0.00000
329 0.0225 -0.00000
330 0.0391 -0.00000
331 0.0731 -0.00000
332 0.1004 -0.00000
333 0.1290 -0.00000
334 0.1717 -0.00000
335 0.2264 -0.00000
336 0.2575 -0.00000
337 0.3035 -0.00000
338 0.3297 -0.00000
339 0.3614 -0.00000
340 0.4111 -0.00000
341 0.4383 -0.00000
342 0.4948 -0.00000
343 0.5095 -0.00000
344 0.5298 -0.00000
345 0.5664 -0.00000
346 0.5907 -0.00000
347 0.6037 -0.00000
348 0.6442 -0.00000
349 0.6727 -0.00000
350 0.6869 -0.00000
351 0.7335 -0.00000
352 0.7540 -0.00000
353 0.8161 -0.00000
354 0.8304 -0.00000
355 0.8810 -0.00000
356 0.9118 -0.00000
357 0.9630 -0.00000
358 0.9917 -0.00000
359 1.0176 -0.00000
360 1.0338 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.8097 2.00000
2 -23.6646 2.00000
3 -23.6361 2.00000
4 -23.4964 2.00000
5 -23.4191 2.00000
6 -23.2550 2.00000
7 -23.1494 2.00000
8 -23.0837 2.00000
9 -23.0541 2.00000
10 -23.0270 2.00000
11 -22.9617 2.00000
12 -22.8223 2.00000
13 -22.7508 2.00000
14 -22.5250 2.00000
15 -22.4995 2.00000
16 -22.4538 2.00000
17 -22.2467 2.00000
18 -22.0046 2.00000
19 -21.9494 2.00000
20 -21.8651 2.00000
21 -21.8266 2.00000
22 -21.7555 2.00000
23 -21.6739 2.00000
24 -21.6131 2.00000
25 -21.5248 2.00000
26 -21.4313 2.00000
27 -21.3888 2.00000
28 -21.3017 2.00000
29 -21.2629 2.00000
30 -21.1135 2.00000
31 -21.0884 2.00000
32 -20.9954 2.00000
33 -20.9840 2.00000
34 -20.9112 2.00000
35 -20.8903 2.00000
36 -20.7221 2.00000
37 -20.5475 2.00000
38 -19.6659 2.00000
39 -15.5534 2.00000
40 -14.4610 2.00000
41 -13.6570 2.00000
42 -13.1588 2.00000
43 -13.0073 2.00000
44 -12.8760 2.00000
45 -12.8432 2.00000
46 -12.7652 2.00000
47 -12.4496 2.00000
48 -12.3566 2.00000
49 -12.2869 2.00000
50 -12.1937 2.00000
51 -12.0426 2.00000
52 -11.9654 2.00000
53 -11.8727 2.00000
54 -11.8070 2.00000
55 -11.7688 2.00000
56 -11.7386 2.00000
57 -11.6367 2.00000
58 -11.5694 2.00000
59 -11.5448 2.00000
60 -11.4968 2.00000
61 -11.4561 2.00000
62 -11.3969 2.00000
63 -11.3475 2.00000
64 -11.3228 2.00000
65 -11.3036 2.00000
66 -11.2419 2.00000
67 -11.2244 2.00000
68 -11.2064 2.00000
69 -11.1431 2.00000
70 -11.0726 2.00000
71 -11.0035 2.00000
72 -10.7061 2.00000
73 -10.6530 2.00000
74 -10.6147 2.00000
75 -10.4955 2.00000
76 -10.4376 2.00000
77 -10.3035 2.00000
78 -10.2826 2.00000
79 -10.2374 2.00000
80 -10.1883 2.00000
81 -10.1684 2.00000
82 -10.0941 2.00000
83 -10.0692 2.00000
84 -10.0452 2.00000
85 -9.9592 2.00000
86 -9.9551 2.00000
87 -9.9091 2.00000
88 -9.8094 2.00000
89 -9.7603 2.00000
90 -9.7381 2.00000
91 -9.7271 2.00000
92 -9.6775 2.00000
93 -9.6489 2.00000
94 -9.5957 2.00000
95 -9.5526 2.00000
96 -9.5148 2.00000
97 -9.4854 2.00000
98 -9.4234 2.00000
99 -9.3951 2.00000
100 -9.3722 2.00000
101 -9.3407 2.00000
102 -9.2808 2.00000
103 -9.2347 2.00000
104 -9.2079 2.00000
105 -9.1602 2.00000
106 -9.1435 2.00000
107 -9.0822 2.00000
108 -9.0386 2.00000
109 -9.0200 2.00000
110 -8.9693 2.00000
111 -8.9319 2.00000
112 -8.8688 2.00000
113 -8.8312 2.00000
114 -8.7732 2.00000
115 -8.7251 2.00000
116 -8.6696 2.00000
117 -8.6486 2.00000
118 -8.5977 2.00000
119 -8.5384 2.00000
120 -8.5180 2.00000
121 -8.4696 2.00000
122 -8.4412 2.00000
123 -8.3831 2.00000
124 -8.3450 2.00000
125 -8.3058 2.00000
126 -8.2871 2.00000
127 -8.2306 2.00000
128 -8.2094 2.00000
129 -8.1629 2.00000
130 -8.1264 2.00000
131 -8.0959 2.00000
132 -8.0489 2.00000
133 -8.0314 2.00000
134 -7.9705 2.00000
135 -7.9467 2.00000
136 -7.8968 2.00000
137 -7.8724 2.00000
138 -7.8573 2.00000
139 -7.8076 2.00000
140 -7.7753 2.00000
141 -7.7356 2.00000
142 -7.6934 2.00000
143 -7.6504 2.00000
144 -7.6377 2.00000
145 -7.6019 2.00000
146 -7.5709 2.00000
147 -7.5364 2.00000
148 -7.5128 2.00000
149 -7.4692 2.00000
150 -7.4499 2.00000
151 -7.3933 2.00000
152 -7.3709 2.00000
153 -7.3228 2.00000
154 -7.2856 2.00000
155 -7.2657 2.00000
156 -7.2311 2.00000
157 -7.1976 2.00000
158 -7.1520 2.00000
159 -7.1257 2.00000
160 -7.0962 2.00000
161 -7.0688 2.00000
162 -7.0481 2.00000
163 -7.0264 2.00000
164 -6.9959 2.00000
165 -6.9609 2.00000
166 -6.9443 2.00000
167 -6.9011 2.00000
168 -6.8915 2.00000
169 -6.8900 2.00000
170 -6.8727 2.00000
171 -6.8587 2.00000
172 -6.8553 2.00000
173 -6.8320 2.00000
174 -6.7726 2.00000
175 -6.7556 2.00000
176 -6.7414 2.00000
177 -6.7123 2.00000
178 -6.6872 2.00000
179 -6.6579 2.00000
180 -6.6316 2.00000
181 -6.6053 2.00000
182 -6.5718 2.00000
183 -6.5567 2.00000
184 -6.5271 2.00000
185 -6.5064 2.00000
186 -6.4716 2.00000
187 -6.4488 2.00000
188 -6.4086 2.00000
189 -6.3479 2.00000
190 -6.3140 2.00000
191 -6.2784 2.00000
192 -6.2108 2.00000
193 -6.1808 2.00000
194 -6.1015 2.00000
195 -6.0582 2.00000
196 -6.0187 2.00000
197 -5.9571 2.00000
198 -5.9202 2.00000
199 -5.9042 2.00000
200 -5.8769 2.00000
201 -5.8093 2.00000
202 -5.7665 2.00000
203 -5.7274 2.00000
204 -5.6545 2.00000
205 -5.6362 2.00000
206 -5.5937 2.00000
207 -5.5355 2.00000
208 -5.5018 2.00000
209 -5.4502 2.00000
210 -5.3919 2.00000
211 -5.3377 2.00000
212 -5.2849 2.00000
213 -5.2378 2.00000
214 -5.2141 2.00000
215 -5.1847 2.00000
216 -5.1468 2.00000
217 -5.1252 2.00000
218 -5.1154 2.00000
219 -5.0885 2.00000
220 -5.0481 2.00000
221 -5.0069 2.00000
222 -4.9522 2.00000
223 -4.9384 2.00000
224 -4.9098 2.00000
225 -4.8679 2.00000
226 -4.8298 2.00000
227 -4.7832 2.00000
228 -4.7548 2.00000
229 -4.7251 2.00000
230 -4.7108 2.00000
231 -4.6636 2.00000
232 -4.6319 2.00000
233 -4.5953 2.00000
234 -4.5603 2.00000
235 -4.5310 2.00000
236 -4.5053 2.00000
237 -4.4905 2.00000
238 -4.4569 2.00000
239 -4.4345 2.00000
240 -4.3755 2.00000
241 -4.3291 2.00000
242 -4.3053 2.00000
243 -4.2284 2.00000
244 -4.1953 2.00000
245 -4.1097 2.00000
246 -4.0793 2.00000
247 -4.0081 2.00000
248 -3.9553 2.00000
249 -3.9064 2.00000
250 -3.8343 2.00000
251 -3.7853 2.00000
252 -3.7187 2.00000
253 -3.6680 2.00000
254 -3.5681 2.00000
255 -3.4807 2.00000
256 -3.4661 2.00000
257 -3.4218 2.00000
258 -3.4071 2.00000
259 -3.2917 2.00000
260 -3.2542 2.00000
261 -3.2087 2.00000
262 -3.2008 2.00000
263 -3.1296 2.00000
264 -3.0924 2.00000
265 -3.0771 2.00000
266 -3.0075 2.00000
267 -2.9774 2.00000
268 -2.9458 2.00000
269 -2.8763 2.00000
270 -2.8016 2.00001
271 -2.7736 2.00003
272 -2.7147 2.00017
273 -2.7024 2.00024
274 -2.6791 2.00044
275 -2.6539 2.00084
276 -2.6301 2.00149
277 -2.6020 2.00282
278 -2.5854 2.00403
279 -2.5109 2.01599
280 -2.4856 2.02356
281 -2.4309 2.04617
282 -2.3649 2.07032
283 -2.3585 2.07087
284 -2.3145 2.05372
285 -2.3041 2.04238
286 -2.2774 1.99569
287 -2.2581 1.94357
288 -2.1685 1.46517
289 -2.1270 1.13507
290 -2.0757 0.70646
291 -2.0588 0.57476
292 -1.9686 0.07209
293 -1.8940 -0.06368
294 -1.8557 -0.07015
295 -1.8188 -0.05870
296 -1.7858 -0.04374
297 -1.7695 -0.03646
298 -1.7118 -0.01621
299 -1.6530 -0.00563
300 -1.5727 -0.00095
301 -1.5369 -0.00038
302 -1.4791 -0.00007
303 -1.4217 -0.00001
304 -1.3828 -0.00000
305 -1.3322 -0.00000
306 -1.2653 -0.00000
307 -1.1001 -0.00000
308 -1.0457 -0.00000
309 -0.9841 -0.00000
310 -0.9478 -0.00000
311 -0.9075 -0.00000
312 -0.8727 -0.00000
313 -0.7955 -0.00000
314 -0.7569 -0.00000
315 -0.7079 -0.00000
316 -0.6567 -0.00000
317 -0.6037 -0.00000
318 -0.5216 -0.00000
319 -0.4485 -0.00000
320 -0.3871 -0.00000
321 -0.3002 -0.00000
322 -0.2545 -0.00000
323 -0.2415 -0.00000
324 -0.1701 -0.00000
325 -0.1409 -0.00000
326 -0.1270 -0.00000
327 -0.0366 -0.00000
328 -0.0263 -0.00000
329 0.0200 -0.00000
330 0.0279 -0.00000
331 0.0676 -0.00000
332 0.1152 -0.00000
333 0.1576 -0.00000
334 0.1848 -0.00000
335 0.2109 -0.00000
336 0.2330 -0.00000
337 0.2695 -0.00000
338 0.3080 -0.00000
339 0.3415 -0.00000
340 0.3715 -0.00000
341 0.3985 -0.00000
342 0.4499 -0.00000
343 0.4838 -0.00000
344 0.5052 -0.00000
345 0.5694 -0.00000
346 0.6052 -0.00000
347 0.6339 -0.00000
348 0.6560 -0.00000
349 0.6842 -0.00000
350 0.7602 -0.00000
351 0.7860 -0.00000
352 0.8020 -0.00000
353 0.8433 -0.00000
354 0.8666 -0.00000
355 0.9104 -0.00000
356 0.9181 -0.00000
357 0.9418 -0.00000
358 0.9711 -0.00000
359 1.0265 -0.00000
360 1.0724 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.485 27.192 -0.000 0.020 0.002 -0.000 0.037 0.004
27.192 37.951 -0.000 0.027 0.003 -0.001 0.052 0.006
-0.000 -0.000 4.328 0.000 -0.001 8.073 0.000 -0.002
0.020 0.027 0.000 4.326 -0.001 0.000 8.070 -0.002
0.002 0.003 -0.001 -0.001 4.323 -0.002 -0.002 8.064
-0.000 -0.001 8.073 0.000 -0.002 15.070 0.000 -0.004
0.037 0.052 0.000 8.070 -0.002 0.000 15.065 -0.004
0.004 0.006 -0.002 -0.002 8.064 -0.004 -0.004 15.053
total augmentation occupancy for first ion, spin component: 1
6.611 -3.021 0.352 1.980 -1.248 -0.147 -0.768 0.480
-3.021 1.715 -0.189 -1.541 0.785 0.083 0.532 -0.280
0.352 -0.189 2.075 0.388 -0.190 -0.525 -0.139 0.148
1.980 -1.541 0.388 4.188 -1.032 -0.139 -1.236 0.375
-1.248 0.785 -0.190 -1.032 3.322 0.151 0.381 -0.848
-0.147 0.083 -0.525 -0.139 0.151 0.149 0.052 -0.063
-0.768 0.532 -0.139 -1.236 0.381 0.052 0.390 -0.138
0.480 -0.280 0.148 0.375 -0.848 -0.063 -0.138 0.245
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186362.00664184589.42018************ 61.01465 90.33468 54.08549
Hartree190568.44057189407.65783************ -124.93783 86.68446 43.09417
E(xc) -2225.50130 -2224.12973 -2223.88884 -1.72633 -0.19092 -0.57665
Local ************************375242.80066 27.49851 -171.49763 -101.91733
n-local 2003.20493 1885.35232 1963.90034 46.71320 2.69044 4.31708
augment -166.39415 -152.27028 -178.14899 -6.32827 -0.35351 0.75000
Kinetic 7509.38886 7422.82006 7368.84843 7.54037 -1.87895 21.26105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.3851277 -11.8749445 -6.9406635 9.7743053 5.7885815 21.0137893
in kB 2.1199637 -2.4240868 -1.4168294 1.9952737 1.1816497 4.2896410
external PRESSURE = -0.5736509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.238E+02 -.265E+01 0.184E+03 0.213E+02 0.371E+01 -.190E+03 0.355E+01 -.179E+01 0.546E+01 -.327E-04 0.958E-04 0.119E-03
-.601E+01 0.232E+02 0.153E+03 0.640E+01 -.211E+02 -.163E+03 -.118E+00 -.236E+01 0.118E+02 0.165E-04 0.170E-03 0.156E-03
-.782E+00 -.428E+01 0.411E+03 0.823E+00 0.435E+01 -.412E+03 -.606E-02 -.360E-01 0.136E+01 0.270E-04 0.100E-03 0.446E-04
0.205E+01 -.177E+01 0.412E+03 -.217E+01 0.199E+01 -.413E+03 0.179E-02 -.115E+00 0.108E+01 -.531E-05 0.123E-03 0.268E-04
0.421E+01 0.292E+01 0.297E+03 -.368E+01 -.267E+01 -.296E+03 -.223E+00 -.772E+00 -.903E+00 -.121E-04 0.144E-03 0.317E-04
0.739E+01 -.810E+00 0.167E+03 -.806E+01 0.868E+00 -.174E+03 0.486E+00 -.363E+00 0.685E+01 -.397E-04 0.709E-04 0.229E-03
0.628E+00 -.223E+01 0.519E+03 -.732E+00 0.242E+01 -.521E+03 0.160E+00 -.233E+00 0.236E+01 -.193E-05 0.106E-03 -.491E-05
0.901E+01 -.181E+02 0.182E+03 -.819E+01 0.197E+02 -.191E+03 -.768E+00 -.251E+01 0.911E+01 -.402E-04 -.682E-04 -.205E-03
-.447E+01 -.618E+01 0.426E+03 0.445E+01 0.596E+01 -.427E+03 0.149E+00 0.346E+00 0.106E+01 -.128E-04 -.126E-03 0.560E-04
0.407E+00 -.755E+01 0.417E+03 -.336E+00 0.748E+01 -.418E+03 -.768E-01 0.942E-01 0.116E+01 0.188E-04 -.604E-04 0.679E-04
-.549E+01 -.113E+02 0.293E+03 0.474E+01 0.110E+02 -.292E+03 0.752E+00 0.908E-01 -.240E+00 0.251E-04 0.257E-04 0.501E-04
-.779E+00 -.249E+02 0.190E+03 0.913E+00 0.235E+02 -.197E+03 -.124E+01 0.143E+01 0.522E+01 0.451E-04 -.471E-04 -.201E-03
-.166E+01 -.469E+01 0.526E+03 0.170E+01 0.425E+01 -.528E+03 -.405E-02 0.273E+00 0.205E+01 0.249E-04 -.101E-03 -.218E-05
0.190E+02 -.172E+01 0.216E+03 -.153E+02 0.169E+01 -.224E+03 -.440E+01 -.452E-01 0.691E+01 -.490E-04 -.138E-03 -.851E-04
0.163E+01 0.752E+01 0.426E+03 -.161E+01 -.758E+01 -.427E+03 -.790E-01 -.948E-01 0.912E+00 -.134E-04 -.991E-04 -.390E-07
-.459E+01 0.410E+01 0.425E+03 0.465E+01 -.411E+01 -.427E+03 -.517E-01 -.530E-01 0.141E+01 0.199E-04 -.135E-03 -.487E-06
-.135E+02 -.846E+01 0.321E+03 0.123E+02 0.809E+01 -.321E+03 0.145E+01 0.812E+00 -.431E+00 0.384E-05 -.132E-03 -.193E-04
-.204E+02 0.321E+01 0.195E+03 0.206E+02 -.578E+01 -.203E+03 -.873E+00 0.278E+01 0.810E+01 -.618E-04 0.925E-05 -.701E-04
-.117E+01 0.355E+01 0.529E+03 0.112E+01 -.392E+01 -.531E+03 0.310E-01 0.333E+00 0.242E+01 0.647E-05 -.112E-03 0.170E-04
0.125E+02 0.166E+02 0.186E+03 -.118E+02 -.169E+02 -.195E+03 -.401E+00 0.574E+00 0.998E+01 0.939E-06 -.534E-04 0.794E-04
0.255E+01 0.338E+01 0.412E+03 -.261E+01 -.343E+01 -.414E+03 -.180E-01 -.924E-01 0.143E+01 -.408E-05 0.117E-03 0.386E-05
-.786E+00 0.705E+01 0.415E+03 0.767E+00 -.692E+01 -.417E+03 0.255E-01 -.665E-01 0.112E+01 -.336E-05 0.704E-04 -.186E-04
-.554E+00 0.138E+02 0.311E+03 0.130E+00 -.139E+02 -.310E+03 0.554E+00 0.109E+00 -.132E+01 -.814E-05 -.184E-04 -.209E-04
0.727E+00 0.368E+01 0.521E+03 -.710E+00 -.366E+01 -.524E+03 0.224E-01 -.108E+00 0.251E+01 -.834E-05 0.904E-04 0.959E-05
-.170E+01 -.137E+01 0.412E+03 0.180E+01 0.125E+01 -.414E+03 0.416E-01 0.121E+00 0.122E+01 0.289E-05 0.143E-03 0.756E-05
-.158E+01 0.272E+01 0.298E+03 0.174E+01 -.276E+01 -.298E+03 -.285E+00 0.319E+00 0.277E-02 -.130E-04 0.112E-03 -.767E-05
-.938E-01 0.480E+00 0.409E+03 0.158E+00 -.432E+00 -.410E+03 -.620E-02 -.679E-01 0.965E+00 0.118E-04 0.146E-03 -.316E-05
0.368E+01 -.271E+02 0.174E+03 -.349E+01 0.251E+02 -.181E+03 0.180E+00 0.259E+01 0.535E+01 -.205E-04 0.108E-03 -.211E-04
-.969E+00 -.365E+00 0.519E+03 0.109E+01 0.102E+00 -.521E+03 -.933E-01 0.177E+00 0.231E+01 0.656E-05 0.154E-03 0.137E-04
0.240E+02 -.263E+02 0.156E+03 -.220E+02 0.267E+02 -.166E+03 -.179E+01 0.185E-01 0.116E+02 0.584E-04 0.940E-04 0.165E-03
0.229E+00 -.131E+01 0.520E+03 -.274E+00 0.142E+01 -.523E+03 0.858E-02 -.100E+00 0.266E+01 -.522E-05 0.138E-03 -.189E-04
0.357E+01 -.866E+01 0.420E+03 -.355E+01 0.859E+01 -.422E+03 0.341E-01 -.164E-01 0.126E+01 -.113E-04 -.105E-04 0.511E-04
0.700E+01 -.926E+01 0.299E+03 -.680E+01 0.941E+01 -.300E+03 -.406E+00 -.240E+00 0.446E+00 -.739E-05 0.678E-04 0.568E-04
-.281E+01 -.913E+01 0.417E+03 0.277E+01 0.907E+01 -.418E+03 0.425E-01 0.634E-01 0.126E+01 -.992E-05 0.515E-04 0.578E-04
-.569E+01 -.938E+01 0.298E+03 0.453E+01 0.903E+01 -.297E+03 0.110E+01 0.557E+00 -.460E+00 -.192E-04 0.103E-03 0.638E-04
0.362E+01 -.215E+02 0.200E+03 -.463E+01 0.204E+02 -.208E+03 0.538E-01 0.997E+00 0.987E+01 -.298E-04 -.256E-04 -.248E-04
0.203E+00 -.594E+01 0.524E+03 -.210E+00 0.569E+01 -.527E+03 0.227E-01 0.212E+00 0.257E+01 -.230E-04 0.156E-04 -.364E-04
0.101E+02 -.896E+01 0.210E+03 -.107E+02 0.102E+02 -.219E+03 0.687E+00 -.880E+00 0.102E+02 -.126E-04 -.131E-03 -.107E-03
0.186E+01 -.474E+01 0.524E+03 -.180E+01 0.494E+01 -.526E+03 -.788E-01 -.113E+00 0.260E+01 -.581E-06 -.340E-04 -.251E-04
0.177E+01 0.182E+01 0.422E+03 -.178E+01 -.192E+01 -.423E+03 -.246E-01 0.279E-01 0.131E+01 -.179E-04 -.158E-03 0.167E-04
0.707E+01 -.339E+01 0.310E+03 -.596E+01 0.399E+01 -.309E+03 -.108E+01 -.343E+00 -.527E+00 0.306E-05 -.117E-03 0.210E-04
0.297E+01 -.999E+00 0.430E+03 -.301E+01 0.131E+01 -.431E+03 0.666E-02 -.221E+00 0.129E+01 -.664E-05 -.141E-03 0.378E-04
0.418E+01 -.103E+02 0.318E+03 -.436E+01 0.103E+02 -.317E+03 0.368E+00 -.274E+00 -.117E+01 -.970E-05 -.759E-04 0.365E-04
-.166E+00 0.215E+02 0.198E+03 -.957E+00 -.199E+02 -.206E+03 0.277E+00 -.337E+01 0.678E+01 -.256E-05 -.131E-03 -.980E-04
0.206E+01 0.372E+00 0.528E+03 -.212E+01 -.352E+00 -.531E+03 0.792E-01 -.977E-01 0.245E+01 -.145E-04 -.154E-03 -.128E-04
0.583E+01 0.394E+02 0.201E+03 -.500E+01 -.361E+02 -.207E+03 -.160E+01 -.388E+01 0.436E+01 0.322E-04 -.682E-04 -.158E-04
-.118E+01 0.163E+01 0.526E+03 0.115E+01 -.160E+01 -.529E+03 -.472E-01 0.111E+00 0.262E+01 0.146E-04 -.149E-03 0.138E-04
-.276E+01 0.759E+01 0.414E+03 0.278E+01 -.761E+01 -.415E+03 -.442E-01 0.806E-01 0.126E+01 0.154E-04 0.182E-04 -.232E-04
-.590E+01 0.135E+02 0.305E+03 0.613E+01 -.135E+02 -.305E+03 -.330E+00 0.189E+00 0.297E+00 0.175E-04 -.684E-04 -.613E-04
0.281E+01 0.820E+01 0.417E+03 -.287E+01 -.820E+01 -.418E+03 -.547E-01 0.558E-01 0.113E+01 -.939E-05 -.400E-04 -.179E-04
0.248E+01 0.676E+01 0.306E+03 -.265E+01 -.681E+01 -.305E+03 0.349E+00 -.255E+00 -.502E+00 -.661E-05 -.109E-03 -.331E-04
-.110E+02 -.255E+01 0.156E+03 0.105E+02 0.176E+01 -.164E+03 -.234E-01 0.129E+01 0.760E+01 0.274E-04 0.367E-04 0.214E-04
-.158E+00 0.500E+01 0.521E+03 0.130E+00 -.511E+01 -.524E+03 0.880E-01 -.982E-02 0.242E+01 -.142E-06 -.137E-04 0.371E-04
0.796E+01 0.351E+02 0.179E+03 -.524E+01 -.331E+02 -.186E+03 -.233E+01 -.338E+01 0.616E+01 0.786E-04 0.130E-03 0.107E-03
-.142E+01 0.475E+01 0.522E+03 0.143E+01 -.481E+01 -.524E+03 -.575E-01 0.118E+00 0.260E+01 0.120E-04 0.412E-04 0.247E-04
-.672E+01 0.654E+01 0.291E+03 0.583E+01 -.697E+01 -.290E+03 0.101E+01 0.214E+00 -.102E+01 0.225E-04 0.945E-04 -.147E-04
0.733E+00 0.183E+01 0.518E+03 -.813E+00 -.157E+01 -.521E+03 0.263E-01 -.171E+00 0.248E+01 -.102E-04 0.133E-03 0.285E-04
0.222E+01 -.252E+01 0.295E+03 -.175E+01 0.282E+01 -.295E+03 -.577E+00 -.142E-01 0.249E-01 0.138E-04 0.121E-03 0.160E-04
-.129E+01 -.489E+01 0.520E+03 0.130E+01 0.468E+01 -.523E+03 -.736E-01 0.274E+00 0.265E+01 0.197E-04 0.897E-04 -.383E-06
-.837E+01 -.162E+02 0.313E+03 0.794E+01 0.157E+02 -.313E+03 0.132E+00 0.796E+00 -.127E+00 -.710E-05 -.427E-04 0.434E-04
-.514E+00 -.239E+01 0.530E+03 0.538E+00 0.255E+01 -.533E+03 -.268E-01 -.835E-01 0.281E+01 -.307E-05 -.132E-03 -.176E-04
0.765E+01 0.104E+02 0.325E+03 -.668E+01 -.102E+02 -.325E+03 -.919E+00 -.323E+00 0.502E+00 0.135E-04 -.130E-03 -.180E-04
0.187E+01 0.536E+01 0.526E+03 -.181E+01 -.505E+01 -.528E+03 -.749E-01 -.229E+00 0.232E+01 -.175E-04 -.780E-04 0.120E-04
0.113E+02 0.106E+02 0.295E+03 -.101E+02 -.101E+02 -.294E+03 -.125E+01 -.412E+00 0.255E-01 -.800E-05 0.219E-04 -.347E-05
-.551E+01 0.440E+02 -.376E+03 0.146E+02 -.675E+02 0.387E+03 -.997E+01 0.245E+02 -.105E+02 -.597E-04 0.466E-04 -.152E-04
0.574E+02 -.336E+02 -.310E+03 -.762E+02 0.343E+02 0.292E+03 0.165E+02 -.227E+01 0.181E+02 0.130E-03 0.160E-03 0.357E-05
-.580E+02 0.304E+02 -.318E+03 0.780E+02 -.324E+02 0.326E+03 -.203E+02 0.223E+01 -.669E+01 0.106E-03 0.809E-04 -.947E-04
0.393E+02 0.574E+02 -.266E+03 -.553E+02 -.632E+02 0.254E+03 0.159E+02 0.566E+01 0.118E+02 0.881E-04 0.719E-05 -.904E-04
-.228E+02 -.216E+00 -.450E+03 0.278E+02 0.105E+02 0.462E+03 -.474E+01 -.101E+02 -.124E+02 0.198E-03 0.950E-04 -.160E-03
-.383E+02 0.739E+02 -.289E+03 0.458E+02 -.855E+02 0.273E+03 -.724E+01 0.108E+02 0.177E+02 0.452E-04 -.174E-03 0.463E-04
-.493E+00 -.127E+02 -.386E+03 -.116E+02 0.554E+01 0.398E+03 0.127E+02 0.821E+01 -.114E+02 0.244E-03 0.509E-04 -.583E-04
-.457E+02 -.534E+02 -.283E+03 0.586E+02 0.768E+02 0.290E+03 -.128E+02 -.238E+02 -.668E+01 0.737E-04 -.135E-03 -.289E-04
-.120E+02 0.385E+02 -.233E+03 0.187E+02 -.558E+02 0.222E+03 -.608E+01 0.183E+02 0.103E+02 -.131E-04 0.638E-04 0.111E-03
-.390E+01 -.669E+02 -.340E+03 -.108E+01 0.698E+02 0.345E+03 0.366E+01 -.438E+01 -.534E+01 0.666E-04 -.555E-04 0.108E-04
-.449E+02 -.690E+02 -.281E+03 0.528E+02 0.843E+02 0.263E+03 -.790E+01 -.144E+02 0.185E+02 0.145E-04 -.136E-03 0.239E-03
-.340E+02 -.281E+01 -.271E+03 0.390E+02 0.112E+02 0.262E+03 -.430E+01 -.657E+01 0.860E+01 0.175E-03 0.132E-03 0.406E-04
0.493E+02 -.368E+02 -.252E+03 -.512E+02 0.348E+02 0.252E+03 0.191E+01 0.192E+01 -.286E+00 -.186E-04 0.475E-04 0.966E-04
-.389E+01 -.464E+02 -.304E+03 0.646E+01 0.438E+02 0.305E+03 -.331E+01 0.271E+01 -.995E+00 -.125E-03 0.987E-04 0.162E-03
-.529E+02 -.101E+03 -.297E+03 0.602E+02 0.116E+03 0.282E+03 -.710E+01 -.136E+02 0.162E+02 -.122E-03 -.832E-04 0.197E-03
-.302E+02 0.503E+02 -.254E+03 0.417E+02 -.643E+02 0.248E+03 -.120E+02 0.148E+02 0.433E+01 -.362E-04 0.253E-04 0.438E-04
0.526E+02 -.259E+01 -.329E+03 -.695E+02 0.175E+01 0.315E+03 0.169E+02 0.330E+00 0.142E+02 -.537E-04 0.146E-03 -.576E-04
-.266E+02 -.254E+02 -.286E+03 0.327E+02 0.390E+02 0.274E+03 -.545E+01 -.135E+02 0.119E+02 -.452E-04 0.561E-04 -.869E-04
-.511E+02 0.920E+02 -.286E+03 0.665E+02 -.105E+03 0.281E+03 -.159E+02 0.133E+02 0.532E+01 -.715E-04 -.944E-04 -.121E-03
0.514E+02 0.327E+02 -.218E+03 -.735E+02 -.306E+02 0.209E+03 0.225E+02 -.348E+01 0.842E+01 -.148E-04 -.899E-04 -.138E-03
-.545E+02 0.535E+02 -.289E+03 0.663E+02 -.549E+02 0.294E+03 -.121E+02 0.191E+01 -.515E+01 -.168E-04 -.123E-05 -.151E-03
0.379E+02 0.589E+02 -.108E+03 -.420E+02 -.760E+02 0.100E+03 0.449E+01 0.179E+02 0.626E+01 0.832E-04 -.533E-04 -.902E-04
-.162E+02 -.112E+02 -.176E+03 0.134E+02 0.233E+01 0.175E+03 0.285E+01 0.837E+01 0.342E+00 0.270E-05 0.487E-04 0.391E-04
-.733E+02 -.585E+02 -.165E+03 0.971E+02 0.721E+02 0.169E+03 -.271E+02 -.129E+02 -.213E+01 -.243E-03 -.223E-03 -.817E-04
-.487E+01 0.882E+02 -.275E+03 0.140E+02 -.102E+03 0.256E+03 -.828E+01 0.132E+02 0.194E+02 -.254E-05 -.821E-04 -.468E-04
0.973E+02 0.154E+02 -.350E+03 -.124E+03 -.139E+02 0.358E+03 0.274E+02 -.270E+01 -.821E+01 -.200E-04 -.149E-03 -.156E-03
0.599E+02 0.704E+02 -.257E+03 -.585E+02 -.906E+02 0.252E+03 -.994E+00 0.205E+02 0.457E+01 -.329E-04 -.352E-04 0.140E-04
0.515E+02 -.106E+03 -.242E+03 -.648E+02 0.115E+03 0.240E+03 0.135E+02 -.990E+01 0.359E+00 0.465E-04 -.448E-04 0.833E-04
-.280E+02 -.414E+02 -.224E+03 0.391E+02 0.542E+02 0.212E+03 -.115E+02 -.121E+02 0.121E+02 -.553E-04 -.121E-03 0.679E-04
0.372E+02 0.229E+02 -.451E+03 -.411E+02 -.360E+02 0.463E+03 0.185E+01 0.129E+02 -.131E+02 0.117E-03 -.710E-04 0.263E-03
0.366E+02 -.170E+02 -.305E+03 -.511E+02 0.152E+02 0.289E+03 0.131E+02 0.142E+01 0.166E+02 -.116E-04 0.908E-04 0.151E-03
-.142E+02 -.424E+02 -.308E+03 0.147E+02 0.529E+02 0.299E+03 0.382E+00 -.103E+02 0.905E+01 0.237E-04 0.309E-04 0.226E-03
-.236E+02 -.138E+02 -.262E+03 0.354E+02 0.193E+02 0.262E+03 -.115E+02 -.627E+01 -.104E+01 0.105E-03 0.128E-03 -.387E-04
0.748E+02 0.564E+02 -.304E+03 -.921E+02 -.603E+02 0.297E+03 0.179E+02 0.385E+01 0.746E+01 -.288E-04 0.195E-05 -.125E-03
0.149E+02 -.458E+02 -.314E+03 -.212E+02 0.642E+02 0.322E+03 0.617E+01 -.185E+02 -.679E+01 -.268E-04 0.179E-03 -.183E-04
-.120E+02 0.320E+01 -.207E+03 0.213E+02 0.773E+01 0.200E+03 -.953E+01 -.113E+02 0.597E+01 -.770E-05 -.127E-03 -.149E-03
-.109E+03 0.172E+03 -.690E+03 0.113E+03 -.198E+03 0.692E+03 -.350E+01 0.260E+02 0.260E+00 -.259E-05 0.148E-03 -.104E-04
0.102E+02 0.131E+02 -.405E+03 -.110E+02 -.112E+02 0.405E+03 0.639E+00 -.142E+01 -.216E+01 -.185E-04 0.247E-04 -.168E-03
-.236E+02 0.220E+01 -.411E+03 0.212E+02 -.543E+01 0.407E+03 0.284E+01 0.279E+01 0.338E+01 0.427E-04 -.154E-03 0.454E-04
-.567E+01 -.245E+02 -.414E+03 0.706E+01 0.215E+02 0.409E+03 -.151E+01 0.302E+01 0.486E+01 0.290E-04 -.884E-04 0.178E-03
0.389E+01 0.213E+00 -.414E+03 -.160E+01 0.120E+01 0.410E+03 -.200E+01 -.168E+01 0.354E+01 0.106E-03 0.310E-04 -.307E-04
0.802E+01 -.391E+02 -.408E+03 -.613E+01 0.382E+02 0.404E+03 -.225E+01 0.128E+01 0.320E+01 -.749E-04 0.104E-03 0.826E-04
0.708E+01 0.234E+01 -.357E+03 -.855E+01 0.125E+01 0.352E+03 0.451E+00 -.456E+01 0.551E+01 -.128E-03 0.649E-05 -.243E-04
0.731E+01 0.110E+02 -.405E+03 -.599E+01 -.111E+02 0.401E+03 -.139E+01 -.248E+00 0.186E+01 -.527E-04 -.205E-04 -.123E-03
-.126E+01 0.135E+01 -.375E+03 -.209E-03 -.346E+01 0.369E+03 0.145E+01 0.323E+01 0.770E+01 0.527E-04 -.165E-04 -.114E-03
0.195E+01 0.379E+02 -.400E+03 -.216E+01 -.382E+02 0.400E+03 -.706E+00 -.525E-01 -.691E+00 -.568E-04 -.166E-05 -.945E-04
-.155E+02 0.183E+02 -.328E+03 0.201E+02 -.211E+02 0.317E+03 -.456E+01 0.402E+01 0.120E+02 -.385E-04 -.128E-03 -.276E-04
-.418E+02 -.876E+02 -.252E+03 0.392E+02 0.794E+02 0.252E+03 0.373E+01 0.930E+01 -.143E+01 -.997E-05 -.270E-04 0.491E-04
-.159E+02 -.184E+01 -.336E+03 0.174E+02 0.516E+01 0.330E+03 -.168E+01 -.487E+01 0.695E+01 -.228E-04 -.413E-04 0.124E-03
0.604E+01 0.241E+02 -.393E+03 -.800E+01 -.289E+02 0.389E+03 0.242E+01 0.398E+01 0.289E+01 -.497E-05 -.117E-03 -.900E-04
0.265E+02 0.109E+02 -.259E+03 -.263E+02 -.819E+01 0.259E+03 0.133E+01 -.250E+01 0.575E+00 0.352E-04 -.433E-04 -.831E-06
0.266E+02 -.339E+02 -.413E+03 -.269E+02 0.334E+02 0.411E+03 0.177E+00 0.119E+01 0.241E+01 -.300E-05 -.270E-04 0.821E-04
0.101E+02 -.110E+02 -.321E+03 -.972E+01 0.131E+02 0.316E+03 -.685E-01 -.322E+01 0.462E+01 0.304E-04 0.920E-04 0.831E-04
-.893E+01 -.158E+02 -.421E+03 0.894E+01 0.177E+02 0.414E+03 0.943E+00 -.160E+01 0.568E+01 -.584E-04 -.175E-04 -.721E-04
-.161E+01 -.950E+01 -.373E+03 -.919E-01 0.526E+01 0.366E+03 0.220E+01 0.487E+01 0.851E+01 0.223E-04 0.499E-04 -.787E-04
0.747E+01 0.146E+02 -.391E+03 -.773E+01 -.140E+02 0.392E+03 0.400E+00 -.386E+00 -.322E+01 -.216E-04 0.233E-04 -.188E-03
0.971E+01 0.193E+02 -.403E+03 -.936E+01 -.197E+02 0.398E+03 -.639E+00 0.106E+01 0.693E+01 -.135E-05 -.576E-04 -.156E-03
-.932E+01 -.921E+01 -.352E+03 0.688E+01 0.540E+01 0.343E+03 0.394E+01 0.576E+01 0.964E+01 0.128E-03 0.531E-04 -.127E-03
0.975E+01 0.957E+01 -.379E+03 -.662E+01 -.135E+02 0.370E+03 -.366E+01 0.452E+01 0.112E+02 -.649E-05 -.377E-04 -.843E-04
-.258E+01 0.722E+01 -.347E+03 0.321E+01 -.190E+01 0.339E+03 0.668E+00 -.654E+01 0.904E+01 0.478E-04 0.101E-04 0.640E-04
-.146E+02 -.236E+01 -.344E+03 0.120E+02 0.579E+01 0.338E+03 0.505E+01 -.403E+01 0.630E+01 0.195E-03 0.183E-03 0.516E-04
-.448E+01 -.402E+00 -.260E+03 0.451E+01 0.389E+00 0.260E+03 -.164E-01 0.177E-01 -.135E+00 -.201E-03 0.166E-03 -.172E-03
0.153E+03 -.481E+02 -.580E+03 -.156E+03 0.500E+02 0.580E+03 0.164E+01 -.111E+01 -.111E+01 0.720E-04 0.911E-04 0.453E-04
0.159E+02 -.552E+02 -.483E+03 -.175E+02 0.591E+02 0.484E+03 -.292E+00 -.128E+01 -.606E+01 -.814E-04 0.136E-03 0.323E-04
-.129E+03 0.790E+01 -.661E+03 0.136E+03 -.105E+02 0.665E+03 -.752E+00 0.354E-01 -.753E+00 0.355E-04 0.873E-04 0.169E-03
0.434E+02 -.298E+02 -.662E+02 -.479E+02 0.327E+02 0.663E+02 0.457E+01 -.299E+01 -.131E+00 0.511E-05 0.192E-04 -.538E-04
0.986E+01 0.502E+02 -.765E+02 -.109E+02 -.553E+02 0.781E+02 0.111E+01 0.509E+01 -.168E+01 -.433E-04 0.662E-04 -.563E-04
-.211E+02 0.121E+01 -.294E+02 0.230E+02 -.135E+01 0.244E+02 -.197E+01 0.138E+00 0.508E+01 -.732E-04 0.556E-04 0.190E-04
0.456E+02 0.565E+02 -.152E+03 -.481E+02 -.617E+02 0.153E+03 0.172E+01 0.534E+01 -.814E+00 0.406E-04 0.592E-04 0.132E-04
0.538E+02 -.402E+02 -.123E+03 -.564E+02 0.422E+02 0.122E+03 0.344E+01 -.291E+01 0.195E+01 0.559E-04 0.139E-05 0.225E-04
0.972E+01 -.393E+02 -.188E+03 -.878E+01 0.420E+02 0.193E+03 -.210E+01 -.236E+01 -.486E+01 0.347E-05 0.794E-05 0.235E-04
-.835E+01 -.622E+02 -.115E+03 0.838E+01 0.642E+02 0.117E+03 -.174E-01 -.284E+01 0.163E+00 -.350E-05 0.193E-04 0.176E-04
0.360E+02 0.118E+02 -.112E+03 -.372E+02 -.123E+02 0.112E+03 -.399E+00 0.505E+00 -.163E+01 0.887E-05 0.175E-04 0.174E-05
-.368E+02 -.221E+02 -.876E+02 0.404E+02 0.243E+02 0.909E+02 -.372E+01 -.223E+01 -.333E+01 -.832E-04 0.288E-04 -.825E-04
-.281E+02 -.598E+02 -.168E+03 0.296E+02 0.650E+02 0.172E+03 -.843E+00 -.519E+01 -.239E+01 0.412E-04 0.715E-04 0.992E-04
0.194E+02 0.491E+02 -.182E+03 -.223E+02 -.531E+02 0.186E+03 0.369E+01 0.342E+01 -.284E+01 -.213E-05 -.132E-05 0.855E-04
-.650E+02 0.334E+02 -.143E+03 0.681E+02 -.349E+02 0.143E+03 -.382E+01 0.281E+01 0.125E+01 0.535E-04 -.318E-05 0.405E-04
-----------------------------------------------------------------------------------------------
0.213E+02 -.348E+02 -.408E+03 -.156E-12 0.171E-12 0.256E-11 -.215E+02 0.349E+02 0.408E+03 0.510E-03 0.620E-03 0.199E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 1.027717 -0.730389 -0.451558
-2.39143 18.28492 10.79530 0.274172 -0.212334 1.968453
8.90215 15.88120 8.06106 0.036219 0.025014 -0.017025
0.13751 17.08306 8.06106 -0.116986 0.113237 -0.116709
-0.53805 18.88584 9.42818 0.303047 -0.519442 -0.029464
-1.04031 14.67935 10.79530 -0.180751 -0.305249 0.031671
-1.71587 16.48213 6.69394 0.056792 -0.045750 -0.053822
7.72433 13.47749 10.79530 0.055126 -0.888859 0.208477
6.54652 11.07378 8.06106 0.121757 0.126892 -0.095179
10.25328 12.27563 8.06106 -0.003789 0.027515 -0.085288
9.57771 14.07842 9.42818 0.001922 -0.255435 0.404834
9.07546 9.87192 10.79530 -1.108231 0.029769 -1.429455
8.39990 11.67470 6.69394 0.034599 -0.167364 0.028589
5.36870 8.67006 10.79530 -0.732955 -0.077559 -0.691555
4.19088 6.26635 8.06106 -0.052217 -0.156043 -0.139581
7.89764 7.46821 8.06106 0.012683 -0.066071 0.037524
7.22208 9.27099 9.42818 0.256304 0.444379 -0.262352
6.71982 5.06449 10.79530 -0.718423 0.215302 0.865541
6.04426 6.86728 6.69394 -0.014343 -0.038100 -0.023047
3.01306 3.86264 10.79530 0.273570 0.351189 0.952441
1.83524 1.45892 8.06106 -0.077499 -0.144119 0.060567
5.54200 2.66078 8.06106 0.008578 0.061138 -0.013655
4.86644 4.46357 9.42818 0.131404 0.018798 -0.142106
3.68862 2.05985 6.69394 0.040863 -0.090229 -0.051976
3.84427 18.28492 8.06106 0.142773 -0.003977 -0.032877
6.21756 0.85800 9.42818 -0.133182 0.280060 0.182001
10.59988 0.25707 8.06106 0.059289 -0.020296 -0.116887
6.37321 17.08306 10.79530 0.371191 0.536457 -1.497415
5.69765 18.88584 6.69394 0.025204 -0.086561 -0.005984
2.66645 15.88120 10.79530 0.255465 0.382799 1.695564
1.99089 17.68399 6.69394 -0.035741 0.011379 -0.076926
1.48863 13.47749 8.06106 0.059860 -0.086404 -0.011600
0.81307 15.28027 9.42818 -0.208984 -0.089331 0.197403
5.19539 14.67935 8.06106 0.007759 -0.005337 -0.007421
4.51983 16.48213 9.42818 -0.059933 0.213873 -0.017361
4.01758 12.27563 10.79530 -0.961962 -0.101668 1.811424
3.34201 14.07842 6.69394 0.016738 -0.037880 -0.099058
0.31082 11.07378 10.79530 0.078657 0.387320 1.693855
-0.36475 12.87656 6.69394 -0.025007 0.084727 -0.088217
-0.86700 8.67006 8.06106 -0.032792 -0.073034 0.007202
-1.54256 10.47285 9.42818 0.030952 0.248306 0.122050
2.83976 9.87192 8.06106 -0.032070 0.090161 0.060163
2.16420 11.67470 9.42818 0.186532 -0.279732 -0.020807
1.66194 7.46821 10.79530 -0.845726 -1.775290 -1.437392
0.98638 9.27099 6.69394 0.025798 -0.078583 -0.056989
10.42658 6.26635 10.79530 -0.769650 -0.546249 -1.767670
9.75102 8.06914 6.69394 -0.075377 0.136589 -0.124136
9.24876 3.86264 8.06106 -0.021875 0.056461 -0.023710
8.57320 5.66542 9.42818 -0.095928 0.263762 0.517332
0.48412 5.06449 8.06106 -0.122923 0.057992 -0.093043
-0.19144 6.86728 9.42818 0.187614 -0.300306 0.325422
11.77770 2.66078 10.79530 -0.460357 0.497147 -0.066081
11.10214 4.46357 6.69394 0.061485 -0.124988 -0.045496
8.07094 1.45892 10.79530 0.386701 -1.353042 -1.384531
7.39538 3.26171 6.69394 -0.043003 0.058525 -0.098777
9.92432 2.05985 9.42818 0.128189 -0.217766 0.169934
-0.01814 0.85800 6.69394 -0.051845 0.088703 -0.100584
8.22659 17.68399 9.42818 -0.107290 0.283612 0.270170
7.04877 15.28027 6.69394 -0.063684 0.068477 -0.091942
5.87095 12.87656 9.42818 -0.301719 0.288185 0.133001
4.69314 10.47285 6.69394 -0.001963 0.069236 -0.115070
3.51532 8.06914 9.42818 0.050342 -0.157009 -0.087103
2.33750 5.66542 6.69394 -0.017928 0.076723 -0.006881
1.15968 3.26171 9.42818 0.007201 0.142449 0.275725
6.63176 16.34307 12.31433 -0.892216 0.955916 -0.066463
7.62043 18.91734 12.26676 -2.283723 -1.500937 -0.096541
8.83072 2.01556 12.15806 -0.198607 0.288668 0.792320
9.96392 4.58767 12.17356 -0.025236 -0.171386 -0.153383
11.48933 2.40153 12.51977 0.204234 0.099227 -0.508762
8.18578 6.81991 12.26345 0.307566 -0.751635 1.192571
9.15804 9.29869 12.38329 0.607159 1.071498 0.152295
10.68237 7.20226 12.14373 0.117010 -0.465766 0.587413
7.42992 11.73718 12.11458 0.656281 1.001353 -1.006763
8.33967 14.16159 12.26295 -1.318527 -1.469161 -0.550235
9.89112 11.99016 12.24579 -0.030614 0.822141 0.071574
9.23359 16.89472 12.14899 0.728590 1.808975 -1.083146
3.06579 13.19204 12.07744 0.007690 -0.085365 -0.455113
3.83904 15.72003 12.13064 -0.733624 0.093590 0.090465
5.49438 13.61567 12.22710 0.159490 0.939939 0.573870
2.12987 18.11667 12.04153 -0.380189 0.881402 -1.228197
6.33356 1.33709 12.23449 -0.005046 -0.503698 0.741874
4.81806 18.44057 12.17433 0.607821 0.110276 -0.014955
4.35329 3.63417 12.14142 -0.519021 0.397399 0.387456
5.60646 6.07774 12.10848 0.342221 -1.357865 -0.903362
7.04515 4.04488 12.14010 -0.323352 0.527513 -0.581113
3.83746 8.49359 12.05270 0.414659 0.799205 -1.264033
4.65789 11.08541 12.00876 0.141266 -0.460552 -0.046255
6.63233 8.67696 11.91476 -3.324413 0.624947 1.033410
0.06637 5.26408 12.24600 0.874074 -0.246805 0.413736
1.02329 7.78084 12.38156 0.520129 -1.208274 -0.376666
-0.59278 10.09820 12.13644 0.339026 0.251028 -0.228722
0.28527 12.45398 12.07013 0.183532 -0.283763 -0.763073
1.78795 10.43556 12.17583 -0.371386 0.713073 0.117786
-1.32355 14.80329 12.51629 -2.028324 -0.160860 -0.749936
-0.48576 17.32149 12.24643 -1.345420 -0.435919 0.091956
1.16285 15.24205 12.19086 0.829349 0.255638 0.590508
0.78941 0.34720 12.05083 0.262765 -0.719434 -1.110272
1.94985 2.96913 12.18043 0.576048 -0.047301 0.624584
3.50352 0.80021 12.11337 -0.138328 -0.062887 1.159636
2.63230 5.60746 12.07069 -0.183886 -0.420203 -0.860183
4.83388 8.20061 14.25855 0.292881 -0.078434 1.858621
9.93005 3.10658 13.39002 -0.187898 0.431778 -1.609653
9.29165 7.70648 13.31590 0.431141 -0.441124 -0.709288
8.58979 12.56903 13.28334 -0.125764 0.015352 -0.297635
7.84791 17.48015 13.27295 0.282419 -0.264942 -0.344577
4.16916 14.21923 13.25257 -0.359257 0.393731 -1.145300
4.98406 16.90310 12.95181 -1.024269 -0.963307 0.810041
3.40272 19.02759 13.23033 -0.073069 -0.332765 -1.707601
7.30856 2.51434 12.99315 0.185584 1.118939 1.591629
5.62766 4.60205 13.30624 -0.910225 -0.354292 -1.113012
6.64214 7.18470 12.89538 0.088332 1.230460 0.422772
4.60703 9.55796 13.21398 1.129563 1.137209 -1.487918
5.92587 12.11681 12.89364 -0.151606 -1.551342 0.560155
1.23711 6.09964 13.28991 0.455321 -0.821078 -1.081242
2.19997 8.92870 12.85505 1.474030 0.173398 0.255755
0.48834 11.03431 13.34768 -0.183519 0.666449 0.210455
1.45837 13.63620 12.81616 0.296497 -1.137736 -0.828587
-0.18439 15.92431 13.31010 0.954168 0.247620 -0.802890
0.61346 18.38335 12.94888 0.499628 0.631722 1.253900
2.02531 1.39998 13.26850 0.142044 0.207012 -1.996087
2.95084 4.11344 13.17166 -0.278530 0.666839 1.379572
11.77594 0.68697 12.91025 1.501825 1.942240 1.273619
11.09159 5.57837 13.01920 -0.524182 0.613984 2.137108
10.36543 10.54850 12.92830 1.298582 -1.214242 1.095418
9.24969 15.41027 12.94230 2.456084 -0.596181 0.957440
6.60121 9.21642 22.53022 0.018979 0.004566 0.020965
2.75112 9.49603 16.06275 -1.617510 0.753292 -1.260697
4.10194 9.25287 15.33818 -1.856078 2.594789 -4.881527
4.81791 9.06275 16.45377 6.627295 -2.591842 3.476174
5.68179 9.81780 22.55391 0.052306 -0.033337 0.001465
6.37882 8.19370 22.86538 0.015613 0.062913 -0.020982
6.99621 9.18888 21.50513 -0.015403 0.000165 0.052448
2.42112 8.46572 16.23341 -0.795353 0.128730 0.344022
1.95701 10.16266 15.57081 0.862022 -0.897725 0.333421
3.14643 9.93720 16.97816 -1.158689 0.365325 0.433801
4.28384 10.38992 14.64806 0.012581 -0.824079 1.987386
2.96143 8.84988 14.31658 -1.615347 -0.072110 -1.924658
7.34941 9.66600 23.19900 -0.060827 -0.037335 -0.055950
4.96059 10.03200 16.91633 0.665292 0.081934 0.907175
4.12238 8.43262 16.99895 0.832438 -0.543505 1.336629
5.74820 8.43393 16.19850 -0.656462 1.295170 1.050743
-----------------------------------------------------------------------------------
total drift: -0.174096 0.105822 0.048877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -758.6141031144 eV
energy without entropy= -758.6481457668 energy(sigma->0) = -758.62545067
d Force = 0.8635739E+01[ 0.177E+00, 0.171E+02] d Energy = 0.8221768E+01 0.414E+00
d Force = 0.3644789E+02[ 0.159E+02, 0.570E+02] d Ewald = 0.3502918E+02 0.142E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -8.221768 1 .order -8.635739 -17.094564 -0.176914
(g-gl).g = 0.196E+02 g.g = 0.191E+02 gl.gl = 0.123E+03
g(Force) = 0.191E+02 g(Stress)= 0.000E+00 ortho =-0.459E+00
gamma = 0.15895
trial = 0.89778
opt step = 0.90881 (harmonic = 0.90717) maximal distance =0.26189100
next E = -758.615189 (d E = -8.22285)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.5716869E-05 (-0.3469477E-01)
number of electron 578.0000106 magnetization
augmentation part 8.2652469 magnetization
free energy = -0.758614105906E+03 energy without entropy= -0.758648361562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.1111125E-02 (-0.1255063E-02)
number of electron 578.0000106 magnetization
augmentation part 8.2683426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
0.7475
free energy = -0.758615217032E+03 energy without entropy= -0.758649278006E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.8136433E-04 (-0.3282189E-04)
number of electron 578.0000106 magnetization
augmentation part 8.2671616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
1.0288 1.0288
free energy = -0.758615135667E+03 energy without entropy= -0.758649615661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.4438632E-04 (-0.4988097E-04)
number of electron 578.0000106 magnetization
augmentation part 8.2679290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
1.2575 1.2575 0.3516
free energy = -0.758615180054E+03 energy without entropy= -0.758648859073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.8378992E-04 (-0.3277886E-04)
number of electron 578.0000106 magnetization
augmentation part 8.2679152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
1.5785 1.0688 0.7547 0.3152
free energy = -0.758615096264E+03 energy without entropy= -0.758649406466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.7349045E-06 (-0.5693120E-05)
number of electron 578.0000106 magnetization
augmentation part 8.2679152 magnetization
free energy = -0.758615096999E+03 energy without entropy= -0.758649336585E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6651 2 -92.8836 3 -91.1368 4 -91.0283 5 -91.2144
6 -92.7855 7 -91.2794 8 -92.9604 9 -91.0599 10 -91.0678
11 -91.3421 12 -92.7948 13 -91.3328 14 -92.9680 15 -91.0443
16 -91.0836 17 -91.3484 18 -92.7208 19 -91.2863 20 -92.9004
21 -91.1085 22 -91.0189 23 -91.1516 24 -91.2938 25 -91.0742
26 -91.4081 27 -91.0342 28 -92.8636 29 -91.2930 30 -93.0749
31 -91.2504 32 -91.0748 33 -91.5248 34 -91.0581 35 -91.3364
36 -92.6893 37 -91.2537 38 -92.8128 39 -91.2615 40 -91.1057
41 -91.3289 42 -91.0406 43 -91.1469 44 -92.9130 45 -91.3017
46 -92.7074 47 -91.2922 48 -91.0999 49 -91.3706 50 -91.0530
51 -91.2520 52 -92.8294 53 -91.2881 54 -92.8547 55 -91.2798
56 -91.2624 57 -91.2660 58 -91.4214 59 -91.2905 60 -91.3697
61 -91.2434 62 -91.5139 63 -91.2861 64 -91.4198 65 -79.5758
66 -77.7661 67 -79.1321 68 -77.9138 69 -79.4358 70 -77.2787
71 -79.5544 72 -78.8854 73 -78.1398 74 -79.3825 75 -77.6027
76 -78.1855 77 -78.5456 78 -78.7822 79 -77.6563 80 -78.5367
81 -78.1176 82 -77.8188 83 -77.9681 84 -78.6498 85 -79.0029
86 -78.4528 87 -78.9963 88 -78.8660 89 -77.2201 90 -79.7108
91 -78.2768 92 -78.4385 93 -78.1449 94 -79.2578 95 -77.5021
96 -78.1985 97 -78.9123 98 -78.1279 99 -78.8723 100 -77.9858
101 -78.3520 102 -83.1399 103 -82.6056 104 -82.6407 105 -82.7541
106 -82.6704 107 -83.0484 108 -82.6723 109 -82.8730 110 -82.9443
111 -82.8432 112 -83.4976 113 -82.2800 114 -82.6513 115 -82.4894
116 -82.6027 117 -82.9338 118 -82.6851 119 -82.6062 120 -83.0994
121 -82.6891 122 -82.7178 123 -82.4069 124 -82.7682 125 -83.1141
126 -55.5708 127 -57.4391 128 -59.6150 129 -57.0515 130 -39.0816
131 -39.0640 132 -39.1032 133 -40.8001 134 -40.1229 135 -40.8223
136 -41.1266 137 -39.5702 138 -39.0499 139 -40.9938 140 -41.0189
141 -39.6360
E-fermi : -2.1101 XC(G=0): -3.2138 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8115 2.00000
2 -23.6656 2.00000
3 -23.6308 2.00000
4 -23.5027 2.00000
5 -23.4169 2.00000
6 -23.2334 2.00000
7 -23.1561 2.00000
8 -23.0775 2.00000
9 -23.0711 2.00000
10 -23.0190 2.00000
11 -22.9700 2.00000
12 -22.8437 2.00000
13 -22.7454 2.00000
14 -22.5358 2.00000
15 -22.4911 2.00000
16 -22.4505 2.00000
17 -22.2506 2.00000
18 -22.0069 2.00000
19 -21.9558 2.00000
20 -21.8652 2.00000
21 -21.8370 2.00000
22 -21.7592 2.00000
23 -21.6805 2.00000
24 -21.6121 2.00000
25 -21.5300 2.00000
26 -21.4382 2.00000
27 -21.3858 2.00000
28 -21.3127 2.00000
29 -21.2704 2.00000
30 -21.1322 2.00000
31 -21.0912 2.00000
32 -20.9906 2.00000
33 -20.9868 2.00000
34 -20.9230 2.00000
35 -20.8963 2.00000
36 -20.7350 2.00000
37 -20.5523 2.00000
38 -19.6826 2.00000
39 -15.5615 2.00000
40 -14.4617 2.00000
41 -13.6437 2.00000
42 -13.2559 2.00000
43 -12.9844 2.00000
44 -12.9645 2.00000
45 -12.5437 2.00000
46 -12.5163 2.00000
47 -12.4348 2.00000
48 -12.4019 2.00000
49 -12.3059 2.00000
50 -12.2719 2.00000
51 -12.1510 2.00000
52 -12.1232 2.00000
53 -12.0649 2.00000
54 -11.9988 2.00000
55 -11.7826 2.00000
56 -11.7290 2.00000
57 -11.6465 2.00000
58 -11.5535 2.00000
59 -11.4905 2.00000
60 -11.4807 2.00000
61 -11.4163 2.00000
62 -11.3672 2.00000
63 -11.2775 2.00000
64 -11.2516 2.00000
65 -11.2302 2.00000
66 -11.1912 2.00000
67 -11.1615 2.00000
68 -11.1234 2.00000
69 -11.0919 2.00000
70 -11.0002 2.00000
71 -10.9845 2.00000
72 -10.9721 2.00000
73 -10.9221 2.00000
74 -10.5372 2.00000
75 -10.4289 2.00000
76 -10.4010 2.00000
77 -10.3262 2.00000
78 -10.2470 2.00000
79 -10.2407 2.00000
80 -10.1945 2.00000
81 -10.1426 2.00000
82 -10.0767 2.00000
83 -10.0352 2.00000
84 -10.0133 2.00000
85 -9.9633 2.00000
86 -9.9022 2.00000
87 -9.8929 2.00000
88 -9.8198 2.00000
89 -9.7566 2.00000
90 -9.7047 2.00000
91 -9.6701 2.00000
92 -9.6267 2.00000
93 -9.6060 2.00000
94 -9.5659 2.00000
95 -9.5464 2.00000
96 -9.5193 2.00000
97 -9.5061 2.00000
98 -9.4657 2.00000
99 -9.4012 2.00000
100 -9.3482 2.00000
101 -9.3431 2.00000
102 -9.3325 2.00000
103 -9.2336 2.00000
104 -9.2209 2.00000
105 -9.1668 2.00000
106 -9.1468 2.00000
107 -9.0939 2.00000
108 -9.0097 2.00000
109 -8.9684 2.00000
110 -8.9180 2.00000
111 -8.9082 2.00000
112 -8.8356 2.00000
113 -8.7934 2.00000
114 -8.7820 2.00000
115 -8.7603 2.00000
116 -8.7306 2.00000
117 -8.6768 2.00000
118 -8.6447 2.00000
119 -8.6141 2.00000
120 -8.5583 2.00000
121 -8.5377 2.00000
122 -8.4802 2.00000
123 -8.4510 2.00000
124 -8.4287 2.00000
125 -8.3688 2.00000
126 -8.3132 2.00000
127 -8.2782 2.00000
128 -8.2653 2.00000
129 -8.1531 2.00000
130 -8.1352 2.00000
131 -8.0967 2.00000
132 -8.0409 2.00000
133 -8.0337 2.00000
134 -8.0311 2.00000
135 -7.9602 2.00000
136 -7.8879 2.00000
137 -7.8771 2.00000
138 -7.8531 2.00000
139 -7.8421 2.00000
140 -7.7997 2.00000
141 -7.7623 2.00000
142 -7.7075 2.00000
143 -7.6900 2.00000
144 -7.6777 2.00000
145 -7.6552 2.00000
146 -7.6092 2.00000
147 -7.5300 2.00000
148 -7.5170 2.00000
149 -7.4840 2.00000
150 -7.4392 2.00000
151 -7.3964 2.00000
152 -7.3706 2.00000
153 -7.3444 2.00000
154 -7.2918 2.00000
155 -7.2425 2.00000
156 -7.1950 2.00000
157 -7.1874 2.00000
158 -7.1624 2.00000
159 -7.1011 2.00000
160 -7.1002 2.00000
161 -7.0824 2.00000
162 -7.0399 2.00000
163 -6.9989 2.00000
164 -6.9960 2.00000
165 -6.9510 2.00000
166 -6.9359 2.00000
167 -6.8939 2.00000
168 -6.8910 2.00000
169 -6.8736 2.00000
170 -6.8595 2.00000
171 -6.8518 2.00000
172 -6.8305 2.00000
173 -6.8194 2.00000
174 -6.7723 2.00000
175 -6.7556 2.00000
176 -6.7278 2.00000
177 -6.7051 2.00000
178 -6.6614 2.00000
179 -6.6429 2.00000
180 -6.6109 2.00000
181 -6.5577 2.00000
182 -6.5478 2.00000
183 -6.5310 2.00000
184 -6.4547 2.00000
185 -6.3958 2.00000
186 -6.3882 2.00000
187 -6.3166 2.00000
188 -6.2856 2.00000
189 -6.2638 2.00000
190 -6.2065 2.00000
191 -6.1942 2.00000
192 -6.1707 2.00000
193 -6.1311 2.00000
194 -6.0825 2.00000
195 -6.0354 2.00000
196 -6.0036 2.00000
197 -5.9776 2.00000
198 -5.9379 2.00000
199 -5.9221 2.00000
200 -5.8975 2.00000
201 -5.8515 2.00000
202 -5.8336 2.00000
203 -5.7535 2.00000
204 -5.7251 2.00000
205 -5.7049 2.00000
206 -5.6745 2.00000
207 -5.6114 2.00000
208 -5.5644 2.00000
209 -5.5068 2.00000
210 -5.4458 2.00000
211 -5.4154 2.00000
212 -5.3905 2.00000
213 -5.3820 2.00000
214 -5.2813 2.00000
215 -5.2546 2.00000
216 -5.2126 2.00000
217 -5.1821 2.00000
218 -5.1806 2.00000
219 -5.1508 2.00000
220 -5.0983 2.00000
221 -5.0075 2.00000
222 -4.9034 2.00000
223 -4.8666 2.00000
224 -4.8549 2.00000
225 -4.7961 2.00000
226 -4.7624 2.00000
227 -4.7320 2.00000
228 -4.7079 2.00000
229 -4.6482 2.00000
230 -4.5877 2.00000
231 -4.5758 2.00000
232 -4.5450 2.00000
233 -4.5204 2.00000
234 -4.4869 2.00000
235 -4.4523 2.00000
236 -4.4367 2.00000
237 -4.4120 2.00000
238 -4.3956 2.00000
239 -4.3838 2.00000
240 -4.3456 2.00000
241 -4.2974 2.00000
242 -4.2871 2.00000
243 -4.2302 2.00000
244 -4.1736 2.00000
245 -4.1349 2.00000
246 -4.1287 2.00000
247 -4.0750 2.00000
248 -4.0160 2.00000
249 -4.0049 2.00000
250 -3.9822 2.00000
251 -3.8611 2.00000
252 -3.8485 2.00000
253 -3.7458 2.00000
254 -3.7423 2.00000
255 -3.7230 2.00000
256 -3.6287 2.00000
257 -3.5147 2.00000
258 -3.3543 2.00000
259 -3.2551 2.00000
260 -3.2015 2.00000
261 -3.1424 2.00000
262 -3.1222 2.00000
263 -3.0900 2.00000
264 -3.0459 2.00000
265 -3.0133 2.00000
266 -2.9620 2.00000
267 -2.9402 2.00000
268 -2.9279 2.00000
269 -2.8810 2.00000
270 -2.8790 2.00000
271 -2.8220 2.00001
272 -2.7172 2.00015
273 -2.6696 2.00055
274 -2.6602 2.00070
275 -2.6535 2.00083
276 -2.6117 2.00223
277 -2.5894 2.00363
278 -2.5575 2.00690
279 -2.5193 2.01374
280 -2.4927 2.02096
281 -2.4622 2.03199
282 -2.4449 2.03939
283 -2.3979 2.06052
284 -2.3688 2.06959
285 -2.3556 2.07091
286 -2.3061 2.04591
287 -2.1429 1.27406
288 -2.1131 1.02564
289 -2.0923 0.85001
290 -2.0788 0.73906
291 -2.0208 0.32149
292 -1.9791 0.11379
293 -1.9242 -0.03228
294 -1.8841 -0.06776
295 -1.8541 -0.07005
296 -1.7657 -0.03523
297 -1.7047 -0.01464
298 -1.6250 -0.00321
299 -1.5936 -0.00159
300 -1.5227 -0.00026
301 -1.4774 -0.00007
302 -1.3797 -0.00000
303 -1.3377 -0.00000
304 -1.3076 -0.00000
305 -1.2865 -0.00000
306 -1.2464 -0.00000
307 -1.2028 -0.00000
308 -1.1808 -0.00000
309 -1.1238 -0.00000
310 -1.0008 -0.00000
311 -0.8792 -0.00000
312 -0.8589 -0.00000
313 -0.8289 -0.00000
314 -0.7307 -0.00000
315 -0.6796 -0.00000
316 -0.5827 -0.00000
317 -0.5494 -0.00000
318 -0.4917 -0.00000
319 -0.4817 -0.00000
320 -0.4331 -0.00000
321 -0.3866 -0.00000
322 -0.3505 -0.00000
323 -0.2542 -0.00000
324 -0.1813 -0.00000
325 -0.1518 -0.00000
326 -0.1337 -0.00000
327 -0.1065 -0.00000
328 -0.0567 -0.00000
329 -0.0216 -0.00000
330 -0.0011 -0.00000
331 0.0556 -0.00000
332 0.0603 -0.00000
333 0.0854 -0.00000
334 0.1324 -0.00000
335 0.1646 -0.00000
336 0.2389 -0.00000
337 0.2564 -0.00000
338 0.2639 -0.00000
339 0.2927 -0.00000
340 0.3636 -0.00000
341 0.3793 -0.00000
342 0.4419 -0.00000
343 0.4519 -0.00000
344 0.5024 -0.00000
345 0.5435 -0.00000
346 0.5899 -0.00000
347 0.6156 -0.00000
348 0.6309 -0.00000
349 0.7218 -0.00000
350 0.7622 -0.00000
351 0.7869 -0.00000
352 0.8264 -0.00000
353 0.8378 -0.00000
354 0.8546 -0.00000
355 0.8961 -0.00000
356 0.9497 -0.00000
357 0.9687 -0.00000
358 1.0277 -0.00000
359 1.0678 -0.00000
360 1.1019 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8091 2.00000
2 -23.6658 2.00000
3 -23.6327 2.00000
4 -23.4992 2.00000
5 -23.4180 2.00000
6 -23.2540 2.00000
7 -23.1486 2.00000
8 -23.0913 2.00000
9 -23.0555 2.00000
10 -23.0219 2.00000
11 -22.9614 2.00000
12 -22.8245 2.00000
13 -22.7530 2.00000
14 -22.5309 2.00000
15 -22.5009 2.00000
16 -22.4535 2.00000
17 -22.2518 2.00000
18 -22.0068 2.00000
19 -21.9552 2.00000
20 -21.8655 2.00000
21 -21.8309 2.00000
22 -21.7636 2.00000
23 -21.6807 2.00000
24 -21.6164 2.00000
25 -21.5289 2.00000
26 -21.4342 2.00000
27 -21.3939 2.00000
28 -21.3145 2.00000
29 -21.2698 2.00000
30 -21.1200 2.00000
31 -21.0886 2.00000
32 -20.9989 2.00000
33 -20.9897 2.00000
34 -20.9202 2.00000
35 -20.8984 2.00000
36 -20.7301 2.00000
37 -20.5537 2.00000
38 -19.6825 2.00000
39 -15.5615 2.00000
40 -14.4617 2.00000
41 -13.6437 2.00000
42 -13.1712 2.00000
43 -12.9526 2.00000
44 -12.9168 2.00000
45 -12.8363 2.00000
46 -12.7521 2.00000
47 -12.5384 2.00000
48 -12.3572 2.00000
49 -12.2555 2.00000
50 -12.1072 2.00000
51 -12.0325 2.00000
52 -11.9935 2.00000
53 -11.8447 2.00000
54 -11.8215 2.00000
55 -11.7530 2.00000
56 -11.7339 2.00000
57 -11.6796 2.00000
58 -11.5838 2.00000
59 -11.5561 2.00000
60 -11.5307 2.00000
61 -11.4596 2.00000
62 -11.4077 2.00000
63 -11.3431 2.00000
64 -11.3170 2.00000
65 -11.2866 2.00000
66 -11.2442 2.00000
67 -11.2143 2.00000
68 -11.1677 2.00000
69 -11.1033 2.00000
70 -11.0913 2.00000
71 -11.0037 2.00000
72 -10.8659 2.00000
73 -10.6960 2.00000
74 -10.5147 2.00000
75 -10.4454 2.00000
76 -10.3885 2.00000
77 -10.3209 2.00000
78 -10.2613 2.00000
79 -10.2294 2.00000
80 -10.1864 2.00000
81 -10.1638 2.00000
82 -10.0863 2.00000
83 -10.0623 2.00000
84 -10.0226 2.00000
85 -9.9873 2.00000
86 -9.9453 2.00000
87 -9.8806 2.00000
88 -9.8462 2.00000
89 -9.7885 2.00000
90 -9.7643 2.00000
91 -9.7392 2.00000
92 -9.6769 2.00000
93 -9.6570 2.00000
94 -9.6082 2.00000
95 -9.5604 2.00000
96 -9.5283 2.00000
97 -9.4857 2.00000
98 -9.4282 2.00000
99 -9.3909 2.00000
100 -9.3598 2.00000
101 -9.3280 2.00000
102 -9.3097 2.00000
103 -9.2359 2.00000
104 -9.2048 2.00000
105 -9.1817 2.00000
106 -9.1407 2.00000
107 -9.0914 2.00000
108 -9.0309 2.00000
109 -8.9945 2.00000
110 -8.9629 2.00000
111 -8.9136 2.00000
112 -8.8783 2.00000
113 -8.8265 2.00000
114 -8.7769 2.00000
115 -8.7444 2.00000
116 -8.6768 2.00000
117 -8.6357 2.00000
118 -8.5870 2.00000
119 -8.5759 2.00000
120 -8.5022 2.00000
121 -8.4785 2.00000
122 -8.4428 2.00000
123 -8.4009 2.00000
124 -8.3257 2.00000
125 -8.2966 2.00000
126 -8.2664 2.00000
127 -8.2161 2.00000
128 -8.1958 2.00000
129 -8.1673 2.00000
130 -8.1278 2.00000
131 -8.1110 2.00000
132 -8.0682 2.00000
133 -8.0382 2.00000
134 -8.0049 2.00000
135 -7.9230 2.00000
136 -7.9095 2.00000
137 -7.8638 2.00000
138 -7.8403 2.00000
139 -7.8024 2.00000
140 -7.7888 2.00000
141 -7.7329 2.00000
142 -7.6813 2.00000
143 -7.6651 2.00000
144 -7.6260 2.00000
145 -7.6115 2.00000
146 -7.5812 2.00000
147 -7.5526 2.00000
148 -7.5120 2.00000
149 -7.4827 2.00000
150 -7.4430 2.00000
151 -7.3909 2.00000
152 -7.3791 2.00000
153 -7.3444 2.00000
154 -7.3150 2.00000
155 -7.2541 2.00000
156 -7.2438 2.00000
157 -7.2142 2.00000
158 -7.1585 2.00000
159 -7.1394 2.00000
160 -7.1115 2.00000
161 -7.0689 2.00000
162 -7.0539 2.00000
163 -7.0110 2.00000
164 -6.9854 2.00000
165 -6.9492 2.00000
166 -6.9394 2.00000
167 -6.9258 2.00000
168 -6.8910 2.00000
169 -6.8817 2.00000
170 -6.8736 2.00000
171 -6.8594 2.00000
172 -6.8507 2.00000
173 -6.8142 2.00000
174 -6.7882 2.00000
175 -6.7438 2.00000
176 -6.7156 2.00000
177 -6.6863 2.00000
178 -6.6768 2.00000
179 -6.6615 2.00000
180 -6.6238 2.00000
181 -6.6032 2.00000
182 -6.5764 2.00000
183 -6.5613 2.00000
184 -6.5371 2.00000
185 -6.4980 2.00000
186 -6.4587 2.00000
187 -6.4191 2.00000
188 -6.3983 2.00000
189 -6.3710 2.00000
190 -6.3375 2.00000
191 -6.2627 2.00000
192 -6.1963 2.00000
193 -6.1610 2.00000
194 -6.1220 2.00000
195 -6.1101 2.00000
196 -6.0654 2.00000
197 -5.9888 2.00000
198 -5.9448 2.00000
199 -5.9313 2.00000
200 -5.8479 2.00000
201 -5.7741 2.00000
202 -5.7225 2.00000
203 -5.6838 2.00000
204 -5.6334 2.00000
205 -5.6128 2.00000
206 -5.5526 2.00000
207 -5.5405 2.00000
208 -5.5109 2.00000
209 -5.4500 2.00000
210 -5.4075 2.00000
211 -5.3866 2.00000
212 -5.3209 2.00000
213 -5.2668 2.00000
214 -5.2489 2.00000
215 -5.2222 2.00000
216 -5.1702 2.00000
217 -5.1366 2.00000
218 -5.1096 2.00000
219 -5.0849 2.00000
220 -5.0699 2.00000
221 -5.0566 2.00000
222 -5.0192 2.00000
223 -4.9790 2.00000
224 -4.9311 2.00000
225 -4.8913 2.00000
226 -4.8463 2.00000
227 -4.8072 2.00000
228 -4.7619 2.00000
229 -4.7408 2.00000
230 -4.7106 2.00000
231 -4.6897 2.00000
232 -4.6540 2.00000
233 -4.6166 2.00000
234 -4.5886 2.00000
235 -4.5434 2.00000
236 -4.4991 2.00000
237 -4.4759 2.00000
238 -4.4352 2.00000
239 -4.4113 2.00000
240 -4.3269 2.00000
241 -4.2933 2.00000
242 -4.2163 2.00000
243 -4.1304 2.00000
244 -4.0868 2.00000
245 -4.0564 2.00000
246 -4.0067 2.00000
247 -3.9415 2.00000
248 -3.9067 2.00000
249 -3.8657 2.00000
250 -3.8441 2.00000
251 -3.8002 2.00000
252 -3.7604 2.00000
253 -3.6921 2.00000
254 -3.6564 2.00000
255 -3.5155 2.00000
256 -3.4892 2.00000
257 -3.4624 2.00000
258 -3.4332 2.00000
259 -3.3462 2.00000
260 -3.2662 2.00000
261 -3.2593 2.00000
262 -3.2020 2.00000
263 -3.1598 2.00000
264 -3.0607 2.00000
265 -3.0482 2.00000
266 -2.9927 2.00000
267 -2.9428 2.00000
268 -2.9014 2.00000
269 -2.8885 2.00000
270 -2.8519 2.00000
271 -2.7617 2.00004
272 -2.7429 2.00007
273 -2.6696 2.00055
274 -2.6516 2.00087
275 -2.6399 2.00116
276 -2.6074 2.00246
277 -2.5780 2.00460
278 -2.5642 2.00606
279 -2.5138 2.01505
280 -2.4756 2.02678
281 -2.4434 2.04004
282 -2.4217 2.05001
283 -2.3477 2.07048
284 -2.2842 2.01192
285 -2.2663 1.97020
286 -2.2605 1.95351
287 -2.2528 1.92918
288 -2.2072 1.72404
289 -2.1342 1.20257
290 -2.1007 0.92114
291 -2.0387 0.43644
292 -1.9778 0.10859
293 -1.9110 -0.04922
294 -1.8754 -0.07004
295 -1.8272 -0.06248
296 -1.7911 -0.04662
297 -1.7272 -0.02088
298 -1.6788 -0.00935
299 -1.6404 -0.00444
300 -1.6090 -0.00226
301 -1.5551 -0.00062
302 -1.5003 -0.00014
303 -1.4686 -0.00006
304 -1.3776 -0.00000
305 -1.3088 -0.00000
306 -1.2774 -0.00000
307 -1.2579 -0.00000
308 -1.1275 -0.00000
309 -1.0423 -0.00000
310 -0.9613 -0.00000
311 -0.8840 -0.00000
312 -0.8207 -0.00000
313 -0.7554 -0.00000
314 -0.6975 -0.00000
315 -0.6144 -0.00000
316 -0.5728 -0.00000
317 -0.5516 -0.00000
318 -0.4614 -0.00000
319 -0.4391 -0.00000
320 -0.3847 -0.00000
321 -0.3244 -0.00000
322 -0.2975 -0.00000
323 -0.2509 -0.00000
324 -0.2312 -0.00000
325 -0.2099 -0.00000
326 -0.1442 -0.00000
327 -0.0823 -0.00000
328 -0.0687 -0.00000
329 -0.0257 -0.00000
330 0.0381 -0.00000
331 0.0499 -0.00000
332 0.1078 -0.00000
333 0.1566 -0.00000
334 0.1798 -0.00000
335 0.2220 -0.00000
336 0.2536 -0.00000
337 0.2903 -0.00000
338 0.3151 -0.00000
339 0.3454 -0.00000
340 0.3598 -0.00000
341 0.3918 -0.00000
342 0.4444 -0.00000
343 0.4922 -0.00000
344 0.5402 -0.00000
345 0.5539 -0.00000
346 0.6197 -0.00000
347 0.6443 -0.00000
348 0.6757 -0.00000
349 0.7058 -0.00000
350 0.7680 -0.00000
351 0.7793 -0.00000
352 0.8169 -0.00000
353 0.8624 -0.00000
354 0.9024 -0.00000
355 0.9471 -0.00000
356 0.9966 -0.00000
357 1.0235 -0.00000
358 1.0538 -0.00000
359 1.0577 -0.00000
360 1.1087 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.8114 2.00000
2 -23.6642 2.00000
3 -23.6334 2.00000
4 -23.5004 2.00000
5 -23.4182 2.00000
6 -23.2333 2.00000
7 -23.1551 2.00000
8 -23.0815 2.00000
9 -23.0710 2.00000
10 -23.0169 2.00000
11 -22.9674 2.00000
12 -22.8449 2.00000
13 -22.7472 2.00000
14 -22.5331 2.00000
15 -22.4927 2.00000
16 -22.4504 2.00000
17 -22.2500 2.00000
18 -22.0071 2.00000
19 -21.9566 2.00000
20 -21.8654 2.00000
21 -21.8363 2.00000
22 -21.7597 2.00000
23 -21.6803 2.00000
24 -21.6108 2.00000
25 -21.5315 2.00000
26 -21.4388 2.00000
27 -21.3844 2.00000
28 -21.3124 2.00000
29 -21.2709 2.00000
30 -21.1321 2.00000
31 -21.0913 2.00000
32 -20.9901 2.00000
33 -20.9872 2.00000
34 -20.9230 2.00000
35 -20.8964 2.00000
36 -20.7350 2.00000
37 -20.5523 2.00000
38 -19.6825 2.00000
39 -15.5615 2.00000
40 -14.4617 2.00000
41 -13.6437 2.00000
42 -13.2249 2.00000
43 -13.1264 2.00000
44 -12.7749 2.00000
45 -12.5633 2.00000
46 -12.5285 2.00000
47 -12.4884 2.00000
48 -12.4379 2.00000
49 -12.3321 2.00000
50 -12.2972 2.00000
51 -12.1756 2.00000
52 -12.0910 2.00000
53 -11.9997 2.00000
54 -11.8984 2.00000
55 -11.7831 2.00000
56 -11.7442 2.00000
57 -11.6584 2.00000
58 -11.5524 2.00000
59 -11.5195 2.00000
60 -11.4853 2.00000
61 -11.4279 2.00000
62 -11.3938 2.00000
63 -11.2846 2.00000
64 -11.2756 2.00000
65 -11.2550 2.00000
66 -11.1963 2.00000
67 -11.1317 2.00000
68 -11.1052 2.00000
69 -11.0849 2.00000
70 -11.0419 2.00000
71 -11.0166 2.00000
72 -11.0045 2.00000
73 -10.6893 2.00000
74 -10.5379 2.00000
75 -10.4506 2.00000
76 -10.4130 2.00000
77 -10.3267 2.00000
78 -10.2821 2.00000
79 -10.2672 2.00000
80 -10.1886 2.00000
81 -10.1784 2.00000
82 -10.0703 2.00000
83 -10.0459 2.00000
84 -10.0069 2.00000
85 -9.9844 2.00000
86 -9.9240 2.00000
87 -9.8978 2.00000
88 -9.8088 2.00000
89 -9.7490 2.00000
90 -9.7221 2.00000
91 -9.7024 2.00000
92 -9.6338 2.00000
93 -9.5852 2.00000
94 -9.5656 2.00000
95 -9.5227 2.00000
96 -9.5078 2.00000
97 -9.4557 2.00000
98 -9.4440 2.00000
99 -9.4126 2.00000
100 -9.3655 2.00000
101 -9.3369 2.00000
102 -9.3104 2.00000
103 -9.2359 2.00000
104 -9.2137 2.00000
105 -9.1641 2.00000
106 -9.1360 2.00000
107 -9.0967 2.00000
108 -9.0268 2.00000
109 -8.9549 2.00000
110 -8.9206 2.00000
111 -8.8942 2.00000
112 -8.8329 2.00000
113 -8.7969 2.00000
114 -8.7820 2.00000
115 -8.7672 2.00000
116 -8.7255 2.00000
117 -8.6792 2.00000
118 -8.6591 2.00000
119 -8.6046 2.00000
120 -8.5630 2.00000
121 -8.5352 2.00000
122 -8.4688 2.00000
123 -8.4592 2.00000
124 -8.4400 2.00000
125 -8.3649 2.00000
126 -8.3171 2.00000
127 -8.2997 2.00000
128 -8.2551 2.00000
129 -8.2125 2.00000
130 -8.1366 2.00000
131 -8.1161 2.00000
132 -8.0477 2.00000
133 -8.0306 2.00000
134 -7.9951 2.00000
135 -7.9548 2.00000
136 -7.9020 2.00000
137 -7.8752 2.00000
138 -7.8621 2.00000
139 -7.8239 2.00000
140 -7.7876 2.00000
141 -7.7720 2.00000
142 -7.7052 2.00000
143 -7.6808 2.00000
144 -7.6671 2.00000
145 -7.6386 2.00000
146 -7.5917 2.00000
147 -7.5444 2.00000
148 -7.5134 2.00000
149 -7.4877 2.00000
150 -7.4522 2.00000
151 -7.4083 2.00000
152 -7.3469 2.00000
153 -7.3225 2.00000
154 -7.2696 2.00000
155 -7.2472 2.00000
156 -7.2154 2.00000
157 -7.1787 2.00000
158 -7.1384 2.00000
159 -7.1210 2.00000
160 -7.0970 2.00000
161 -7.0753 2.00000
162 -7.0387 2.00000
163 -7.0053 2.00000
164 -6.9781 2.00000
165 -6.9563 2.00000
166 -6.9100 2.00000
167 -6.8930 2.00000
168 -6.8910 2.00000
169 -6.8736 2.00000
170 -6.8638 2.00000
171 -6.8595 2.00000
172 -6.8360 2.00000
173 -6.8148 2.00000
174 -6.7994 2.00000
175 -6.7499 2.00000
176 -6.7155 2.00000
177 -6.6895 2.00000
178 -6.6644 2.00000
179 -6.6370 2.00000
180 -6.6156 2.00000
181 -6.5911 2.00000
182 -6.5513 2.00000
183 -6.5254 2.00000
184 -6.4847 2.00000
185 -6.4274 2.00000
186 -6.4151 2.00000
187 -6.3609 2.00000
188 -6.3153 2.00000
189 -6.2600 2.00000
190 -6.2138 2.00000
191 -6.2032 2.00000
192 -6.1651 2.00000
193 -6.1481 2.00000
194 -6.0814 2.00000
195 -6.0567 2.00000
196 -6.0200 2.00000
197 -5.9886 2.00000
198 -5.9478 2.00000
199 -5.8997 2.00000
200 -5.8635 2.00000
201 -5.7982 2.00000
202 -5.7886 2.00000
203 -5.7617 2.00000
204 -5.7290 2.00000
205 -5.7046 2.00000
206 -5.6767 2.00000
207 -5.6084 2.00000
208 -5.5893 2.00000
209 -5.5444 2.00000
210 -5.5086 2.00000
211 -5.4288 2.00000
212 -5.4038 2.00000
213 -5.2868 2.00000
214 -5.2563 2.00000
215 -5.2002 2.00000
216 -5.1913 2.00000
217 -5.1649 2.00000
218 -5.1157 2.00000
219 -5.0628 2.00000
220 -5.0507 2.00000
221 -4.9302 2.00000
222 -4.8838 2.00000
223 -4.8352 2.00000
224 -4.8073 2.00000
225 -4.7811 2.00000
226 -4.7525 2.00000
227 -4.7302 2.00000
228 -4.7121 2.00000
229 -4.6779 2.00000
230 -4.6390 2.00000
231 -4.5958 2.00000
232 -4.5768 2.00000
233 -4.5559 2.00000
234 -4.5375 2.00000
235 -4.5025 2.00000
236 -4.4586 2.00000
237 -4.4173 2.00000
238 -4.3903 2.00000
239 -4.3710 2.00000
240 -4.3353 2.00000
241 -4.2843 2.00000
242 -4.2803 2.00000
243 -4.2667 2.00000
244 -4.2282 2.00000
245 -4.2080 2.00000
246 -4.1727 2.00000
247 -4.1297 2.00000
248 -4.1054 2.00000
249 -4.0514 2.00000
250 -3.9971 2.00000
251 -3.9684 2.00000
252 -3.7744 2.00000
253 -3.7668 2.00000
254 -3.7249 2.00000
255 -3.5459 2.00000
256 -3.5068 2.00000
257 -3.5001 2.00000
258 -3.3408 2.00000
259 -3.3102 2.00000
260 -3.2308 2.00000
261 -3.1674 2.00000
262 -3.1195 2.00000
263 -3.0774 2.00000
264 -3.0570 2.00000
265 -3.0306 2.00000
266 -2.9294 2.00000
267 -2.8834 2.00000
268 -2.8756 2.00000
269 -2.8577 2.00000
270 -2.8348 2.00000
271 -2.7844 2.00002
272 -2.7448 2.00007
273 -2.7226 2.00013
274 -2.6980 2.00026
275 -2.6456 2.00101
276 -2.5938 2.00331
277 -2.5755 2.00484
278 -2.5554 2.00719
279 -2.5259 2.01229
280 -2.5041 2.01758
281 -2.4768 2.02636
282 -2.4534 2.03566
283 -2.4330 2.04479
284 -2.4007 2.05934
285 -2.3755 2.06811
286 -2.3246 2.06223
287 -2.3034 2.04261
288 -2.2658 1.96881
289 -2.1615 1.41949
290 -2.0533 0.54010
291 -1.9621 0.05405
292 -1.8895 -0.06553
293 -1.8168 -0.05827
294 -1.7996 -0.05054
295 -1.7126 -0.01665
296 -1.6581 -0.00632
297 -1.6248 -0.00320
298 -1.6068 -0.00215
299 -1.5539 -0.00060
300 -1.5325 -0.00035
301 -1.5029 -0.00015
302 -1.4734 -0.00006
303 -1.4053 -0.00001
304 -1.3143 -0.00000
305 -1.2854 -0.00000
306 -1.2229 -0.00000
307 -1.1813 -0.00000
308 -1.0947 -0.00000
309 -1.0795 -0.00000
310 -1.0101 -0.00000
311 -0.9636 -0.00000
312 -0.8739 -0.00000
313 -0.8611 -0.00000
314 -0.7730 -0.00000
315 -0.7367 -0.00000
316 -0.6871 -0.00000
317 -0.5855 -0.00000
318 -0.5263 -0.00000
319 -0.4200 -0.00000
320 -0.3862 -0.00000
321 -0.3167 -0.00000
322 -0.2960 -0.00000
323 -0.2540 -0.00000
324 -0.2238 -0.00000
325 -0.1840 -0.00000
326 -0.1241 -0.00000
327 -0.0998 -0.00000
328 -0.0948 -0.00000
329 -0.0367 -0.00000
330 -0.0127 -0.00000
331 0.0229 -0.00000
332 0.0761 -0.00000
333 0.1285 -0.00000
334 0.1795 -0.00000
335 0.1999 -0.00000
336 0.2319 -0.00000
337 0.2560 -0.00000
338 0.2790 -0.00000
339 0.3236 -0.00000
340 0.3507 -0.00000
341 0.3960 -0.00000
342 0.4111 -0.00000
343 0.4752 -0.00000
344 0.5152 -0.00000
345 0.5560 -0.00000
346 0.5953 -0.00000
347 0.6249 -0.00000
348 0.6566 -0.00000
349 0.6895 -0.00000
350 0.6963 -0.00000
351 0.7365 -0.00000
352 0.7570 -0.00000
353 0.8446 -0.00000
354 0.8640 -0.00000
355 0.9074 -0.00000
356 0.9415 -0.00000
357 0.9755 -0.00000
358 1.0041 -0.00000
359 1.0458 -0.00000
360 1.0682 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.8091 2.00000
2 -23.6641 2.00000
3 -23.6355 2.00000
4 -23.4967 2.00000
5 -23.4194 2.00000
6 -23.2531 2.00000
7 -23.1541 2.00000
8 -23.0839 2.00000
9 -23.0524 2.00000
10 -23.0280 2.00000
11 -22.9610 2.00000
12 -22.8240 2.00000
13 -22.7540 2.00000
14 -22.5315 2.00000
15 -22.4995 2.00000
16 -22.4539 2.00000
17 -22.2509 2.00000
18 -22.0075 2.00000
19 -21.9556 2.00000
20 -21.8660 2.00000
21 -21.8299 2.00000
22 -21.7638 2.00000
23 -21.6807 2.00000
24 -21.6156 2.00000
25 -21.5298 2.00000
26 -21.4346 2.00000
27 -21.3932 2.00000
28 -21.3141 2.00000
29 -21.2702 2.00000
30 -21.1205 2.00000
31 -21.0879 2.00000
32 -21.0000 2.00000
33 -20.9887 2.00000
34 -20.9202 2.00000
35 -20.8984 2.00000
36 -20.7301 2.00000
37 -20.5537 2.00000
38 -19.6825 2.00000
39 -15.5615 2.00000
40 -14.4617 2.00000
41 -13.6437 2.00000
42 -13.1247 2.00000
43 -13.0779 2.00000
44 -12.9216 2.00000
45 -12.7241 2.00000
46 -12.6355 2.00000
47 -12.5965 2.00000
48 -12.5376 2.00000
49 -12.1768 2.00000
50 -12.0771 2.00000
51 -12.0081 2.00000
52 -11.9781 2.00000
53 -11.9294 2.00000
54 -11.8330 2.00000
55 -11.7537 2.00000
56 -11.7348 2.00000
57 -11.6161 2.00000
58 -11.5772 2.00000
59 -11.5525 2.00000
60 -11.5244 2.00000
61 -11.4505 2.00000
62 -11.4320 2.00000
63 -11.3551 2.00000
64 -11.3239 2.00000
65 -11.3010 2.00000
66 -11.2574 2.00000
67 -11.2103 2.00000
68 -11.1995 2.00000
69 -11.1449 2.00000
70 -11.0240 2.00000
71 -10.8879 2.00000
72 -10.8577 2.00000
73 -10.7943 2.00000
74 -10.5178 2.00000
75 -10.4487 2.00000
76 -10.3782 2.00000
77 -10.2982 2.00000
78 -10.2673 2.00000
79 -10.2272 2.00000
80 -10.1978 2.00000
81 -10.1630 2.00000
82 -10.1147 2.00000
83 -10.0709 2.00000
84 -10.0391 2.00000
85 -9.9837 2.00000
86 -9.9402 2.00000
87 -9.8981 2.00000
88 -9.8315 2.00000
89 -9.8096 2.00000
90 -9.7554 2.00000
91 -9.7327 2.00000
92 -9.6801 2.00000
93 -9.6380 2.00000
94 -9.6032 2.00000
95 -9.5585 2.00000
96 -9.5218 2.00000
97 -9.4766 2.00000
98 -9.4243 2.00000
99 -9.3921 2.00000
100 -9.3623 2.00000
101 -9.3369 2.00000
102 -9.2674 2.00000
103 -9.2431 2.00000
104 -9.2096 2.00000
105 -9.1778 2.00000
106 -9.1393 2.00000
107 -9.0878 2.00000
108 -9.0256 2.00000
109 -9.0063 2.00000
110 -8.9569 2.00000
111 -8.9397 2.00000
112 -8.8713 2.00000
113 -8.8421 2.00000
114 -8.7658 2.00000
115 -8.7156 2.00000
116 -8.6670 2.00000
117 -8.6369 2.00000
118 -8.5994 2.00000
119 -8.5481 2.00000
120 -8.5076 2.00000
121 -8.4808 2.00000
122 -8.4511 2.00000
123 -8.4003 2.00000
124 -8.3816 2.00000
125 -8.3126 2.00000
126 -8.2753 2.00000
127 -8.2334 2.00000
128 -8.2069 2.00000
129 -8.1516 2.00000
130 -8.1406 2.00000
131 -8.0858 2.00000
132 -8.0598 2.00000
133 -8.0260 2.00000
134 -7.9991 2.00000
135 -7.9572 2.00000
136 -7.8970 2.00000
137 -7.8671 2.00000
138 -7.8309 2.00000
139 -7.7939 2.00000
140 -7.7599 2.00000
141 -7.7116 2.00000
142 -7.6935 2.00000
143 -7.6503 2.00000
144 -7.6310 2.00000
145 -7.6123 2.00000
146 -7.5829 2.00000
147 -7.5471 2.00000
148 -7.5311 2.00000
149 -7.4771 2.00000
150 -7.4261 2.00000
151 -7.3928 2.00000
152 -7.3668 2.00000
153 -7.3340 2.00000
154 -7.3175 2.00000
155 -7.2753 2.00000
156 -7.2329 2.00000
157 -7.2107 2.00000
158 -7.1526 2.00000
159 -7.1243 2.00000
160 -7.1115 2.00000
161 -7.0725 2.00000
162 -7.0637 2.00000
163 -7.0273 2.00000
164 -6.9816 2.00000
165 -6.9626 2.00000
166 -6.9510 2.00000
167 -6.9207 2.00000
168 -6.8910 2.00000
169 -6.8736 2.00000
170 -6.8594 2.00000
171 -6.8566 2.00000
172 -6.8324 2.00000
173 -6.8068 2.00000
174 -6.7907 2.00000
175 -6.7670 2.00000
176 -6.7256 2.00000
177 -6.6990 2.00000
178 -6.6828 2.00000
179 -6.6643 2.00000
180 -6.6420 2.00000
181 -6.6157 2.00000
182 -6.5912 2.00000
183 -6.5657 2.00000
184 -6.5369 2.00000
185 -6.5186 2.00000
186 -6.4558 2.00000
187 -6.4343 2.00000
188 -6.3886 2.00000
189 -6.3727 2.00000
190 -6.3411 2.00000
191 -6.2701 2.00000
192 -6.2257 2.00000
193 -6.1906 2.00000
194 -6.1144 2.00000
195 -6.0801 2.00000
196 -6.0287 2.00000
197 -5.9917 2.00000
198 -5.9404 2.00000
199 -5.8814 2.00000
200 -5.8338 2.00000
201 -5.7948 2.00000
202 -5.7611 2.00000
203 -5.6908 2.00000
204 -5.6549 2.00000
205 -5.6158 2.00000
206 -5.5778 2.00000
207 -5.5542 2.00000
208 -5.5160 2.00000
209 -5.4751 2.00000
210 -5.3962 2.00000
211 -5.3707 2.00000
212 -5.2688 2.00000
213 -5.2411 2.00000
214 -5.2207 2.00000
215 -5.1936 2.00000
216 -5.1587 2.00000
217 -5.1427 2.00000
218 -5.1302 2.00000
219 -5.1103 2.00000
220 -5.0662 2.00000
221 -5.0180 2.00000
222 -4.9815 2.00000
223 -4.9122 2.00000
224 -4.8962 2.00000
225 -4.8630 2.00000
226 -4.8286 2.00000
227 -4.8047 2.00000
228 -4.7635 2.00000
229 -4.7330 2.00000
230 -4.7150 2.00000
231 -4.6496 2.00000
232 -4.6362 2.00000
233 -4.6031 2.00000
234 -4.5587 2.00000
235 -4.5213 2.00000
236 -4.4926 2.00000
237 -4.4498 2.00000
238 -4.4219 2.00000
239 -4.3936 2.00000
240 -4.3654 2.00000
241 -4.3199 2.00000
242 -4.2636 2.00000
243 -4.2124 2.00000
244 -4.1719 2.00000
245 -4.1370 2.00000
246 -4.1071 2.00000
247 -4.0389 2.00000
248 -4.0180 2.00000
249 -3.9506 2.00000
250 -3.8726 2.00000
251 -3.7896 2.00000
252 -3.7186 2.00000
253 -3.6106 2.00000
254 -3.5879 2.00000
255 -3.5005 2.00000
256 -3.4603 2.00000
257 -3.4032 2.00000
258 -3.3737 2.00000
259 -3.3419 2.00000
260 -3.2693 2.00000
261 -3.2378 2.00000
262 -3.1785 2.00000
263 -3.1490 2.00000
264 -3.0689 2.00000
265 -3.0337 2.00000
266 -3.0103 2.00000
267 -2.9923 2.00000
268 -2.9196 2.00000
269 -2.8488 2.00000
270 -2.7963 2.00001
271 -2.7621 2.00004
272 -2.7437 2.00007
273 -2.7037 2.00022
274 -2.6675 2.00058
275 -2.6391 2.00118
276 -2.6127 2.00218
277 -2.5791 2.00449
278 -2.5316 2.01112
279 -2.5028 2.01794
280 -2.4876 2.02260
281 -2.4776 2.02605
282 -2.4233 2.04924
283 -2.4009 2.05926
284 -2.3439 2.06990
285 -2.3234 2.06148
286 -2.2405 1.88423
287 -2.1880 1.60726
288 -2.1580 1.39317
289 -2.1274 1.14623
290 -2.1072 0.97538
291 -2.0838 0.78009
292 -2.0357 0.41614
293 -1.9768 0.10501
294 -1.8838 -0.06786
295 -1.8105 -0.05551
296 -1.7510 -0.02924
297 -1.6966 -0.01278
298 -1.6112 -0.00238
299 -1.5797 -0.00115
300 -1.5370 -0.00039
301 -1.5028 -0.00015
302 -1.4882 -0.00010
303 -1.3768 -0.00000
304 -1.3283 -0.00000
305 -1.2584 -0.00000
306 -1.2230 -0.00000
307 -1.2026 -0.00000
308 -1.1714 -0.00000
309 -1.1244 -0.00000
310 -1.0311 -0.00000
311 -0.9671 -0.00000
312 -0.8868 -0.00000
313 -0.8253 -0.00000
314 -0.7548 -0.00000
315 -0.6788 -0.00000
316 -0.6196 -0.00000
317 -0.5295 -0.00000
318 -0.4575 -0.00000
319 -0.4273 -0.00000
320 -0.3907 -0.00000
321 -0.3142 -0.00000
322 -0.2387 -0.00000
323 -0.2095 -0.00000
324 -0.1904 -0.00000
325 -0.1462 -0.00000
326 -0.1141 -0.00000
327 -0.0867 -0.00000
328 -0.0260 -0.00000
329 0.0209 -0.00000
330 0.0393 -0.00000
331 0.0737 -0.00000
332 0.1005 -0.00000
333 0.1304 -0.00000
334 0.1727 -0.00000
335 0.2276 -0.00000
336 0.2593 -0.00000
337 0.3048 -0.00000
338 0.3309 -0.00000
339 0.3621 -0.00000
340 0.4121 -0.00000
341 0.4391 -0.00000
342 0.4954 -0.00000
343 0.5101 -0.00000
344 0.5305 -0.00000
345 0.5671 -0.00000
346 0.5912 -0.00000
347 0.6048 -0.00000
348 0.6451 -0.00000
349 0.6731 -0.00000
350 0.6879 -0.00000
351 0.7340 -0.00000
352 0.7547 -0.00000
353 0.8169 -0.00000
354 0.8309 -0.00000
355 0.8821 -0.00000
356 0.9131 -0.00000
357 0.9638 -0.00000
358 0.9927 -0.00000
359 1.0176 -0.00000
360 1.0335 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.8091 2.00000
2 -23.6642 2.00000
3 -23.6353 2.00000
4 -23.4968 2.00000
5 -23.4194 2.00000
6 -23.2535 2.00000
7 -23.1526 2.00000
8 -23.0853 2.00000
9 -23.0557 2.00000
10 -23.0243 2.00000
11 -22.9604 2.00000
12 -22.8249 2.00000
13 -22.7543 2.00000
14 -22.5294 2.00000
15 -22.5015 2.00000
16 -22.4537 2.00000
17 -22.2508 2.00000
18 -22.0080 2.00000
19 -21.9550 2.00000
20 -21.8665 2.00000
21 -21.8297 2.00000
22 -21.7636 2.00000
23 -21.6808 2.00000
24 -21.6159 2.00000
25 -21.5291 2.00000
26 -21.4352 2.00000
27 -21.3933 2.00000
28 -21.3140 2.00000
29 -21.2699 2.00000
30 -21.1200 2.00000
31 -21.0885 2.00000
32 -20.9995 2.00000
33 -20.9891 2.00000
34 -20.9202 2.00000
35 -20.8984 2.00000
36 -20.7301 2.00000
37 -20.5537 2.00000
38 -19.6825 2.00000
39 -15.5615 2.00000
40 -14.4617 2.00000
41 -13.6437 2.00000
42 -13.1584 2.00000
43 -13.0069 2.00000
44 -12.8757 2.00000
45 -12.8428 2.00000
46 -12.7648 2.00000
47 -12.4493 2.00000
48 -12.3562 2.00000
49 -12.2870 2.00000
50 -12.1936 2.00000
51 -12.0421 2.00000
52 -11.9654 2.00000
53 -11.8723 2.00000
54 -11.8073 2.00000
55 -11.7685 2.00000
56 -11.7383 2.00000
57 -11.6364 2.00000
58 -11.5695 2.00000
59 -11.5455 2.00000
60 -11.4970 2.00000
61 -11.4558 2.00000
62 -11.3966 2.00000
63 -11.3469 2.00000
64 -11.3234 2.00000
65 -11.3044 2.00000
66 -11.2427 2.00000
67 -11.2237 2.00000
68 -11.2054 2.00000
69 -11.1437 2.00000
70 -11.0703 2.00000
71 -11.0027 2.00000
72 -10.7065 2.00000
73 -10.6525 2.00000
74 -10.6144 2.00000
75 -10.4973 2.00000
76 -10.4396 2.00000
77 -10.3037 2.00000
78 -10.2836 2.00000
79 -10.2380 2.00000
80 -10.1883 2.00000
81 -10.1694 2.00000
82 -10.0945 2.00000
83 -10.0701 2.00000
84 -10.0464 2.00000
85 -9.9601 2.00000
86 -9.9552 2.00000
87 -9.9096 2.00000
88 -9.8096 2.00000
89 -9.7598 2.00000
90 -9.7380 2.00000
91 -9.7280 2.00000
92 -9.6780 2.00000
93 -9.6490 2.00000
94 -9.5952 2.00000
95 -9.5530 2.00000
96 -9.5158 2.00000
97 -9.4863 2.00000
98 -9.4236 2.00000
99 -9.3960 2.00000
100 -9.3736 2.00000
101 -9.3404 2.00000
102 -9.2817 2.00000
103 -9.2353 2.00000
104 -9.2093 2.00000
105 -9.1612 2.00000
106 -9.1443 2.00000
107 -9.0827 2.00000
108 -9.0398 2.00000
109 -9.0211 2.00000
110 -8.9713 2.00000
111 -8.9341 2.00000
112 -8.8699 2.00000
113 -8.8326 2.00000
114 -8.7748 2.00000
115 -8.7265 2.00000
116 -8.6716 2.00000
117 -8.6506 2.00000
118 -8.5992 2.00000
119 -8.5392 2.00000
120 -8.5192 2.00000
121 -8.4701 2.00000
122 -8.4423 2.00000
123 -8.3845 2.00000
124 -8.3462 2.00000
125 -8.3066 2.00000
126 -8.2885 2.00000
127 -8.2327 2.00000
128 -8.2118 2.00000
129 -8.1657 2.00000
130 -8.1282 2.00000
131 -8.1006 2.00000
132 -8.0510 2.00000
133 -8.0328 2.00000
134 -7.9719 2.00000
135 -7.9471 2.00000
136 -7.8983 2.00000
137 -7.8735 2.00000
138 -7.8592 2.00000
139 -7.8089 2.00000
140 -7.7752 2.00000
141 -7.7348 2.00000
142 -7.6944 2.00000
143 -7.6512 2.00000
144 -7.6395 2.00000
145 -7.6033 2.00000
146 -7.5718 2.00000
147 -7.5377 2.00000
148 -7.5141 2.00000
149 -7.4705 2.00000
150 -7.4515 2.00000
151 -7.3954 2.00000
152 -7.3719 2.00000
153 -7.3242 2.00000
154 -7.2867 2.00000
155 -7.2673 2.00000
156 -7.2324 2.00000
157 -7.1994 2.00000
158 -7.1538 2.00000
159 -7.1269 2.00000
160 -7.0979 2.00000
161 -7.0703 2.00000
162 -7.0494 2.00000
163 -7.0276 2.00000
164 -6.9982 2.00000
165 -6.9624 2.00000
166 -6.9467 2.00000
167 -6.9030 2.00000
168 -6.8930 2.00000
169 -6.8910 2.00000
170 -6.8736 2.00000
171 -6.8594 2.00000
172 -6.8570 2.00000
173 -6.8332 2.00000
174 -6.7756 2.00000
175 -6.7578 2.00000
176 -6.7440 2.00000
177 -6.7151 2.00000
178 -6.6910 2.00000
179 -6.6604 2.00000
180 -6.6367 2.00000
181 -6.6076 2.00000
182 -6.5741 2.00000
183 -6.5599 2.00000
184 -6.5299 2.00000
185 -6.5091 2.00000
186 -6.4735 2.00000
187 -6.4512 2.00000
188 -6.4110 2.00000
189 -6.3510 2.00000
190 -6.3171 2.00000
191 -6.2820 2.00000
192 -6.2149 2.00000
193 -6.1832 2.00000
194 -6.1033 2.00000
195 -6.0603 2.00000
196 -6.0210 2.00000
197 -5.9594 2.00000
198 -5.9212 2.00000
199 -5.9069 2.00000
200 -5.8788 2.00000
201 -5.8111 2.00000
202 -5.7685 2.00000
203 -5.7301 2.00000
204 -5.6564 2.00000
205 -5.6390 2.00000
206 -5.5969 2.00000
207 -5.5367 2.00000
208 -5.5052 2.00000
209 -5.4549 2.00000
210 -5.3961 2.00000
211 -5.3401 2.00000
212 -5.2865 2.00000
213 -5.2393 2.00000
214 -5.2156 2.00000
215 -5.1865 2.00000
216 -5.1481 2.00000
217 -5.1276 2.00000
218 -5.1168 2.00000
219 -5.0906 2.00000
220 -5.0498 2.00000
221 -5.0088 2.00000
222 -4.9537 2.00000
223 -4.9429 2.00000
224 -4.9132 2.00000
225 -4.8726 2.00000
226 -4.8333 2.00000
227 -4.7846 2.00000
228 -4.7554 2.00000
229 -4.7274 2.00000
230 -4.7129 2.00000
231 -4.6649 2.00000
232 -4.6329 2.00000
233 -4.5969 2.00000
234 -4.5623 2.00000
235 -4.5313 2.00000
236 -4.5060 2.00000
237 -4.4912 2.00000
238 -4.4578 2.00000
239 -4.4356 2.00000
240 -4.3764 2.00000
241 -4.3295 2.00000
242 -4.3052 2.00000
243 -4.2298 2.00000
244 -4.1956 2.00000
245 -4.1096 2.00000
246 -4.0793 2.00000
247 -4.0081 2.00000
248 -3.9551 2.00000
249 -3.9063 2.00000
250 -3.8340 2.00000
251 -3.7848 2.00000
252 -3.7185 2.00000
253 -3.6679 2.00000
254 -3.5676 2.00000
255 -3.4804 2.00000
256 -3.4656 2.00000
257 -3.4210 2.00000
258 -3.4065 2.00000
259 -3.2908 2.00000
260 -3.2534 2.00000
261 -3.2080 2.00000
262 -3.1997 2.00000
263 -3.1286 2.00000
264 -3.0915 2.00000
265 -3.0762 2.00000
266 -3.0062 2.00000
267 -2.9766 2.00000
268 -2.9446 2.00000
269 -2.8753 2.00000
270 -2.8009 2.00001
271 -2.7729 2.00003
272 -2.7141 2.00017
273 -2.7019 2.00023
274 -2.6784 2.00044
275 -2.6531 2.00084
276 -2.6292 2.00149
277 -2.6010 2.00283
278 -2.5845 2.00402
279 -2.5104 2.01591
280 -2.4848 2.02354
281 -2.4294 2.04645
282 -2.3643 2.07029
283 -2.3578 2.07086
284 -2.3136 2.05377
285 -2.3035 2.04277
286 -2.2768 1.99630
287 -2.2575 1.94439
288 -2.1669 1.46034
289 -2.1263 1.13709
290 -2.0750 0.70856
291 -2.0575 0.57165
292 -1.9675 0.07143
293 -1.8928 -0.06384
294 -1.8544 -0.07010
295 -1.8178 -0.05867
296 -1.7840 -0.04336
297 -1.7679 -0.03616
298 -1.7108 -0.01618
299 -1.6518 -0.00559
300 -1.5719 -0.00095
301 -1.5362 -0.00038
302 -1.4785 -0.00008
303 -1.4212 -0.00001
304 -1.3810 -0.00000
305 -1.3315 -0.00000
306 -1.2647 -0.00000
307 -1.0995 -0.00000
308 -1.0452 -0.00000
309 -0.9835 -0.00000
310 -0.9463 -0.00000
311 -0.9063 -0.00000
312 -0.8714 -0.00000
313 -0.7943 -0.00000
314 -0.7560 -0.00000
315 -0.7066 -0.00000
316 -0.6559 -0.00000
317 -0.6029 -0.00000
318 -0.5210 -0.00000
319 -0.4483 -0.00000
320 -0.3869 -0.00000
321 -0.2999 -0.00000
322 -0.2533 -0.00000
323 -0.2412 -0.00000
324 -0.1694 -0.00000
325 -0.1409 -0.00000
326 -0.1276 -0.00000
327 -0.0361 -0.00000
328 -0.0257 -0.00000
329 0.0191 -0.00000
330 0.0282 -0.00000
331 0.0679 -0.00000
332 0.1157 -0.00000
333 0.1586 -0.00000
334 0.1849 -0.00000
335 0.2120 -0.00000
336 0.2345 -0.00000
337 0.2705 -0.00000
338 0.3088 -0.00000
339 0.3425 -0.00000
340 0.3728 -0.00000
341 0.3993 -0.00000
342 0.4509 -0.00000
343 0.4853 -0.00000
344 0.5061 -0.00000
345 0.5701 -0.00000
346 0.6061 -0.00000
347 0.6352 -0.00000
348 0.6566 -0.00000
349 0.6851 -0.00000
350 0.7606 -0.00000
351 0.7864 -0.00000
352 0.8029 -0.00000
353 0.8441 -0.00000
354 0.8674 -0.00000
355 0.9110 -0.00000
356 0.9189 -0.00000
357 0.9426 -0.00000
358 0.9715 -0.00000
359 1.0274 -0.00000
360 1.0731 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.485 27.191 -0.000 0.020 0.002 -0.000 0.037 0.004
27.191 37.951 -0.000 0.027 0.003 -0.001 0.052 0.006
-0.000 -0.000 4.328 0.000 -0.001 8.073 0.000 -0.002
0.020 0.027 0.000 4.326 -0.001 0.000 8.070 -0.002
0.002 0.003 -0.001 -0.001 4.323 -0.002 -0.002 8.064
-0.000 -0.001 8.073 0.000 -0.002 15.070 0.000 -0.004
0.037 0.052 0.000 8.070 -0.002 0.000 15.065 -0.004
0.004 0.006 -0.002 -0.002 8.064 -0.004 -0.004 15.054
total augmentation occupancy for first ion, spin component: 1
6.620 -3.027 0.352 1.986 -1.248 -0.147 -0.770 0.481
-3.027 1.718 -0.188 -1.545 0.786 0.083 0.533 -0.280
0.352 -0.188 2.078 0.388 -0.191 -0.526 -0.139 0.149
1.986 -1.545 0.388 4.195 -1.034 -0.139 -1.239 0.376
-1.248 0.786 -0.191 -1.034 3.325 0.151 0.382 -0.849
-0.147 0.083 -0.526 -0.139 0.151 0.149 0.052 -0.064
-0.770 0.533 -0.139 -1.239 0.382 0.052 0.391 -0.138
0.481 -0.280 0.149 0.376 -0.849 -0.064 -0.138 0.245
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186360.69030184589.41524************ 61.29157 90.30809 55.01240
Hartree190566.82842189405.89117************ -125.07772 86.55403 43.15232
E(xc) -2225.62405 -2224.26205 -2224.00431 -1.73291 -0.19197 -0.58339
Local ************************375238.98889 27.44450 -171.33473 -102.75303
n-local 2003.36808 1885.65373 1963.94764 46.76884 2.70597 4.40152
augment -166.36037 -152.24486 -178.10889 -6.33081 -0.35318 0.74506
Kinetic 7509.83677 7423.12071 7369.43253 7.58146 -1.94071 21.22172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.8420260 -11.2698160 -6.5445081 9.9449299 5.7475056 21.1966056
in kB 2.2132324 -2.3005592 -1.3359604 2.0301041 1.1732646 4.3269602
external PRESSURE = -0.4744290 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.239E+02 -.276E+01 0.184E+03 0.213E+02 0.382E+01 -.190E+03 0.355E+01 -.180E+01 0.543E+01 0.122E-03 -.240E-03 -.782E-03
-.603E+01 0.233E+02 0.153E+03 0.642E+01 -.212E+02 -.163E+03 -.119E+00 -.237E+01 0.118E+02 -.404E-03 -.404E-03 0.365E-03
-.779E+00 -.428E+01 0.411E+03 0.821E+00 0.435E+01 -.412E+03 -.644E-02 -.358E-01 0.136E+01 -.203E-03 -.205E-02 -.431E-03
0.206E+01 -.177E+01 0.412E+03 -.218E+01 0.200E+01 -.413E+03 0.141E-02 -.114E+00 0.108E+01 0.128E-03 -.142E-02 -.381E-03
0.422E+01 0.292E+01 0.297E+03 -.369E+01 -.267E+01 -.296E+03 -.225E+00 -.772E+00 -.902E+00 0.214E-03 -.182E-03 -.447E-03
0.754E+01 -.868E+00 0.167E+03 -.821E+01 0.934E+00 -.174E+03 0.483E+00 -.367E+00 0.683E+01 0.714E-03 -.192E-02 -.363E-02
0.632E+00 -.223E+01 0.519E+03 -.737E+00 0.242E+01 -.521E+03 0.160E+00 -.233E+00 0.236E+01 0.155E-03 -.165E-02 -.452E-03
0.890E+01 -.182E+02 0.182E+03 -.809E+01 0.198E+02 -.191E+03 -.758E+00 -.250E+01 0.913E+01 0.107E-03 -.758E-03 0.110E-02
-.449E+01 -.618E+01 0.426E+03 0.446E+01 0.596E+01 -.427E+03 0.149E+00 0.347E+00 0.106E+01 -.140E-03 -.756E-03 -.700E-03
0.417E+00 -.755E+01 0.417E+03 -.346E+00 0.749E+01 -.418E+03 -.766E-01 0.948E-01 0.116E+01 -.625E-04 -.131E-02 -.873E-03
-.548E+01 -.113E+02 0.293E+03 0.473E+01 0.110E+02 -.292E+03 0.751E+00 0.905E-01 -.234E+00 -.189E-03 -.172E-02 -.907E-03
-.713E+00 -.248E+02 0.190E+03 0.847E+00 0.234E+02 -.197E+03 -.124E+01 0.142E+01 0.523E+01 -.107E-03 0.678E-03 -.200E-02
-.167E+01 -.469E+01 0.526E+03 0.170E+01 0.425E+01 -.528E+03 -.422E-02 0.273E+00 0.205E+01 -.192E-03 -.915E-03 0.107E-03
0.190E+02 -.175E+01 0.216E+03 -.154E+02 0.171E+01 -.224E+03 -.443E+01 -.351E-01 0.688E+01 -.116E-03 0.328E-03 -.183E-02
0.163E+01 0.752E+01 0.426E+03 -.161E+01 -.758E+01 -.427E+03 -.782E-01 -.961E-01 0.912E+00 0.626E-04 0.181E-02 -.622E-03
-.460E+01 0.410E+01 0.425E+03 0.466E+01 -.412E+01 -.427E+03 -.517E-01 -.537E-01 0.141E+01 -.435E-03 0.149E-02 -.702E-03
-.135E+02 -.845E+01 0.321E+03 0.123E+02 0.808E+01 -.321E+03 0.146E+01 0.812E+00 -.429E+00 -.427E-03 0.524E-03 -.144E-02
-.205E+02 0.328E+01 0.195E+03 0.206E+02 -.584E+01 -.203E+03 -.869E+00 0.277E+01 0.811E+01 -.596E-04 0.133E-02 0.324E-03
-.117E+01 0.355E+01 0.529E+03 0.113E+01 -.393E+01 -.531E+03 0.312E-01 0.334E+00 0.242E+01 -.275E-03 0.168E-02 0.487E-04
0.125E+02 0.167E+02 0.186E+03 -.118E+02 -.169E+02 -.195E+03 -.406E+00 0.583E+00 0.998E+01 0.133E-03 0.201E-02 -.228E-02
0.255E+01 0.337E+01 0.412E+03 -.261E+01 -.342E+01 -.414E+03 -.181E-01 -.929E-01 0.143E+01 0.269E-03 0.100E-02 -.260E-03
-.791E+00 0.704E+01 0.415E+03 0.773E+00 -.692E+01 -.417E+03 0.257E-01 -.668E-01 0.113E+01 -.346E-03 0.142E-02 -.264E-03
-.573E+00 0.138E+02 0.311E+03 0.144E+00 -.139E+02 -.310E+03 0.558E+00 0.110E+00 -.131E+01 -.241E-03 0.194E-02 -.912E-03
0.726E+00 0.368E+01 0.521E+03 -.710E+00 -.366E+01 -.524E+03 0.231E-01 -.109E+00 0.252E+01 -.765E-04 0.110E-02 -.478E-03
-.171E+01 -.138E+01 0.412E+03 0.181E+01 0.126E+01 -.414E+03 0.411E-01 0.122E+00 0.123E+01 -.222E-03 -.738E-03 -.258E-03
-.160E+01 0.271E+01 0.298E+03 0.175E+01 -.275E+01 -.298E+03 -.284E+00 0.319E+00 0.385E-02 -.229E-03 0.271E-03 -.433E-03
-.890E-01 0.476E+00 0.409E+03 0.153E+00 -.428E+00 -.410E+03 -.637E-02 -.684E-01 0.967E+00 0.346E-05 0.503E-04 -.231E-03
0.359E+01 -.271E+02 0.174E+03 -.341E+01 0.250E+02 -.181E+03 0.180E+00 0.256E+01 0.537E+01 0.801E-04 -.207E-02 0.534E-03
-.972E+00 -.368E+00 0.519E+03 0.109E+01 0.106E+00 -.521E+03 -.934E-01 0.177E+00 0.231E+01 -.973E-04 -.548E-03 -.629E-03
0.240E+02 -.264E+02 0.156E+03 -.220E+02 0.267E+02 -.166E+03 -.179E+01 0.181E-01 0.116E+02 0.956E-03 -.179E-02 0.434E-03
0.228E+00 -.131E+01 0.520E+03 -.273E+00 0.142E+01 -.523E+03 0.793E-02 -.999E-01 0.266E+01 -.143E-03 -.102E-02 -.550E-03
0.358E+01 -.866E+01 0.420E+03 -.355E+01 0.860E+01 -.422E+03 0.341E-01 -.168E-01 0.127E+01 -.496E-04 -.187E-02 -.606E-03
0.702E+01 -.928E+01 0.299E+03 -.682E+01 0.943E+01 -.300E+03 -.405E+00 -.239E+00 0.444E+00 -.387E-04 -.198E-02 -.755E-03
-.282E+01 -.914E+01 0.417E+03 0.278E+01 0.908E+01 -.418E+03 0.428E-01 0.639E-01 0.126E+01 0.124E-03 -.219E-02 -.475E-03
-.571E+01 -.939E+01 0.298E+03 0.455E+01 0.904E+01 -.297E+03 0.110E+01 0.557E+00 -.460E+00 0.801E-04 -.176E-02 -.180E-03
0.366E+01 -.215E+02 0.200E+03 -.467E+01 0.204E+02 -.209E+03 0.464E-01 0.101E+01 0.984E+01 -.610E-03 0.597E-04 -.700E-03
0.200E+00 -.594E+01 0.524E+03 -.207E+00 0.569E+01 -.527E+03 0.229E-01 0.212E+00 0.257E+01 -.598E-05 -.193E-02 -.960E-04
0.101E+02 -.891E+01 0.210E+03 -.107E+02 0.102E+02 -.219E+03 0.687E+00 -.881E+00 0.102E+02 -.124E-03 -.725E-04 -.632E-04
0.186E+01 -.474E+01 0.524E+03 -.181E+01 0.494E+01 -.526E+03 -.790E-01 -.112E+00 0.260E+01 0.155E-03 -.154E-02 -.339E-04
0.178E+01 0.183E+01 0.421E+03 -.179E+01 -.193E+01 -.423E+03 -.240E-01 0.272E-01 0.131E+01 0.291E-03 0.881E-03 -.893E-03
0.709E+01 -.337E+01 0.310E+03 -.598E+01 0.397E+01 -.309E+03 -.108E+01 -.343E+00 -.528E+00 -.305E-04 -.280E-03 -.121E-02
0.297E+01 -.988E+00 0.430E+03 -.301E+01 0.130E+01 -.431E+03 0.660E-02 -.221E+00 0.129E+01 0.151E-03 0.398E-04 -.870E-03
0.418E+01 -.103E+02 0.318E+03 -.437E+01 0.103E+02 -.317E+03 0.366E+00 -.275E+00 -.118E+01 0.303E-03 -.779E-03 -.105E-02
-.727E-01 0.216E+02 0.197E+03 -.104E+01 -.200E+02 -.206E+03 0.265E+00 -.337E+01 0.680E+01 0.182E-03 0.156E-02 -.107E-02
0.207E+01 0.378E+00 0.528E+03 -.212E+01 -.358E+00 -.531E+03 0.795E-01 -.977E-01 0.245E+01 0.198E-03 0.426E-03 0.943E-04
0.585E+01 0.394E+02 0.201E+03 -.503E+01 -.361E+02 -.207E+03 -.159E+01 -.388E+01 0.435E+01 -.244E-03 0.164E-02 -.122E-02
-.118E+01 0.163E+01 0.526E+03 0.115E+01 -.160E+01 -.529E+03 -.471E-01 0.110E+00 0.262E+01 -.293E-04 0.110E-02 0.901E-04
-.276E+01 0.759E+01 0.414E+03 0.278E+01 -.762E+01 -.415E+03 -.438E-01 0.813E-01 0.126E+01 0.160E-03 0.187E-02 -.431E-03
-.591E+01 0.135E+02 0.305E+03 0.614E+01 -.134E+02 -.305E+03 -.330E+00 0.189E+00 0.300E+00 -.243E-03 0.177E-02 -.942E-03
0.281E+01 0.820E+01 0.417E+03 -.288E+01 -.820E+01 -.418E+03 -.545E-01 0.556E-01 0.114E+01 0.254E-03 0.175E-02 -.702E-03
0.248E+01 0.676E+01 0.306E+03 -.265E+01 -.681E+01 -.305E+03 0.351E+00 -.254E+00 -.497E+00 0.153E-03 0.152E-02 -.151E-02
-.109E+02 -.257E+01 0.156E+03 0.104E+02 0.179E+01 -.164E+03 -.218E-01 0.128E+01 0.760E+01 0.554E-03 0.108E-02 -.375E-02
-.156E+00 0.499E+01 0.521E+03 0.128E+00 -.511E+01 -.524E+03 0.880E-01 -.880E-02 0.242E+01 0.249E-03 0.183E-02 -.333E-03
0.788E+01 0.351E+02 0.179E+03 -.516E+01 -.331E+02 -.186E+03 -.233E+01 -.337E+01 0.615E+01 -.470E-03 0.551E-03 -.719E-03
-.142E+01 0.475E+01 0.522E+03 0.143E+01 -.481E+01 -.524E+03 -.573E-01 0.117E+00 0.260E+01 -.227E-03 0.164E-02 -.402E-03
-.672E+01 0.653E+01 0.291E+03 0.583E+01 -.697E+01 -.290E+03 0.101E+01 0.214E+00 -.102E+01 0.793E-04 0.107E-02 -.699E-03
0.737E+00 0.183E+01 0.518E+03 -.817E+00 -.157E+01 -.521E+03 0.262E-01 -.172E+00 0.248E+01 0.237E-03 0.564E-03 -.572E-03
0.224E+01 -.251E+01 0.295E+03 -.176E+01 0.282E+01 -.295E+03 -.579E+00 -.154E-01 0.287E-01 0.328E-04 -.133E-02 -.274E-03
-.130E+01 -.489E+01 0.520E+03 0.131E+01 0.469E+01 -.523E+03 -.729E-01 0.275E+00 0.265E+01 -.766E-04 -.202E-02 -.244E-03
-.840E+01 -.163E+02 0.313E+03 0.796E+01 0.158E+02 -.313E+03 0.134E+00 0.798E+00 -.128E+00 -.929E-04 -.158E-02 -.797E-03
-.518E+00 -.239E+01 0.530E+03 0.542E+00 0.254E+01 -.533E+03 -.269E-01 -.847E-01 0.281E+01 -.104E-04 -.418E-03 0.253E-03
0.766E+01 0.104E+02 0.325E+03 -.669E+01 -.102E+02 -.325E+03 -.920E+00 -.323E+00 0.502E+00 0.291E-03 0.104E-02 -.129E-02
0.187E+01 0.536E+01 0.526E+03 -.182E+01 -.506E+01 -.528E+03 -.747E-01 -.230E+00 0.232E+01 0.114E-03 0.178E-02 -.118E-03
0.114E+02 0.106E+02 0.295E+03 -.101E+02 -.101E+02 -.294E+03 -.125E+01 -.412E+00 0.243E-01 0.166E-03 0.151E-02 -.109E-02
-.552E+01 0.440E+02 -.377E+03 0.145E+02 -.675E+02 0.387E+03 -.992E+01 0.245E+02 -.105E+02 0.155E-02 -.391E-02 -.113E-02
0.576E+02 -.336E+02 -.311E+03 -.766E+02 0.344E+02 0.292E+03 0.166E+02 -.230E+01 0.181E+02 -.431E-03 -.573E-03 -.225E-02
-.584E+02 0.304E+02 -.318E+03 0.784E+02 -.324E+02 0.326E+03 -.202E+02 0.224E+01 -.671E+01 -.179E-02 0.136E-02 -.671E-03
0.394E+02 0.577E+02 -.266E+03 -.554E+02 -.636E+02 0.254E+03 0.159E+02 0.564E+01 0.118E+02 -.195E-02 0.231E-02 -.851E-03
-.226E+02 -.296E+00 -.450E+03 0.275E+02 0.105E+02 0.462E+03 -.476E+01 -.101E+02 -.124E+02 -.182E-02 0.412E-03 -.298E-02
-.382E+02 0.737E+02 -.290E+03 0.457E+02 -.854E+02 0.273E+03 -.722E+01 0.109E+02 0.177E+02 -.572E-03 0.156E-03 -.224E-02
-.306E+00 -.124E+02 -.386E+03 -.118E+02 0.527E+01 0.398E+03 0.127E+02 0.817E+01 -.114E+02 0.637E-03 0.186E-02 -.314E-02
-.457E+02 -.537E+02 -.283E+03 0.586E+02 0.770E+02 0.290E+03 -.128E+02 -.238E+02 -.670E+01 -.497E-03 0.110E-02 -.188E-02
-.120E+02 0.387E+02 -.233E+03 0.187E+02 -.560E+02 0.222E+03 -.606E+01 0.183E+02 0.103E+02 -.440E-03 -.107E-02 -.278E-02
-.405E+01 -.668E+02 -.340E+03 -.951E+00 0.697E+02 0.345E+03 0.367E+01 -.435E+01 -.532E+01 -.224E-02 0.112E-03 -.512E-03
-.449E+02 -.693E+02 -.282E+03 0.528E+02 0.845E+02 0.263E+03 -.790E+01 -.144E+02 0.185E+02 -.284E-03 -.174E-02 -.266E-02
-.341E+02 -.273E+01 -.271E+03 0.392E+02 0.111E+02 0.261E+03 -.438E+01 -.658E+01 0.860E+01 -.202E-02 -.227E-02 -.388E-04
0.493E+02 -.369E+02 -.252E+03 -.512E+02 0.348E+02 0.252E+03 0.191E+01 0.194E+01 -.301E+00 0.129E-02 -.229E-02 -.353E-02
-.392E+01 -.464E+02 -.304E+03 0.648E+01 0.438E+02 0.305E+03 -.329E+01 0.269E+01 -.101E+01 0.963E-03 -.230E-02 -.197E-02
-.530E+02 -.101E+03 -.297E+03 0.603E+02 0.116E+03 0.282E+03 -.712E+01 -.136E+02 0.162E+02 0.690E-04 -.182E-02 -.226E-02
-.304E+02 0.504E+02 -.254E+03 0.419E+02 -.644E+02 0.248E+03 -.119E+02 0.148E+02 0.432E+01 -.143E-03 -.944E-03 -.144E-02
0.527E+02 -.244E+01 -.329E+03 -.696E+02 0.160E+01 0.316E+03 0.169E+02 0.309E+00 0.142E+02 -.526E-03 0.759E-03 -.980E-03
-.265E+02 -.256E+02 -.286E+03 0.327E+02 0.392E+02 0.275E+03 -.550E+01 -.135E+02 0.119E+02 -.613E-03 -.577E-03 -.825E-03
-.514E+02 0.919E+02 -.286E+03 0.668E+02 -.105E+03 0.281E+03 -.159E+02 0.133E+02 0.530E+01 -.545E-04 0.259E-02 -.139E-02
0.515E+02 0.327E+02 -.218E+03 -.736E+02 -.306E+02 0.208E+03 0.224E+02 -.349E+01 0.843E+01 -.157E-02 0.260E-02 -.233E-02
-.545E+02 0.534E+02 -.289E+03 0.662E+02 -.548E+02 0.293E+03 -.121E+02 0.191E+01 -.513E+01 0.551E-03 0.232E-02 -.851E-03
0.380E+02 0.589E+02 -.108E+03 -.420E+02 -.760E+02 0.100E+03 0.450E+01 0.179E+02 0.626E+01 0.655E-03 0.724E-03 -.134E-02
-.162E+02 -.107E+02 -.176E+03 0.135E+02 0.184E+01 0.175E+03 0.284E+01 0.842E+01 0.282E+00 -.928E-04 0.118E-02 -.310E-02
-.736E+02 -.586E+02 -.165E+03 0.974E+02 0.721E+02 0.169E+03 -.271E+02 -.129E+02 -.215E+01 -.214E-02 0.582E-03 -.325E-02
-.497E+01 0.882E+02 -.276E+03 0.141E+02 -.102E+03 0.256E+03 -.824E+01 0.132E+02 0.195E+02 0.233E-03 0.185E-02 -.188E-02
0.973E+02 0.156E+02 -.350E+03 -.124E+03 -.141E+02 0.358E+03 0.274E+02 -.271E+01 -.821E+01 0.220E-03 0.325E-02 -.119E-02
0.600E+02 0.706E+02 -.257E+03 -.586E+02 -.908E+02 0.252E+03 -.992E+00 0.205E+02 0.458E+01 0.403E-03 -.547E-03 -.238E-02
0.515E+02 -.106E+03 -.241E+03 -.648E+02 0.115E+03 0.240E+03 0.135E+02 -.991E+01 0.361E+00 -.683E-03 -.147E-02 -.306E-02
-.281E+02 -.414E+02 -.224E+03 0.392E+02 0.543E+02 0.212E+03 -.115E+02 -.121E+02 0.121E+02 0.337E-03 -.453E-03 -.217E-02
0.377E+02 0.229E+02 -.451E+03 -.416E+02 -.359E+02 0.463E+03 0.191E+01 0.129E+02 -.132E+02 -.894E-03 0.271E-03 -.423E-02
0.368E+02 -.170E+02 -.306E+03 -.513E+02 0.152E+02 0.289E+03 0.132E+02 0.140E+01 0.166E+02 0.106E-02 -.122E-02 -.362E-03
-.143E+02 -.425E+02 -.308E+03 0.147E+02 0.531E+02 0.300E+03 0.372E+00 -.103E+02 0.904E+01 -.711E-03 -.114E-02 -.172E-02
-.238E+02 -.139E+02 -.262E+03 0.356E+02 0.195E+02 0.261E+03 -.115E+02 -.630E+01 -.106E+01 0.473E-03 0.427E-04 -.125E-02
0.750E+02 0.567E+02 -.304E+03 -.923E+02 -.606E+02 0.297E+03 0.178E+02 0.382E+01 0.745E+01 0.107E-02 0.195E-02 -.964E-03
0.151E+02 -.460E+02 -.315E+03 -.214E+02 0.644E+02 0.323E+03 0.612E+01 -.184E+02 -.683E+01 0.519E-03 -.458E-03 -.174E-02
-.119E+02 0.291E+01 -.207E+03 0.213E+02 0.800E+01 0.200E+03 -.955E+01 -.113E+02 0.597E+01 0.120E-02 0.134E-02 -.125E-02
-.109E+03 0.172E+03 -.690E+03 0.112E+03 -.198E+03 0.692E+03 -.347E+01 0.259E+02 0.271E+00 -.942E-03 0.134E-02 0.130E-02
0.100E+02 0.132E+02 -.404E+03 -.109E+02 -.114E+02 0.405E+03 0.681E+00 -.144E+01 -.219E+01 -.151E-02 0.113E-02 0.743E-03
-.237E+02 0.196E+01 -.411E+03 0.213E+02 -.522E+01 0.407E+03 0.288E+01 0.284E+01 0.342E+01 -.348E-03 -.364E-04 -.913E-03
-.567E+01 -.246E+02 -.414E+03 0.706E+01 0.216E+02 0.409E+03 -.152E+01 0.305E+01 0.491E+01 -.835E-03 0.198E-03 -.200E-02
0.393E+01 0.346E+00 -.414E+03 -.164E+01 0.108E+01 0.410E+03 -.202E+01 -.170E+01 0.357E+01 0.750E-04 -.155E-02 -.121E-02
0.808E+01 -.391E+02 -.408E+03 -.618E+01 0.382E+02 0.404E+03 -.227E+01 0.129E+01 0.323E+01 0.240E-03 -.956E-03 -.230E-02
0.707E+01 0.242E+01 -.357E+03 -.855E+01 0.119E+01 0.352E+03 0.464E+00 -.458E+01 0.553E+01 0.146E-03 -.132E-02 -.124E-02
0.736E+01 0.111E+02 -.405E+03 -.604E+01 -.112E+02 0.401E+03 -.141E+01 -.259E+00 0.187E+01 0.255E-03 -.136E-03 -.382E-03
-.129E+01 0.126E+01 -.375E+03 0.283E-01 -.339E+01 0.369E+03 0.146E+01 0.325E+01 0.774E+01 -.227E-03 0.134E-02 -.442E-03
0.201E+01 0.379E+02 -.400E+03 -.221E+01 -.382E+02 0.400E+03 -.710E+00 -.561E-01 -.683E+00 0.755E-03 0.137E-02 -.649E-03
-.155E+02 0.182E+02 -.328E+03 0.201E+02 -.210E+02 0.317E+03 -.455E+01 0.405E+01 0.121E+02 -.294E-03 0.803E-04 -.101E-02
-.417E+02 -.879E+02 -.252E+03 0.391E+02 0.797E+02 0.252E+03 0.371E+01 0.939E+01 -.150E+01 -.115E-03 -.530E-03 0.781E-04
-.159E+02 -.161E+01 -.336E+03 0.174E+02 0.495E+01 0.330E+03 -.168E+01 -.491E+01 0.698E+01 0.570E-03 0.178E-03 -.141E-02
0.588E+01 0.240E+02 -.393E+03 -.786E+01 -.288E+02 0.389E+03 0.245E+01 0.401E+01 0.293E+01 0.420E-03 0.146E-02 -.385E-03
0.262E+02 0.109E+02 -.259E+03 -.261E+02 -.825E+01 0.259E+03 0.138E+01 -.251E+01 0.589E+00 -.322E-03 0.335E-03 -.785E-03
0.265E+02 -.340E+02 -.413E+03 -.269E+02 0.335E+02 0.411E+03 0.183E+00 0.120E+01 0.244E+01 -.306E-04 -.615E-03 -.201E-02
0.100E+02 -.109E+02 -.321E+03 -.968E+01 0.130E+02 0.315E+03 -.640E-01 -.324E+01 0.463E+01 0.495E-03 -.133E-02 -.201E-02
-.888E+01 -.157E+02 -.421E+03 0.888E+01 0.176E+02 0.414E+03 0.942E+00 -.164E+01 0.572E+01 0.127E-02 0.973E-04 0.293E-03
-.171E+01 -.962E+01 -.373E+03 -.991E-02 0.536E+01 0.366E+03 0.224E+01 0.492E+01 0.853E+01 0.239E-03 -.302E-03 -.297E-03
0.753E+01 0.147E+02 -.391E+03 -.778E+01 -.141E+02 0.392E+03 0.395E+00 -.390E+00 -.322E+01 0.962E-04 -.348E-03 -.152E-04
0.969E+01 0.193E+02 -.404E+03 -.934E+01 -.197E+02 0.398E+03 -.629E+00 0.106E+01 0.692E+01 0.169E-03 0.143E-02 0.448E-03
-.940E+01 -.952E+01 -.352E+03 0.694E+01 0.569E+01 0.343E+03 0.400E+01 0.586E+01 0.969E+01 0.466E-03 -.192E-02 -.423E-03
0.975E+01 0.952E+01 -.380E+03 -.662E+01 -.134E+02 0.370E+03 -.366E+01 0.454E+01 0.112E+02 -.336E-03 0.135E-02 -.441E-03
-.265E+01 0.737E+01 -.347E+03 0.327E+01 -.203E+01 0.340E+03 0.691E+00 -.658E+01 0.908E+01 0.670E-03 0.613E-05 -.151E-02
-.149E+02 -.219E+01 -.344E+03 0.123E+02 0.564E+01 0.338E+03 0.511E+01 -.407E+01 0.633E+01 -.256E-02 -.761E-03 -.131E-02
-.448E+01 -.401E+00 -.260E+03 0.451E+01 0.389E+00 0.260E+03 -.162E-01 0.179E-01 -.135E+00 -.279E-03 0.120E-03 -.362E-03
0.153E+03 -.482E+02 -.580E+03 -.156E+03 0.501E+02 0.579E+03 0.164E+01 -.112E+01 -.110E+01 0.298E-02 -.973E-03 0.775E-03
0.160E+02 -.547E+02 -.483E+03 -.176E+02 0.586E+02 0.484E+03 -.310E+00 -.127E+01 -.609E+01 0.197E-02 -.925E-03 0.357E-02
-.129E+03 0.788E+01 -.661E+03 0.137E+03 -.105E+02 0.666E+03 -.737E+00 0.624E-02 -.735E+00 -.716E-03 0.308E-03 0.260E-03
0.434E+02 -.298E+02 -.662E+02 -.479E+02 0.327E+02 0.663E+02 0.457E+01 -.299E+01 -.131E+00 -.224E-04 -.384E-05 -.112E-03
0.986E+01 0.502E+02 -.765E+02 -.109E+02 -.553E+02 0.781E+02 0.110E+01 0.509E+01 -.168E+01 -.535E-04 0.674E-04 -.718E-04
-.211E+02 0.121E+01 -.294E+02 0.230E+02 -.135E+01 0.244E+02 -.197E+01 0.138E+00 0.508E+01 -.124E-03 0.394E-04 -.115E-03
0.456E+02 0.565E+02 -.152E+03 -.481E+02 -.617E+02 0.153E+03 0.172E+01 0.534E+01 -.812E+00 0.638E-03 -.699E-04 0.156E-03
0.537E+02 -.401E+02 -.123E+03 -.562E+02 0.421E+02 0.122E+03 0.343E+01 -.289E+01 0.195E+01 0.215E-03 -.310E-03 0.175E-03
0.975E+01 -.393E+02 -.188E+03 -.882E+01 0.421E+02 0.193E+03 -.210E+01 -.236E+01 -.486E+01 0.995E-03 -.425E-03 0.866E-04
-.832E+01 -.621E+02 -.115E+03 0.835E+01 0.640E+02 0.117E+03 -.125E-01 -.282E+01 0.153E+00 0.337E-04 -.875E-03 0.474E-03
0.359E+02 0.117E+02 -.112E+03 -.371E+02 -.123E+02 0.112E+03 -.407E+00 0.503E+00 -.164E+01 0.378E-03 0.391E-04 0.291E-03
-.368E+02 -.221E+02 -.876E+02 0.404E+02 0.243E+02 0.909E+02 -.372E+01 -.223E+01 -.333E+01 -.807E-04 0.773E-05 -.589E-04
-.281E+02 -.598E+02 -.168E+03 0.296E+02 0.650E+02 0.172E+03 -.843E+00 -.518E+01 -.238E+01 -.410E-03 -.121E-02 -.438E-03
0.194E+02 0.491E+02 -.182E+03 -.223E+02 -.531E+02 0.187E+03 0.369E+01 0.342E+01 -.284E+01 0.545E-03 0.838E-03 -.696E-03
-.649E+02 0.334E+02 -.143E+03 0.680E+02 -.349E+02 0.143E+03 -.381E+01 0.280E+01 0.124E+01 -.135E-02 0.755E-03 0.419E-03
-----------------------------------------------------------------------------------------------
0.209E+02 -.349E+02 -.408E+03 0.995E-13 0.142E-13 0.716E-11 -.211E+02 0.350E+02 0.408E+03 -.469E-02 0.393E-02 -.121E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 1.030884 -0.738607 -0.459175
-2.39143 18.28492 10.79530 0.274564 -0.214040 1.956041
8.90215 15.88120 8.06106 0.035920 0.024796 -0.016706
0.13751 17.08306 8.06106 -0.116872 0.113435 -0.116735
-0.53805 18.88584 9.42818 0.303613 -0.519338 -0.029446
-1.04031 14.67935 10.79530 -0.180809 -0.304810 0.039494
-1.71587 16.48213 6.69394 0.056762 -0.045708 -0.053877
7.72433 13.47749 10.79530 0.055090 -0.885163 0.207949
6.54652 11.07378 8.06106 0.122294 0.127067 -0.094946
10.25328 12.27563 8.06106 -0.003963 0.027456 -0.085421
9.57771 14.07842 9.42818 0.001927 -0.255597 0.406737
9.07546 9.87192 10.79530 -1.105234 0.028217 -1.427832
8.39990 11.67470 6.69394 0.034558 -0.167295 0.028266
5.36870 8.67006 10.79530 -0.748719 -0.073877 -0.698293
4.19088 6.26635 8.06106 -0.052266 -0.156625 -0.139622
7.89764 7.46821 8.06106 0.012756 -0.066130 0.037593
7.22208 9.27099 9.42818 0.256552 0.444549 -0.262511
6.71982 5.06449 10.79530 -0.715368 0.209977 0.861998
6.04426 6.86728 6.69394 -0.014499 -0.037641 -0.022919
3.01306 3.86264 10.79530 0.273056 0.356059 0.972097
1.83524 1.45892 8.06106 -0.078067 -0.144427 0.060497
5.54200 2.66078 8.06106 0.009284 0.061226 -0.013402
4.86644 4.46357 9.42818 0.130986 0.018389 -0.142253
3.68862 2.05985 6.69394 0.040725 -0.090301 -0.051943
3.84427 18.28492 8.06106 0.142785 -0.003544 -0.032629
6.21756 0.85800 9.42818 -0.132865 0.280422 0.182972
10.59988 0.25707 8.06106 0.059065 -0.020581 -0.116468
6.37321 17.08306 10.79530 0.365587 0.528896 -1.490425
5.69765 18.88584 6.69394 0.025099 -0.086335 -0.006279
2.66645 15.88120 10.79530 0.253530 0.382171 1.687402
1.99089 17.68399 6.69394 -0.035725 0.010949 -0.077119
1.48863 13.47749 8.06106 0.059789 -0.086732 -0.011448
0.81307 15.28027 9.42818 -0.209313 -0.089082 0.198423
5.19539 14.67935 8.06106 0.008123 -0.005551 -0.008040
4.51983 16.48213 9.42818 -0.060185 0.213089 -0.017151
4.01758 12.27563 10.79530 -0.961454 -0.104513 1.805884
3.34201 14.07842 6.69394 0.016740 -0.037602 -0.099108
0.31082 11.07378 10.79530 0.078274 0.386734 1.684824
-0.36475 12.87656 6.69394 -0.025016 0.084671 -0.088255
-0.86700 8.67006 8.06106 -0.032759 -0.072976 0.006992
-1.54256 10.47285 9.42818 0.030365 0.248337 0.122605
2.83976 9.87192 8.06106 -0.032233 0.090204 0.060233
2.16420 11.67470 9.42818 0.186936 -0.280184 -0.020811
1.66194 7.46821 10.79530 -0.847897 -1.771490 -1.431600
0.98638 9.27099 6.69394 0.025863 -0.078652 -0.057001
10.42658 6.26635 10.79530 -0.767347 -0.551237 -1.768670
9.75102 8.06914 6.69394 -0.075240 0.136353 -0.124225
9.24876 3.86264 8.06106 -0.022164 0.056312 -0.023492
8.57320 5.66542 9.42818 -0.095500 0.264220 0.517971
0.48412 5.06449 8.06106 -0.122281 0.057763 -0.092835
-0.19144 6.86728 9.42818 0.187037 -0.300657 0.327024
11.77770 2.66078 10.79530 -0.459010 0.493288 -0.057885
11.10214 4.46357 6.69394 0.061453 -0.125007 -0.045625
8.07094 1.45892 10.79530 0.386776 -1.348304 -1.386997
7.39538 3.26171 6.69394 -0.042901 0.058401 -0.099176
9.92432 2.05985 9.42818 0.127390 -0.217948 0.171738
-0.01814 0.85800 6.69394 -0.051606 0.088371 -0.100937
8.22659 17.68399 9.42818 -0.106371 0.283873 0.270754
7.04877 15.28027 6.69394 -0.064016 0.068329 -0.091947
5.87095 12.87656 9.42818 -0.302486 0.289921 0.132256
4.69314 10.47285 6.69394 -0.001833 0.068984 -0.114981
3.51532 8.06914 9.42818 0.050754 -0.157403 -0.088307
2.33750 5.66542 6.69394 -0.017885 0.076880 -0.006953
1.15968 3.26171 9.42818 0.007121 0.141932 0.276042
6.63116 16.34285 12.31524 -0.886805 0.964322 -0.075519
7.62077 18.91745 12.26806 -2.336667 -1.526475 -0.136461
8.82965 2.01560 12.15853 -0.180026 0.290995 0.791848
9.96481 4.58855 12.17408 -0.047240 -0.192595 -0.168695
11.49091 2.40110 12.52001 0.181573 0.097488 -0.505357
8.18601 6.81960 12.26477 0.294529 -0.758051 1.173503
9.15871 9.29994 12.38401 0.598734 1.046846 0.153223
10.68247 7.20134 12.14408 0.116747 -0.452538 0.587632
7.42997 11.73812 12.11461 0.661863 0.992109 -1.020892
8.33953 14.16189 12.26383 -1.327861 -1.492535 -0.567897
9.89098 11.98923 12.24687 -0.028344 0.858785 0.044924
9.23425 16.89457 12.14933 0.730137 1.839472 -1.108295
3.06603 13.19178 12.07725 0.003274 -0.081880 -0.457844
3.83843 15.72028 12.13086 -0.730627 0.090560 0.086463
5.49435 13.61502 12.22807 0.164717 0.965538 0.557969
2.12886 18.11733 12.04100 -0.363731 0.876373 -1.232525
6.33458 1.33763 12.23556 -0.029579 -0.524298 0.725141
4.81872 18.43990 12.17487 0.603300 0.129113 -0.028937
4.35174 3.63434 12.14175 -0.491523 0.399337 0.386401
5.60770 6.07760 12.10850 0.319861 -1.373161 -0.918497
7.04526 4.04452 12.14030 -0.328224 0.540762 -0.591299
3.83784 8.49420 12.05221 0.412319 0.798652 -1.265897
4.65783 11.08664 12.00804 0.144923 -0.477693 -0.038362
6.63133 8.67667 11.91441 -3.301093 0.620835 1.043914
0.06596 5.26439 12.24710 0.888854 -0.259320 0.390853
1.02382 7.78139 12.38269 0.504031 -1.235773 -0.390896
-0.59255 10.09877 12.13669 0.338190 0.241689 -0.237710
0.28543 12.45381 12.06985 0.181732 -0.284244 -0.766931
1.78751 10.43499 12.17641 -0.368461 0.739772 0.104077
-1.32140 14.80237 12.51648 -2.045514 -0.154464 -0.752561
-0.48574 17.32165 12.24755 -1.371248 -0.443438 0.060992
1.16335 15.24144 12.19158 0.832529 0.272990 0.581955
0.78857 0.34674 12.05040 0.282352 -0.720236 -1.116752
1.95109 2.96989 12.18107 0.556356 -0.063638 0.619299
3.50443 0.79948 12.11357 -0.157914 -0.047515 1.169356
2.63242 5.60673 12.07038 -0.188229 -0.410989 -0.864021
4.83443 8.20111 14.25735 0.297878 -0.112856 1.907458
9.92832 3.10773 13.38985 -0.167461 0.419022 -1.613589
9.29146 7.70548 13.31496 0.448943 -0.417127 -0.691766
8.59002 12.56871 13.28213 -0.134425 0.025583 -0.273926
7.84840 17.48064 13.27162 0.270336 -0.281993 -0.319235
4.16933 14.21931 13.25106 -0.370527 0.397814 -1.125830
4.98305 16.90318 12.95188 -1.015605 -0.978765 0.822915
3.40285 19.02764 13.22864 -0.079057 -0.339771 -1.693773
7.30798 2.51478 12.99356 0.199151 1.128183 1.607754
5.62726 4.60208 13.30515 -0.913682 -0.359262 -1.103784
6.64201 7.18437 12.89495 0.095793 1.253677 0.439549
4.60622 9.55744 13.21514 1.118424 1.177918 -1.500744
5.92627 12.11692 12.89332 -0.161302 -1.573951 0.573634
1.23693 6.09878 13.28870 0.473321 -0.806402 -1.067500
2.19973 8.92909 12.85439 1.498311 0.164551 0.271298
0.48821 11.03456 13.34701 -0.181398 0.670763 0.226711
1.45840 13.63581 12.81514 0.299706 -1.144133 -0.817594
-0.18356 15.92528 13.30911 0.947218 0.219279 -0.787601
0.61284 18.38259 12.94897 0.526183 0.663420 1.271680
2.02535 1.40005 13.26707 0.142353 0.207748 -1.990177
2.95057 4.11385 13.17332 -0.276472 0.667322 1.367720
11.77584 0.68536 12.91005 1.543844 2.015757 1.299387
11.09181 5.57783 13.01984 -0.533481 0.632960 2.156617
10.36611 10.54897 12.92818 1.304318 -1.244759 1.115519
9.24665 15.41163 12.94248 2.483259 -0.620556 0.989057
6.60120 9.21642 22.53021 0.019324 0.004632 0.021426
2.75097 9.49607 16.06273 -1.633109 0.757079 -1.262771
4.10232 9.25173 15.34136 -1.924674 2.640117 -5.044332
4.81829 9.06306 16.45422 6.725127 -2.625123 3.565185
5.68175 9.81782 22.55391 0.053379 -0.034107 0.001389
6.37881 8.19366 22.86539 0.015891 0.064190 -0.021470
6.99623 9.18888 21.50509 -0.015864 0.000138 0.053590
2.42079 8.46578 16.23336 -0.799043 0.128850 0.348499
1.95586 10.16340 15.57012 0.888931 -0.916126 0.345225
3.14559 9.93764 16.97840 -1.158400 0.361490 0.433363
4.28384 10.39077 14.64873 0.017312 -0.829420 1.980676
2.96009 8.84962 14.31539 -1.606957 -0.067978 -1.918031
7.34944 9.66602 23.19903 -0.062013 -0.038097 -0.057056
4.96110 10.03248 16.91703 0.662631 0.073936 0.903577
4.12335 8.43245 16.99903 0.824273 -0.550720 1.354620
5.74983 8.43324 16.19847 -0.685143 1.316011 1.057784
-----------------------------------------------------------------------------------
total drift: -0.175653 0.112185 0.049623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -758.6150969987 eV
energy without entropy= -758.6493365846 energy(sigma->0) = -758.62651019
d Force = 0.9681294E-03[-0.237E-03, 0.217E-02] d Energy = 0.9938843E-03-0.258E-04
d Force = 0.1928595E+00[ 0.190E+00, 0.195E+00] d Ewald = 0.1928570E+00 0.255E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.5310726E+01 (-0.2106238E+03)
number of electron 577.9999836 magnetization
augmentation part 8.4351304 magnetization
free energy = -0.753304370239E+03 energy without entropy= -0.753340733861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.1010965E+02 (-0.1135625E+02)
number of electron 577.9999838 magnetization
augmentation part 8.9057391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
0.6712
free energy = -0.763414017091E+03 energy without entropy= -0.763446033369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.1121053E+01 (-0.2965033E+00)
number of electron 577.9999839 magnetization
augmentation part 8.7849879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0063
1.0063 1.0063
free energy = -0.762292964181E+03 energy without entropy= -0.762340581502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.5084835E-01 (-0.3929392E+00)
number of electron 577.9999839 magnetization
augmentation part 8.5500995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
1.1243 1.1243 0.5022
free energy = -0.762242115835E+03 energy without entropy= -0.762273658776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.2816301E+00 (-0.1760481E+00)
number of electron 577.9999839 magnetization
augmentation part 8.5046853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
1.3064 1.3064 0.7557 0.3789
free energy = -0.761960485741E+03 energy without entropy= -0.762019109660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.4989032E-01 (-0.3404870E-01)
number of electron 577.9999839 magnetization
augmentation part 8.5059063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
1.9449 1.1876 0.9995 0.9995 0.3280
free energy = -0.761910595420E+03 energy without entropy= -0.761947225342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.1331232E-01 (-0.1908087E-01)
number of electron 577.9999839 magnetization
augmentation part 8.5201737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.1178 1.1313 0.9856 0.9856 0.3341 0.5039
free energy = -0.761923907742E+03 energy without entropy= -0.761963873610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.1678569E-01 (-0.7330609E-02)
number of electron 577.9999839 magnetization
augmentation part 8.5183655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9916
2.1564 0.9713 0.9713 1.1751 0.9258 0.3293 0.4121
free energy = -0.761907122056E+03 energy without entropy= -0.761946077407E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.1675685E-02 (-0.1774137E-02)
number of electron 577.9999839 magnetization
augmentation part 8.5035189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
2.2746 1.3763 1.0206 1.0206 1.1056 0.7290 0.3314 0.4076
free energy = -0.761905446370E+03 energy without entropy= -0.761944681169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.7595906E-03 (-0.1105681E-02)
number of electron 577.9999839 magnetization
augmentation part 8.4965701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0302
2.4278 1.6367 1.0492 0.9024 0.9024 0.8012 0.8012 0.3309 0.4204
free energy = -0.761906205961E+03 energy without entropy= -0.761946202385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.3676095E-04 (-0.1372232E-03)
number of electron 577.9999838 magnetization
augmentation part 8.4956818 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
2.5105 1.8455 0.9226 0.9226 1.0154 1.0154 1.0338 0.6183 0.3309 0.4308
free energy = -0.761906242722E+03 energy without entropy= -0.761945985711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.1185434E-03 (-0.1569216E-03)
number of electron 577.9999839 magnetization
augmentation part 8.4962775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
2.5915 1.8695 0.9649 0.9649 1.0005 1.0005 0.8064 0.8064 0.6060 0.3309
0.4280
free energy = -0.761906361265E+03 energy without entropy= -0.761946279338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.1772177E-03 (-0.5448134E-04)
number of electron 577.9999839 magnetization
augmentation part 8.4990704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.6309 1.8840 1.1848 0.9931 0.9447 0.9447 0.8035 0.8035 0.3309 0.6422
0.6422 0.4283
free energy = -0.761906538483E+03 energy without entropy= -0.761946380303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 14) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.1354620E-03 (-0.8140013E-05)
number of electron 577.9999839 magnetization
augmentation part 8.4998362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
2.7025 1.8856 1.3886 0.9181 0.9181 0.9708 0.9708 0.9298 0.7125 0.7125
0.3309 0.4279 0.4979
free energy = -0.761906673945E+03 energy without entropy= -0.761946530328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 15) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1555427E-03 (-0.7128878E-05)
number of electron 577.9999839 magnetization
augmentation part 8.4999201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0247
2.7284 1.8958 1.6001 0.9564 0.9564 1.0011 1.0011 0.9614 0.7260 0.7260
0.5894 0.3309 0.4248 0.4476
free energy = -0.761906829488E+03 energy without entropy= -0.761946734716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 16) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.1498632E-03 (-0.4360932E-05)
number of electron 577.9999839 magnetization
augmentation part 8.4995302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
2.6503 2.3973 1.7797 0.9078 0.9078 1.1193 0.8952 0.8952 0.9298 0.9298
0.7651 0.5991 0.3309 0.4266 0.4266
free energy = -0.761906979351E+03 energy without entropy= -0.761946890110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 17) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1914954E-03 (-0.2147365E-05)
number of electron 577.9999839 magnetization
augmentation part 8.4994794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1060
3.0333 2.6607 1.7304 1.3816 0.9494 0.9494 0.9778 0.9778 0.7555 0.7555
0.9055 0.8207 0.3309 0.6030 0.4284 0.4365
free energy = -0.761907170846E+03 energy without entropy= -0.761947082275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 18) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.1474820E-03 (-0.3052702E-05)
number of electron 577.9999839 magnetization
augmentation part 8.4994027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
3.2749 2.6188 1.7259 1.4291 0.9367 0.9367 0.9598 0.9598 0.8196 0.8196
0.8582 0.8582 0.3309 0.6326 0.6326 0.4283 0.4420
free energy = -0.761907318328E+03 energy without entropy= -0.761947222439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 19) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.6543856E-04 (-0.9303540E-06)
number of electron 577.9999839 magnetization
augmentation part 8.4994371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
4.0124 2.6550 1.7662 1.7662 0.9457 0.9457 1.0095 1.0095 0.9604 0.9604
0.7850 0.7850 0.7519 0.7519 0.3309 0.5981 0.4283 0.4473
free energy = -0.761907383767E+03 energy without entropy= -0.761947287200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 20) ---------------------------------------
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.9412492E-04 (-0.1265540E-05)
number of electron 577.9999839 magnetization
augmentation part 8.4994780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
4.6039 2.5817 1.8008 1.8008 0.9499 0.9499 1.0961 1.0961 0.8639 0.8639
0.9850 0.8357 0.8357 0.3309 0.7210 0.7210 0.6206 0.4282 0.4486
free energy = -0.761907477892E+03 energy without entropy= -0.761947373631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 21) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3341126E-04 (-0.3530085E-06)
number of electron 577.9999839 magnetization
augmentation part 8.4995280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2446
5.3999 2.5889 1.9381 1.9381 1.1906 1.1906 0.9596 0.9596 1.0169 1.0169
0.9305 0.9305 0.7962 0.7962 0.3309 0.7129 0.7129 0.6050 0.4282 0.4488
free energy = -0.761907511303E+03 energy without entropy= -0.761947407965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 22) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.3341499E-04 (-0.4105301E-06)
number of electron 577.9999839 magnetization
augmentation part 8.4995427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
6.0237 2.6104 2.3593 1.8867 1.1952 1.1952 0.9591 0.9591 0.8978 0.8978
1.0166 1.0166 1.0162 0.8090 0.8090 0.3309 0.6915 0.6915 0.6013 0.4282
0.4488
free energy = -0.761907544718E+03 energy without entropy= -0.761947440340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 23) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1542340E-04 (-0.1479636E-06)
number of electron 577.9999839 magnetization
augmentation part 8.4994974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
6.3443 2.6633 2.3893 1.9424 1.1898 1.1898 0.9532 0.9532 1.1395 1.1395
1.0098 1.0098 0.8074 0.8074 0.8720 0.8720 0.3309 0.7092 0.7092 0.6078
0.4282 0.4489
free energy = -0.761907560141E+03 energy without entropy= -0.761947455277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 24) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1023242E-04 (-0.7869976E-07)
number of electron 577.9999839 magnetization
augmentation part 8.4994644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
6.8952 3.0762 2.4287 1.8278 1.7012 1.2274 1.2274 0.9536 0.9536 1.2079
0.9363 0.9363 0.9985 0.9985 0.8077 0.8077 0.3309 0.8166 0.7105 0.7105
0.6038 0.4282 0.4489
free energy = -0.761907570374E+03 energy without entropy= -0.761947464785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 25) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1124747E-04 (-0.7516314E-07)
number of electron 577.9999839 magnetization
augmentation part 8.4994593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
7.2094 3.2854 2.4866 2.1165 1.7858 1.1733 1.1733 0.9511 0.9511 1.1522
1.0229 1.0229 1.0216 1.0216 0.8057 0.8057 0.8731 0.8731 0.3309 0.7043
0.7043 0.6048 0.4282 0.4489
free energy = -0.761907581621E+03 energy without entropy= -0.761947476277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 26) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4029727E-05 (-0.2566214E-07)
number of electron 577.9999839 magnetization
augmentation part 8.4994593 magnetization
free energy = -0.761907585651E+03 energy without entropy= -0.761947481055E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6597 2 -92.7569 3 -91.1258 4 -91.0334 5 -91.2100
6 -92.7144 7 -91.2619 8 -92.8691 9 -91.0859 10 -91.0727
11 -91.3429 12 -92.8072 13 -91.3162 14 -92.9185 15 -91.0442
16 -91.1061 17 -91.3699 18 -92.6917 19 -91.2858 20 -92.7883
21 -91.1029 22 -91.0088 23 -91.1230 24 -91.2887 25 -91.0866
26 -91.4160 27 -91.0447 28 -92.8563 29 -91.2828 30 -93.1005
31 -91.2331 32 -91.0902 33 -91.5423 34 -91.0368 35 -91.3219
36 -92.6404 37 -91.2396 38 -92.8353 39 -91.2598 40 -91.1285
41 -91.3277 42 -91.0404 43 -91.1405 44 -92.9254 45 -91.3056
46 -92.7824 47 -91.2896 48 -91.1273 49 -91.4107 50 -91.0745
51 -91.3008 52 -92.7874 53 -91.2784 54 -92.8696 55 -91.2706
56 -91.2981 57 -91.2545 58 -91.4052 59 -91.2948 60 -91.3438
61 -91.2424 62 -91.5077 63 -91.2792 64 -91.4105 65 -79.4190
66 -77.8189 67 -79.1338 68 -78.0843 69 -79.3296 70 -77.8687
71 -79.6511 72 -79.1182 73 -78.2580 74 -79.3345 75 -77.5650
76 -78.3093 77 -78.9129 78 -79.1725 79 -77.6530 80 -78.8021
81 -78.2274 82 -77.9081 83 -77.9537 84 -78.9799 85 -79.0589
86 -78.7354 87 -79.0559 88 -79.3980 89 -77.3778 90 -79.7446
91 -78.4510 92 -78.7385 93 -78.3059 94 -79.0736 95 -77.6586
96 -78.3864 97 -79.1303 98 -78.1431 99 -79.0839 100 -77.9939
101 -78.3675 102 -83.1718 103 -82.6949 104 -82.4852 105 -82.5956
106 -82.5754 107 -82.9292 108 -82.6145 109 -82.8227 110 -82.8783
111 -83.3224 112 -83.6756 113 -82.2772 114 -82.4699 115 -82.5309
116 -82.5972 117 -82.9793 118 -82.6334 119 -82.6414 120 -83.0769
121 -82.6270 122 -82.9299 123 -82.4872 124 -82.6492 125 -83.2737
126 -55.5166 127 -57.5374 128 -59.4405 129 -57.0280 130 -39.0307
131 -39.0205 132 -39.0455 133 -40.5140 134 -40.9453 135 -40.2127
136 -41.4336 137 -40.0293 138 -39.0210 139 -40.0742 140 -39.9059
141 -42.3028
E-fermi : -2.1064 XC(G=0): -3.2093 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9573 2.00000
2 -23.7811 2.00000
3 -23.7031 2.00000
4 -23.6434 2.00000
5 -23.6047 2.00000
6 -23.5340 2.00000
7 -23.4335 2.00000
8 -23.4140 2.00000
9 -23.3230 2.00000
10 -23.2755 2.00000
11 -23.2118 2.00000
12 -23.1542 2.00000
13 -22.9377 2.00000
14 -22.7939 2.00000
15 -22.7354 2.00000
16 -22.5815 2.00000
17 -22.5492 2.00000
18 -22.3018 2.00000
19 -22.2867 2.00000
20 -22.0965 2.00000
21 -21.9970 2.00000
22 -21.9145 2.00000
23 -21.8825 2.00000
24 -21.8440 2.00000
25 -21.7762 2.00000
26 -21.6991 2.00000
27 -21.6454 2.00000
28 -21.5621 2.00000
29 -21.5252 2.00000
30 -21.3868 2.00000
31 -21.2431 2.00000
32 -21.2204 2.00000
33 -21.1983 2.00000
34 -21.1398 2.00000
35 -21.0952 2.00000
36 -21.0031 2.00000
37 -20.7650 2.00000
38 -18.0004 2.00000
39 -15.3311 2.00000
40 -14.4174 2.00000
41 -13.6131 2.00000
42 -13.2848 2.00000
43 -13.0224 2.00000
44 -13.0027 2.00000
45 -12.5821 2.00000
46 -12.5700 2.00000
47 -12.4985 2.00000
48 -12.4444 2.00000
49 -12.3847 2.00000
50 -12.3504 2.00000
51 -12.2025 2.00000
52 -12.1826 2.00000
53 -12.1591 2.00000
54 -12.0827 2.00000
55 -11.8753 2.00000
56 -11.7985 2.00000
57 -11.7470 2.00000
58 -11.7191 2.00000
59 -11.5846 2.00000
60 -11.5647 2.00000
61 -11.5050 2.00000
62 -11.4783 2.00000
63 -11.3810 2.00000
64 -11.3697 2.00000
65 -11.2220 2.00000
66 -11.1947 2.00000
67 -11.1531 2.00000
68 -11.1282 2.00000
69 -11.0165 2.00000
70 -11.0037 2.00000
71 -10.9792 2.00000
72 -10.9328 2.00000
73 -10.8989 2.00000
74 -10.5857 2.00000
75 -10.5456 2.00000
76 -10.5049 2.00000
77 -10.4206 2.00000
78 -10.3866 2.00000
79 -10.3477 2.00000
80 -10.2914 2.00000
81 -10.2228 2.00000
82 -10.2040 2.00000
83 -10.1462 2.00000
84 -10.1326 2.00000
85 -10.0641 2.00000
86 -10.0182 2.00000
87 -9.9940 2.00000
88 -9.9200 2.00000
89 -9.8607 2.00000
90 -9.8058 2.00000
91 -9.7555 2.00000
92 -9.7172 2.00000
93 -9.6826 2.00000
94 -9.6551 2.00000
95 -9.6281 2.00000
96 -9.6104 2.00000
97 -9.6047 2.00000
98 -9.5478 2.00000
99 -9.5093 2.00000
100 -9.4804 2.00000
101 -9.4492 2.00000
102 -9.3913 2.00000
103 -9.3736 2.00000
104 -9.3617 2.00000
105 -9.3380 2.00000
106 -9.2450 2.00000
107 -9.2192 2.00000
108 -9.1550 2.00000
109 -9.1226 2.00000
110 -9.0808 2.00000
111 -9.0502 2.00000
112 -8.9935 2.00000
113 -8.9821 2.00000
114 -8.9591 2.00000
115 -8.9374 2.00000
116 -8.8293 2.00000
117 -8.8227 2.00000
118 -8.7890 2.00000
119 -8.7479 2.00000
120 -8.6728 2.00000
121 -8.6488 2.00000
122 -8.6120 2.00000
123 -8.5734 2.00000
124 -8.5528 2.00000
125 -8.5058 2.00000
126 -8.4677 2.00000
127 -8.4284 2.00000
128 -8.4150 2.00000
129 -8.3410 2.00000
130 -8.3029 2.00000
131 -8.2085 2.00000
132 -8.1990 2.00000
133 -8.1576 2.00000
134 -8.1062 2.00000
135 -8.0571 2.00000
136 -8.0430 2.00000
137 -8.0154 2.00000
138 -7.9841 2.00000
139 -7.9027 2.00000
140 -7.8997 2.00000
141 -7.8502 2.00000
142 -7.8325 2.00000
143 -7.7888 2.00000
144 -7.7553 2.00000
145 -7.7158 2.00000
146 -7.6991 2.00000
147 -7.6732 2.00000
148 -7.6277 2.00000
149 -7.5905 2.00000
150 -7.5328 2.00000
151 -7.5026 2.00000
152 -7.4728 2.00000
153 -7.4302 2.00000
154 -7.4056 2.00000
155 -7.3568 2.00000
156 -7.3277 2.00000
157 -7.3235 2.00000
158 -7.2940 2.00000
159 -7.2714 2.00000
160 -7.2194 2.00000
161 -7.1891 2.00000
162 -7.1695 2.00000
163 -7.1046 2.00000
164 -7.0914 2.00000
165 -7.0753 2.00000
166 -7.0649 2.00000
167 -7.0409 2.00000
168 -6.9869 2.00000
169 -6.9797 2.00000
170 -6.9371 2.00000
171 -6.9196 2.00000
172 -6.8993 2.00000
173 -6.8744 2.00000
174 -6.8467 2.00000
175 -6.8376 2.00000
176 -6.8301 2.00000
177 -6.8244 2.00000
178 -6.8211 2.00000
179 -6.7659 2.00000
180 -6.7314 2.00000
181 -6.7159 2.00000
182 -6.6809 2.00000
183 -6.6199 2.00000
184 -6.6155 2.00000
185 -6.5759 2.00000
186 -6.4974 2.00000
187 -6.4368 2.00000
188 -6.4110 2.00000
189 -6.3489 2.00000
190 -6.3351 2.00000
191 -6.3088 2.00000
192 -6.2586 2.00000
193 -6.2292 2.00000
194 -6.1813 2.00000
195 -6.1670 2.00000
196 -6.1250 2.00000
197 -6.1007 2.00000
198 -6.0664 2.00000
199 -6.0446 2.00000
200 -5.9896 2.00000
201 -5.9783 2.00000
202 -5.9329 2.00000
203 -5.8933 2.00000
204 -5.8692 2.00000
205 -5.8400 2.00000
206 -5.8282 2.00000
207 -5.8033 2.00000
208 -5.7685 2.00000
209 -5.7005 2.00000
210 -5.6265 2.00000
211 -5.5749 2.00000
212 -5.4670 2.00000
213 -5.4329 2.00000
214 -5.4111 2.00000
215 -5.3843 2.00000
216 -5.3675 2.00000
217 -5.3580 2.00000
218 -5.2338 2.00000
219 -5.2055 2.00000
220 -5.1948 2.00000
221 -5.1622 2.00000
222 -5.0733 2.00000
223 -5.0328 2.00000
224 -4.9402 2.00000
225 -4.9362 2.00000
226 -4.8905 2.00000
227 -4.8664 2.00000
228 -4.7576 2.00000
229 -4.7325 2.00000
230 -4.6772 2.00000
231 -4.6217 2.00000
232 -4.5958 2.00000
233 -4.5359 2.00000
234 -4.4943 2.00000
235 -4.4782 2.00000
236 -4.4635 2.00000
237 -4.4505 2.00000
238 -4.4289 2.00000
239 -4.4118 2.00000
240 -4.3687 2.00000
241 -4.3437 2.00000
242 -4.3339 2.00000
243 -4.2598 2.00000
244 -4.2124 2.00000
245 -4.1645 2.00000
246 -4.1531 2.00000
247 -4.1179 2.00000
248 -4.0593 2.00000
249 -4.0291 2.00000
250 -4.0016 2.00000
251 -3.9020 2.00000
252 -3.8827 2.00000
253 -3.7681 2.00000
254 -3.7611 2.00000
255 -3.7359 2.00000
256 -3.6536 2.00000
257 -3.5479 2.00000
258 -3.3710 2.00000
259 -3.3276 2.00000
260 -3.2175 2.00000
261 -3.1577 2.00000
262 -3.1340 2.00000
263 -3.0982 2.00000
264 -3.0540 2.00000
265 -3.0240 2.00000
266 -2.9538 2.00000
267 -2.9307 2.00000
268 -2.9097 2.00000
269 -2.8844 2.00000
270 -2.8469 2.00000
271 -2.7959 2.00001
272 -2.7297 2.00010
273 -2.6864 2.00032
274 -2.6645 2.00057
275 -2.6600 2.00064
276 -2.6228 2.00159
277 -2.5800 2.00409
278 -2.5441 2.00829
279 -2.5341 2.00997
280 -2.4849 2.02226
281 -2.4667 2.02873
282 -2.4354 2.04201
283 -2.4038 2.05645
284 -2.3850 2.06405
285 -2.3700 2.06855
286 -2.3166 2.05928
287 -2.1499 1.35891
288 -2.1085 1.01759
289 -2.0991 0.93807
290 -2.0759 0.74543
291 -2.0216 0.34929
292 -1.9782 0.12476
293 -1.9433 0.01231
294 -1.8570 -0.07077
295 -1.7994 -0.05213
296 -1.7499 -0.03023
297 -1.6669 -0.00804
298 -1.6091 -0.00246
299 -1.5662 -0.00090
300 -1.5151 -0.00024
301 -1.4982 -0.00015
302 -1.4022 -0.00001
303 -1.3532 -0.00000
304 -1.3115 -0.00000
305 -1.2598 -0.00000
306 -1.1906 -0.00000
307 -1.1695 -0.00000
308 -1.1345 -0.00000
309 -1.0938 -0.00000
310 -0.9492 -0.00000
311 -0.8634 -0.00000
312 -0.8469 -0.00000
313 -0.7679 -0.00000
314 -0.7114 -0.00000
315 -0.6577 -0.00000
316 -0.5456 -0.00000
317 -0.5386 -0.00000
318 -0.5062 -0.00000
319 -0.4697 -0.00000
320 -0.4248 -0.00000
321 -0.3529 -0.00000
322 -0.3209 -0.00000
323 -0.2259 -0.00000
324 -0.1585 -0.00000
325 -0.1313 -0.00000
326 -0.1133 -0.00000
327 -0.0354 -0.00000
328 0.0066 -0.00000
329 0.0176 -0.00000
330 0.0323 -0.00000
331 0.0567 -0.00000
332 0.0926 -0.00000
333 0.1089 -0.00000
334 0.1610 -0.00000
335 0.2268 -0.00000
336 0.2400 -0.00000
337 0.2861 -0.00000
338 0.3010 -0.00000
339 0.3500 -0.00000
340 0.4087 -0.00000
341 0.4716 -0.00000
342 0.4838 -0.00000
343 0.5147 -0.00000
344 0.5506 -0.00000
345 0.5806 -0.00000
346 0.6143 -0.00000
347 0.6579 -0.00000
348 0.6864 -0.00000
349 0.7630 -0.00000
350 0.7790 -0.00000
351 0.8130 -0.00000
352 0.8525 -0.00000
353 0.8898 -0.00000
354 0.8976 -0.00000
355 0.9191 -0.00000
356 0.9826 -0.00000
357 0.9969 -0.00000
358 1.0773 -0.00000
359 1.1032 -0.00000
360 1.1345 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.9458 2.00000
2 -23.8161 2.00000
3 -23.6810 2.00000
4 -23.6351 2.00000
5 -23.5940 2.00000
6 -23.5453 2.00000
7 -23.4587 2.00000
8 -23.3997 2.00000
9 -23.3277 2.00000
10 -23.2841 2.00000
11 -23.2041 2.00000
12 -23.1396 2.00000
13 -22.9346 2.00000
14 -22.7919 2.00000
15 -22.7398 2.00000
16 -22.5841 2.00000
17 -22.5491 2.00000
18 -22.3012 2.00000
19 -22.2905 2.00000
20 -22.0960 2.00000
21 -21.9971 2.00000
22 -21.9137 2.00000
23 -21.8862 2.00000
24 -21.8440 2.00000
25 -21.7728 2.00000
26 -21.6984 2.00000
27 -21.6455 2.00000
28 -21.5629 2.00000
29 -21.5293 2.00000
30 -21.3841 2.00000
31 -21.2537 2.00000
32 -21.2098 2.00000
33 -21.1978 2.00000
34 -21.1372 2.00000
35 -21.0931 2.00000
36 -21.0058 2.00000
37 -20.7653 2.00000
38 -18.0004 2.00000
39 -15.3311 2.00000
40 -14.4174 2.00000
41 -13.6131 2.00000
42 -13.2004 2.00000
43 -12.9948 2.00000
44 -12.9507 2.00000
45 -12.8723 2.00000
46 -12.7974 2.00000
47 -12.5781 2.00000
48 -12.4404 2.00000
49 -12.3509 2.00000
50 -12.1917 2.00000
51 -12.0969 2.00000
52 -12.0630 2.00000
53 -11.9727 2.00000
54 -11.8942 2.00000
55 -11.8489 2.00000
56 -11.8107 2.00000
57 -11.7449 2.00000
58 -11.7025 2.00000
59 -11.6728 2.00000
60 -11.6081 2.00000
61 -11.5581 2.00000
62 -11.4840 2.00000
63 -11.4373 2.00000
64 -11.3956 2.00000
65 -11.2864 2.00000
66 -11.2584 2.00000
67 -11.2344 2.00000
68 -11.1677 2.00000
69 -11.1079 2.00000
70 -11.0023 2.00000
71 -10.9216 2.00000
72 -10.8761 2.00000
73 -10.7024 2.00000
74 -10.5884 2.00000
75 -10.5405 2.00000
76 -10.4997 2.00000
77 -10.4390 2.00000
78 -10.3712 2.00000
79 -10.3523 2.00000
80 -10.2932 2.00000
81 -10.2638 2.00000
82 -10.2196 2.00000
83 -10.1729 2.00000
84 -10.1360 2.00000
85 -10.0552 2.00000
86 -10.0169 2.00000
87 -9.9820 2.00000
88 -9.9567 2.00000
89 -9.9061 2.00000
90 -9.8525 2.00000
91 -9.8032 2.00000
92 -9.7759 2.00000
93 -9.7178 2.00000
94 -9.6941 2.00000
95 -9.6657 2.00000
96 -9.6168 2.00000
97 -9.5959 2.00000
98 -9.5578 2.00000
99 -9.4875 2.00000
100 -9.4515 2.00000
101 -9.4173 2.00000
102 -9.4097 2.00000
103 -9.3563 2.00000
104 -9.3196 2.00000
105 -9.3078 2.00000
106 -9.2740 2.00000
107 -9.2188 2.00000
108 -9.1958 2.00000
109 -9.1462 2.00000
110 -9.1095 2.00000
111 -9.0534 2.00000
112 -9.0338 2.00000
113 -8.9748 2.00000
114 -8.9426 2.00000
115 -8.9172 2.00000
116 -8.8617 2.00000
117 -8.8393 2.00000
118 -8.7666 2.00000
119 -8.7260 2.00000
120 -8.6808 2.00000
121 -8.6262 2.00000
122 -8.5838 2.00000
123 -8.5288 2.00000
124 -8.5038 2.00000
125 -8.4410 2.00000
126 -8.4285 2.00000
127 -8.4175 2.00000
128 -8.3675 2.00000
129 -8.2998 2.00000
130 -8.2327 2.00000
131 -8.2002 2.00000
132 -8.1625 2.00000
133 -8.1532 2.00000
134 -8.0833 2.00000
135 -8.0556 2.00000
136 -8.0111 2.00000
137 -7.9707 2.00000
138 -7.9378 2.00000
139 -7.9069 2.00000
140 -7.8690 2.00000
141 -7.8394 2.00000
142 -7.8152 2.00000
143 -7.7590 2.00000
144 -7.7237 2.00000
145 -7.6992 2.00000
146 -7.6802 2.00000
147 -7.6564 2.00000
148 -7.5894 2.00000
149 -7.5544 2.00000
150 -7.5297 2.00000
151 -7.5067 2.00000
152 -7.4756 2.00000
153 -7.4245 2.00000
154 -7.3892 2.00000
155 -7.3638 2.00000
156 -7.3397 2.00000
157 -7.3028 2.00000
158 -7.2786 2.00000
159 -7.2547 2.00000
160 -7.2158 2.00000
161 -7.1972 2.00000
162 -7.1616 2.00000
163 -7.1406 2.00000
164 -7.1209 2.00000
165 -7.0957 2.00000
166 -7.0613 2.00000
167 -7.0510 2.00000
168 -6.9968 2.00000
169 -6.9906 2.00000
170 -6.9698 2.00000
171 -6.9505 2.00000
172 -6.9010 2.00000
173 -6.8652 2.00000
174 -6.8442 2.00000
175 -6.8376 2.00000
176 -6.8244 2.00000
177 -6.8210 2.00000
178 -6.8108 2.00000
179 -6.7892 2.00000
180 -6.7530 2.00000
181 -6.7310 2.00000
182 -6.7029 2.00000
183 -6.6816 2.00000
184 -6.6511 2.00000
185 -6.6295 2.00000
186 -6.5855 2.00000
187 -6.5775 2.00000
188 -6.5397 2.00000
189 -6.4904 2.00000
190 -6.4293 2.00000
191 -6.3728 2.00000
192 -6.3162 2.00000
193 -6.2971 2.00000
194 -6.2546 2.00000
195 -6.2129 2.00000
196 -6.1880 2.00000
197 -6.1530 2.00000
198 -6.0862 2.00000
199 -6.0421 2.00000
200 -5.9995 2.00000
201 -5.9630 2.00000
202 -5.8973 2.00000
203 -5.8351 2.00000
204 -5.8009 2.00000
205 -5.7867 2.00000
206 -5.7144 2.00000
207 -5.7051 2.00000
208 -5.6566 2.00000
209 -5.5744 2.00000
210 -5.5509 2.00000
211 -5.5178 2.00000
212 -5.4375 2.00000
213 -5.3771 2.00000
214 -5.3663 2.00000
215 -5.3450 2.00000
216 -5.2781 2.00000
217 -5.2545 2.00000
218 -5.2079 2.00000
219 -5.1940 2.00000
220 -5.1247 2.00000
221 -5.1051 2.00000
222 -5.0838 2.00000
223 -5.0595 2.00000
224 -5.0509 2.00000
225 -5.0235 2.00000
226 -5.0036 2.00000
227 -4.9485 2.00000
228 -4.9192 2.00000
229 -4.7770 2.00000
230 -4.7563 2.00000
231 -4.7434 2.00000
232 -4.7305 2.00000
233 -4.6426 2.00000
234 -4.6285 2.00000
235 -4.6098 2.00000
236 -4.5737 2.00000
237 -4.5007 2.00000
238 -4.4783 2.00000
239 -4.4664 2.00000
240 -4.3851 2.00000
241 -4.3375 2.00000
242 -4.2343 2.00000
243 -4.1720 2.00000
244 -4.1274 2.00000
245 -4.0861 2.00000
246 -4.0293 2.00000
247 -3.9671 2.00000
248 -3.9279 2.00000
249 -3.8926 2.00000
250 -3.8714 2.00000
251 -3.8444 2.00000
252 -3.7840 2.00000
253 -3.7254 2.00000
254 -3.6758 2.00000
255 -3.5641 2.00000
256 -3.5041 2.00000
257 -3.4770 2.00000
258 -3.4575 2.00000
259 -3.3549 2.00000
260 -3.2905 2.00000
261 -3.2551 2.00000
262 -3.2095 2.00000
263 -3.1568 2.00000
264 -3.0523 2.00000
265 -3.0418 2.00000
266 -2.9750 2.00000
267 -2.9476 2.00000
268 -2.9028 2.00000
269 -2.8908 2.00000
270 -2.8553 2.00000
271 -2.7826 2.00002
272 -2.7725 2.00003
273 -2.6743 2.00045
274 -2.6656 2.00056
275 -2.6519 2.00079
276 -2.6279 2.00141
277 -2.5778 2.00429
278 -2.5666 2.00537
279 -2.5271 2.01127
280 -2.4814 2.02343
281 -2.4308 2.04408
282 -2.3922 2.06134
283 -2.3307 2.06717
284 -2.2953 2.03679
285 -2.2779 2.00681
286 -2.2640 1.97398
287 -2.2323 1.86585
288 -2.2128 1.77452
289 -2.1254 1.16044
290 -2.1113 1.04191
291 -2.0236 0.36172
292 -1.9426 0.01044
293 -1.9053 -0.05133
294 -1.8704 -0.07025
295 -1.8118 -0.05769
296 -1.7620 -0.03519
297 -1.6881 -0.01177
298 -1.6582 -0.00681
299 -1.6324 -0.00406
300 -1.6094 -0.00248
301 -1.5696 -0.00098
302 -1.4891 -0.00011
303 -1.4397 -0.00003
304 -1.3761 -0.00000
305 -1.3393 -0.00000
306 -1.2928 -0.00000
307 -1.1883 -0.00000
308 -1.1350 -0.00000
309 -0.9950 -0.00000
310 -0.9063 -0.00000
311 -0.8401 -0.00000
312 -0.7925 -0.00000
313 -0.7257 -0.00000
314 -0.6758 -0.00000
315 -0.6025 -0.00000
316 -0.5589 -0.00000
317 -0.5090 -0.00000
318 -0.4362 -0.00000
319 -0.4114 -0.00000
320 -0.3553 -0.00000
321 -0.2976 -0.00000
322 -0.2746 -0.00000
323 -0.2272 -0.00000
324 -0.1964 -0.00000
325 -0.1453 -0.00000
326 -0.0984 -0.00000
327 -0.0526 -0.00000
328 -0.0318 -0.00000
329 0.0324 -0.00000
330 0.0625 -0.00000
331 0.0861 -0.00000
332 0.1285 -0.00000
333 0.1905 -0.00000
334 0.2352 -0.00000
335 0.2534 -0.00000
336 0.2697 -0.00000
337 0.3269 -0.00000
338 0.3585 -0.00000
339 0.3812 -0.00000
340 0.4052 -0.00000
341 0.4234 -0.00000
342 0.4897 -0.00000
343 0.5380 -0.00000
344 0.5785 -0.00000
345 0.6229 -0.00000
346 0.6481 -0.00000
347 0.6781 -0.00000
348 0.6940 -0.00000
349 0.7314 -0.00000
350 0.7478 -0.00000
351 0.8515 -0.00000
352 0.8713 -0.00000
353 0.8951 -0.00000
354 0.9486 -0.00000
355 0.9757 -0.00000
356 1.0123 -0.00000
357 1.0422 -0.00000
358 1.0678 -0.00000
359 1.1147 -0.00000
360 1.1557 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.9571 2.00000
2 -23.7812 2.00000
3 -23.7031 2.00000
4 -23.6513 2.00000
5 -23.5909 2.00000
6 -23.5392 2.00000
7 -23.4333 2.00000
8 -23.4131 2.00000
9 -23.3309 2.00000
10 -23.2711 2.00000
11 -23.2054 2.00000
12 -23.1595 2.00000
13 -22.9369 2.00000
14 -22.7937 2.00000
15 -22.7357 2.00000
16 -22.5810 2.00000
17 -22.5496 2.00000
18 -22.3025 2.00000
19 -22.2860 2.00000
20 -22.0964 2.00000
21 -21.9973 2.00000
22 -21.9145 2.00000
23 -21.8830 2.00000
24 -21.8432 2.00000
25 -21.7764 2.00000
26 -21.6997 2.00000
27 -21.6447 2.00000
28 -21.5622 2.00000
29 -21.5253 2.00000
30 -21.3868 2.00000
31 -21.2429 2.00000
32 -21.2201 2.00000
33 -21.1991 2.00000
34 -21.1396 2.00000
35 -21.0951 2.00000
36 -21.0031 2.00000
37 -20.7650 2.00000
38 -18.0004 2.00000
39 -15.3311 2.00000
40 -14.4174 2.00000
41 -13.6131 2.00000
42 -13.2539 2.00000
43 -13.1605 2.00000
44 -12.8205 2.00000
45 -12.6285 2.00000
46 -12.5704 2.00000
47 -12.5328 2.00000
48 -12.4805 2.00000
49 -12.3947 2.00000
50 -12.3380 2.00000
51 -12.2772 2.00000
52 -12.1830 2.00000
53 -12.0908 2.00000
54 -11.9856 2.00000
55 -11.8626 2.00000
56 -11.8244 2.00000
57 -11.7690 2.00000
58 -11.6680 2.00000
59 -11.5981 2.00000
60 -11.5698 2.00000
61 -11.5271 2.00000
62 -11.4786 2.00000
63 -11.4216 2.00000
64 -11.3715 2.00000
65 -11.2763 2.00000
66 -11.2305 2.00000
67 -11.1346 2.00000
68 -11.0892 2.00000
69 -11.0504 2.00000
70 -11.0090 2.00000
71 -10.9572 2.00000
72 -10.9454 2.00000
73 -10.7295 2.00000
74 -10.5956 2.00000
75 -10.5608 2.00000
76 -10.4908 2.00000
77 -10.4505 2.00000
78 -10.3841 2.00000
79 -10.3610 2.00000
80 -10.2812 2.00000
81 -10.2496 2.00000
82 -10.2066 2.00000
83 -10.1582 2.00000
84 -10.1379 2.00000
85 -10.0799 2.00000
86 -10.0344 2.00000
87 -9.9918 2.00000
88 -9.9068 2.00000
89 -9.8796 2.00000
90 -9.8399 2.00000
91 -9.7749 2.00000
92 -9.7450 2.00000
93 -9.6873 2.00000
94 -9.6441 2.00000
95 -9.6182 2.00000
96 -9.6013 2.00000
97 -9.5606 2.00000
98 -9.5533 2.00000
99 -9.5126 2.00000
100 -9.4590 2.00000
101 -9.4413 2.00000
102 -9.4003 2.00000
103 -9.3677 2.00000
104 -9.3427 2.00000
105 -9.3145 2.00000
106 -9.2314 2.00000
107 -9.2063 2.00000
108 -9.1582 2.00000
109 -9.1267 2.00000
110 -9.0846 2.00000
111 -9.0402 2.00000
112 -9.0064 2.00000
113 -8.9702 2.00000
114 -8.9478 2.00000
115 -8.9404 2.00000
116 -8.8460 2.00000
117 -8.8259 2.00000
118 -8.7828 2.00000
119 -8.7291 2.00000
120 -8.6794 2.00000
121 -8.6612 2.00000
122 -8.6108 2.00000
123 -8.5748 2.00000
124 -8.5565 2.00000
125 -8.5133 2.00000
126 -8.4772 2.00000
127 -8.4470 2.00000
128 -8.4085 2.00000
129 -8.3502 2.00000
130 -8.3281 2.00000
131 -8.2218 2.00000
132 -8.1718 2.00000
133 -8.1488 2.00000
134 -8.1019 2.00000
135 -8.0636 2.00000
136 -8.0505 2.00000
137 -8.0091 2.00000
138 -8.0010 2.00000
139 -7.9155 2.00000
140 -7.9092 2.00000
141 -7.8603 2.00000
142 -7.7829 2.00000
143 -7.7633 2.00000
144 -7.7477 2.00000
145 -7.7215 2.00000
146 -7.6979 2.00000
147 -7.6467 2.00000
148 -7.6241 2.00000
149 -7.6071 2.00000
150 -7.5477 2.00000
151 -7.4954 2.00000
152 -7.4599 2.00000
153 -7.4460 2.00000
154 -7.3978 2.00000
155 -7.3745 2.00000
156 -7.3384 2.00000
157 -7.3177 2.00000
158 -7.2939 2.00000
159 -7.2618 2.00000
160 -7.2071 2.00000
161 -7.1879 2.00000
162 -7.1469 2.00000
163 -7.1169 2.00000
164 -7.0969 2.00000
165 -7.0789 2.00000
166 -7.0556 2.00000
167 -7.0273 2.00000
168 -6.9939 2.00000
169 -6.9828 2.00000
170 -6.9503 2.00000
171 -6.9053 2.00000
172 -6.8871 2.00000
173 -6.8659 2.00000
174 -6.8470 2.00000
175 -6.8376 2.00000
176 -6.8244 2.00000
177 -6.8211 2.00000
178 -6.8055 2.00000
179 -6.7540 2.00000
180 -6.7359 2.00000
181 -6.7203 2.00000
182 -6.6863 2.00000
183 -6.6543 2.00000
184 -6.6253 2.00000
185 -6.5681 2.00000
186 -6.5172 2.00000
187 -6.5124 2.00000
188 -6.4520 2.00000
189 -6.3846 2.00000
190 -6.3345 2.00000
191 -6.2960 2.00000
192 -6.2678 2.00000
193 -6.2320 2.00000
194 -6.1795 2.00000
195 -6.1703 2.00000
196 -6.1254 2.00000
197 -6.0881 2.00000
198 -6.0590 2.00000
199 -6.0371 2.00000
200 -6.0130 2.00000
201 -5.9786 2.00000
202 -5.9275 2.00000
203 -5.8817 2.00000
204 -5.8643 2.00000
205 -5.8344 2.00000
206 -5.8018 2.00000
207 -5.7523 2.00000
208 -5.7335 2.00000
209 -5.7041 2.00000
210 -5.6888 2.00000
211 -5.6387 2.00000
212 -5.5587 2.00000
213 -5.4583 2.00000
214 -5.4031 2.00000
215 -5.3727 2.00000
216 -5.3521 2.00000
217 -5.2323 2.00000
218 -5.2150 2.00000
219 -5.1661 2.00000
220 -5.1053 2.00000
221 -5.0785 2.00000
222 -5.0672 2.00000
223 -4.9525 2.00000
224 -4.9332 2.00000
225 -4.8937 2.00000
226 -4.8593 2.00000
227 -4.7864 2.00000
228 -4.7534 2.00000
229 -4.7230 2.00000
230 -4.7075 2.00000
231 -4.6572 2.00000
232 -4.6127 2.00000
233 -4.5922 2.00000
234 -4.5648 2.00000
235 -4.5158 2.00000
236 -4.5010 2.00000
237 -4.4602 2.00000
238 -4.4340 2.00000
239 -4.4030 2.00000
240 -4.3676 2.00000
241 -4.3297 2.00000
242 -4.3039 2.00000
243 -4.2857 2.00000
244 -4.2654 2.00000
245 -4.2469 2.00000
246 -4.2092 2.00000
247 -4.1590 2.00000
248 -4.1317 2.00000
249 -4.0930 2.00000
250 -4.0343 2.00000
251 -3.9985 2.00000
252 -3.8284 2.00000
253 -3.8078 2.00000
254 -3.7394 2.00000
255 -3.5623 2.00000
256 -3.5244 2.00000
257 -3.5135 2.00000
258 -3.3733 2.00000
259 -3.3263 2.00000
260 -3.2868 2.00000
261 -3.1930 2.00000
262 -3.1306 2.00000
263 -3.0972 2.00000
264 -3.0632 2.00000
265 -3.0249 2.00000
266 -2.9127 2.00000
267 -2.8722 2.00000
268 -2.8676 2.00000
269 -2.8491 2.00000
270 -2.8217 2.00001
271 -2.7760 2.00002
272 -2.7513 2.00005
273 -2.7221 2.00012
274 -2.6901 2.00029
275 -2.6499 2.00083
276 -2.6107 2.00210
277 -2.5836 2.00379
278 -2.5594 2.00620
279 -2.5322 2.01031
280 -2.5017 2.01724
281 -2.4780 2.02458
282 -2.4593 2.03167
283 -2.4455 2.03746
284 -2.3847 2.06414
285 -2.3675 2.06911
286 -2.3373 2.06925
287 -2.3140 2.05730
288 -2.2659 1.97896
289 -2.1701 1.51041
290 -2.0578 0.60209
291 -1.9329 -0.01063
292 -1.8645 -0.07084
293 -1.8080 -0.05602
294 -1.7714 -0.03929
295 -1.7131 -0.01780
296 -1.6494 -0.00574
297 -1.6135 -0.00271
298 -1.5964 -0.00185
299 -1.5514 -0.00062
300 -1.5226 -0.00029
301 -1.5038 -0.00017
302 -1.4798 -0.00009
303 -1.3764 -0.00000
304 -1.3190 -0.00000
305 -1.2472 -0.00000
306 -1.2151 -0.00000
307 -1.1142 -0.00000
308 -1.0839 -0.00000
309 -1.0331 -0.00000
310 -0.9946 -0.00000
311 -0.8883 -0.00000
312 -0.8652 -0.00000
313 -0.8455 -0.00000
314 -0.7724 -0.00000
315 -0.7103 -0.00000
316 -0.6550 -0.00000
317 -0.5651 -0.00000
318 -0.4854 -0.00000
319 -0.4383 -0.00000
320 -0.3714 -0.00000
321 -0.3187 -0.00000
322 -0.2863 -0.00000
323 -0.2306 -0.00000
324 -0.1880 -0.00000
325 -0.1489 -0.00000
326 -0.0925 -0.00000
327 -0.0727 -0.00000
328 -0.0387 -0.00000
329 0.0032 -0.00000
330 0.0378 -0.00000
331 0.0785 -0.00000
332 0.1236 -0.00000
333 0.1618 -0.00000
334 0.2012 -0.00000
335 0.2138 -0.00000
336 0.2599 -0.00000
337 0.2818 -0.00000
338 0.3100 -0.00000
339 0.3513 -0.00000
340 0.4179 -0.00000
341 0.4319 -0.00000
342 0.4879 -0.00000
343 0.5304 -0.00000
344 0.5413 -0.00000
345 0.5984 -0.00000
346 0.6521 -0.00000
347 0.6782 -0.00000
348 0.6865 -0.00000
349 0.7169 -0.00000
350 0.7276 -0.00000
351 0.7615 -0.00000
352 0.7940 -0.00000
353 0.8705 -0.00000
354 0.9038 -0.00000
355 0.9556 -0.00000
356 0.9797 -0.00000
357 1.0068 -0.00000
358 1.0513 -0.00000
359 1.0718 -0.00000
360 1.1063 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.9457 2.00000
2 -23.8160 2.00000
3 -23.6820 2.00000
4 -23.6392 2.00000
5 -23.5855 2.00000
6 -23.5485 2.00000
7 -23.4549 2.00000
8 -23.4035 2.00000
9 -23.3319 2.00000
10 -23.2814 2.00000
11 -23.2012 2.00000
12 -23.1417 2.00000
13 -22.9338 2.00000
14 -22.7920 2.00000
15 -22.7401 2.00000
16 -22.5831 2.00000
17 -22.5499 2.00000
18 -22.3022 2.00000
19 -22.2896 2.00000
20 -22.0958 2.00000
21 -21.9973 2.00000
22 -21.9137 2.00000
23 -21.8864 2.00000
24 -21.8436 2.00000
25 -21.7728 2.00000
26 -21.6987 2.00000
27 -21.6452 2.00000
28 -21.5627 2.00000
29 -21.5293 2.00000
30 -21.3842 2.00000
31 -21.2537 2.00000
32 -21.2083 2.00000
33 -21.1993 2.00000
34 -21.1373 2.00000
35 -21.0929 2.00000
36 -21.0058 2.00000
37 -20.7653 2.00000
38 -18.0004 2.00000
39 -15.3311 2.00000
40 -14.4174 2.00000
41 -13.6131 2.00000
42 -13.1520 2.00000
43 -13.1154 2.00000
44 -12.9580 2.00000
45 -12.7649 2.00000
46 -12.6826 2.00000
47 -12.6409 2.00000
48 -12.6032 2.00000
49 -12.2838 2.00000
50 -12.1669 2.00000
51 -12.0792 2.00000
52 -12.0446 2.00000
53 -12.0033 2.00000
54 -11.9352 2.00000
55 -11.8526 2.00000
56 -11.8309 2.00000
57 -11.7223 2.00000
58 -11.6903 2.00000
59 -11.6118 2.00000
60 -11.5786 2.00000
61 -11.5658 2.00000
62 -11.5254 2.00000
63 -11.4657 2.00000
64 -11.4071 2.00000
65 -11.3303 2.00000
66 -11.2605 2.00000
67 -11.2231 2.00000
68 -11.1701 2.00000
69 -11.0410 2.00000
70 -10.9898 2.00000
71 -10.8895 2.00000
72 -10.8435 2.00000
73 -10.7891 2.00000
74 -10.5916 2.00000
75 -10.5508 2.00000
76 -10.5212 2.00000
77 -10.4106 2.00000
78 -10.3637 2.00000
79 -10.3242 2.00000
80 -10.3112 2.00000
81 -10.2693 2.00000
82 -10.2187 2.00000
83 -10.1634 2.00000
84 -10.1371 2.00000
85 -10.0804 2.00000
86 -10.0419 2.00000
87 -10.0027 2.00000
88 -9.9570 2.00000
89 -9.9157 2.00000
90 -9.8428 2.00000
91 -9.7945 2.00000
92 -9.7725 2.00000
93 -9.7332 2.00000
94 -9.6843 2.00000
95 -9.6417 2.00000
96 -9.6255 2.00000
97 -9.5918 2.00000
98 -9.5479 2.00000
99 -9.4771 2.00000
100 -9.4452 2.00000
101 -9.4317 2.00000
102 -9.4006 2.00000
103 -9.3695 2.00000
104 -9.3185 2.00000
105 -9.2799 2.00000
106 -9.2562 2.00000
107 -9.2170 2.00000
108 -9.1750 2.00000
109 -9.1491 2.00000
110 -9.1282 2.00000
111 -9.0811 2.00000
112 -9.0324 2.00000
113 -8.9820 2.00000
114 -8.9495 2.00000
115 -8.9060 2.00000
116 -8.8620 2.00000
117 -8.8282 2.00000
118 -8.7526 2.00000
119 -8.7157 2.00000
120 -8.6839 2.00000
121 -8.6372 2.00000
122 -8.5703 2.00000
123 -8.5196 2.00000
124 -8.4978 2.00000
125 -8.4749 2.00000
126 -8.4351 2.00000
127 -8.4090 2.00000
128 -8.3795 2.00000
129 -8.3249 2.00000
130 -8.2712 2.00000
131 -8.2186 2.00000
132 -8.1766 2.00000
133 -8.1011 2.00000
134 -8.0695 2.00000
135 -8.0567 2.00000
136 -8.0252 2.00000
137 -7.9693 2.00000
138 -7.9526 2.00000
139 -7.8838 2.00000
140 -7.8478 2.00000
141 -7.8336 2.00000
142 -7.8001 2.00000
143 -7.7474 2.00000
144 -7.7227 2.00000
145 -7.6802 2.00000
146 -7.6686 2.00000
147 -7.6379 2.00000
148 -7.5871 2.00000
149 -7.5782 2.00000
150 -7.5473 2.00000
151 -7.4977 2.00000
152 -7.4813 2.00000
153 -7.4269 2.00000
154 -7.3879 2.00000
155 -7.3603 2.00000
156 -7.3325 2.00000
157 -7.3263 2.00000
158 -7.2772 2.00000
159 -7.2572 2.00000
160 -7.2376 2.00000
161 -7.1880 2.00000
162 -7.1582 2.00000
163 -7.1329 2.00000
164 -7.1266 2.00000
165 -7.0946 2.00000
166 -7.0804 2.00000
167 -7.0274 2.00000
168 -6.9961 2.00000
169 -6.9780 2.00000
170 -6.9601 2.00000
171 -6.9293 2.00000
172 -6.8895 2.00000
173 -6.8856 2.00000
174 -6.8560 2.00000
175 -6.8376 2.00000
176 -6.8244 2.00000
177 -6.8210 2.00000
178 -6.8154 2.00000
179 -6.7886 2.00000
180 -6.7682 2.00000
181 -6.7397 2.00000
182 -6.7119 2.00000
183 -6.6968 2.00000
184 -6.6607 2.00000
185 -6.6409 2.00000
186 -6.6212 2.00000
187 -6.5485 2.00000
188 -6.5392 2.00000
189 -6.5037 2.00000
190 -6.4782 2.00000
191 -6.3825 2.00000
192 -6.3445 2.00000
193 -6.3141 2.00000
194 -6.2144 2.00000
195 -6.1929 2.00000
196 -6.1619 2.00000
197 -6.1027 2.00000
198 -6.0571 2.00000
199 -6.0207 2.00000
200 -5.9990 2.00000
201 -5.9411 2.00000
202 -5.8867 2.00000
203 -5.8656 2.00000
204 -5.8355 2.00000
205 -5.7970 2.00000
206 -5.7614 2.00000
207 -5.7413 2.00000
208 -5.6988 2.00000
209 -5.6417 2.00000
210 -5.5670 2.00000
211 -5.4697 2.00000
212 -5.4127 2.00000
213 -5.3692 2.00000
214 -5.3469 2.00000
215 -5.3132 2.00000
216 -5.2533 2.00000
217 -5.2257 2.00000
218 -5.2001 2.00000
219 -5.1760 2.00000
220 -5.1407 2.00000
221 -5.1073 2.00000
222 -5.0980 2.00000
223 -5.0451 2.00000
224 -5.0042 2.00000
225 -4.9850 2.00000
226 -4.9286 2.00000
227 -4.9231 2.00000
228 -4.8753 2.00000
229 -4.7881 2.00000
230 -4.7651 2.00000
231 -4.7238 2.00000
232 -4.7013 2.00000
233 -4.6370 2.00000
234 -4.6016 2.00000
235 -4.5968 2.00000
236 -4.5593 2.00000
237 -4.4682 2.00000
238 -4.4542 2.00000
239 -4.4137 2.00000
240 -4.3882 2.00000
241 -4.3719 2.00000
242 -4.3054 2.00000
243 -4.2483 2.00000
244 -4.2001 2.00000
245 -4.1616 2.00000
246 -4.1337 2.00000
247 -4.0817 2.00000
248 -4.0440 2.00000
249 -3.9797 2.00000
250 -3.9125 2.00000
251 -3.8410 2.00000
252 -3.7397 2.00000
253 -3.6425 2.00000
254 -3.6307 2.00000
255 -3.5225 2.00000
256 -3.4887 2.00000
257 -3.4218 2.00000
258 -3.3835 2.00000
259 -3.3532 2.00000
260 -3.2985 2.00000
261 -3.2299 2.00000
262 -3.1707 2.00000
263 -3.1540 2.00000
264 -3.0715 2.00000
265 -3.0396 2.00000
266 -3.0108 2.00000
267 -2.9708 2.00000
268 -2.9138 2.00000
269 -2.8566 2.00000
270 -2.8242 2.00000
271 -2.7704 2.00003
272 -2.7552 2.00004
273 -2.7112 2.00016
274 -2.6872 2.00032
275 -2.6517 2.00079
276 -2.6149 2.00191
277 -2.5719 2.00483
278 -2.5368 2.00949
279 -2.5094 2.01522
280 -2.4913 2.02026
281 -2.4844 2.02244
282 -2.4215 2.04838
283 -2.4097 2.05379
284 -2.3331 2.06802
285 -2.2881 2.02576
286 -2.2422 1.90465
287 -2.2018 1.71435
288 -2.1511 1.36784
289 -2.1152 1.07437
290 -2.0981 0.92961
291 -2.0735 0.72578
292 -2.0152 0.30999
293 -1.9714 0.09826
294 -1.8592 -0.07088
295 -1.7905 -0.04802
296 -1.7125 -0.01764
297 -1.6828 -0.01073
298 -1.6031 -0.00215
299 -1.5730 -0.00106
300 -1.5519 -0.00063
301 -1.5143 -0.00023
302 -1.4394 -0.00003
303 -1.4063 -0.00001
304 -1.3331 -0.00000
305 -1.2394 -0.00000
306 -1.2198 -0.00000
307 -1.1979 -0.00000
308 -1.1317 -0.00000
309 -1.0757 -0.00000
310 -0.9714 -0.00000
311 -0.9330 -0.00000
312 -0.8888 -0.00000
313 -0.7986 -0.00000
314 -0.7277 -0.00000
315 -0.6350 -0.00000
316 -0.5986 -0.00000
317 -0.5118 -0.00000
318 -0.4269 -0.00000
319 -0.3789 -0.00000
320 -0.3453 -0.00000
321 -0.2998 -0.00000
322 -0.2062 -0.00000
323 -0.1793 -0.00000
324 -0.1618 -0.00000
325 -0.1069 -0.00000
326 -0.0530 -0.00000
327 -0.0364 -0.00000
328 0.0118 -0.00000
329 0.0365 -0.00000
330 0.0595 -0.00000
331 0.0963 -0.00000
332 0.1364 -0.00000
333 0.1789 -0.00000
334 0.2120 -0.00000
335 0.2604 -0.00000
336 0.3365 -0.00000
337 0.3609 -0.00000
338 0.3697 -0.00000
339 0.4102 -0.00000
340 0.4331 -0.00000
341 0.4641 -0.00000
342 0.5020 -0.00000
343 0.5258 -0.00000
344 0.5374 -0.00000
345 0.5751 -0.00000
346 0.6021 -0.00000
347 0.6344 -0.00000
348 0.6789 -0.00000
349 0.7037 -0.00000
350 0.7427 -0.00000
351 0.7800 -0.00000
352 0.7891 -0.00000
353 0.8179 -0.00000
354 0.8715 -0.00000
355 0.9131 -0.00000
356 0.9579 -0.00000
357 0.9877 -0.00000
358 1.0305 -0.00000
359 1.0504 -0.00000
360 1.0744 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.9457 2.00000
2 -23.8160 2.00000
3 -23.6812 2.00000
4 -23.6391 2.00000
5 -23.5887 2.00000
6 -23.5455 2.00000
7 -23.4566 2.00000
8 -23.4023 2.00000
9 -23.3297 2.00000
10 -23.2845 2.00000
11 -23.1996 2.00000
12 -23.1428 2.00000
13 -22.9337 2.00000
14 -22.7919 2.00000
15 -22.7401 2.00000
16 -22.5833 2.00000
17 -22.5498 2.00000
18 -22.3023 2.00000
19 -22.2896 2.00000
20 -22.0958 2.00000
21 -21.9974 2.00000
22 -21.9137 2.00000
23 -21.8863 2.00000
24 -21.8438 2.00000
25 -21.7725 2.00000
26 -21.6989 2.00000
27 -21.6455 2.00000
28 -21.5625 2.00000
29 -21.5293 2.00000
30 -21.3842 2.00000
31 -21.2536 2.00000
32 -21.2092 2.00000
33 -21.1986 2.00000
34 -21.1372 2.00000
35 -21.0929 2.00000
36 -21.0058 2.00000
37 -20.7653 2.00000
38 -18.0004 2.00000
39 -15.3311 2.00000
40 -14.4174 2.00000
41 -13.6132 2.00000
42 -13.1886 2.00000
43 -13.0400 2.00000
44 -12.9166 2.00000
45 -12.8817 2.00000
46 -12.8073 2.00000
47 -12.5136 2.00000
48 -12.4105 2.00000
49 -12.3605 2.00000
50 -12.2968 2.00000
51 -12.0969 2.00000
52 -12.0494 2.00000
53 -11.9542 2.00000
54 -11.9117 2.00000
55 -11.8612 2.00000
56 -11.8272 2.00000
57 -11.7312 2.00000
58 -11.6942 2.00000
59 -11.6460 2.00000
60 -11.5941 2.00000
61 -11.5548 2.00000
62 -11.4792 2.00000
63 -11.4125 2.00000
64 -11.3931 2.00000
65 -11.3375 2.00000
66 -11.2613 2.00000
67 -11.2460 2.00000
68 -11.1922 2.00000
69 -11.0791 2.00000
70 -11.0081 2.00000
71 -10.9219 2.00000
72 -10.7380 2.00000
73 -10.6612 2.00000
74 -10.6486 2.00000
75 -10.5853 2.00000
76 -10.5400 2.00000
77 -10.4588 2.00000
78 -10.3749 2.00000
79 -10.3495 2.00000
80 -10.2966 2.00000
81 -10.2685 2.00000
82 -10.2300 2.00000
83 -10.1837 2.00000
84 -10.1591 2.00000
85 -10.0685 2.00000
86 -10.0186 2.00000
87 -10.0174 2.00000
88 -9.9403 2.00000
89 -9.8919 2.00000
90 -9.8436 2.00000
91 -9.8036 2.00000
92 -9.7478 2.00000
93 -9.7072 2.00000
94 -9.6628 2.00000
95 -9.6507 2.00000
96 -9.6182 2.00000
97 -9.5809 2.00000
98 -9.5663 2.00000
99 -9.4981 2.00000
100 -9.4358 2.00000
101 -9.4160 2.00000
102 -9.3945 2.00000
103 -9.3693 2.00000
104 -9.3294 2.00000
105 -9.3033 2.00000
106 -9.2547 2.00000
107 -9.2210 2.00000
108 -9.1919 2.00000
109 -9.1363 2.00000
110 -9.1182 2.00000
111 -9.0698 2.00000
112 -9.0276 2.00000
113 -8.9816 2.00000
114 -8.9479 2.00000
115 -8.8933 2.00000
116 -8.8782 2.00000
117 -8.8630 2.00000
118 -8.7887 2.00000
119 -8.7222 2.00000
120 -8.6670 2.00000
121 -8.6370 2.00000
122 -8.5823 2.00000
123 -8.5110 2.00000
124 -8.4956 2.00000
125 -8.4561 2.00000
126 -8.4202 2.00000
127 -8.4004 2.00000
128 -8.3606 2.00000
129 -8.3145 2.00000
130 -8.2699 2.00000
131 -8.2224 2.00000
132 -8.1663 2.00000
133 -8.1394 2.00000
134 -8.0794 2.00000
135 -8.0354 2.00000
136 -8.0143 2.00000
137 -7.9849 2.00000
138 -7.9540 2.00000
139 -7.8978 2.00000
140 -7.8777 2.00000
141 -7.8337 2.00000
142 -7.8105 2.00000
143 -7.7466 2.00000
144 -7.7172 2.00000
145 -7.6913 2.00000
146 -7.6591 2.00000
147 -7.6293 2.00000
148 -7.5901 2.00000
149 -7.5826 2.00000
150 -7.5231 2.00000
151 -7.4885 2.00000
152 -7.4498 2.00000
153 -7.4202 2.00000
154 -7.4150 2.00000
155 -7.3543 2.00000
156 -7.3324 2.00000
157 -7.3132 2.00000
158 -7.2854 2.00000
159 -7.2554 2.00000
160 -7.2350 2.00000
161 -7.1994 2.00000
162 -7.1601 2.00000
163 -7.1344 2.00000
164 -7.1175 2.00000
165 -7.0908 2.00000
166 -7.0817 2.00000
167 -7.0468 2.00000
168 -7.0048 2.00000
169 -6.9781 2.00000
170 -6.9536 2.00000
171 -6.9353 2.00000
172 -6.8964 2.00000
173 -6.8782 2.00000
174 -6.8409 2.00000
175 -6.8376 2.00000
176 -6.8244 2.00000
177 -6.8210 2.00000
178 -6.8165 2.00000
179 -6.7874 2.00000
180 -6.7783 2.00000
181 -6.7377 2.00000
182 -6.7267 2.00000
183 -6.6999 2.00000
184 -6.6623 2.00000
185 -6.6414 2.00000
186 -6.6070 2.00000
187 -6.5625 2.00000
188 -6.5382 2.00000
189 -6.4992 2.00000
190 -6.4511 2.00000
191 -6.3906 2.00000
192 -6.3567 2.00000
193 -6.3095 2.00000
194 -6.2224 2.00000
195 -6.1822 2.00000
196 -6.1321 2.00000
197 -6.0979 2.00000
198 -6.0462 2.00000
199 -6.0325 2.00000
200 -6.0149 2.00000
201 -5.9524 2.00000
202 -5.9180 2.00000
203 -5.8739 2.00000
204 -5.8183 2.00000
205 -5.7959 2.00000
206 -5.7619 2.00000
207 -5.7295 2.00000
208 -5.7022 2.00000
209 -5.6736 2.00000
210 -5.5684 2.00000
211 -5.4572 2.00000
212 -5.4015 2.00000
213 -5.3755 2.00000
214 -5.3497 2.00000
215 -5.2819 2.00000
216 -5.2485 2.00000
217 -5.2276 2.00000
218 -5.1921 2.00000
219 -5.1490 2.00000
220 -5.1300 2.00000
221 -5.1039 2.00000
222 -5.0979 2.00000
223 -5.0546 2.00000
224 -5.0011 2.00000
225 -4.9833 2.00000
226 -4.9614 2.00000
227 -4.9304 2.00000
228 -4.8259 2.00000
229 -4.7921 2.00000
230 -4.7679 2.00000
231 -4.7247 2.00000
232 -4.6667 2.00000
233 -4.6426 2.00000
234 -4.6135 2.00000
235 -4.5641 2.00000
236 -4.5504 2.00000
237 -4.5374 2.00000
238 -4.4980 2.00000
239 -4.4568 2.00000
240 -4.4312 2.00000
241 -4.3832 2.00000
242 -4.3400 2.00000
243 -4.2787 2.00000
244 -4.2192 2.00000
245 -4.1436 2.00000
246 -4.1118 2.00000
247 -4.0433 2.00000
248 -3.9781 2.00000
249 -3.9509 2.00000
250 -3.8688 2.00000
251 -3.7983 2.00000
252 -3.7552 2.00000
253 -3.7161 2.00000
254 -3.5859 2.00000
255 -3.5179 2.00000
256 -3.4851 2.00000
257 -3.4486 2.00000
258 -3.4249 2.00000
259 -3.3012 2.00000
260 -3.2675 2.00000
261 -3.2109 2.00000
262 -3.1968 2.00000
263 -3.1275 2.00000
264 -3.0979 2.00000
265 -3.0750 2.00000
266 -2.9924 2.00000
267 -2.9767 2.00000
268 -2.9300 2.00000
269 -2.8710 2.00000
270 -2.8217 2.00001
271 -2.7792 2.00002
272 -2.7463 2.00006
273 -2.7164 2.00014
274 -2.6824 2.00036
275 -2.6666 2.00054
276 -2.6476 2.00088
277 -2.5951 2.00297
278 -2.5827 2.00387
279 -2.5163 2.01358
280 -2.4907 2.02043
281 -2.3889 2.06260
282 -2.3698 2.06860
283 -2.3595 2.07043
284 -2.3198 2.06151
285 -2.3103 2.05410
286 -2.2792 2.00938
287 -2.2578 1.95647
288 -2.1477 1.34178
289 -2.1347 1.23731
290 -2.0823 0.79747
291 -2.0301 0.40346
292 -1.9546 0.04250
293 -1.8892 -0.06382
294 -1.8373 -0.06713
295 -1.7966 -0.05086
296 -1.7671 -0.03739
297 -1.7254 -0.02148
298 -1.6992 -0.01420
299 -1.6150 -0.00280
300 -1.5804 -0.00127
301 -1.5316 -0.00037
302 -1.4556 -0.00004
303 -1.4168 -0.00001
304 -1.3918 -0.00001
305 -1.3079 -0.00000
306 -1.2412 -0.00000
307 -1.1000 -0.00000
308 -1.0645 -0.00000
309 -0.9817 -0.00000
310 -0.9145 -0.00000
311 -0.8759 -0.00000
312 -0.8207 -0.00000
313 -0.7616 -0.00000
314 -0.7148 -0.00000
315 -0.6477 -0.00000
316 -0.6109 -0.00000
317 -0.6021 -0.00000
318 -0.4830 -0.00000
319 -0.3995 -0.00000
320 -0.3735 -0.00000
321 -0.2863 -0.00000
322 -0.2205 -0.00000
323 -0.1873 -0.00000
324 -0.1286 -0.00000
325 -0.0953 -0.00000
326 -0.0534 -0.00000
327 -0.0225 -0.00000
328 0.0024 -0.00000
329 0.0326 -0.00000
330 0.0530 -0.00000
331 0.0906 -0.00000
332 0.1295 -0.00000
333 0.1805 -0.00000
334 0.2099 -0.00000
335 0.2408 -0.00000
336 0.2955 -0.00000
337 0.3141 -0.00000
338 0.3326 -0.00000
339 0.4132 -0.00000
340 0.4174 -0.00000
341 0.4520 -0.00000
342 0.4797 -0.00000
343 0.5291 -0.00000
344 0.5681 -0.00000
345 0.5979 -0.00000
346 0.6284 -0.00000
347 0.6637 -0.00000
348 0.6864 -0.00000
349 0.7163 -0.00000
350 0.7927 -0.00000
351 0.8003 -0.00000
352 0.8237 -0.00000
353 0.8605 -0.00000
354 0.8861 -0.00000
355 0.9181 -0.00000
356 0.9331 -0.00000
357 0.9893 -0.00000
358 1.0172 -0.00000
359 1.0699 -0.00000
360 1.0995 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.486 27.194 0.002 0.019 0.001 0.003 0.036 0.002
27.194 37.955 0.002 0.026 0.002 0.004 0.050 0.003
0.002 0.002 4.329 0.000 -0.001 8.075 0.001 -0.002
0.019 0.026 0.000 4.327 -0.001 0.001 8.072 -0.002
0.001 0.002 -0.001 -0.001 4.324 -0.002 -0.002 8.066
0.003 0.004 8.075 0.001 -0.002 15.073 0.002 -0.004
0.036 0.050 0.001 8.072 -0.002 0.002 15.068 -0.004
0.002 0.003 -0.002 -0.002 8.066 -0.004 -0.004 15.057
total augmentation occupancy for first ion, spin component: 1
6.851 -3.165 -0.034 2.130 -0.903 0.004 -0.831 0.348
-3.165 1.789 0.064 -1.634 0.572 -0.006 0.568 -0.204
-0.034 0.064 2.261 0.116 -0.242 -0.591 -0.047 0.168
2.130 -1.634 0.116 4.339 -0.812 -0.050 -1.293 0.302
-0.903 0.572 -0.242 -0.812 3.327 0.171 0.307 -0.844
0.004 -0.006 -0.591 -0.050 0.171 0.172 0.020 -0.070
-0.831 0.568 -0.047 -1.293 0.307 0.020 0.412 -0.112
0.348 -0.204 0.168 0.302 -0.844 -0.070 -0.112 0.242
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186295.19566184556.90630************ 10.86910 60.55982 40.25122
Hartree190452.31500189274.40962************ -138.30032 60.83129 56.19095
E(xc) -2230.42241 -2228.79445 -2229.01286 -1.49756 -0.05074 -0.88390
Local ************************375035.15967 82.54899 -114.12731 -107.54277
n-local 2004.79677 1887.32470 1966.39072 43.68840 1.07245 7.61795
augment -163.58861 -149.83085 -175.40244 -5.97543 -0.31547 0.65202
Kinetic 7523.51084 7431.79359 7393.58007 14.99965 -1.13680 21.18000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.8970816 3.6292340 3.6998695 6.3328294 6.8332433 17.4654874
in kB 5.2864899 0.7408522 0.7552713 1.2927495 1.3949013 3.5653099
external PRESSURE = 2.2608711 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.164E+02 -.167E+02 0.193E+03 0.148E+02 0.170E+02 -.198E+03 0.245E+01 -.122E+01 0.520E+01 0.113E-04 -.374E-04 0.277E-04
-.679E+01 0.281E+02 0.169E+03 0.698E+01 -.251E+02 -.177E+03 -.135E+00 -.404E+01 0.968E+01 0.229E-04 0.527E-05 -.269E-04
-.467E+00 -.418E+01 0.410E+03 0.546E+00 0.424E+01 -.412E+03 -.372E-01 -.446E-01 0.139E+01 0.178E-04 0.163E-04 0.189E-05
0.232E+01 -.176E+01 0.412E+03 -.243E+01 0.200E+01 -.413E+03 0.237E-01 -.103E+00 0.115E+01 0.556E-05 -.321E-05 0.447E-05
0.345E+01 0.214E+01 0.298E+03 -.305E+01 -.197E+01 -.297E+03 -.104E+00 -.678E+00 -.886E+00 0.521E-05 -.228E-04 0.732E-05
0.902E+01 -.471E+01 0.170E+03 -.980E+01 0.486E+01 -.176E+03 0.343E+00 -.525E+00 0.523E+01 0.392E-04 0.887E-05 -.393E-04
0.861E+00 -.231E+01 0.519E+03 -.951E+00 0.246E+01 -.521E+03 0.130E+00 -.183E+00 0.240E+01 0.678E-05 0.865E-05 -.131E-04
0.624E+01 -.271E+02 0.193E+03 -.536E+01 0.287E+02 -.201E+03 -.108E+01 -.281E+01 0.775E+01 -.189E-04 -.104E-03 0.620E-04
-.579E+01 -.522E+01 0.426E+03 0.578E+01 0.506E+01 -.427E+03 0.152E+00 0.279E+00 0.122E+01 -.869E-05 0.400E-05 0.262E-04
0.958E+00 -.703E+01 0.417E+03 -.920E+00 0.693E+01 -.418E+03 -.651E-01 0.129E+00 0.120E+01 0.131E-04 0.137E-04 0.261E-04
-.497E+01 -.122E+02 0.291E+03 0.431E+01 0.119E+02 -.291E+03 0.685E+00 0.936E-01 -.954E-01 0.133E-04 0.164E-05 0.180E-04
0.550E+01 -.114E+02 0.186E+03 -.533E+01 0.104E+02 -.193E+03 -.917E+00 0.129E+01 0.543E+01 -.266E-04 0.620E-04 0.139E-04
-.186E+01 -.412E+01 0.525E+03 0.192E+01 0.375E+01 -.527E+03 -.174E-01 0.219E+00 0.212E+01 0.484E-05 0.454E-05 -.891E-05
0.165E+02 0.231E+01 0.242E+03 -.117E+02 -.295E+01 -.247E+03 -.791E+01 0.615E+00 0.188E+01 0.679E-04 0.315E-04 0.125E-03
0.116E+01 0.776E+01 0.426E+03 -.118E+01 -.777E+01 -.427E+03 -.496E-01 -.180E+00 0.900E+00 -.998E-05 0.135E-05 -.999E-06
-.573E+01 0.390E+01 0.423E+03 0.581E+01 -.389E+01 -.424E+03 -.452E-01 -.721E-01 0.145E+01 0.118E-04 0.247E-05 0.478E-05
-.182E+02 -.545E+01 0.316E+03 0.168E+02 0.501E+01 -.315E+03 0.162E+01 0.827E+00 -.524E+00 0.742E-05 0.146E-04 0.590E-04
-.280E+02 0.387E+01 0.207E+03 0.278E+02 -.627E+01 -.213E+03 -.550E+00 0.253E+01 0.673E+01 0.168E-04 0.522E-05 0.162E-04
-.196E+01 0.368E+01 0.529E+03 0.187E+01 -.402E+01 -.531E+03 0.641E-01 0.333E+00 0.240E+01 -.278E-05 -.195E-05 -.224E-04
0.142E+02 0.221E+02 0.200E+03 -.132E+02 -.224E+02 -.208E+03 -.833E+00 0.117E+01 0.101E+02 -.137E-05 0.122E-04 0.939E-04
0.274E+01 0.287E+01 0.412E+03 -.284E+01 -.291E+01 -.414E+03 -.173E-02 -.119E+00 0.145E+01 -.396E-05 -.212E-04 -.632E-05
-.137E+01 0.716E+01 0.415E+03 0.135E+01 -.699E+01 -.416E+03 0.569E-01 -.967E-01 0.109E+01 0.466E-05 -.191E-04 -.564E-05
-.166E+01 0.150E+02 0.312E+03 0.116E+01 -.151E+02 -.311E+03 0.628E+00 0.663E-01 -.144E+01 -.164E-05 -.528E-05 0.199E-04
0.633E+00 0.361E+01 0.521E+03 -.643E+00 -.352E+01 -.523E+03 0.511E-01 -.167E+00 0.250E+01 -.154E-06 -.183E-04 -.237E-04
-.231E+01 -.214E+01 0.412E+03 0.241E+01 0.198E+01 -.414E+03 0.226E-01 0.166E+00 0.131E+01 -.186E-05 -.936E-05 -.835E-05
-.303E+01 0.677E+00 0.296E+03 0.306E+01 -.774E+00 -.296E+03 -.180E+00 0.463E+00 0.997E-01 -.474E-05 -.241E-04 0.567E-05
0.385E+00 -.359E+00 0.408E+03 -.302E+00 0.355E+00 -.409E+03 -.702E-01 -.266E-01 0.105E+01 -.629E-05 -.131E-04 -.153E-04
-.127E+01 -.216E+02 0.176E+03 0.141E+01 0.196E+02 -.183E+03 -.187E+00 0.247E+01 0.598E+01 0.683E-05 0.215E-04 -.292E-04
-.112E+01 -.845E+00 0.518E+03 0.125E+01 0.555E+00 -.520E+03 -.111E+00 0.229E+00 0.231E+01 -.157E-05 -.601E-05 -.182E-04
0.268E+02 -.290E+02 0.162E+03 -.249E+02 0.293E+02 -.172E+03 -.193E+01 0.854E-01 0.108E+02 -.903E-04 0.175E-05 -.117E-04
0.166E+00 -.166E+01 0.520E+03 -.191E+00 0.173E+01 -.523E+03 -.815E-02 -.773E-01 0.267E+01 0.256E-05 -.711E-05 -.126E-04
0.407E+01 -.909E+01 0.422E+03 -.401E+01 0.904E+01 -.423E+03 -.149E-02 -.574E-01 0.135E+01 0.122E-05 0.195E-04 0.110E-04
0.823E+01 -.105E+02 0.298E+03 -.802E+01 0.107E+02 -.299E+03 -.372E+00 -.218E+00 0.454E+00 0.372E-05 0.109E-04 0.300E-04
-.354E+01 -.976E+01 0.417E+03 0.348E+01 0.963E+01 -.418E+03 0.410E-01 0.852E-01 0.122E+01 -.197E-04 0.156E-04 0.566E-05
-.678E+01 -.987E+01 0.298E+03 0.566E+01 0.950E+01 -.297E+03 0.106E+01 0.548E+00 -.598E+00 -.191E-04 0.760E-05 -.105E-04
0.194E+01 -.249E+02 0.209E+03 -.260E+01 0.233E+02 -.216E+03 -.227E+00 0.140E+01 0.828E+01 0.324E-04 -.289E-04 0.554E-04
0.371E-01 -.623E+01 0.525E+03 -.507E-01 0.595E+01 -.528E+03 0.283E-01 0.260E+00 0.264E+01 -.996E-05 0.187E-04 -.130E-04
0.110E+02 -.212E+01 0.220E+03 -.117E+02 0.348E+01 -.229E+03 0.786E+00 -.115E+01 0.947E+01 -.388E-04 -.332E-04 0.484E-04
0.233E+01 -.468E+01 0.524E+03 -.228E+01 0.481E+01 -.527E+03 -.859E-01 -.538E-01 0.257E+01 0.938E-05 0.201E-04 -.301E-05
0.297E+01 0.285E+01 0.420E+03 -.303E+01 -.289E+01 -.421E+03 0.955E-02 -.275E-01 0.133E+01 0.802E-06 -.621E-06 0.869E-05
0.929E+01 -.667E+00 0.310E+03 -.827E+01 0.126E+01 -.309E+03 -.104E+01 -.342E+00 -.578E+00 -.419E-05 0.229E-05 0.409E-04
0.353E+01 -.247E+00 0.431E+03 -.354E+01 0.586E+00 -.432E+03 -.200E-01 -.251E+00 0.131E+01 -.961E-05 0.628E-05 0.827E-05
0.462E+01 -.888E+01 0.321E+03 -.473E+01 0.890E+01 -.320E+03 0.326E+00 -.359E+00 -.131E+01 -.116E-05 0.108E-04 0.155E-04
0.508E+01 0.195E+02 0.195E+03 -.596E+01 -.178E+02 -.203E+03 -.371E-01 -.338E+01 0.687E+01 0.250E-04 -.231E-04 -.109E-04
0.266E+01 0.917E+00 0.528E+03 -.272E+01 -.905E+00 -.531E+03 0.847E-01 -.902E-01 0.240E+01 0.213E-05 0.245E-05 -.287E-05
0.690E+01 0.326E+02 0.205E+03 -.622E+01 -.295E+02 -.211E+03 -.109E+01 -.406E+01 0.502E+01 -.150E-04 -.473E-04 -.178E-05
-.101E+01 0.199E+01 0.525E+03 0.979E+00 -.192E+01 -.527E+03 -.335E-01 0.555E-01 0.259E+01 0.592E-05 -.284E-05 -.484E-05
-.308E+01 0.734E+01 0.413E+03 0.310E+01 -.741E+01 -.414E+03 -.415E-01 0.131E+00 0.140E+01 0.219E-05 -.114E-04 -.546E-05
-.703E+01 0.110E+02 0.302E+03 0.721E+01 -.110E+02 -.302E+03 -.282E+00 0.249E+00 0.485E+00 0.731E-05 0.410E-05 0.233E-04
0.399E+01 0.814E+01 0.416E+03 -.404E+01 -.813E+01 -.417E+03 -.510E-01 0.290E-01 0.123E+01 0.120E-06 0.188E-05 0.397E-06
0.464E+01 0.638E+01 0.304E+03 -.476E+01 -.643E+01 -.303E+03 0.277E+00 -.239E+00 -.247E+00 0.723E-05 0.105E-05 0.134E-04
-.521E+01 -.347E+01 0.158E+03 0.477E+01 0.279E+01 -.164E+03 0.862E-01 0.108E+01 0.670E+01 0.138E-04 0.639E-05 0.599E-04
0.196E+00 0.478E+01 0.521E+03 -.198E+00 -.495E+01 -.523E+03 0.566E-01 0.569E-01 0.248E+01 0.325E-05 -.873E-05 -.151E-04
0.202E+01 0.326E+02 0.177E+03 0.344E+00 -.309E+02 -.185E+03 -.181E+01 -.255E+01 0.707E+01 -.448E-04 -.260E-04 -.498E-04
-.183E+01 0.464E+01 0.521E+03 0.183E+01 -.467E+01 -.524E+03 -.594E-01 0.962E-01 0.262E+01 0.273E-05 -.197E-04 -.215E-04
-.632E+01 0.606E+01 0.287E+03 0.550E+01 -.650E+01 -.286E+03 0.899E+00 0.223E+00 -.667E+00 -.200E-05 -.174E-04 -.164E-04
0.108E+01 0.144E+01 0.518E+03 -.116E+01 -.120E+01 -.520E+03 0.406E-01 -.172E+00 0.252E+01 -.290E-05 -.170E-04 -.205E-04
0.410E+01 -.216E+01 0.295E+03 -.334E+01 0.261E+01 -.295E+03 -.783E+00 -.154E+00 -.794E-01 0.342E-05 0.900E-05 -.641E-05
-.153E+01 -.505E+01 0.520E+03 0.150E+01 0.488E+01 -.523E+03 -.345E-01 0.248E+00 0.259E+01 -.372E-05 0.231E-04 -.179E-04
-.913E+01 -.174E+02 0.314E+03 0.881E+01 0.171E+02 -.313E+03 0.282E-02 0.811E+00 -.262E+00 0.141E-05 -.444E-05 0.490E-04
-.990E+00 -.196E+01 0.530E+03 0.997E+00 0.221E+01 -.533E+03 -.140E-01 -.197E+00 0.281E+01 -.123E-04 0.627E-05 -.189E-04
0.919E+01 0.125E+02 0.327E+03 -.801E+01 -.123E+02 -.328E+03 -.108E+01 -.379E+00 0.471E+00 -.140E-04 0.532E-05 0.272E-04
0.223E+01 0.553E+01 0.526E+03 -.216E+01 -.517E+01 -.528E+03 -.855E-01 -.282E+00 0.227E+01 -.311E-05 -.194E-05 -.192E-04
0.128E+02 0.111E+02 0.294E+03 -.116E+02 -.106E+02 -.293E+03 -.121E+01 -.414E+00 0.237E-02 -.295E-06 -.107E-05 0.150E-04
-.158E+02 0.495E+02 -.390E+03 0.229E+02 -.711E+02 0.401E+03 -.735E+01 0.223E+02 -.111E+02 -.216E-04 -.196E-04 0.184E-04
0.472E+02 -.597E+02 -.334E+03 -.659E+02 0.687E+02 0.317E+03 0.184E+02 -.618E+01 0.169E+02 -.465E-04 -.200E-04 -.984E-04
-.730E+02 0.322E+02 -.329E+03 0.892E+02 -.369E+02 0.337E+03 -.156E+02 0.492E+01 -.692E+01 -.281E-04 0.146E-04 -.346E-04
0.371E+02 0.693E+02 -.259E+03 -.504E+02 -.724E+02 0.246E+03 0.130E+02 0.276E+01 0.125E+02 -.130E-04 0.473E-04 -.318E-04
-.783E+01 -.296E+00 -.447E+03 0.119E+02 0.120E+02 0.462E+03 -.482E+01 -.112E+02 -.153E+02 0.887E-04 0.481E-04 0.377E-05
-.262E+02 0.565E+02 -.325E+03 0.297E+02 -.744E+02 0.309E+03 -.569E+01 0.167E+02 0.163E+02 0.150E-04 -.539E-04 0.404E-04
0.193E+02 0.128E+02 -.395E+03 -.320E+02 -.191E+02 0.408E+03 0.122E+02 0.500E+01 -.131E+02 -.201E-04 0.112E-03 0.202E-04
-.446E+02 -.669E+02 -.287E+03 0.599E+02 0.879E+02 0.294E+03 -.151E+02 -.206E+02 -.663E+01 -.604E-04 -.666E-04 0.259E-04
-.370E+01 0.565E+02 -.212E+03 0.819E+01 -.738E+02 0.200E+03 -.491E+01 0.174E+02 0.992E+01 0.383E-04 -.737E-04 -.436E-04
-.166E+02 -.957E+02 -.351E+03 0.118E+02 0.102E+03 0.358E+03 0.487E+01 -.516E+01 -.720E+01 -.370E-04 -.124E-03 0.129E-05
-.517E+02 -.682E+02 -.302E+03 0.618E+02 0.798E+02 0.283E+03 -.829E+01 -.119E+02 0.187E+02 -.787E-04 -.420E-04 -.272E-04
-.245E+02 0.213E+02 -.263E+03 0.316E+02 -.167E+02 0.256E+03 -.658E+01 -.417E+01 0.547E+01 0.277E-04 0.211E-04 -.642E-05
0.481E+02 -.376E+02 -.243E+03 -.501E+02 0.346E+02 0.243E+03 0.200E+01 0.288E+01 -.125E+01 -.544E-05 0.114E-04 0.605E-04
-.578E+01 -.511E+02 -.306E+03 0.650E+01 0.505E+02 0.308E+03 -.139E+01 0.616E+00 -.230E+01 -.651E-04 -.243E-04 0.445E-04
-.560E+02 -.993E+02 -.328E+03 0.682E+02 0.111E+03 0.313E+03 -.110E+02 -.114E+02 0.151E+02 0.893E-05 -.414E-04 0.161E-04
-.392E+02 0.620E+02 -.221E+03 0.488E+02 -.776E+02 0.216E+03 -.938E+01 0.159E+02 0.280E+01 -.270E-04 -.485E-04 -.498E-04
0.556E+02 -.444E+01 -.356E+03 -.705E+02 0.778E+01 0.342E+03 0.144E+02 -.301E+01 0.144E+02 -.665E-04 -.118E-04 -.735E-04
-.188E+02 -.325E+02 -.292E+03 0.300E+02 0.453E+02 0.281E+03 -.111E+02 -.126E+02 0.101E+02 -.212E-04 -.494E-04 -.274E-04
-.715E+02 0.949E+02 -.295E+03 0.833E+02 -.108E+03 0.291E+03 -.105E+02 0.139E+02 0.391E+01 -.363E-04 -.884E-05 -.256E-04
0.531E+02 0.122E+02 -.210E+03 -.730E+02 -.697E+01 0.202E+03 0.202E+02 -.488E+01 0.707E+01 0.419E-04 0.422E-05 0.311E-04
-.571E+02 0.604E+02 -.276E+03 0.694E+02 -.627E+02 0.280E+03 -.125E+02 0.239E+01 -.508E+01 0.171E-04 0.428E-04 -.212E-04
0.489E+02 0.608E+02 -.954E+02 -.546E+02 -.762E+02 0.874E+02 0.556E+01 0.163E+02 0.762E+01 0.191E-04 0.104E-04 0.295E-04
-.191E+02 -.397E+01 -.168E+03 0.171E+02 -.675E+01 0.170E+03 0.200E+01 0.974E+01 -.111E+01 0.138E-04 0.161E-05 0.205E-04
-.118E+03 -.513E+02 -.177E+03 0.143E+03 0.661E+02 0.186E+03 -.250E+02 -.143E+02 -.559E+01 0.149E-04 0.913E-04 0.273E-04
0.902E+01 0.917E+02 -.293E+03 -.769E+01 -.107E+03 0.272E+03 -.349E+01 0.142E+02 0.205E+02 0.658E-04 -.704E-04 -.760E-04
0.954E+02 0.142E+02 -.364E+03 -.120E+03 -.119E+02 0.373E+03 0.256E+02 -.328E+01 -.940E+01 0.629E-04 0.120E-04 0.754E-05
0.668E+02 0.852E+02 -.251E+03 -.650E+02 -.106E+03 0.245E+03 -.130E+01 0.201E+02 0.473E+01 -.112E-04 -.125E-04 0.867E-05
0.567E+02 -.116E+03 -.221E+03 -.710E+02 0.126E+03 0.220E+03 0.141E+02 -.103E+02 0.322E+00 0.178E-04 0.389E-05 0.154E-04
-.345E+02 -.332E+02 -.239E+03 0.441E+02 0.457E+02 0.227E+03 -.919E+01 -.116E+02 0.123E+02 -.156E-04 -.927E-05 0.745E-04
0.437E+02 0.176E+02 -.449E+03 -.483E+02 -.300E+02 0.465E+03 0.329E+01 0.131E+02 -.161E+02 0.727E-04 0.341E-04 -.755E-04
0.336E+02 -.178E+02 -.326E+03 -.509E+02 0.210E+02 0.309E+03 0.163E+02 -.177E+01 0.157E+02 0.496E-04 -.198E-04 -.434E-05
-.429E+01 -.460E+02 -.334E+03 0.772E+01 0.556E+02 0.326E+03 -.272E+01 -.923E+01 0.761E+01 0.150E-04 0.340E-04 0.136E-04
-.218E+02 -.311E+02 -.237E+03 0.323E+02 0.384E+02 0.239E+03 -.983E+01 -.709E+01 -.341E+01 0.204E-04 -.198E-04 -.396E-04
0.891E+02 0.703E+02 -.320E+03 -.104E+03 -.704E+02 0.314E+03 0.137E+02 -.590E+00 0.691E+01 -.141E-04 0.437E-04 -.155E-05
0.179E+02 -.524E+02 -.335E+03 -.194E+02 0.689E+02 0.343E+03 0.700E+00 -.158E+02 -.720E+01 0.558E-05 -.373E-04 -.101E-04
-.139E+02 -.168E+02 -.183E+03 0.243E+02 0.262E+02 0.175E+03 -.106E+02 -.931E+01 0.591E+01 -.250E-04 0.304E-05 0.414E-05
-.991E+02 0.163E+03 -.703E+03 0.105E+03 -.188E+03 0.707E+03 -.627E+01 0.251E+02 -.276E+01 0.385E-04 0.997E-04 0.213E-03
-.125E+01 0.225E+02 -.389E+03 -.701E+00 -.196E+02 0.389E+03 0.246E+01 -.309E+01 -.137E+01 0.438E-04 0.453E-04 0.464E-05
-.249E+02 -.219E+02 -.395E+03 0.215E+02 0.161E+02 0.390E+03 0.556E+01 0.786E+01 0.681E+01 -.740E-04 -.255E-04 0.325E-04
-.564E+01 -.254E+02 -.417E+03 0.767E+01 0.220E+02 0.409E+03 -.271E+01 0.400E+01 0.970E+01 -.603E-04 -.803E-04 -.509E-04
-.312E+01 0.157E+02 -.406E+03 0.478E+01 -.123E+02 0.400E+03 -.150E+01 -.562E+01 0.722E+01 -.110E-04 0.553E-04 -.725E-05
0.134E+02 -.397E+02 -.396E+03 -.970E+01 0.382E+02 0.390E+03 -.485E+01 0.191E+01 0.610E+01 0.453E-05 -.518E-04 0.339E-04
0.931E+01 0.592E+00 -.364E+03 -.105E+02 0.272E+01 0.360E+03 0.113E+01 -.370E+01 0.511E+01 -.796E-05 -.889E-05 0.285E-04
0.102E+02 0.226E+02 -.382E+03 -.817E+01 -.213E+02 0.377E+03 -.224E+01 -.253E+01 0.430E+01 -.497E-04 0.385E-05 -.258E-04
0.160E+01 -.438E+00 -.388E+03 -.204E+01 -.141E+01 0.383E+03 0.535E+00 0.250E+01 0.713E+01 -.435E-04 -.211E-05 -.174E-04
0.341E+01 0.372E+02 -.391E+03 -.379E+01 -.376E+02 0.389E+03 -.507E+00 -.311E+00 0.120E+01 -.226E-04 0.985E-05 -.475E-05
-.170E+02 0.152E+02 -.318E+03 0.216E+02 -.179E+02 0.308E+03 -.520E+01 0.298E+01 0.108E+02 0.414E-04 0.616E-04 0.128E-04
-.346E+02 -.867E+02 -.260E+03 0.340E+02 0.787E+02 0.260E+03 0.264E+01 0.907E+01 -.926E+00 0.190E-04 0.279E-04 0.374E-04
-.184E+02 0.261E+01 -.335E+03 0.195E+02 -.140E+00 0.330E+03 -.122E+01 -.320E+01 0.540E+01 0.553E-04 -.316E-04 -.253E-04
-.722E+01 0.116E+02 -.385E+03 0.347E+01 -.182E+02 0.378E+03 0.622E+01 0.763E+01 0.755E+01 0.668E-05 -.466E-04 -.225E-04
0.230E+02 0.156E+02 -.246E+03 -.234E+02 -.130E+02 0.247E+03 0.262E+00 -.321E+01 -.390E+01 0.388E-04 0.219E-04 0.591E-04
0.260E+02 -.371E+02 -.418E+03 -.265E+02 0.363E+02 0.416E+03 0.490E+00 0.147E+01 0.386E+01 -.645E-05 -.283E-04 0.119E-04
0.132E+02 -.133E+02 -.304E+03 -.127E+02 0.149E+02 0.300E+03 -.303E+00 -.221E+01 0.465E+01 0.776E-05 0.534E-04 0.190E-04
-.526E+01 -.190E+01 -.409E+03 0.544E+01 0.605E+01 0.401E+03 0.925E-01 -.642E+01 0.822E+01 0.656E-04 0.124E-04 0.623E-05
-.328E+01 -.267E+01 -.382E+03 0.178E+01 -.764E+00 0.377E+03 0.199E+01 0.386E+01 0.694E+01 0.331E-05 -.335E-04 -.104E-04
0.170E+02 0.216E+02 -.368E+03 -.169E+02 -.198E+02 0.368E+03 -.164E+00 -.186E+01 -.128E+01 0.235E-05 0.149E-04 -.809E-05
0.823E+01 0.149E+02 -.426E+03 -.849E+01 -.148E+02 0.421E+03 0.242E+00 0.230E+00 0.515E+01 -.101E-04 0.161E-04 -.547E-04
0.156E+01 -.229E+01 -.354E+03 -.191E+01 0.764E+00 0.348E+03 -.232E+00 0.182E+01 0.691E+01 -.261E-04 -.466E-06 -.119E-04
0.468E+01 0.127E+02 -.398E+03 -.303E+01 -.158E+02 0.390E+03 -.132E+01 0.351E+01 0.946E+01 0.216E-04 -.402E-04 -.162E-04
-.206E+01 0.432E+01 -.356E+03 0.246E+01 -.365E+00 0.347E+03 -.583E-01 -.350E+01 0.933E+01 0.260E-04 0.230E-04 -.176E-04
-.131E+02 0.205E+00 -.341E+03 0.103E+02 0.352E+01 0.339E+03 0.461E+01 -.474E+01 0.196E+01 0.216E-05 -.162E-04 0.278E-04
-.436E+01 -.484E+00 -.260E+03 0.436E+01 0.468E+00 0.260E+03 -.288E-01 0.105E-01 -.133E+00 0.133E-03 0.164E-04 -.980E-04
0.130E+03 -.398E+02 -.582E+03 -.131E+03 0.399E+02 0.584E+03 0.349E+01 -.186E+01 0.612E+00 0.221E-04 0.267E-04 0.131E-04
0.731E+01 -.454E+02 -.523E+03 -.543E+01 0.476E+02 0.531E+03 0.151E+01 -.138E+01 -.546E+01 0.237E-05 0.624E-04 0.433E-04
-.986E+02 0.218E+01 -.629E+03 0.954E+02 0.695E+00 0.632E+03 -.828E+01 0.358E+01 -.184E+01 0.122E-03 0.232E-04 0.586E-04
0.435E+02 -.298E+02 -.663E+02 -.480E+02 0.328E+02 0.664E+02 0.457E+01 -.299E+01 -.128E+00 0.426E-05 0.156E-04 -.330E-04
0.990E+01 0.503E+02 -.766E+02 -.110E+02 -.553E+02 0.783E+02 0.111E+01 0.510E+01 -.168E+01 0.349E-04 -.129E-04 -.723E-06
-.211E+02 0.118E+01 -.296E+02 0.230E+02 -.131E+01 0.246E+02 -.196E+01 0.139E+00 0.508E+01 0.297E-04 0.622E-05 -.911E-04
0.400E+02 0.540E+02 -.153E+03 -.420E+02 -.581E+02 0.154E+03 0.131E+01 0.493E+01 -.112E+01 0.135E-04 -.150E-05 0.856E-06
0.544E+02 -.413E+02 -.123E+03 -.591E+02 0.451E+02 0.120E+03 0.417E+01 -.360E+01 0.238E+01 0.131E-04 0.256E-05 0.393E-05
0.825E+01 -.337E+02 -.183E+03 -.771E+01 0.352E+02 0.186E+03 -.152E+01 -.178E+01 -.412E+01 0.242E-04 0.643E-05 -.845E-05
-.113E+02 -.650E+02 -.118E+03 0.119E+02 0.677E+02 0.118E+03 -.568E+00 -.371E+01 0.473E+00 0.509E-05 -.478E-06 0.317E-04
0.295E+02 0.131E+02 -.116E+03 -.287E+02 -.137E+02 0.120E+03 -.639E+00 0.615E+00 -.240E+01 0.349E-05 0.877E-05 0.297E-04
-.368E+02 -.222E+02 -.878E+02 0.406E+02 0.244E+02 0.912E+02 -.374E+01 -.225E+01 -.335E+01 0.587E-04 0.894E-05 0.215E-04
-.153E+02 -.568E+02 -.159E+03 0.163E+02 0.594E+02 0.161E+03 0.677E+00 -.450E+01 -.135E+01 0.152E-04 0.241E-04 -.766E-06
0.245E+02 0.403E+02 -.171E+03 -.259E+02 -.423E+02 0.173E+03 0.379E+01 0.221E+01 -.164E+01 -.629E-05 -.552E-05 0.898E-06
-.656E+02 0.370E+02 -.130E+03 0.785E+02 -.460E+02 0.123E+03 -.626E+01 0.510E+01 0.398E+01 0.447E-04 -.925E-05 -.141E-05
-----------------------------------------------------------------------------------------------
0.353E+02 -.266E+02 -.377E+03 0.227E-12 0.711E-14 -.627E-11 -.354E+02 0.267E+02 0.377E+03 0.589E-03 -.116E-03 0.444E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.784628 -0.948495 -0.366789
-2.39143 18.28492 10.79530 0.048687 -1.025088 1.308105
8.90215 15.88120 8.06106 0.042732 0.014377 -0.008687
0.13751 17.08306 8.06106 -0.089841 0.140567 -0.105319
-0.53805 18.88584 9.42818 0.297557 -0.511202 -0.028493
-1.04031 14.67935 10.79530 -0.435304 -0.367218 -0.064087
-1.71587 16.48213 6.69394 0.041303 -0.037352 -0.066546
7.72433 13.47749 10.79530 -0.193568 -1.199207 0.106625
6.54652 11.07378 8.06106 0.144405 0.119848 -0.062343
10.25328 12.27563 8.06106 -0.026726 0.026258 -0.098483
9.57771 14.07842 9.42818 0.026729 -0.223041 0.424409
9.07546 9.87192 10.79530 -0.745633 0.256457 -1.209570
8.39990 11.67470 6.69394 0.039931 -0.151582 -0.007814
5.36870 8.67006 10.79530 -3.151173 -0.022925 -3.267537
4.19088 6.26635 8.06106 -0.075565 -0.197836 -0.150330
7.89764 7.46821 8.06106 0.027614 -0.063575 0.020051
7.22208 9.27099 9.42818 0.215624 0.383875 -0.249120
6.71982 5.06449 10.79530 -0.664354 0.128135 0.371657
6.04426 6.86728 6.69394 -0.030840 -0.008554 -0.017847
3.01306 3.86264 10.79530 0.195601 0.853363 2.210329
1.83524 1.45892 8.06106 -0.102302 -0.168367 0.065297
5.54200 2.66078 8.06106 0.039165 0.073520 -0.023882
4.86644 4.46357 9.42818 0.126279 -0.042170 -0.207341
3.68862 2.05985 6.69394 0.041328 -0.082734 -0.045367
3.84427 18.28492 8.06106 0.124359 0.009031 -0.019503
6.21756 0.85800 9.42818 -0.148088 0.364704 0.216828
10.59988 0.25707 8.06106 0.013298 -0.030384 -0.108651
6.37321 17.08306 10.79530 -0.051979 0.540217 -0.776478
5.69765 18.88584 6.69394 0.023414 -0.061292 -0.021509
2.66645 15.88120 10.79530 0.016847 0.387803 0.885374
1.99089 17.68399 6.69394 -0.031819 -0.010115 -0.098095
1.48863 13.47749 8.06106 0.057392 -0.102410 -0.003926
0.81307 15.28027 9.42818 -0.161354 -0.043780 0.259134
5.19539 14.67935 8.06106 -0.015323 -0.038975 -0.026359
4.51983 16.48213 9.42818 -0.055168 0.181874 -0.011044
4.01758 12.27563 10.79530 -0.887967 -0.210711 1.100420
3.34201 14.07842 6.69394 0.015538 -0.023044 -0.125963
0.31082 11.07378 10.79530 0.038862 0.202518 1.117453
-0.36475 12.87656 6.69394 -0.027241 0.075059 -0.089564
-0.86700 8.67006 8.06106 -0.048668 -0.072914 -0.020609
-1.54256 10.47285 9.42818 -0.025546 0.249633 0.129134
2.83976 9.87192 8.06106 -0.028396 0.087851 0.049761
2.16420 11.67470 9.42818 0.223172 -0.339989 -0.076202
1.66194 7.46821 10.79530 -0.912095 -1.672181 -1.379775
0.98638 9.27099 6.69394 0.031051 -0.078160 -0.048699
10.42658 6.26635 10.79530 -0.411367 -0.993466 -1.451991
9.75102 8.06914 6.69394 -0.065357 0.126313 -0.115469
9.24876 3.86264 8.06106 -0.012879 0.063703 -0.000267
8.57320 5.66542 9.42818 -0.107796 0.307945 0.545749
0.48412 5.06449 8.06106 -0.094399 0.039099 -0.086222
-0.19144 6.86728 9.42818 0.153431 -0.291348 0.409109
11.77770 2.66078 10.79530 -0.357138 0.399411 -0.026353
11.10214 4.46357 6.69394 0.055952 -0.112183 -0.066144
8.07094 1.45892 10.79530 0.563644 -0.868050 -0.748604
7.39538 3.26171 6.69394 -0.050312 0.058561 -0.116159
9.92432 2.05985 9.42818 0.077151 -0.220181 0.306293
-0.01814 0.85800 6.69394 -0.043574 0.061916 -0.119249
8.22659 17.68399 9.42818 -0.026463 0.299558 0.214808
7.04877 15.28027 6.69394 -0.072096 0.078118 -0.078631
5.87095 12.87656 9.42818 -0.313172 0.440687 0.122706
4.69314 10.47285 6.69394 -0.005815 0.046476 -0.122130
3.51532 8.06914 9.42818 0.102795 -0.192524 -0.238821
2.33750 5.66542 6.69394 -0.013855 0.083709 -0.016541
1.15968 3.26171 9.42818 0.013164 0.095466 0.316478
6.56166 16.37256 12.35944 -0.259256 0.679222 -0.316425
7.53830 18.85775 12.33034 -0.285581 2.791044 -0.094551
8.76580 2.03022 12.21690 0.521338 0.239282 0.238448
10.00960 4.62617 12.19399 -0.376176 -0.401884 -0.799041
11.58137 2.38306 12.51110 -0.746995 0.513168 -0.577381
8.21072 6.77106 12.38459 -2.200949 -1.207145 -0.466715
9.21972 9.41027 12.42814 -0.530505 -1.318586 0.052743
10.69291 7.13385 12.18772 0.277912 0.344262 0.141830
7.46108 11.82993 12.07184 -0.409839 0.109076 -1.933408
8.27551 14.11295 12.28528 0.056023 0.909291 0.129493
9.88214 11.97721 12.30534 1.809297 -0.287669 -0.183423
9.30008 16.96595 12.11956 0.550081 0.408340 -1.011704
3.07859 13.17422 12.04752 0.029565 -0.018814 -0.748116
3.77513 15.73716 12.14634 -0.678045 0.004124 -0.429883
5.49982 13.62219 12.30289 1.252995 -0.086173 0.198462
2.06017 18.18957 11.96018 0.262709 0.285770 -1.412292
6.38671 1.34305 12.32282 -0.511661 0.332537 0.267366
4.87898 18.41048 12.20206 0.010904 0.229054 -0.406279
4.24984 3.66034 12.17541 1.240859 0.426762 0.433183
5.68640 6.01128 12.07022 0.250875 0.313589 -0.927005
7.03713 4.04892 12.12515 -0.164866 0.077125 -0.645731
3.87585 8.56009 11.97227 -0.122650 0.863536 -0.344937
4.66091 11.12997 11.96892 -0.028141 -0.975873 -0.057132
6.43692 8.68829 11.94118 0.493542 0.465853 3.316064
0.08280 5.26915 12.32149 -2.157253 -1.430575 -0.574614
1.07272 7.75668 12.42488 0.719336 -0.996042 -0.447784
-0.56591 10.13895 12.13958 0.529027 -0.497740 -1.078457
0.30170 12.43293 12.02197 -0.151234 0.013893 -1.091731
1.74881 10.43715 12.21153 0.447184 0.893159 -0.106728
-1.29728 14.74720 12.49382 -1.342392 0.711661 -0.149199
-0.54384 17.31116 12.30868 -0.964469 1.439712 -1.012202
1.22506 15.22166 12.25439 0.719030 0.351416 0.240576
0.75668 0.29201 11.98019 0.641947 0.156966 -0.915550
2.03984 3.00681 12.24116 -0.862256 -0.702789 0.207672
3.54516 0.75906 12.17462 -0.799510 0.737088 0.892849
2.63024 5.55045 12.01720 -0.171313 0.049588 -1.240868
4.87570 8.22253 14.27660 -0.517025 0.387049 1.003262
9.83043 3.18612 13.31127 0.504001 -0.152811 -1.252634
9.30126 7.63542 13.23580 2.204315 2.016396 1.324136
8.59618 12.55313 13.20713 -0.672501 0.603383 1.162010
7.88589 17.49397 13.18855 0.166898 -2.250486 1.037050
4.16239 14.24050 13.12389 -1.147346 0.470740 0.478132
4.88624 16.86521 12.99111 -0.113953 -0.393841 1.055281
3.40636 19.01554 13.06739 -0.163940 -1.224314 -0.636328
7.28581 2.58595 13.08420 0.096381 0.652507 1.312367
5.56728 4.58801 13.20033 -0.887374 -0.735118 -0.439672
6.63962 7.22094 12.89114 -0.557402 0.313025 0.555695
4.61203 9.58063 13.21075 2.028495 1.065599 -0.972704
5.94006 12.05531 12.90155 -0.096382 -0.737488 0.493462
1.24795 6.01921 13.17953 2.473444 0.957346 0.567252
2.25162 8.95678 12.83157 -0.131608 -0.599548 -2.263831
0.47368 11.07685 13.32206 -0.020454 0.639965 1.154319
1.47292 13.56596 12.72649 0.210156 -0.569821 -0.046905
-0.09992 15.98587 13.22350 0.269680 -2.272716 0.300557
0.60284 18.37126 13.00824 0.492148 0.416591 1.279737
2.03374 1.41265 13.10649 -0.068883 -0.026316 -1.273993
2.92469 4.16401 13.31922 -0.014422 0.326625 0.352570
11.83741 0.68777 12.95536 -0.586678 0.295357 0.515574
11.08037 5.57692 13.14597 0.336273 0.430703 1.468871
10.45808 10.52023 12.97026 0.343017 0.453409 1.290170
9.19499 15.45623 12.99437 1.847366 -1.009625 0.015434
6.60177 9.21647 22.53069 -0.019159 -0.006222 -0.033398
2.67290 9.53075 16.00755 2.283613 -1.725954 1.941440
4.03950 9.30548 15.29032 3.389210 0.872642 2.524801
5.12791 8.96608 16.63078 -11.468675 6.456774 1.574796
5.68229 9.81760 22.55425 0.049501 -0.031512 -0.001842
6.37915 8.19431 22.86530 0.011795 0.043793 -0.014227
6.99660 9.18881 21.50531 -0.022207 0.001619 0.057376
2.36914 8.47442 16.24580 -0.650408 0.875779 -0.035076
1.93413 10.16242 15.54887 -0.519935 0.206193 -0.510194
3.05164 9.97594 17.00935 -0.983006 -0.333759 -1.169541
4.28408 10.39928 14.76890 0.023686 -1.054021 1.010912
2.82073 8.83303 14.17047 0.163955 0.010866 0.819622
7.34838 9.66531 23.19805 -0.011920 -0.008767 -0.010929
5.01592 10.06077 16.99242 1.618521 -1.869747 0.283340
4.20907 8.39992 17.06165 2.362146 0.206471 0.396941
5.80558 8.45378 16.24250 6.630668 -3.907990 -2.668565
-----------------------------------------------------------------------------------
total drift: -0.124523 0.044486 0.061637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -761.9075856511 eV
energy without entropy= -761.9474810548 energy(sigma->0) = -761.92088412
d Force = 0.3870566E+01[-0.392E+01, 0.117E+02] d Energy = 0.3292489E+01 0.578E+00
d Force = 0.5420321E+02[ 0.451E+02, 0.633E+02] d Ewald = 0.5236927E+02 0.183E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -3.292489 1 .order -3.870566 -11.661854 3.920722
(g-gl).g = 0.123E+02 g.g = 0.131E+02 gl.gl = 0.191E+02
g(Force) = 0.131E+02 g(Stress)= 0.000E+00 ortho =-0.215E-01
gamma = 0.64599
trial = 0.89231
opt step = 0.62623 (harmonic = 0.66780) maximal distance =0.21728888
next E = -762.507474 (d E = -3.89238)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.8821318E-01 (-0.1962372E+02)
number of electron 577.9999874 magnetization
augmentation part 8.4675843 magnetization
free energy = -0.761995794798E+03 energy without entropy= -0.762035925109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.5502256E+00 (-0.6337135E+00)
number of electron 577.9999874 magnetization
augmentation part 8.4567331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
0.7772
free energy = -0.762546020404E+03 energy without entropy= -0.762583013862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.4482475E-01 (-0.1119530E-01)
number of electron 577.9999874 magnetization
augmentation part 8.4569044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
1.2354 1.3552
free energy = -0.762501195655E+03 energy without entropy= -0.762540927810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.1397920E-02 (-0.1928973E-01)
number of electron 577.9999875 magnetization
augmentation part 8.4269613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
1.7346 1.0875 0.4864
free energy = -0.762502593575E+03 energy without entropy= -0.762535278046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1496572E-01 (-0.1053412E-01)
number of electron 577.9999875 magnetization
augmentation part 8.4231020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
1.8682 0.9807 0.6186 0.3289
free energy = -0.762487627851E+03 energy without entropy= -0.762528955778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) : 0.3027866E-02 (-0.1315139E-02)
number of electron 577.9999875 magnetization
augmentation part 8.4189953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
2.0571 1.0255 1.0255 0.9212 0.3167
free energy = -0.762484599985E+03 energy without entropy= -0.762522499285E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.1404913E-03 (-0.1468610E-02)
number of electron 577.9999874 magnetization
augmentation part 8.4336428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
2.1684 1.0184 1.0184 0.7631 0.7631 0.3236
free energy = -0.762484459494E+03 energy without entropy= -0.762522068755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.7377175E-04 (-0.3071346E-03)
number of electron 577.9999874 magnetization
augmentation part 8.4330948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
2.2666 1.0783 1.0783 0.8950 0.8950 0.3204 0.4766
free energy = -0.762484385722E+03 energy without entropy= -0.762521955725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1291962E-03 (-0.5311706E-04)
number of electron 577.9999874 magnetization
augmentation part 8.4322790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.3585 1.0389 1.0389 1.1778 1.1778 0.7690 0.3205 0.4500
free energy = -0.762484256526E+03 energy without entropy= -0.762522236009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.2694679E-04 (-0.6494379E-04)
number of electron 577.9999874 magnetization
augmentation part 8.4319067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
2.3620 1.2610 1.2610 0.9258 0.9258 0.8129 0.8129 0.3207 0.4358
free energy = -0.762484283473E+03 energy without entropy= -0.762522176036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.2323110E-04 (-0.1867227E-04)
number of electron 577.9999874 magnetization
augmentation part 8.4308659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
2.4848 1.4429 1.3032 0.9070 0.9070 0.8265 0.8265 0.7562 0.3206 0.4380
free energy = -0.762484306704E+03 energy without entropy= -0.762522252249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 3416
total energy-change (2. order) :-0.1317978E-05 (-0.4858620E-05)
number of electron 577.9999874 magnetization
augmentation part 8.4308659 magnetization
free energy = -0.762484308022E+03 energy without entropy= -0.762522230632E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6685 2 -92.8026 3 -91.1336 4 -91.0360 5 -91.2158
6 -92.7401 7 -91.2719 8 -92.9008 9 -91.0821 10 -91.0756
11 -91.3467 12 -92.8109 13 -91.3257 14 -92.9441 15 -91.0487
16 -91.1039 17 -91.3679 18 -92.7065 19 -91.2905 20 -92.8275
21 -91.1087 22 -91.0156 23 -91.1356 24 -91.2946 25 -91.0874
26 -91.4181 27 -91.0453 28 -92.8678 29 -91.2903 30 -93.0990
31 -91.2430 32 -91.0902 33 -91.5415 34 -91.0472 35 -91.3308
36 -92.6608 37 -91.2483 38 -92.8360 39 -91.2647 40 -91.1262
41 -91.3328 42 -91.0446 43 -91.1474 44 -92.9285 45 -91.3087
46 -92.7659 47 -91.2946 48 -91.1236 49 -91.4032 50 -91.0726
51 -91.2907 52 -92.8042 53 -91.2858 54 -92.8712 55 -91.2781
56 -91.2913 57 -91.2623 58 -91.4160 59 -91.2983 60 -91.3562
61 -91.2464 62 -91.5140 63 -91.2859 64 -91.4177 65 -79.4825
66 -77.8127 67 -79.1376 68 -78.0369 69 -79.3644 70 -77.6919
71 -79.6355 72 -79.0523 73 -78.2263 74 -79.3567 75 -77.5832
76 -78.2727 77 -78.8081 78 -79.0590 79 -77.6591 80 -78.7237
81 -78.2034 82 -77.8884 83 -77.9585 84 -78.8869 85 -79.0507
86 -78.6618 87 -79.0498 88 -79.2408 89 -77.3314 90 -79.7499
91 -78.4083 92 -78.6569 93 -78.2703 94 -79.1286 95 -77.6134
96 -78.3366 97 -79.0717 98 -78.1405 99 -79.0234 100 -77.9909
101 -78.3538 102 -83.1696 103 -82.6679 104 -82.5377 105 -82.6504
106 -82.6011 107 -82.9702 108 -82.6277 109 -82.8400 110 -82.9014
111 -83.1739 112 -83.6396 113 -82.2803 114 -82.5344 115 -82.5297
116 -82.6044 117 -82.9721 118 -82.6511 119 -82.6343 120 -83.0774
121 -82.6374 122 -82.8768 123 -82.4657 124 -82.6970 125 -83.2339
126 -55.5246 127 -57.4821 128 -59.4829 129 -56.9181 130 -39.0373
131 -39.0254 132 -39.0539 133 -40.5846 134 -40.6816 135 -40.3458
136 -41.3417 137 -39.8277 138 -39.0217 139 -40.2869 140 -40.1875
141 -41.2269
E-fermi : -2.1123 XC(G=0): -3.2071 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8524 2.00000
2 -23.7263 2.00000
3 -23.6265 2.00000
4 -23.6009 2.00000
5 -23.5334 2.00000
6 -23.4297 2.00000
7 -23.4039 2.00000
8 -23.3242 2.00000
9 -23.2434 2.00000
10 -23.2311 2.00000
11 -23.1244 2.00000
12 -23.0714 2.00000
13 -22.8694 2.00000
14 -22.7860 2.00000
15 -22.7126 2.00000
16 -22.4860 2.00000
17 -22.4786 2.00000
18 -22.2294 2.00000
19 -22.2054 2.00000
20 -22.0257 2.00000
21 -21.9224 2.00000
22 -21.8896 2.00000
23 -21.8585 2.00000
24 -21.8035 2.00000
25 -21.7228 2.00000
26 -21.6345 2.00000
27 -21.5800 2.00000
28 -21.4820 2.00000
29 -21.3616 2.00000
30 -21.3041 2.00000
31 -21.2065 2.00000
32 -21.1563 2.00000
33 -21.1456 2.00000
34 -21.1058 2.00000
35 -21.0789 2.00000
36 -20.9830 2.00000
37 -20.7160 2.00000
38 -18.3186 2.00000
39 -15.3756 2.00000
40 -14.4223 2.00000
41 -13.5818 2.00000
42 -13.2793 2.00000
43 -13.0138 2.00000
44 -12.9941 2.00000
45 -12.5679 2.00000
46 -12.5602 2.00000
47 -12.4756 2.00000
48 -12.4354 2.00000
49 -12.3544 2.00000
50 -12.3330 2.00000
51 -12.1887 2.00000
52 -12.1619 2.00000
53 -12.1405 2.00000
54 -12.0606 2.00000
55 -11.8383 2.00000
56 -11.7752 2.00000
57 -11.6999 2.00000
58 -11.6912 2.00000
59 -11.5615 2.00000
60 -11.5506 2.00000
61 -11.4798 2.00000
62 -11.4343 2.00000
63 -11.3569 2.00000
64 -11.3377 2.00000
65 -11.2124 2.00000
66 -11.1979 2.00000
67 -11.1496 2.00000
68 -11.1205 2.00000
69 -11.0132 2.00000
70 -10.9977 2.00000
71 -10.9746 2.00000
72 -10.9549 2.00000
73 -10.8575 2.00000
74 -10.5340 2.00000
75 -10.5145 2.00000
76 -10.4347 2.00000
77 -10.3768 2.00000
78 -10.3623 2.00000
79 -10.3395 2.00000
80 -10.2692 2.00000
81 -10.1676 2.00000
82 -10.1599 2.00000
83 -10.1375 2.00000
84 -10.1004 2.00000
85 -10.0280 2.00000
86 -9.9938 2.00000
87 -9.9680 2.00000
88 -9.8941 2.00000
89 -9.8156 2.00000
90 -9.7857 2.00000
91 -9.7164 2.00000
92 -9.6860 2.00000
93 -9.6525 2.00000
94 -9.6457 2.00000
95 -9.6059 2.00000
96 -9.5861 2.00000
97 -9.5643 2.00000
98 -9.5195 2.00000
99 -9.5102 2.00000
100 -9.4481 2.00000
101 -9.4166 2.00000
102 -9.3649 2.00000
103 -9.3466 2.00000
104 -9.3302 2.00000
105 -9.2984 2.00000
106 -9.2226 2.00000
107 -9.1571 2.00000
108 -9.1226 2.00000
109 -9.0821 2.00000
110 -9.0267 2.00000
111 -8.9972 2.00000
112 -8.9554 2.00000
113 -8.9471 2.00000
114 -8.9195 2.00000
115 -8.8890 2.00000
116 -8.7864 2.00000
117 -8.7765 2.00000
118 -8.7545 2.00000
119 -8.7058 2.00000
120 -8.6402 2.00000
121 -8.6196 2.00000
122 -8.5764 2.00000
123 -8.5307 2.00000
124 -8.4853 2.00000
125 -8.4802 2.00000
126 -8.4228 2.00000
127 -8.3788 2.00000
128 -8.3296 2.00000
129 -8.2745 2.00000
130 -8.2525 2.00000
131 -8.1817 2.00000
132 -8.1518 2.00000
133 -8.1255 2.00000
134 -8.0692 2.00000
135 -8.0171 2.00000
136 -7.9838 2.00000
137 -7.9728 2.00000
138 -7.9533 2.00000
139 -7.8746 2.00000
140 -7.8686 2.00000
141 -7.8248 2.00000
142 -7.7995 2.00000
143 -7.7798 2.00000
144 -7.7598 2.00000
145 -7.6889 2.00000
146 -7.6426 2.00000
147 -7.6370 2.00000
148 -7.6100 2.00000
149 -7.5573 2.00000
150 -7.5343 2.00000
151 -7.4731 2.00000
152 -7.4646 2.00000
153 -7.4287 2.00000
154 -7.4098 2.00000
155 -7.3615 2.00000
156 -7.3025 2.00000
157 -7.2828 2.00000
158 -7.2597 2.00000
159 -7.2503 2.00000
160 -7.1949 2.00000
161 -7.1627 2.00000
162 -7.1550 2.00000
163 -7.0833 2.00000
164 -7.0710 2.00000
165 -7.0400 2.00000
166 -7.0348 2.00000
167 -6.9999 2.00000
168 -6.9752 2.00000
169 -6.9441 2.00000
170 -6.9087 2.00000
171 -6.9024 2.00000
172 -6.8732 2.00000
173 -6.8553 2.00000
174 -6.8450 2.00000
175 -6.8307 2.00000
176 -6.8246 2.00000
177 -6.8144 2.00000
178 -6.7987 2.00000
179 -6.7409 2.00000
180 -6.7102 2.00000
181 -6.6841 2.00000
182 -6.6556 2.00000
183 -6.6068 2.00000
184 -6.5723 2.00000
185 -6.5170 2.00000
186 -6.4944 2.00000
187 -6.4136 2.00000
188 -6.3858 2.00000
189 -6.3472 2.00000
190 -6.3080 2.00000
191 -6.2820 2.00000
192 -6.2398 2.00000
193 -6.2121 2.00000
194 -6.1564 2.00000
195 -6.1337 2.00000
196 -6.0889 2.00000
197 -6.0697 2.00000
198 -6.0428 2.00000
199 -6.0215 2.00000
200 -5.9731 2.00000
201 -5.9607 2.00000
202 -5.9114 2.00000
203 -5.8618 2.00000
204 -5.8335 2.00000
205 -5.8080 2.00000
206 -5.7953 2.00000
207 -5.7514 2.00000
208 -5.7064 2.00000
209 -5.6542 2.00000
210 -5.5828 2.00000
211 -5.5400 2.00000
212 -5.4353 2.00000
213 -5.4286 2.00000
214 -5.3595 2.00000
215 -5.3551 2.00000
216 -5.3471 2.00000
217 -5.2972 2.00000
218 -5.2255 2.00000
219 -5.2044 2.00000
220 -5.1737 2.00000
221 -5.1114 2.00000
222 -5.0287 2.00000
223 -4.9899 2.00000
224 -4.9110 2.00000
225 -4.8967 2.00000
226 -4.8643 2.00000
227 -4.8462 2.00000
228 -4.7696 2.00000
229 -4.7314 2.00000
230 -4.6907 2.00000
231 -4.6546 2.00000
232 -4.5994 2.00000
233 -4.5507 2.00000
234 -4.5135 2.00000
235 -4.4736 2.00000
236 -4.4636 2.00000
237 -4.4514 2.00000
238 -4.4288 2.00000
239 -4.4133 2.00000
240 -4.3701 2.00000
241 -4.3523 2.00000
242 -4.3284 2.00000
243 -4.2616 2.00000
244 -4.2063 2.00000
245 -4.1607 2.00000
246 -4.1517 2.00000
247 -4.1110 2.00000
248 -4.0521 2.00000
249 -4.0267 2.00000
250 -4.0015 2.00000
251 -3.8921 2.00000
252 -3.8794 2.00000
253 -3.7658 2.00000
254 -3.7607 2.00000
255 -3.7367 2.00000
256 -3.6531 2.00000
257 -3.5388 2.00000
258 -3.3597 2.00000
259 -3.3050 2.00000
260 -3.2191 2.00000
261 -3.1565 2.00000
262 -3.1321 2.00000
263 -3.0983 2.00000
264 -3.0536 2.00000
265 -3.0250 2.00000
266 -2.9575 2.00000
267 -2.9336 2.00000
268 -2.9234 2.00000
269 -2.8855 2.00000
270 -2.8546 2.00000
271 -2.8098 2.00001
272 -2.7271 2.00012
273 -2.6868 2.00037
274 -2.6671 2.00062
275 -2.6632 2.00069
276 -2.6225 2.00184
277 -2.5852 2.00415
278 -2.5513 2.00809
279 -2.5331 2.01125
280 -2.4872 2.02345
281 -2.4702 2.02966
282 -2.4470 2.03941
283 -2.4061 2.05798
284 -2.3853 2.06592
285 -2.3737 2.06905
286 -2.3182 2.05585
287 -2.1525 1.33330
288 -2.1140 1.01506
289 -2.1012 0.90635
290 -2.0810 0.73900
291 -2.0262 0.34136
292 -1.9811 0.11314
293 -1.9427 -0.00245
294 -1.8680 -0.07091
295 -1.8195 -0.05847
296 -1.7573 -0.03085
297 -1.6735 -0.00813
298 -1.6096 -0.00218
299 -1.5834 -0.00119
300 -1.5207 -0.00024
301 -1.4968 -0.00012
302 -1.3942 -0.00000
303 -1.3534 -0.00000
304 -1.3156 -0.00000
305 -1.2647 -0.00000
306 -1.1982 -0.00000
307 -1.1846 -0.00000
308 -1.1655 -0.00000
309 -1.1141 -0.00000
310 -0.9634 -0.00000
311 -0.8694 -0.00000
312 -0.8551 -0.00000
313 -0.7992 -0.00000
314 -0.7129 -0.00000
315 -0.6680 -0.00000
316 -0.5573 -0.00000
317 -0.5417 -0.00000
318 -0.5049 -0.00000
319 -0.4766 -0.00000
320 -0.4316 -0.00000
321 -0.3544 -0.00000
322 -0.3338 -0.00000
323 -0.2327 -0.00000
324 -0.1653 -0.00000
325 -0.1406 -0.00000
326 -0.1179 -0.00000
327 -0.0550 -0.00000
328 -0.0145 -0.00000
329 0.0041 -0.00000
330 0.0279 -0.00000
331 0.0523 -0.00000
332 0.0824 -0.00000
333 0.0993 -0.00000
334 0.1506 -0.00000
335 0.2137 -0.00000
336 0.2422 -0.00000
337 0.2800 -0.00000
338 0.2898 -0.00000
339 0.3212 -0.00000
340 0.3961 -0.00000
341 0.4456 -0.00000
342 0.4747 -0.00000
343 0.4933 -0.00000
344 0.5230 -0.00000
345 0.5712 -0.00000
346 0.6043 -0.00000
347 0.6459 -0.00000
348 0.6673 -0.00000
349 0.7518 -0.00000
350 0.7742 -0.00000
351 0.8038 -0.00000
352 0.8444 -0.00000
353 0.8717 -0.00000
354 0.8816 -0.00000
355 0.9100 -0.00000
356 0.9676 -0.00000
357 0.9879 -0.00000
358 1.0610 -0.00000
359 1.0895 -0.00000
360 1.1204 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.8361 2.00000
2 -23.7571 2.00000
3 -23.6171 2.00000
4 -23.5957 2.00000
5 -23.5212 2.00000
6 -23.4367 2.00000
7 -23.4178 2.00000
8 -23.3271 2.00000
9 -23.2506 2.00000
10 -23.2287 2.00000
11 -23.1002 2.00000
12 -23.0761 2.00000
13 -22.8585 2.00000
14 -22.7853 2.00000
15 -22.7241 2.00000
16 -22.4885 2.00000
17 -22.4782 2.00000
18 -22.2288 2.00000
19 -22.2075 2.00000
20 -22.0248 2.00000
21 -21.9196 2.00000
22 -21.8904 2.00000
23 -21.8648 2.00000
24 -21.8025 2.00000
25 -21.7200 2.00000
26 -21.6332 2.00000
27 -21.5829 2.00000
28 -21.4833 2.00000
29 -21.3599 2.00000
30 -21.3062 2.00000
31 -21.2049 2.00000
32 -21.1619 2.00000
33 -21.1446 2.00000
34 -21.1020 2.00000
35 -21.0724 2.00000
36 -20.9860 2.00000
37 -20.7164 2.00000
38 -18.3186 2.00000
39 -15.3756 2.00000
40 -14.4223 2.00000
41 -13.5818 2.00000
42 -13.1946 2.00000
43 -12.9845 2.00000
44 -12.9435 2.00000
45 -12.8638 2.00000
46 -12.7874 2.00000
47 -12.5685 2.00000
48 -12.4135 2.00000
49 -12.3212 2.00000
50 -12.1670 2.00000
51 -12.0699 2.00000
52 -12.0485 2.00000
53 -11.9302 2.00000
54 -11.8775 2.00000
55 -11.8175 2.00000
56 -11.7803 2.00000
57 -11.7243 2.00000
58 -11.6624 2.00000
59 -11.6520 2.00000
60 -11.5955 2.00000
61 -11.5387 2.00000
62 -11.4457 2.00000
63 -11.4170 2.00000
64 -11.3869 2.00000
65 -11.2792 2.00000
66 -11.2481 2.00000
67 -11.2267 2.00000
68 -11.1620 2.00000
69 -11.1118 2.00000
70 -11.0017 2.00000
71 -10.9125 2.00000
72 -10.8470 2.00000
73 -10.6877 2.00000
74 -10.5453 2.00000
75 -10.5002 2.00000
76 -10.4433 2.00000
77 -10.4148 2.00000
78 -10.3385 2.00000
79 -10.3207 2.00000
80 -10.2663 2.00000
81 -10.2289 2.00000
82 -10.1873 2.00000
83 -10.1442 2.00000
84 -10.0948 2.00000
85 -10.0307 2.00000
86 -10.0000 2.00000
87 -9.9409 2.00000
88 -9.9279 2.00000
89 -9.8728 2.00000
90 -9.8345 2.00000
91 -9.7881 2.00000
92 -9.7426 2.00000
93 -9.6940 2.00000
94 -9.6731 2.00000
95 -9.6392 2.00000
96 -9.5943 2.00000
97 -9.5618 2.00000
98 -9.5275 2.00000
99 -9.4623 2.00000
100 -9.4242 2.00000
101 -9.4019 2.00000
102 -9.3784 2.00000
103 -9.3136 2.00000
104 -9.2941 2.00000
105 -9.2722 2.00000
106 -9.2403 2.00000
107 -9.1811 2.00000
108 -9.1580 2.00000
109 -9.1003 2.00000
110 -9.0607 2.00000
111 -9.0252 2.00000
112 -8.9991 2.00000
113 -8.9346 2.00000
114 -8.8836 2.00000
115 -8.8640 2.00000
116 -8.8226 2.00000
117 -8.7784 2.00000
118 -8.7238 2.00000
119 -8.6718 2.00000
120 -8.6254 2.00000
121 -8.5790 2.00000
122 -8.5208 2.00000
123 -8.4858 2.00000
124 -8.4584 2.00000
125 -8.3991 2.00000
126 -8.3868 2.00000
127 -8.3379 2.00000
128 -8.2872 2.00000
129 -8.2476 2.00000
130 -8.2000 2.00000
131 -8.1715 2.00000
132 -8.1479 2.00000
133 -8.1167 2.00000
134 -8.0380 2.00000
135 -8.0062 2.00000
136 -7.9766 2.00000
137 -7.9264 2.00000
138 -7.9068 2.00000
139 -7.8804 2.00000
140 -7.8593 2.00000
141 -7.8055 2.00000
142 -7.7847 2.00000
143 -7.7401 2.00000
144 -7.6962 2.00000
145 -7.6771 2.00000
146 -7.6542 2.00000
147 -7.6369 2.00000
148 -7.5531 2.00000
149 -7.5348 2.00000
150 -7.5284 2.00000
151 -7.5007 2.00000
152 -7.4686 2.00000
153 -7.4415 2.00000
154 -7.3949 2.00000
155 -7.3335 2.00000
156 -7.3277 2.00000
157 -7.2985 2.00000
158 -7.2585 2.00000
159 -7.2323 2.00000
160 -7.1950 2.00000
161 -7.1668 2.00000
162 -7.1308 2.00000
163 -7.1010 2.00000
164 -7.0905 2.00000
165 -7.0719 2.00000
166 -7.0409 2.00000
167 -7.0178 2.00000
168 -6.9845 2.00000
169 -6.9622 2.00000
170 -6.9268 2.00000
171 -6.9181 2.00000
172 -6.8751 2.00000
173 -6.8450 2.00000
174 -6.8361 2.00000
175 -6.8307 2.00000
176 -6.8245 2.00000
177 -6.8230 2.00000
178 -6.7727 2.00000
179 -6.7576 2.00000
180 -6.7332 2.00000
181 -6.7113 2.00000
182 -6.6730 2.00000
183 -6.6457 2.00000
184 -6.6263 2.00000
185 -6.6028 2.00000
186 -6.5575 2.00000
187 -6.5467 2.00000
188 -6.5226 2.00000
189 -6.4656 2.00000
190 -6.4308 2.00000
191 -6.3539 2.00000
192 -6.2939 2.00000
193 -6.2812 2.00000
194 -6.2218 2.00000
195 -6.1851 2.00000
196 -6.1576 2.00000
197 -6.1235 2.00000
198 -6.0634 2.00000
199 -6.0295 2.00000
200 -5.9586 2.00000
201 -5.9068 2.00000
202 -5.8541 2.00000
203 -5.7856 2.00000
204 -5.7587 2.00000
205 -5.7247 2.00000
206 -5.6707 2.00000
207 -5.6538 2.00000
208 -5.6116 2.00000
209 -5.5675 2.00000
210 -5.5378 2.00000
211 -5.4912 2.00000
212 -5.3961 2.00000
213 -5.3533 2.00000
214 -5.3246 2.00000
215 -5.3077 2.00000
216 -5.2567 2.00000
217 -5.2238 2.00000
218 -5.1932 2.00000
219 -5.1529 2.00000
220 -5.1125 2.00000
221 -5.0895 2.00000
222 -5.0661 2.00000
223 -5.0452 2.00000
224 -5.0161 2.00000
225 -4.9856 2.00000
226 -4.9638 2.00000
227 -4.9385 2.00000
228 -4.8953 2.00000
229 -4.7887 2.00000
230 -4.7596 2.00000
231 -4.7401 2.00000
232 -4.7270 2.00000
233 -4.6721 2.00000
234 -4.6357 2.00000
235 -4.6094 2.00000
236 -4.5669 2.00000
237 -4.5215 2.00000
238 -4.4790 2.00000
239 -4.4601 2.00000
240 -4.3832 2.00000
241 -4.3551 2.00000
242 -4.2388 2.00000
243 -4.1677 2.00000
244 -4.1219 2.00000
245 -4.0845 2.00000
246 -4.0277 2.00000
247 -3.9645 2.00000
248 -3.9266 2.00000
249 -3.8894 2.00000
250 -3.8671 2.00000
251 -3.8361 2.00000
252 -3.7820 2.00000
253 -3.7203 2.00000
254 -3.6753 2.00000
255 -3.5505 2.00000
256 -3.5043 2.00000
257 -3.4695 2.00000
258 -3.4500 2.00000
259 -3.3543 2.00000
260 -3.2871 2.00000
261 -3.2595 2.00000
262 -3.2114 2.00000
263 -3.1613 2.00000
264 -3.0553 2.00000
265 -3.0485 2.00000
266 -2.9796 2.00000
267 -2.9507 2.00000
268 -2.9060 2.00000
269 -2.8943 2.00000
270 -2.8582 2.00000
271 -2.7789 2.00003
272 -2.7675 2.00004
273 -2.6771 2.00048
274 -2.6623 2.00070
275 -2.6530 2.00089
276 -2.6259 2.00170
277 -2.5816 2.00447
278 -2.5693 2.00572
279 -2.5253 2.01287
280 -2.4830 2.02490
281 -2.4352 2.04477
282 -2.4056 2.05821
283 -2.3417 2.06886
284 -2.2957 2.02862
285 -2.2791 1.99654
286 -2.2658 1.96279
287 -2.2481 1.90482
288 -2.2170 1.76593
289 -2.1321 1.16724
290 -2.1121 0.99836
291 -2.0323 0.37940
292 -1.9573 0.03341
293 -1.9094 -0.05309
294 -1.8764 -0.07024
295 -1.8160 -0.05694
296 -1.7634 -0.03331
297 -1.6953 -0.01205
298 -1.6742 -0.00825
299 -1.6389 -0.00411
300 -1.6110 -0.00225
301 -1.5689 -0.00083
302 -1.4921 -0.00011
303 -1.4644 -0.00005
304 -1.3812 -0.00000
305 -1.3359 -0.00000
306 -1.2920 -0.00000
307 -1.2126 -0.00000
308 -1.1359 -0.00000
309 -1.0118 -0.00000
310 -0.9191 -0.00000
311 -0.8651 -0.00000
312 -0.8015 -0.00000
313 -0.7358 -0.00000
314 -0.6851 -0.00000
315 -0.6076 -0.00000
316 -0.5585 -0.00000
317 -0.5312 -0.00000
318 -0.4431 -0.00000
319 -0.4158 -0.00000
320 -0.3739 -0.00000
321 -0.3058 -0.00000
322 -0.2838 -0.00000
323 -0.2341 -0.00000
324 -0.2032 -0.00000
325 -0.1620 -0.00000
326 -0.1141 -0.00000
327 -0.0600 -0.00000
328 -0.0443 -0.00000
329 0.0206 -0.00000
330 0.0510 -0.00000
331 0.0733 -0.00000
332 0.1229 -0.00000
333 0.1810 -0.00000
334 0.2230 -0.00000
335 0.2365 -0.00000
336 0.2657 -0.00000
337 0.3117 -0.00000
338 0.3508 -0.00000
339 0.3678 -0.00000
340 0.3923 -0.00000
341 0.4098 -0.00000
342 0.4831 -0.00000
343 0.5220 -0.00000
344 0.5601 -0.00000
345 0.6065 -0.00000
346 0.6391 -0.00000
347 0.6696 -0.00000
348 0.6864 -0.00000
349 0.7256 -0.00000
350 0.7411 -0.00000
351 0.8282 -0.00000
352 0.8458 -0.00000
353 0.8810 -0.00000
354 0.9359 -0.00000
355 0.9709 -0.00000
356 0.9979 -0.00000
357 1.0319 -0.00000
358 1.0604 -0.00000
359 1.0981 -0.00000
360 1.1398 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.8522 2.00000
2 -23.7258 2.00000
3 -23.6334 2.00000
4 -23.5964 2.00000
5 -23.5285 2.00000
6 -23.4341 2.00000
7 -23.4017 2.00000
8 -23.3241 2.00000
9 -23.2565 2.00000
10 -23.2194 2.00000
11 -23.1186 2.00000
12 -23.0778 2.00000
13 -22.8695 2.00000
14 -22.7836 2.00000
15 -22.7137 2.00000
16 -22.4860 2.00000
17 -22.4785 2.00000
18 -22.2303 2.00000
19 -22.2047 2.00000
20 -22.0255 2.00000
21 -21.9223 2.00000
22 -21.8900 2.00000
23 -21.8589 2.00000
24 -21.8028 2.00000
25 -21.7231 2.00000
26 -21.6351 2.00000
27 -21.5792 2.00000
28 -21.4821 2.00000
29 -21.3617 2.00000
30 -21.3042 2.00000
31 -21.2059 2.00000
32 -21.1563 2.00000
33 -21.1466 2.00000
34 -21.1052 2.00000
35 -21.0789 2.00000
36 -20.9830 2.00000
37 -20.7160 2.00000
38 -18.3186 2.00000
39 -15.3756 2.00000
40 -14.4223 2.00000
41 -13.5818 2.00000
42 -13.2482 2.00000
43 -13.1537 2.00000
44 -12.8085 2.00000
45 -12.6091 2.00000
46 -12.5603 2.00000
47 -12.5193 2.00000
48 -12.4711 2.00000
49 -12.3763 2.00000
50 -12.3281 2.00000
51 -12.2435 2.00000
52 -12.1600 2.00000
53 -12.0658 2.00000
54 -11.9588 2.00000
55 -11.8308 2.00000
56 -11.7969 2.00000
57 -11.7401 2.00000
58 -11.6293 2.00000
59 -11.5821 2.00000
60 -11.5539 2.00000
61 -11.5013 2.00000
62 -11.4525 2.00000
63 -11.3856 2.00000
64 -11.3476 2.00000
65 -11.2465 2.00000
66 -11.2246 2.00000
67 -11.1370 2.00000
68 -11.0867 2.00000
69 -11.0558 2.00000
70 -11.0127 2.00000
71 -10.9820 2.00000
72 -10.8874 2.00000
73 -10.7183 2.00000
74 -10.5547 2.00000
75 -10.5140 2.00000
76 -10.4475 2.00000
77 -10.3961 2.00000
78 -10.3649 2.00000
79 -10.3463 2.00000
80 -10.2600 2.00000
81 -10.1992 2.00000
82 -10.1836 2.00000
83 -10.1423 2.00000
84 -10.0864 2.00000
85 -10.0423 2.00000
86 -10.0197 2.00000
87 -9.9681 2.00000
88 -9.8734 2.00000
89 -9.8435 2.00000
90 -9.8075 2.00000
91 -9.7332 2.00000
92 -9.7124 2.00000
93 -9.6588 2.00000
94 -9.6234 2.00000
95 -9.5850 2.00000
96 -9.5706 2.00000
97 -9.5428 2.00000
98 -9.5246 2.00000
99 -9.4917 2.00000
100 -9.4359 2.00000
101 -9.4172 2.00000
102 -9.3772 2.00000
103 -9.3291 2.00000
104 -9.3109 2.00000
105 -9.2890 2.00000
106 -9.1996 2.00000
107 -9.1577 2.00000
108 -9.1138 2.00000
109 -9.0936 2.00000
110 -9.0427 2.00000
111 -8.9812 2.00000
112 -8.9607 2.00000
113 -8.9434 2.00000
114 -8.9092 2.00000
115 -8.8923 2.00000
116 -8.7917 2.00000
117 -8.7838 2.00000
118 -8.7407 2.00000
119 -8.6926 2.00000
120 -8.6603 2.00000
121 -8.6266 2.00000
122 -8.5575 2.00000
123 -8.5433 2.00000
124 -8.4976 2.00000
125 -8.4848 2.00000
126 -8.4228 2.00000
127 -8.3880 2.00000
128 -8.3535 2.00000
129 -8.3158 2.00000
130 -8.2368 2.00000
131 -8.1900 2.00000
132 -8.1442 2.00000
133 -8.1018 2.00000
134 -8.0632 2.00000
135 -8.0149 2.00000
136 -8.0022 2.00000
137 -7.9754 2.00000
138 -7.9569 2.00000
139 -7.8873 2.00000
140 -7.8737 2.00000
141 -7.8193 2.00000
142 -7.8000 2.00000
143 -7.7431 2.00000
144 -7.7351 2.00000
145 -7.6856 2.00000
146 -7.6583 2.00000
147 -7.6109 2.00000
148 -7.5971 2.00000
149 -7.5672 2.00000
150 -7.5401 2.00000
151 -7.5009 2.00000
152 -7.4527 2.00000
153 -7.4104 2.00000
154 -7.4034 2.00000
155 -7.3524 2.00000
156 -7.3232 2.00000
157 -7.3016 2.00000
158 -7.2616 2.00000
159 -7.2362 2.00000
160 -7.1855 2.00000
161 -7.1708 2.00000
162 -7.1160 2.00000
163 -7.0835 2.00000
164 -7.0786 2.00000
165 -7.0569 2.00000
166 -7.0229 2.00000
167 -6.9956 2.00000
168 -6.9682 2.00000
169 -6.9596 2.00000
170 -6.9134 2.00000
171 -6.8866 2.00000
172 -6.8779 2.00000
173 -6.8450 2.00000
174 -6.8385 2.00000
175 -6.8307 2.00000
176 -6.8246 2.00000
177 -6.8231 2.00000
178 -6.7736 2.00000
179 -6.7236 2.00000
180 -6.7141 2.00000
181 -6.6914 2.00000
182 -6.6609 2.00000
183 -6.6319 2.00000
184 -6.5966 2.00000
185 -6.5190 2.00000
186 -6.4990 2.00000
187 -6.4873 2.00000
188 -6.4261 2.00000
189 -6.3786 2.00000
190 -6.3019 2.00000
191 -6.2870 2.00000
192 -6.2446 2.00000
193 -6.2085 2.00000
194 -6.1586 2.00000
195 -6.1442 2.00000
196 -6.0969 2.00000
197 -6.0774 2.00000
198 -6.0325 2.00000
199 -6.0191 2.00000
200 -5.9674 2.00000
201 -5.9408 2.00000
202 -5.8903 2.00000
203 -5.8548 2.00000
204 -5.8172 2.00000
205 -5.8053 2.00000
206 -5.7680 2.00000
207 -5.7284 2.00000
208 -5.7034 2.00000
209 -5.6700 2.00000
210 -5.6469 2.00000
211 -5.5913 2.00000
212 -5.5246 2.00000
213 -5.3856 2.00000
214 -5.3525 2.00000
215 -5.3430 2.00000
216 -5.3112 2.00000
217 -5.2207 2.00000
218 -5.1945 2.00000
219 -5.1310 2.00000
220 -5.0687 2.00000
221 -5.0677 2.00000
222 -5.0066 2.00000
223 -4.9296 2.00000
224 -4.9064 2.00000
225 -4.8693 2.00000
226 -4.8340 2.00000
227 -4.7817 2.00000
228 -4.7574 2.00000
229 -4.7323 2.00000
230 -4.7035 2.00000
231 -4.6831 2.00000
232 -4.6427 2.00000
233 -4.5958 2.00000
234 -4.5652 2.00000
235 -4.5242 2.00000
236 -4.5126 2.00000
237 -4.4615 2.00000
238 -4.4300 2.00000
239 -4.4092 2.00000
240 -4.3703 2.00000
241 -4.3249 2.00000
242 -4.3046 2.00000
243 -4.2881 2.00000
244 -4.2634 2.00000
245 -4.2432 2.00000
246 -4.2057 2.00000
247 -4.1561 2.00000
248 -4.1294 2.00000
249 -4.0867 2.00000
250 -4.0312 2.00000
251 -3.9953 2.00000
252 -3.8149 2.00000
253 -3.8009 2.00000
254 -3.7403 2.00000
255 -3.5579 2.00000
256 -3.5232 2.00000
257 -3.5145 2.00000
258 -3.3584 2.00000
259 -3.3192 2.00000
260 -3.2763 2.00000
261 -3.1912 2.00000
262 -3.1305 2.00000
263 -3.0925 2.00000
264 -3.0632 2.00000
265 -3.0297 2.00000
266 -2.9148 2.00000
267 -2.8743 2.00000
268 -2.8728 2.00000
269 -2.8545 2.00000
270 -2.8351 2.00000
271 -2.7814 2.00002
272 -2.7544 2.00005
273 -2.7256 2.00013
274 -2.6942 2.00031
275 -2.6542 2.00086
276 -2.6092 2.00248
277 -2.5846 2.00420
278 -2.5634 2.00643
279 -2.5337 2.01113
280 -2.5065 2.01753
281 -2.4814 2.02548
282 -2.4615 2.03315
283 -2.4466 2.03959
284 -2.3943 2.06278
285 -2.3765 2.06840
286 -2.3376 2.06754
287 -2.3170 2.05479
288 -2.2706 1.97593
289 -2.1722 1.48325
290 -2.0613 0.58386
291 -1.9434 -0.00102
292 -1.8739 -0.07056
293 -1.8142 -0.05615
294 -1.7829 -0.04184
295 -1.7160 -0.01699
296 -1.6524 -0.00541
297 -1.6199 -0.00274
298 -1.5984 -0.00169
299 -1.5537 -0.00057
300 -1.5279 -0.00029
301 -1.5077 -0.00016
302 -1.4868 -0.00009
303 -1.3846 -0.00000
304 -1.3111 -0.00000
305 -1.2689 -0.00000
306 -1.2192 -0.00000
307 -1.1423 -0.00000
308 -1.0895 -0.00000
309 -1.0487 -0.00000
310 -1.0066 -0.00000
311 -0.9179 -0.00000
312 -0.8761 -0.00000
313 -0.8580 -0.00000
314 -0.7732 -0.00000
315 -0.7161 -0.00000
316 -0.6608 -0.00000
317 -0.5731 -0.00000
318 -0.5003 -0.00000
319 -0.4355 -0.00000
320 -0.3796 -0.00000
321 -0.3139 -0.00000
322 -0.2912 -0.00000
323 -0.2332 -0.00000
324 -0.2033 -0.00000
325 -0.1608 -0.00000
326 -0.0996 -0.00000
327 -0.0843 -0.00000
328 -0.0532 -0.00000
329 -0.0024 -0.00000
330 0.0221 -0.00000
331 0.0543 -0.00000
332 0.1121 -0.00000
333 0.1516 -0.00000
334 0.1966 -0.00000
335 0.2077 -0.00000
336 0.2488 -0.00000
337 0.2778 -0.00000
338 0.3025 -0.00000
339 0.3400 -0.00000
340 0.3987 -0.00000
341 0.4201 -0.00000
342 0.4595 -0.00000
343 0.5148 -0.00000
344 0.5316 -0.00000
345 0.5851 -0.00000
346 0.6354 -0.00000
347 0.6704 -0.00000
348 0.6762 -0.00000
349 0.6959 -0.00000
350 0.7124 -0.00000
351 0.7487 -0.00000
352 0.7797 -0.00000
353 0.8635 -0.00000
354 0.8848 -0.00000
355 0.9476 -0.00000
356 0.9609 -0.00000
357 1.0008 -0.00000
358 1.0378 -0.00000
359 1.0601 -0.00000
360 1.0876 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.8361 2.00000
2 -23.7566 2.00000
3 -23.6249 2.00000
4 -23.5881 2.00000
5 -23.5202 2.00000
6 -23.4389 2.00000
7 -23.4152 2.00000
8 -23.3288 2.00000
9 -23.2537 2.00000
10 -23.2254 2.00000
11 -23.0969 2.00000
12 -23.0803 2.00000
13 -22.8573 2.00000
14 -22.7858 2.00000
15 -22.7240 2.00000
16 -22.4872 2.00000
17 -22.4792 2.00000
18 -22.2301 2.00000
19 -22.2066 2.00000
20 -22.0246 2.00000
21 -21.9194 2.00000
22 -21.8907 2.00000
23 -21.8650 2.00000
24 -21.8022 2.00000
25 -21.7201 2.00000
26 -21.6335 2.00000
27 -21.5825 2.00000
28 -21.4831 2.00000
29 -21.3600 2.00000
30 -21.3062 2.00000
31 -21.2048 2.00000
32 -21.1602 2.00000
33 -21.1465 2.00000
34 -21.1022 2.00000
35 -21.0720 2.00000
36 -20.9860 2.00000
37 -20.7163 2.00000
38 -18.3186 2.00000
39 -15.3756 2.00000
40 -14.4223 2.00000
41 -13.5818 2.00000
42 -13.1462 2.00000
43 -13.1076 2.00000
44 -12.9501 2.00000
45 -12.7552 2.00000
46 -12.6643 2.00000
47 -12.6357 2.00000
48 -12.5857 2.00000
49 -12.2477 2.00000
50 -12.1344 2.00000
51 -12.0594 2.00000
52 -12.0213 2.00000
53 -11.9857 2.00000
54 -11.9086 2.00000
55 -11.8182 2.00000
56 -11.8003 2.00000
57 -11.6829 2.00000
58 -11.6629 2.00000
59 -11.5946 2.00000
60 -11.5738 2.00000
61 -11.5407 2.00000
62 -11.4987 2.00000
63 -11.4309 2.00000
64 -11.3928 2.00000
65 -11.3241 2.00000
66 -11.2487 2.00000
67 -11.2234 2.00000
68 -11.1762 2.00000
69 -11.0307 2.00000
70 -10.9826 2.00000
71 -10.8849 2.00000
72 -10.8277 2.00000
73 -10.7695 2.00000
74 -10.5443 2.00000
75 -10.5131 2.00000
76 -10.4610 2.00000
77 -10.3752 2.00000
78 -10.3430 2.00000
79 -10.2917 2.00000
80 -10.2752 2.00000
81 -10.2403 2.00000
82 -10.1961 2.00000
83 -10.1498 2.00000
84 -10.1005 2.00000
85 -10.0465 2.00000
86 -10.0101 2.00000
87 -9.9597 2.00000
88 -9.9255 2.00000
89 -9.8938 2.00000
90 -9.8150 2.00000
91 -9.7664 2.00000
92 -9.7549 2.00000
93 -9.6983 2.00000
94 -9.6639 2.00000
95 -9.6275 2.00000
96 -9.5971 2.00000
97 -9.5521 2.00000
98 -9.5271 2.00000
99 -9.4522 2.00000
100 -9.4254 2.00000
101 -9.4030 2.00000
102 -9.3682 2.00000
103 -9.3322 2.00000
104 -9.2841 2.00000
105 -9.2394 2.00000
106 -9.2161 2.00000
107 -9.1943 2.00000
108 -9.1537 2.00000
109 -9.0968 2.00000
110 -9.0810 2.00000
111 -9.0550 2.00000
112 -8.9924 2.00000
113 -8.9404 2.00000
114 -8.8998 2.00000
115 -8.8436 2.00000
116 -8.8107 2.00000
117 -8.7702 2.00000
118 -8.7097 2.00000
119 -8.6492 2.00000
120 -8.6352 2.00000
121 -8.5882 2.00000
122 -8.5221 2.00000
123 -8.4773 2.00000
124 -8.4637 2.00000
125 -8.4375 2.00000
126 -8.3874 2.00000
127 -8.3494 2.00000
128 -8.2984 2.00000
129 -8.2719 2.00000
130 -8.2318 2.00000
131 -8.1757 2.00000
132 -8.1345 2.00000
133 -8.0620 2.00000
134 -8.0439 2.00000
135 -8.0138 2.00000
136 -7.9929 2.00000
137 -7.9332 2.00000
138 -7.9096 2.00000
139 -7.8605 2.00000
140 -7.8328 2.00000
141 -7.8024 2.00000
142 -7.7788 2.00000
143 -7.7198 2.00000
144 -7.6876 2.00000
145 -7.6568 2.00000
146 -7.6424 2.00000
147 -7.6180 2.00000
148 -7.5786 2.00000
149 -7.5532 2.00000
150 -7.5396 2.00000
151 -7.4961 2.00000
152 -7.4595 2.00000
153 -7.4302 2.00000
154 -7.4020 2.00000
155 -7.3506 2.00000
156 -7.3160 2.00000
157 -7.3022 2.00000
158 -7.2540 2.00000
159 -7.2386 2.00000
160 -7.2085 2.00000
161 -7.1596 2.00000
162 -7.1280 2.00000
163 -7.1184 2.00000
164 -7.0895 2.00000
165 -7.0649 2.00000
166 -7.0549 2.00000
167 -7.0064 2.00000
168 -6.9806 2.00000
169 -6.9510 2.00000
170 -6.9174 2.00000
171 -6.8966 2.00000
172 -6.8666 2.00000
173 -6.8473 2.00000
174 -6.8450 2.00000
175 -6.8328 2.00000
176 -6.8306 2.00000
177 -6.8245 2.00000
178 -6.7893 2.00000
179 -6.7620 2.00000
180 -6.7435 2.00000
181 -6.7187 2.00000
182 -6.6803 2.00000
183 -6.6626 2.00000
184 -6.6471 2.00000
185 -6.6185 2.00000
186 -6.5798 2.00000
187 -6.5335 2.00000
188 -6.5043 2.00000
189 -6.4810 2.00000
190 -6.4548 2.00000
191 -6.3786 2.00000
192 -6.3209 2.00000
193 -6.2917 2.00000
194 -6.1922 2.00000
195 -6.1723 2.00000
196 -6.1264 2.00000
197 -6.0846 2.00000
198 -6.0346 2.00000
199 -6.0008 2.00000
200 -5.9550 2.00000
201 -5.8981 2.00000
202 -5.8592 2.00000
203 -5.8133 2.00000
204 -5.7782 2.00000
205 -5.7466 2.00000
206 -5.7222 2.00000
207 -5.6833 2.00000
208 -5.6497 2.00000
209 -5.6071 2.00000
210 -5.5534 2.00000
211 -5.4213 2.00000
212 -5.3768 2.00000
213 -5.3445 2.00000
214 -5.3055 2.00000
215 -5.2828 2.00000
216 -5.2327 2.00000
217 -5.1999 2.00000
218 -5.1877 2.00000
219 -5.1620 2.00000
220 -5.1268 2.00000
221 -5.0769 2.00000
222 -5.0471 2.00000
223 -5.0071 2.00000
224 -4.9816 2.00000
225 -4.9466 2.00000
226 -4.9199 2.00000
227 -4.9132 2.00000
228 -4.8690 2.00000
229 -4.7901 2.00000
230 -4.7759 2.00000
231 -4.7192 2.00000
232 -4.6923 2.00000
233 -4.6651 2.00000
234 -4.6158 2.00000
235 -4.5921 2.00000
236 -4.5580 2.00000
237 -4.4810 2.00000
238 -4.4608 2.00000
239 -4.4178 2.00000
240 -4.3987 2.00000
241 -4.3743 2.00000
242 -4.3019 2.00000
243 -4.2476 2.00000
244 -4.1974 2.00000
245 -4.1595 2.00000
246 -4.1324 2.00000
247 -4.0775 2.00000
248 -4.0433 2.00000
249 -3.9779 2.00000
250 -3.9060 2.00000
251 -3.8311 2.00000
252 -3.7373 2.00000
253 -3.6341 2.00000
254 -3.6225 2.00000
255 -3.5187 2.00000
256 -3.4766 2.00000
257 -3.4168 2.00000
258 -3.3859 2.00000
259 -3.3542 2.00000
260 -3.2919 2.00000
261 -3.2350 2.00000
262 -3.1763 2.00000
263 -3.1563 2.00000
264 -3.0735 2.00000
265 -3.0410 2.00000
266 -3.0144 2.00000
267 -2.9785 2.00000
268 -2.9161 2.00000
269 -2.8579 2.00000
270 -2.8199 2.00001
271 -2.7718 2.00003
272 -2.7550 2.00005
273 -2.7128 2.00018
274 -2.6842 2.00040
275 -2.6517 2.00092
276 -2.6185 2.00201
277 -2.5769 2.00492
278 -2.5402 2.00992
279 -2.5098 2.01663
280 -2.4939 2.02127
281 -2.4866 2.02367
282 -2.4264 2.04882
283 -2.4119 2.05545
284 -2.3398 2.06829
285 -2.3014 2.03706
286 -2.2484 1.90595
287 -2.2014 1.67795
288 -2.1557 1.35847
289 -2.1226 1.08737
290 -2.1054 0.94244
291 -2.0845 0.76799
292 -2.0222 0.31668
293 -1.9809 0.11212
294 -1.8686 -0.07090
295 -1.7890 -0.04464
296 -1.7199 -0.01807
297 -1.6914 -0.01125
298 -1.6019 -0.00183
299 -1.5853 -0.00124
300 -1.5555 -0.00059
301 -1.5132 -0.00019
302 -1.4670 -0.00005
303 -1.4021 -0.00001
304 -1.3319 -0.00000
305 -1.2412 -0.00000
306 -1.2202 -0.00000
307 -1.2067 -0.00000
308 -1.1509 -0.00000
309 -1.1003 -0.00000
310 -0.9817 -0.00000
311 -0.9547 -0.00000
312 -0.8944 -0.00000
313 -0.8083 -0.00000
314 -0.7371 -0.00000
315 -0.6474 -0.00000
316 -0.6076 -0.00000
317 -0.5213 -0.00000
318 -0.4347 -0.00000
319 -0.3919 -0.00000
320 -0.3606 -0.00000
321 -0.3083 -0.00000
322 -0.2121 -0.00000
323 -0.1904 -0.00000
324 -0.1697 -0.00000
325 -0.1260 -0.00000
326 -0.0702 -0.00000
327 -0.0444 -0.00000
328 0.0013 -0.00000
329 0.0443 -0.00000
330 0.0511 -0.00000
331 0.0869 -0.00000
332 0.1233 -0.00000
333 0.1600 -0.00000
334 0.1986 -0.00000
335 0.2489 -0.00000
336 0.3169 -0.00000
337 0.3455 -0.00000
338 0.3618 -0.00000
339 0.3917 -0.00000
340 0.4226 -0.00000
341 0.4551 -0.00000
342 0.5020 -0.00000
343 0.5212 -0.00000
344 0.5297 -0.00000
345 0.5705 -0.00000
346 0.5914 -0.00000
347 0.6315 -0.00000
348 0.6719 -0.00000
349 0.6820 -0.00000
350 0.7319 -0.00000
351 0.7589 -0.00000
352 0.7710 -0.00000
353 0.8147 -0.00000
354 0.8547 -0.00000
355 0.9100 -0.00000
356 0.9434 -0.00000
357 0.9708 -0.00000
358 1.0219 -0.00000
359 1.0347 -0.00000
360 1.0572 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.8361 2.00000
2 -23.7567 2.00000
3 -23.6223 2.00000
4 -23.5914 2.00000
5 -23.5198 2.00000
6 -23.4367 2.00000
7 -23.4177 2.00000
8 -23.3271 2.00000
9 -23.2565 2.00000
10 -23.2233 2.00000
11 -23.0954 2.00000
12 -23.0822 2.00000
13 -22.8581 2.00000
14 -22.7841 2.00000
15 -22.7247 2.00000
16 -22.4879 2.00000
17 -22.4787 2.00000
18 -22.2302 2.00000
19 -22.2065 2.00000
20 -22.0246 2.00000
21 -21.9195 2.00000
22 -21.8908 2.00000
23 -21.8648 2.00000
24 -21.8024 2.00000
25 -21.7198 2.00000
26 -21.6338 2.00000
27 -21.5827 2.00000
28 -21.4829 2.00000
29 -21.3600 2.00000
30 -21.3062 2.00000
31 -21.2044 2.00000
32 -21.1624 2.00000
33 -21.1446 2.00000
34 -21.1022 2.00000
35 -21.0721 2.00000
36 -20.9860 2.00000
37 -20.7164 2.00000
38 -18.3186 2.00000
39 -15.3756 2.00000
40 -14.4223 2.00000
41 -13.5818 2.00000
42 -13.1824 2.00000
43 -13.0328 2.00000
44 -12.9068 2.00000
45 -12.8741 2.00000
46 -12.7966 2.00000
47 -12.4920 2.00000
48 -12.3975 2.00000
49 -12.3400 2.00000
50 -12.2646 2.00000
51 -12.0787 2.00000
52 -12.0239 2.00000
53 -11.9167 2.00000
54 -11.8914 2.00000
55 -11.8302 2.00000
56 -11.8014 2.00000
57 -11.6964 2.00000
58 -11.6545 2.00000
59 -11.6266 2.00000
60 -11.5817 2.00000
61 -11.5287 2.00000
62 -11.4465 2.00000
63 -11.3931 2.00000
64 -11.3838 2.00000
65 -11.3303 2.00000
66 -11.2456 2.00000
67 -11.2399 2.00000
68 -11.2016 2.00000
69 -11.0732 2.00000
70 -11.0203 2.00000
71 -10.8883 2.00000
72 -10.7087 2.00000
73 -10.6550 2.00000
74 -10.6350 2.00000
75 -10.5436 2.00000
76 -10.5003 2.00000
77 -10.4031 2.00000
78 -10.3453 2.00000
79 -10.3189 2.00000
80 -10.2712 2.00000
81 -10.2220 2.00000
82 -10.2021 2.00000
83 -10.1649 2.00000
84 -10.1221 2.00000
85 -10.0268 2.00000
86 -10.0051 2.00000
87 -9.9793 2.00000
88 -9.9074 2.00000
89 -9.8568 2.00000
90 -9.8113 2.00000
91 -9.7655 2.00000
92 -9.7337 2.00000
93 -9.6955 2.00000
94 -9.6367 2.00000
95 -9.6230 2.00000
96 -9.5878 2.00000
97 -9.5640 2.00000
98 -9.5355 2.00000
99 -9.4668 2.00000
100 -9.4234 2.00000
101 -9.3880 2.00000
102 -9.3709 2.00000
103 -9.3380 2.00000
104 -9.2925 2.00000
105 -9.2626 2.00000
106 -9.2035 2.00000
107 -9.1853 2.00000
108 -9.1539 2.00000
109 -9.1091 2.00000
110 -9.0733 2.00000
111 -9.0576 2.00000
112 -8.9824 2.00000
113 -8.9439 2.00000
114 -8.8946 2.00000
115 -8.8460 2.00000
116 -8.8228 2.00000
117 -8.7997 2.00000
118 -8.7354 2.00000
119 -8.6642 2.00000
120 -8.6158 2.00000
121 -8.5698 2.00000
122 -8.5283 2.00000
123 -8.4897 2.00000
124 -8.4451 2.00000
125 -8.3978 2.00000
126 -8.3766 2.00000
127 -8.3448 2.00000
128 -8.2948 2.00000
129 -8.2811 2.00000
130 -8.2264 2.00000
131 -8.1773 2.00000
132 -8.1306 2.00000
133 -8.0917 2.00000
134 -8.0304 2.00000
135 -7.9938 2.00000
136 -7.9863 2.00000
137 -7.9598 2.00000
138 -7.9126 2.00000
139 -7.8802 2.00000
140 -7.8521 2.00000
141 -7.8152 2.00000
142 -7.7765 2.00000
143 -7.7229 2.00000
144 -7.6816 2.00000
145 -7.6728 2.00000
146 -7.6310 2.00000
147 -7.6225 2.00000
148 -7.5743 2.00000
149 -7.5448 2.00000
150 -7.5253 2.00000
151 -7.5141 2.00000
152 -7.4285 2.00000
153 -7.4112 2.00000
154 -7.3838 2.00000
155 -7.3715 2.00000
156 -7.3135 2.00000
157 -7.2943 2.00000
158 -7.2674 2.00000
159 -7.2197 2.00000
160 -7.2033 2.00000
161 -7.1700 2.00000
162 -7.1346 2.00000
163 -7.1118 2.00000
164 -7.0880 2.00000
165 -7.0630 2.00000
166 -7.0545 2.00000
167 -7.0247 2.00000
168 -6.9810 2.00000
169 -6.9530 2.00000
170 -6.9281 2.00000
171 -6.9116 2.00000
172 -6.8693 2.00000
173 -6.8478 2.00000
174 -6.8450 2.00000
175 -6.8307 2.00000
176 -6.8247 2.00000
177 -6.8244 2.00000
178 -6.7848 2.00000
179 -6.7583 2.00000
180 -6.7443 2.00000
181 -6.7142 2.00000
182 -6.7021 2.00000
183 -6.6619 2.00000
184 -6.6330 2.00000
185 -6.6160 2.00000
186 -6.5809 2.00000
187 -6.5408 2.00000
188 -6.5163 2.00000
189 -6.4791 2.00000
190 -6.4213 2.00000
191 -6.3862 2.00000
192 -6.3391 2.00000
193 -6.2779 2.00000
194 -6.1958 2.00000
195 -6.1535 2.00000
196 -6.1042 2.00000
197 -6.0697 2.00000
198 -6.0249 2.00000
199 -6.0048 2.00000
200 -5.9889 2.00000
201 -5.9037 2.00000
202 -5.8859 2.00000
203 -5.8449 2.00000
204 -5.7724 2.00000
205 -5.7407 2.00000
206 -5.7331 2.00000
207 -5.6684 2.00000
208 -5.6472 2.00000
209 -5.6232 2.00000
210 -5.5490 2.00000
211 -5.4107 2.00000
212 -5.3725 2.00000
213 -5.3424 2.00000
214 -5.3070 2.00000
215 -5.2550 2.00000
216 -5.2361 2.00000
217 -5.1991 2.00000
218 -5.1784 2.00000
219 -5.1297 2.00000
220 -5.1008 2.00000
221 -5.0855 2.00000
222 -5.0421 2.00000
223 -5.0182 2.00000
224 -4.9736 2.00000
225 -4.9654 2.00000
226 -4.9478 2.00000
227 -4.9108 2.00000
228 -4.8244 2.00000
229 -4.8051 2.00000
230 -4.7676 2.00000
231 -4.7156 2.00000
232 -4.6979 2.00000
233 -4.6559 2.00000
234 -4.6130 2.00000
235 -4.5601 2.00000
236 -4.5548 2.00000
237 -4.5358 2.00000
238 -4.5074 2.00000
239 -4.4692 2.00000
240 -4.4265 2.00000
241 -4.3835 2.00000
242 -4.3370 2.00000
243 -4.2802 2.00000
244 -4.2316 2.00000
245 -4.1392 2.00000
246 -4.1094 2.00000
247 -4.0386 2.00000
248 -3.9763 2.00000
249 -3.9435 2.00000
250 -3.8639 2.00000
251 -3.7987 2.00000
252 -3.7468 2.00000
253 -3.7060 2.00000
254 -3.5838 2.00000
255 -3.5073 2.00000
256 -3.4816 2.00000
257 -3.4383 2.00000
258 -3.4228 2.00000
259 -3.2981 2.00000
260 -3.2676 2.00000
261 -3.2138 2.00000
262 -3.2013 2.00000
263 -3.1328 2.00000
264 -3.0995 2.00000
265 -3.0793 2.00000
266 -2.9970 2.00000
267 -2.9790 2.00000
268 -2.9369 2.00000
269 -2.8761 2.00000
270 -2.8190 2.00001
271 -2.7811 2.00002
272 -2.7397 2.00009
273 -2.7157 2.00017
274 -2.6853 2.00039
275 -2.6637 2.00068
276 -2.6476 2.00101
277 -2.6004 2.00301
278 -2.5873 2.00397
279 -2.5171 2.01478
280 -2.4936 2.02136
281 -2.3976 2.06152
282 -2.3745 2.06887
283 -2.3664 2.07030
284 -2.3197 2.05715
285 -2.3146 2.05259
286 -2.2836 2.00636
287 -2.2633 1.95544
288 -2.1569 1.36792
289 -2.1379 1.21504
290 -2.0853 0.77406
291 -2.0427 0.44906
292 -1.9625 0.04836
293 -1.8920 -0.06540
294 -1.8449 -0.06761
295 -1.8052 -0.05209
296 -1.7740 -0.03787
297 -1.7287 -0.02068
298 -1.7053 -0.01427
299 -1.6307 -0.00346
300 -1.5814 -0.00113
301 -1.5384 -0.00038
302 -1.4660 -0.00005
303 -1.4319 -0.00002
304 -1.3832 -0.00000
305 -1.3250 -0.00000
306 -1.2571 -0.00000
307 -1.1022 -0.00000
308 -1.0626 -0.00000
309 -0.9822 -0.00000
310 -0.9206 -0.00000
311 -0.8925 -0.00000
312 -0.8336 -0.00000
313 -0.7757 -0.00000
314 -0.7309 -0.00000
315 -0.6661 -0.00000
316 -0.6355 -0.00000
317 -0.6048 -0.00000
318 -0.4967 -0.00000
319 -0.4100 -0.00000
320 -0.3801 -0.00000
321 -0.2895 -0.00000
322 -0.2303 -0.00000
323 -0.2035 -0.00000
324 -0.1368 -0.00000
325 -0.1123 -0.00000
326 -0.0724 -0.00000
327 -0.0216 -0.00000
328 -0.0019 -0.00000
329 0.0212 -0.00000
330 0.0453 -0.00000
331 0.0822 -0.00000
332 0.1229 -0.00000
333 0.1819 -0.00000
334 0.1995 -0.00000
335 0.2267 -0.00000
336 0.2789 -0.00000
337 0.2978 -0.00000
338 0.3221 -0.00000
339 0.3900 -0.00000
340 0.4064 -0.00000
341 0.4384 -0.00000
342 0.4709 -0.00000
343 0.5170 -0.00000
344 0.5474 -0.00000
345 0.5874 -0.00000
346 0.6216 -0.00000
347 0.6537 -0.00000
348 0.6736 -0.00000
349 0.7013 -0.00000
350 0.7836 -0.00000
351 0.7903 -0.00000
352 0.8207 -0.00000
353 0.8526 -0.00000
354 0.8808 -0.00000
355 0.9081 -0.00000
356 0.9244 -0.00000
357 0.9789 -0.00000
358 0.9912 -0.00000
359 1.0581 -0.00000
360 1.0838 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.486 27.194 0.001 0.019 0.001 0.002 0.036 0.003
27.194 37.955 0.002 0.027 0.002 0.003 0.050 0.004
0.001 0.002 4.328 0.000 -0.001 8.074 0.001 -0.002
0.019 0.027 0.000 4.327 -0.001 0.001 8.072 -0.002
0.001 0.002 -0.001 -0.001 4.324 -0.002 -0.002 8.066
0.002 0.003 8.074 0.001 -0.002 15.072 0.001 -0.004
0.036 0.050 0.001 8.072 -0.002 0.001 15.067 -0.004
0.003 0.004 -0.002 -0.002 8.066 -0.004 -0.004 15.056
total augmentation occupancy for first ion, spin component: 1
6.757 -3.109 0.098 2.076 -1.016 -0.048 -0.808 0.391
-3.109 1.759 -0.021 -1.601 0.642 0.025 0.555 -0.229
0.098 -0.021 2.189 0.210 -0.218 -0.565 -0.079 0.159
2.076 -1.601 0.210 4.289 -0.886 -0.081 -1.274 0.327
-1.016 0.642 -0.218 -0.886 3.320 0.162 0.332 -0.843
-0.048 0.025 -0.565 -0.081 0.162 0.163 0.031 -0.067
-0.808 0.555 -0.079 -1.274 0.332 0.031 0.405 -0.121
0.391 -0.229 0.159 0.327 -0.843 -0.067 -0.121 0.242
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186317.86337184575.14098************ 26.57290 66.67608 42.75370
Hartree190488.81019189316.92452************ -133.90225 67.69575 52.46056
E(xc) -2228.80449 -2227.25706 -2227.36759 -1.57175 -0.08510 -0.77722
Local ************************375115.46374 65.16936 -127.76205 -105.31760
n-local 2003.13787 1885.82390 1965.03879 44.65830 1.39724 6.44213
augment -164.26876 -150.43267 -176.09907 -6.10233 -0.30600 0.68321
Kinetic 7517.95213 7427.13579 7385.54850 12.92881 -1.26568 20.95095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.5518514 -2.7200462 -2.4818802 7.7530590 6.3502465 17.1957343
in kB 3.7870744 -0.5552555 -0.5066376 1.5826674 1.2963049 3.5102440
external PRESSURE = 0.9083938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.188E+02 -.123E+02 0.190E+03 0.168E+02 0.129E+02 -.196E+03 0.281E+01 -.148E+01 0.534E+01 0.708E-03 -.559E-03 0.171E-02
-.649E+01 0.266E+02 0.164E+03 0.674E+01 -.238E+02 -.173E+03 -.144E+00 -.348E+01 0.104E+02 -.349E-03 -.183E-02 0.730E-03
-.561E+00 -.421E+01 0.410E+03 0.631E+00 0.428E+01 -.412E+03 -.292E-01 -.419E-01 0.139E+01 -.111E-03 -.328E-02 0.136E-02
0.224E+01 -.177E+01 0.412E+03 -.236E+01 0.201E+01 -.413E+03 0.167E-01 -.108E+00 0.113E+01 0.569E-04 -.218E-02 0.153E-02
0.368E+01 0.237E+01 0.297E+03 -.324E+01 -.217E+01 -.297E+03 -.144E+00 -.713E+00 -.890E+00 0.482E-04 -.229E-03 0.169E-02
0.857E+01 -.352E+01 0.169E+03 -.931E+01 0.366E+01 -.175E+03 0.376E+00 -.482E+00 0.572E+01 -.139E-02 -.234E-02 0.444E-02
0.788E+00 -.229E+01 0.519E+03 -.886E+00 0.245E+01 -.521E+03 0.141E+00 -.198E+00 0.239E+01 0.172E-03 -.263E-02 0.417E-04
0.708E+01 -.243E+02 0.190E+03 -.621E+01 0.259E+02 -.198E+03 -.990E+00 -.275E+01 0.818E+01 0.389E-03 -.246E-02 0.187E-02
-.540E+01 -.551E+01 0.426E+03 0.538E+01 0.534E+01 -.427E+03 0.154E+00 0.300E+00 0.118E+01 -.147E-03 -.193E-02 0.823E-04
0.794E+00 -.718E+01 0.417E+03 -.746E+00 0.710E+01 -.418E+03 -.685E-01 0.118E+00 0.119E+01 0.175E-03 -.299E-02 0.254E-03
-.512E+01 -.119E+02 0.292E+03 0.443E+01 0.116E+02 -.291E+03 0.705E+00 0.915E-01 -.135E+00 -.603E-04 -.339E-02 0.113E-02
0.370E+01 -.154E+02 0.188E+03 -.355E+01 0.142E+02 -.194E+03 -.101E+01 0.135E+01 0.534E+01 -.254E-03 -.863E-03 0.294E-02
-.181E+01 -.429E+01 0.525E+03 0.186E+01 0.390E+01 -.528E+03 -.140E-01 0.235E+00 0.210E+01 0.124E-03 -.235E-02 0.711E-03
0.177E+02 0.959E+00 0.234E+03 -.132E+02 -.144E+01 -.240E+03 -.680E+01 0.439E+00 0.371E+01 0.266E-02 0.806E-03 0.469E-03
0.131E+01 0.769E+01 0.426E+03 -.131E+01 -.772E+01 -.427E+03 -.594E-01 -.154E+00 0.904E+00 -.387E-03 0.334E-02 -.189E-04
-.541E+01 0.396E+01 0.424E+03 0.548E+01 -.396E+01 -.425E+03 -.477E-01 -.670E-01 0.144E+01 0.560E-04 0.212E-02 0.372E-04
-.169E+02 -.633E+01 0.317E+03 0.155E+02 0.591E+01 -.317E+03 0.157E+01 0.827E+00 -.508E+00 -.272E-03 0.559E-04 0.996E-04
-.257E+02 0.367E+01 0.203E+03 0.256E+02 -.613E+01 -.210E+03 -.679E+00 0.262E+01 0.719E+01 -.104E-02 0.312E-02 -.503E-03
-.173E+01 0.364E+01 0.529E+03 0.165E+01 -.399E+01 -.531E+03 0.547E-01 0.334E+00 0.241E+01 -.258E-03 0.287E-02 0.656E-03
0.138E+02 0.204E+02 0.196E+03 -.128E+02 -.207E+02 -.204E+03 -.702E+00 0.102E+01 0.102E+02 0.401E-03 0.226E-02 0.239E-02
0.268E+01 0.302E+01 0.412E+03 -.277E+01 -.307E+01 -.414E+03 -.694E-02 -.113E+00 0.144E+01 0.439E-04 0.204E-02 0.134E-02
-.119E+01 0.713E+01 0.415E+03 0.117E+01 -.697E+01 -.416E+03 0.484E-01 -.881E-01 0.110E+01 -.511E-03 0.305E-02 0.128E-02
-.135E+01 0.147E+02 0.312E+03 0.866E+00 -.148E+02 -.311E+03 0.612E+00 0.817E-01 -.141E+01 -.338E-03 0.340E-02 0.108E-02
0.662E+00 0.363E+01 0.521E+03 -.665E+00 -.357E+01 -.523E+03 0.429E-01 -.151E+00 0.251E+01 -.447E-03 0.254E-02 -.196E-03
-.212E+01 -.192E+01 0.412E+03 0.223E+01 0.177E+01 -.414E+03 0.259E-01 0.153E+00 0.129E+01 -.436E-03 -.126E-02 0.160E-02
-.257E+01 0.128E+01 0.297E+03 0.265E+01 -.136E+01 -.296E+03 -.216E+00 0.418E+00 0.686E-01 -.497E-03 0.951E-03 0.207E-02
0.233E+00 -.115E+00 0.408E+03 -.157E+00 0.126E+00 -.410E+03 -.512E-01 -.387E-01 0.102E+01 0.579E-03 0.603E-03 0.157E-02
0.163E+00 -.232E+02 0.175E+03 -.178E-01 0.212E+02 -.182E+03 -.775E-01 0.251E+01 0.581E+01 0.133E-02 -.295E-02 0.344E-02
-.107E+01 -.707E+00 0.518E+03 0.120E+01 0.423E+00 -.521E+03 -.107E+00 0.215E+00 0.232E+01 0.116E-03 -.490E-03 -.384E-03
0.260E+02 -.282E+02 0.160E+03 -.240E+02 0.285E+02 -.170E+03 -.189E+01 0.744E-01 0.111E+02 -.244E-02 -.112E-02 -.217E-02
0.189E+00 -.156E+01 0.520E+03 -.219E+00 0.164E+01 -.523E+03 -.460E-02 -.868E-01 0.267E+01 -.264E-03 -.162E-02 -.125E-03
0.393E+01 -.895E+01 0.421E+03 -.388E+01 0.891E+01 -.423E+03 0.906E-02 -.447E-01 0.133E+01 -.344E-03 -.391E-02 0.406E-03
0.788E+01 -.101E+02 0.299E+03 -.767E+01 0.103E+02 -.299E+03 -.382E+00 -.226E+00 0.449E+00 -.120E-03 -.288E-02 0.619E-03
-.332E+01 -.957E+01 0.417E+03 0.327E+01 0.946E+01 -.418E+03 0.396E-01 0.804E-01 0.123E+01 -.113E-04 -.371E-02 0.837E-03
-.647E+01 -.972E+01 0.298E+03 0.533E+01 0.936E+01 -.297E+03 0.108E+01 0.553E+00 -.560E+00 0.221E-04 -.246E-02 0.687E-03
0.242E+01 -.239E+02 0.206E+03 -.320E+01 0.225E+02 -.214E+03 -.140E+00 0.127E+01 0.878E+01 0.192E-02 -.363E-02 -.224E-02
0.867E-01 -.614E+01 0.525E+03 -.984E-01 0.587E+01 -.527E+03 0.268E-01 0.246E+00 0.262E+01 -.171E-03 -.372E-02 0.454E-03
0.107E+02 -.421E+01 0.217E+03 -.114E+02 0.554E+01 -.226E+03 0.753E+00 -.106E+01 0.970E+01 -.760E-04 -.248E-02 -.362E-02
0.219E+01 -.469E+01 0.524E+03 -.214E+01 0.485E+01 -.527E+03 -.840E-01 -.719E-01 0.258E+01 0.179E-03 -.347E-02 0.755E-03
0.262E+01 0.254E+01 0.420E+03 -.266E+01 -.261E+01 -.422E+03 -.939E-03 -.115E-01 0.133E+01 0.481E-03 0.816E-03 -.243E-03
0.862E+01 -.148E+01 0.310E+03 -.758E+01 0.207E+01 -.309E+03 -.105E+01 -.340E+00 -.564E+00 0.300E-03 -.914E-03 -.811E-03
0.337E+01 -.471E+00 0.430E+03 -.338E+01 0.803E+00 -.432E+03 -.135E-01 -.242E+00 0.131E+01 -.423E-03 -.588E-03 -.252E-03
0.450E+01 -.929E+01 0.320E+03 -.462E+01 0.930E+01 -.319E+03 0.333E+00 -.335E+00 -.127E+01 -.192E-03 -.267E-02 -.125E-02
0.358E+01 0.201E+02 0.196E+03 -.451E+01 -.184E+02 -.204E+03 0.429E-01 -.339E+01 0.686E+01 -.102E-02 0.152E-02 0.535E-03
0.249E+01 0.754E+00 0.528E+03 -.254E+01 -.741E+00 -.531E+03 0.828E-01 -.905E-01 0.242E+01 0.984E-04 0.879E-04 0.115E-02
0.658E+01 0.347E+02 0.204E+03 -.585E+01 -.315E+02 -.210E+03 -.123E+01 -.403E+01 0.484E+01 0.787E-03 0.214E-02 -.853E-03
-.106E+01 0.188E+01 0.525E+03 0.103E+01 -.183E+01 -.528E+03 -.379E-01 0.731E-01 0.260E+01 0.320E-03 0.124E-02 0.836E-03
-.299E+01 0.741E+01 0.413E+03 0.301E+01 -.747E+01 -.415E+03 -.421E-01 0.119E+00 0.136E+01 0.858E-03 0.421E-02 0.762E-03
-.670E+01 0.118E+02 0.303E+03 0.689E+01 -.117E+02 -.303E+03 -.296E+00 0.229E+00 0.428E+00 0.292E-03 0.313E-02 -.243E-03
0.364E+01 0.816E+01 0.416E+03 -.370E+01 -.816E+01 -.418E+03 -.521E-01 0.380E-01 0.120E+01 0.323E-04 0.379E-02 0.119E-03
0.400E+01 0.650E+01 0.304E+03 -.414E+01 -.655E+01 -.304E+03 0.301E+00 -.243E+00 -.321E+00 0.107E-03 0.227E-02 -.477E-03
-.698E+01 -.320E+01 0.157E+03 0.654E+01 0.248E+01 -.164E+03 0.582E-01 0.114E+01 0.695E+01 -.147E-03 0.194E-02 0.492E-02
0.896E-01 0.484E+01 0.521E+03 -.993E-01 -.500E+01 -.523E+03 0.661E-01 0.383E-01 0.246E+01 0.337E-03 0.390E-02 0.301E-04
0.377E+01 0.334E+02 0.178E+03 -.129E+01 -.316E+02 -.186E+03 -.196E+01 -.279E+01 0.683E+01 0.910E-03 0.234E-02 0.321E-02
-.171E+01 0.467E+01 0.521E+03 0.171E+01 -.472E+01 -.524E+03 -.582E-01 0.104E+00 0.262E+01 0.926E-04 0.365E-02 -.939E-04
-.645E+01 0.620E+01 0.289E+03 0.561E+01 -.664E+01 -.288E+03 0.933E+00 0.219E+00 -.775E+00 0.342E-03 0.246E-02 0.207E-02
0.973E+00 0.155E+01 0.518E+03 -.106E+01 -.131E+01 -.521E+03 0.353E-01 -.173E+00 0.251E+01 0.208E-03 0.155E-02 -.334E-03
0.352E+01 -.228E+01 0.295E+03 -.285E+01 0.269E+01 -.295E+03 -.720E+00 -.111E+00 -.438E-01 0.316E-03 -.158E-02 0.216E-02
-.146E+01 -.500E+01 0.520E+03 0.144E+01 0.483E+01 -.523E+03 -.463E-01 0.255E+00 0.261E+01 0.730E-04 -.352E-02 0.198E-03
-.890E+01 -.171E+02 0.314E+03 0.855E+01 0.167E+02 -.313E+03 0.408E-01 0.807E+00 -.222E+00 0.203E-03 -.302E-02 0.376E-03
-.847E+00 -.209E+01 0.530E+03 0.859E+00 0.231E+01 -.533E+03 -.170E-01 -.163E+00 0.281E+01 -.252E-03 -.146E-02 0.994E-03
0.873E+01 0.118E+02 0.326E+03 -.761E+01 -.116E+02 -.327E+03 -.103E+01 -.362E+00 0.479E+00 -.138E-03 0.131E-02 -.120E-02
0.213E+01 0.548E+01 0.526E+03 -.206E+01 -.514E+01 -.528E+03 -.823E-01 -.267E+00 0.228E+01 -.320E-03 0.345E-02 0.327E-03
0.124E+02 0.110E+02 0.294E+03 -.112E+02 -.104E+02 -.294E+03 -.122E+01 -.413E+00 0.474E-02 -.737E-04 0.315E-02 0.124E-02
-.128E+02 0.477E+02 -.386E+03 0.205E+02 -.700E+02 0.397E+03 -.810E+01 0.231E+02 -.109E+02 0.159E-02 -.435E-02 0.160E-02
0.505E+02 -.521E+02 -.327E+03 -.690E+02 0.587E+02 0.310E+03 0.178E+02 -.506E+01 0.174E+02 0.157E-02 0.123E-02 -.138E-03
-.687E+02 0.316E+02 -.326E+03 0.860E+02 -.354E+02 0.333E+03 -.170E+02 0.411E+01 -.684E+01 0.192E-02 0.212E-02 0.181E-02
0.379E+02 0.658E+02 -.261E+03 -.521E+02 -.698E+02 0.248E+03 0.139E+02 0.362E+01 0.123E+02 0.142E-02 0.217E-02 0.271E-03
-.121E+02 -.264E+00 -.448E+03 0.164E+02 0.116E+02 0.462E+03 -.484E+01 -.109E+02 -.145E+02 0.585E-03 0.384E-02 0.240E-02
-.302E+02 0.610E+02 -.315E+03 0.351E+02 -.771E+02 0.298E+03 -.620E+01 0.151E+02 0.168E+02 -.136E-02 0.510E-02 -.126E-03
0.137E+02 0.524E+01 -.393E+03 -.262E+02 -.118E+02 0.405E+03 0.123E+02 0.592E+01 -.126E+02 -.205E-02 0.500E-03 0.124E-02
-.448E+02 -.630E+02 -.286E+03 0.593E+02 0.847E+02 0.293E+03 -.144E+02 -.216E+02 -.666E+01 0.631E-03 0.260E-02 -.455E-03
-.636E+01 0.511E+02 -.218E+03 0.116E+02 -.684E+02 0.207E+03 -.530E+01 0.177E+02 0.101E+02 0.144E-02 -.237E-02 -.853E-03
-.130E+02 -.871E+02 -.347E+03 0.818E+01 0.922E+02 0.354E+03 0.446E+01 -.494E+01 -.666E+01 -.138E-04 -.391E-02 -.166E-03
-.496E+02 -.685E+02 -.296E+03 0.590E+02 0.812E+02 0.277E+03 -.814E+01 -.127E+02 0.186E+02 -.119E-02 -.159E-02 -.219E-02
-.275E+02 0.142E+02 -.265E+03 0.341E+02 -.847E+01 0.258E+03 -.596E+01 -.494E+01 0.640E+01 -.320E-03 -.295E-02 0.770E-03
0.485E+02 -.372E+02 -.245E+03 -.505E+02 0.346E+02 0.246E+03 0.196E+01 0.258E+01 -.954E+00 0.616E-03 -.335E-02 -.353E-03
-.521E+01 -.496E+02 -.305E+03 0.651E+01 0.484E+02 0.307E+03 -.199E+01 0.123E+01 -.190E+01 0.456E-03 -.257E-02 0.110E-02
-.551E+02 -.100E+03 -.318E+03 0.658E+02 0.112E+03 0.303E+03 -.983E+01 -.120E+02 0.155E+02 0.348E-02 -.260E-02 -.787E-03
-.365E+02 0.583E+02 -.230E+03 0.468E+02 -.734E+02 0.225E+03 -.102E+02 0.156E+02 0.331E+01 -.106E-02 -.123E-02 0.164E-02
0.547E+02 -.402E+01 -.348E+03 -.703E+02 0.604E+01 0.333E+03 0.152E+02 -.202E+01 0.145E+02 -.115E-02 0.249E-02 0.487E-03
-.213E+02 -.303E+02 -.290E+03 0.310E+02 0.435E+02 0.279E+03 -.948E+01 -.129E+02 0.107E+02 0.121E-03 -.545E-03 0.124E-02
-.652E+02 0.943E+02 -.292E+03 0.781E+02 -.108E+03 0.288E+03 -.122E+02 0.138E+02 0.437E+01 0.314E-03 0.274E-02 0.774E-03
0.528E+02 0.185E+02 -.212E+03 -.734E+02 -.143E+02 0.203E+03 0.209E+02 -.449E+01 0.758E+01 -.156E-02 0.363E-02 0.973E-03
-.563E+02 0.582E+02 -.280E+03 0.685E+02 -.602E+02 0.284E+03 -.124E+02 0.225E+01 -.509E+01 -.917E-03 0.279E-02 0.660E-03
0.450E+02 0.603E+02 -.992E+02 -.503E+02 -.763E+02 0.913E+02 0.534E+01 0.168E+02 0.725E+01 0.133E-02 0.650E-03 0.821E-03
-.180E+02 -.585E+01 -.171E+03 0.158E+02 -.431E+01 0.171E+03 0.225E+01 0.933E+01 -.650E+00 0.139E-02 -.245E-02 -.126E-02
-.105E+03 -.537E+02 -.174E+03 0.130E+03 0.682E+02 0.180E+03 -.259E+02 -.140E+02 -.445E+01 0.204E-02 0.268E-02 -.232E-03
0.475E+01 0.906E+02 -.288E+03 -.886E+00 -.106E+03 0.267E+03 -.491E+01 0.139E+02 0.203E+02 -.535E-03 0.204E-02 -.895E-03
0.960E+02 0.145E+02 -.360E+03 -.122E+03 -.124E+02 0.368E+03 0.262E+02 -.309E+01 -.897E+01 -.124E-02 0.132E-02 -.296E-03
0.647E+02 0.809E+02 -.253E+03 -.630E+02 -.101E+03 0.247E+03 -.122E+01 0.202E+02 0.469E+01 -.102E-02 -.112E-02 -.182E-02
0.551E+02 -.113E+03 -.227E+03 -.691E+02 0.123E+03 0.226E+03 0.139E+02 -.102E+02 0.357E+00 -.877E-03 -.225E-02 -.463E-03
-.325E+02 -.357E+02 -.235E+03 0.426E+02 0.484E+02 0.222E+03 -.989E+01 -.118E+02 0.123E+02 0.157E-03 -.248E-02 -.105E-02
0.420E+02 0.193E+02 -.449E+03 -.465E+02 -.319E+02 0.464E+03 0.293E+01 0.131E+02 -.153E+02 -.117E-02 -.423E-02 0.142E-02
0.345E+02 -.176E+02 -.320E+03 -.509E+02 0.193E+02 0.303E+03 0.154E+02 -.904E+00 0.160E+02 0.694E-03 -.157E-02 0.157E-02
-.740E+01 -.452E+02 -.326E+03 0.991E+01 0.552E+02 0.318E+03 -.178E+01 -.960E+01 0.811E+01 -.292E-02 -.271E-02 0.105E-02
-.225E+02 -.258E+02 -.244E+03 0.335E+02 0.325E+02 0.245E+03 -.104E+02 -.684E+01 -.272E+01 -.152E-02 0.982E-03 0.185E-02
0.847E+02 0.662E+02 -.315E+03 -.100E+03 -.675E+02 0.308E+03 0.151E+02 0.757E+00 0.714E+01 -.898E-03 0.373E-02 0.146E-02
0.170E+02 -.504E+02 -.328E+03 -.199E+02 0.675E+02 0.336E+03 0.232E+01 -.166E+02 -.709E+01 0.868E-03 0.728E-03 0.162E-02
-.135E+02 -.110E+02 -.190E+03 0.236E+02 0.208E+02 0.183E+03 -.103E+02 -.992E+01 0.599E+01 -.155E-03 0.217E-02 0.112E-02
-.102E+03 0.166E+03 -.699E+03 0.107E+03 -.191E+03 0.702E+03 -.550E+01 0.254E+02 -.180E+01 0.123E-03 0.931E-03 0.116E-01
0.187E+01 0.198E+02 -.394E+03 -.354E+01 -.172E+02 0.394E+03 0.203E+01 -.264E+01 -.172E+01 0.128E-02 0.391E-03 -.157E-02
-.243E+02 -.143E+02 -.400E+03 0.212E+02 0.929E+01 0.395E+03 0.456E+01 0.618E+01 0.569E+01 0.192E-04 0.330E-02 0.192E-03
-.569E+01 -.252E+02 -.416E+03 0.750E+01 0.219E+02 0.409E+03 -.229E+01 0.369E+01 0.819E+01 0.182E-03 -.164E-02 -.208E-02
-.662E+00 0.108E+02 -.409E+03 0.265E+01 -.812E+01 0.403E+03 -.183E+01 -.425E+01 0.613E+01 -.301E-03 -.153E-02 -.209E-02
0.118E+02 -.394E+02 -.400E+03 -.870E+01 0.382E+02 0.395E+03 -.399E+01 0.168E+01 0.528E+01 0.223E-02 -.259E-02 0.152E-02
0.860E+01 0.137E+01 -.362E+03 -.994E+01 0.204E+01 0.358E+03 0.924E+00 -.401E+01 0.524E+01 0.251E-02 -.116E-02 0.157E-03
0.938E+01 0.190E+02 -.389E+03 -.756E+01 -.182E+02 0.385E+03 -.196E+01 -.170E+01 0.367E+01 -.154E-02 0.329E-03 -.977E-03
0.684E+00 0.929E-01 -.384E+03 -.137E+01 -.202E+01 0.379E+03 0.836E+00 0.273E+01 0.732E+01 0.527E-03 0.740E-03 -.679E-03
0.294E+01 0.374E+02 -.394E+03 -.327E+01 -.378E+02 0.393E+03 -.567E+00 -.210E+00 0.620E+00 -.142E-02 0.216E-02 0.583E-03
-.162E+02 0.162E+02 -.322E+03 0.209E+02 -.189E+02 0.311E+03 -.511E+01 0.327E+01 0.113E+02 -.213E-02 0.303E-02 0.126E-02
-.367E+02 -.872E+02 -.258E+03 0.355E+02 0.790E+02 0.258E+03 0.293E+01 0.926E+01 -.103E+01 0.118E-02 -.146E-02 0.330E-02
-.174E+02 0.134E+01 -.335E+03 0.187E+02 0.140E+01 0.330E+03 -.141E+01 -.372E+01 0.588E+01 0.683E-03 -.965E-03 -.518E-03
-.295E+01 0.154E+02 -.388E+03 -.166E+00 -.216E+02 0.382E+03 0.478E+01 0.641E+01 0.611E+01 0.347E-03 0.196E-02 -.342E-03
0.241E+02 0.143E+02 -.250E+03 -.242E+02 -.117E+02 0.251E+03 0.612E+00 -.307E+01 -.229E+01 -.355E-03 -.119E-02 0.103E-02
0.262E+02 -.361E+02 -.417E+03 -.266E+02 0.353E+02 0.414E+03 0.399E+00 0.137E+01 0.339E+01 0.379E-03 -.152E-02 0.870E-03
0.123E+02 -.123E+02 -.309E+03 -.118E+02 0.141E+02 0.304E+03 -.241E+00 -.260E+01 0.469E+01 -.111E-02 -.409E-03 0.122E-02
-.594E+01 -.599E+01 -.413E+03 0.611E+01 0.947E+01 0.405E+03 0.212E+00 -.494E+01 0.743E+01 -.173E-02 -.237E-02 -.985E-03
-.270E+01 -.466E+01 -.380E+03 0.113E+01 0.101E+01 0.374E+03 0.205E+01 0.412E+01 0.745E+01 0.570E-03 -.829E-03 -.991E-04
0.141E+02 0.195E+02 -.375E+03 -.141E+02 -.181E+02 0.376E+03 0.734E-01 -.135E+01 -.186E+01 -.130E-03 0.211E-02 0.145E-03
0.869E+01 0.162E+02 -.420E+03 -.875E+01 -.163E+02 0.415E+03 -.539E-01 0.535E+00 0.568E+01 0.491E-03 0.137E-02 -.552E-03
-.142E+01 -.422E+01 -.353E+03 0.475E+00 0.206E+01 0.346E+03 0.803E+00 0.280E+01 0.761E+01 -.974E-03 0.296E-02 -.548E-03
0.610E+01 0.117E+02 -.392E+03 -.402E+01 -.150E+02 0.384E+03 -.197E+01 0.383E+01 0.998E+01 0.518E-03 0.110E-02 -.167E-03
-.225E+01 0.509E+01 -.353E+03 0.270E+01 -.723E+00 0.345E+03 0.179E+00 -.441E+01 0.921E+01 -.303E-02 -.106E-02 -.147E-02
-.134E+02 -.474E+00 -.342E+03 0.108E+02 0.412E+01 0.339E+03 0.465E+01 -.455E+01 0.320E+01 0.107E-02 -.242E-02 -.188E-02
-.440E+01 -.455E+00 -.260E+03 0.441E+01 0.441E+00 0.260E+03 -.234E-01 0.122E-01 -.131E+00 -.212E-02 -.526E-03 -.576E-02
0.136E+03 -.423E+02 -.581E+03 -.138E+03 0.430E+02 0.582E+03 0.295E+01 -.161E+01 0.795E-01 0.734E-02 -.272E-02 0.473E-02
0.973E+01 -.487E+02 -.514E+03 -.817E+01 0.513E+02 0.522E+03 0.140E+01 -.141E+01 -.541E+01 0.519E-02 -.379E-02 0.684E-02
-.107E+03 0.475E+01 -.635E+03 0.107E+03 -.387E+01 0.637E+03 -.636E+01 0.252E+01 -.222E+01 -.163E-03 -.379E-03 0.696E-02
0.435E+02 -.298E+02 -.663E+02 -.480E+02 0.328E+02 0.664E+02 0.457E+01 -.299E+01 -.129E+00 -.150E-04 -.490E-03 -.152E-02
0.989E+01 0.503E+02 -.766E+02 -.110E+02 -.553E+02 0.782E+02 0.111E+01 0.510E+01 -.168E+01 -.362E-03 0.381E-03 -.141E-02
-.211E+02 0.119E+01 -.295E+02 0.230E+02 -.133E+01 0.245E+02 -.197E+01 0.139E+00 0.508E+01 -.105E-02 -.169E-03 -.131E-02
0.416E+02 0.547E+02 -.153E+03 -.437E+02 -.591E+02 0.154E+03 0.143E+01 0.505E+01 -.104E+01 0.192E-02 -.280E-03 0.124E-02
0.542E+02 -.409E+02 -.123E+03 -.581E+02 0.441E+02 0.120E+03 0.394E+01 -.337E+01 0.224E+01 0.115E-02 -.492E-03 0.635E-03
0.866E+01 -.353E+02 -.184E+03 -.799E+01 0.370E+02 0.188E+03 -.167E+01 -.194E+01 -.433E+01 0.215E-02 -.998E-03 0.144E-02
-.103E+02 -.642E+02 -.117E+03 0.107E+02 0.665E+02 0.118E+03 -.392E+00 -.343E+01 0.402E+00 0.322E-03 -.146E-02 0.157E-02
0.313E+02 0.127E+02 -.115E+03 -.311E+02 -.133E+02 0.117E+03 -.594E+00 0.577E+00 -.218E+01 0.110E-02 -.511E-04 0.117E-02
-.368E+02 -.222E+02 -.878E+02 0.405E+02 0.244E+02 0.911E+02 -.373E+01 -.224E+01 -.334E+01 -.647E-03 -.282E-03 -.112E-02
-.188E+02 -.582E+02 -.162E+03 0.197E+02 0.619E+02 0.164E+03 0.314E+00 -.485E+01 -.165E+01 0.450E-03 -.141E-02 0.158E-02
0.234E+02 0.430E+02 -.174E+03 -.255E+02 -.456E+02 0.177E+03 0.387E+01 0.258E+01 -.198E+01 0.129E-02 0.167E-03 0.141E-02
-.661E+02 0.362E+02 -.134E+03 0.754E+02 -.423E+02 0.131E+03 -.553E+01 0.433E+01 0.288E+01 -.780E-03 0.258E-03 0.164E-02
-----------------------------------------------------------------------------------------------
0.320E+02 -.284E+02 -.388E+03 -.128E-12 0.362E-12 0.966E-12 -.321E+02 0.284E+02 0.388E+03 0.181E-01 -.141E-01 0.830E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.873853 -0.926314 -0.361197
-2.39143 18.28492 10.79530 0.112993 -0.737657 1.559417
8.90215 15.88120 8.06106 0.041373 0.017109 -0.010484
0.13751 17.08306 8.06106 -0.098482 0.131780 -0.107964
-0.53805 18.88584 9.42818 0.301266 -0.513171 -0.026392
-1.04031 14.67935 10.79530 -0.366521 -0.348278 -0.029740
-1.71587 16.48213 6.69394 0.045145 -0.038983 -0.063156
7.72433 13.47749 10.79530 -0.120601 -1.116169 0.136808
6.54652 11.07378 8.06106 0.138114 0.122004 -0.070142
10.25328 12.27563 8.06106 -0.019601 0.028062 -0.093905
9.57771 14.07842 9.42818 0.019389 -0.233023 0.419362
9.07546 9.87192 10.79530 -0.857951 0.202391 -1.298062
8.39990 11.67470 6.69394 0.038325 -0.156676 0.002537
5.36870 8.67006 10.79530 -2.339623 -0.037091 -2.290623
4.19088 6.26635 8.06106 -0.068324 -0.185515 -0.146859
7.89764 7.46821 8.06106 0.021913 -0.064321 0.026621
7.22208 9.27099 9.42818 0.229281 0.407255 -0.260660
6.71982 5.06449 10.79530 -0.703217 0.162715 0.536028
6.04426 6.86728 6.69394 -0.026549 -0.017125 -0.019662
3.01306 3.86264 10.79530 0.226421 0.705560 1.913387
1.83524 1.45892 8.06106 -0.095150 -0.161389 0.065783
5.54200 2.66078 8.06106 0.030140 0.069048 -0.019321
4.86644 4.46357 9.42818 0.128464 -0.022694 -0.188653
3.68862 2.05985 6.69394 0.040838 -0.084538 -0.048006
3.84427 18.28492 8.06106 0.130896 0.007083 -0.022258
6.21756 0.85800 9.42818 -0.144181 0.340497 0.208669
10.59988 0.25707 8.06106 0.026126 -0.026837 -0.110026
6.37321 17.08306 10.79530 0.070292 0.542435 -0.997924
5.69765 18.88584 6.69394 0.023751 -0.069632 -0.017405
2.66645 15.88120 10.79530 0.093711 0.389620 1.137399
1.99089 17.68399 6.69394 -0.033638 -0.003430 -0.092108
1.48863 13.47749 8.06106 0.057600 -0.095773 -0.005424
0.81307 15.28027 9.42818 -0.176916 -0.057110 0.239999
5.19539 14.67935 8.06106 -0.008885 -0.028370 -0.020069
4.51983 16.48213 9.42818 -0.056176 0.191768 -0.014064
4.01758 12.27563 10.79530 -0.913909 -0.180982 1.327493
3.34201 14.07842 6.69394 0.015617 -0.027910 -0.117866
0.31082 11.07378 10.79530 0.048198 0.268105 1.290430
-0.36475 12.87656 6.69394 -0.026634 0.077327 -0.088960
-0.86700 8.67006 8.06106 -0.044110 -0.072634 -0.011702
-1.54256 10.47285 9.42818 -0.010673 0.249747 0.128041
2.83976 9.87192 8.06106 -0.029243 0.088773 0.054600
2.16420 11.67470 9.42818 0.212789 -0.321896 -0.058988
1.66194 7.46821 10.79530 -0.893760 -1.705910 -1.409513
0.98638 9.27099 6.69394 0.028949 -0.078078 -0.051819
10.42658 6.26635 10.79530 -0.509728 -0.874658 -1.530597
9.75102 8.06914 6.69394 -0.068464 0.130206 -0.119066
9.24876 3.86264 8.06106 -0.016474 0.061451 -0.006171
8.57320 5.66542 9.42818 -0.104255 0.296034 0.538196
0.48412 5.06449 8.06106 -0.103376 0.045123 -0.087391
-0.19144 6.86728 9.42818 0.163549 -0.294703 0.386826
11.77770 2.66078 10.79530 -0.389464 0.427043 -0.040053
11.10214 4.46357 6.69394 0.057528 -0.115940 -0.059888
8.07094 1.45892 10.79530 0.511536 -1.003590 -0.927045
7.39538 3.26171 6.69394 -0.048778 0.059969 -0.111309
9.92432 2.05985 9.42818 0.092084 -0.220391 0.267706
-0.01814 0.85800 6.69394 -0.046588 0.070746 -0.114511
8.22659 17.68399 9.42818 -0.049727 0.297600 0.232677
7.04877 15.28027 6.69394 -0.070284 0.075689 -0.082838
5.87095 12.87656 9.42818 -0.308753 0.396424 0.127418
4.69314 10.47285 6.69394 -0.005341 0.054023 -0.121745
3.51532 8.06914 9.42818 0.088639 -0.179865 -0.192151
2.33750 5.66542 6.69394 -0.015121 0.081960 -0.013493
1.15968 3.26171 9.42818 0.011596 0.110327 0.303398
6.58238 16.36370 12.34626 -0.448817 0.778876 -0.224713
7.56289 18.87555 12.31177 -0.689508 1.517474 0.071326
8.78484 2.02586 12.19949 0.310423 0.255381 0.415320
9.99624 4.61495 12.18805 -0.295465 -0.368768 -0.603339
11.55439 2.38844 12.51375 -0.536955 0.417965 -0.521406
8.20335 6.78554 12.34886 -1.264617 -0.907066 0.098168
9.20152 9.37737 12.41498 -0.167675 -0.642702 0.152855
10.68980 7.15397 12.17471 0.202810 0.119117 0.285809
7.45181 11.80255 12.08459 -0.023576 0.423434 -1.645746
8.29460 14.12755 12.27888 -0.308384 0.209015 -0.046823
9.88477 11.98079 12.28791 1.184476 0.060501 -0.079524
9.28045 16.94466 12.12844 0.627708 0.794917 -1.052084
3.07484 13.17945 12.05638 0.018629 -0.042109 -0.666616
3.79401 15.73213 12.14172 -0.686131 0.017638 -0.270802
5.49819 13.62005 12.28058 0.867221 0.254116 0.332053
2.08065 18.16803 11.98428 0.056780 0.499776 -1.396887
6.37117 1.34144 12.29680 -0.361360 0.006229 0.394436
4.86101 18.41925 12.19395 0.203175 0.210479 -0.306952
4.28023 3.65259 12.16538 0.672359 0.407077 0.411497
5.66293 6.03106 12.08164 0.298702 -0.259307 -0.922327
7.03955 4.04761 12.12967 -0.228062 0.248298 -0.644002
3.86452 8.54044 11.99611 0.107860 0.840022 -0.637117
4.65999 11.11705 11.98059 0.014552 -0.831608 -0.045403
6.49489 8.68483 11.93320 -0.752269 0.523104 2.427699
0.07778 5.26773 12.29931 -1.044739 -0.944449 -0.162841
1.05814 7.76405 12.41230 0.657896 -1.053632 -0.398903
-0.57386 10.12697 12.13872 0.468104 -0.272818 -0.801024
0.29685 12.43916 12.03625 -0.032650 -0.078736 -0.982340
1.76035 10.43651 12.20106 0.192551 0.858943 -0.039384
-1.30448 14.76365 12.50058 -1.541573 0.478989 -0.295877
-0.52651 17.31429 12.29045 -1.012031 0.798283 -0.646568
1.20666 15.22756 12.23566 0.738745 0.367583 0.344111
0.76619 0.30833 12.00113 0.553484 -0.179964 -1.047065
2.01338 2.99580 12.22324 -0.403486 -0.526101 0.328316
3.53301 0.77111 12.15641 -0.604486 0.485369 0.974197
2.63089 5.56723 12.03306 -0.169768 -0.089329 -1.130187
4.86339 8.21614 14.27086 -0.291712 0.239840 1.226668
9.85962 3.16274 13.33470 0.355488 0.004480 -1.411706
9.29834 7.65631 13.25941 1.517515 1.150245 0.600021
8.59434 12.55777 13.22950 -0.487811 0.397159 0.669488
7.87471 17.48999 13.21332 0.162559 -1.535415 0.574214
4.16446 14.23418 13.16181 -0.867135 0.444489 -0.024664
4.91511 16.87653 12.97941 -0.406130 -0.599144 0.975780
3.40531 19.01914 13.11548 -0.143192 -0.899785 -0.949706
7.29242 2.56473 13.05717 0.155904 0.800361 1.400814
5.58516 4.59220 13.23159 -0.897295 -0.603090 -0.664449
6.64033 7.21003 12.89227 -0.397456 0.591195 0.540638
4.61030 9.57372 13.21206 1.749704 1.092297 -1.102206
5.93594 12.07368 12.89910 -0.126035 -0.981912 0.521568
1.24466 6.04293 13.21208 1.663581 0.271859 -0.025842
2.23615 8.94852 12.83838 0.422382 -0.405004 -1.296482
0.47802 11.06424 13.32950 -0.074746 0.635046 0.854519
1.46859 13.58679 12.75293 0.246115 -0.779189 -0.283135
-0.12486 15.96781 13.24903 0.385352 -1.460893 -0.102706
0.60582 18.37464 12.99056 0.483272 0.476043 1.278402
2.03124 1.40889 13.15437 0.006527 0.072723 -1.504751
2.93241 4.14905 13.27572 -0.111357 0.450205 0.621279
11.81905 0.68705 12.94185 -0.139596 0.647711 0.648704
11.08378 5.57719 13.10836 0.111639 0.507915 1.646550
10.43065 10.52880 12.95772 0.634234 -0.045116 1.181924
9.21040 15.44293 12.97890 1.977363 -0.902353 0.266951
6.60160 9.21646 22.53054 -0.007699 -0.002585 -0.016464
2.69618 9.52041 16.02400 1.274994 -0.958221 1.005197
4.05823 9.28945 15.30554 2.968416 1.179151 1.842495
5.03558 8.99500 16.57813 -6.603546 3.404572 -0.409598
5.68213 9.81766 22.55415 0.050397 -0.031969 -0.000827
6.37905 8.19412 22.86533 0.012745 0.050030 -0.016116
6.99649 9.18883 21.50524 -0.020649 0.001574 0.056513
2.38454 8.47184 16.24209 -0.688588 0.649243 0.095107
1.94061 10.16271 15.55521 -0.014544 -0.204613 -0.200335
3.07965 9.96452 17.00012 -0.996158 -0.180571 -0.744851
4.28400 10.39674 14.73307 -0.010781 -1.082918 1.326493
2.86229 8.83797 14.21368 -0.409212 0.034776 -0.223035
7.34869 9.66552 23.19834 -0.026944 -0.017141 -0.024319
4.99957 10.05234 16.96994 1.275955 -1.199691 0.542192
4.18351 8.40962 17.04298 1.812045 0.012062 0.696456
5.78895 8.44766 16.22937 3.740598 -1.706585 -0.682224
-----------------------------------------------------------------------------------
total drift: -0.109357 0.015525 0.019092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -762.4843080219 eV
energy without entropy= -762.5222306318 energy(sigma->0) = -762.49694889
d Force = 0.5711974E+00[-0.267E-01, 0.117E+01] d Energy = 0.5767224E+00-0.553E-02
d Force =-0.1392903E+02[-0.144E+02,-0.135E+02] d Ewald =-0.1388477E+02-0.443E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.2031124E+01 (-0.1640342E+03)
number of electron 578.0000083 magnetization
augmentation part 8.4983110 magnetization
free energy = -0.760453182462E+03 energy without entropy= -0.760479884395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.6525054E+01 (-0.7415059E+01)
number of electron 578.0000080 magnetization
augmentation part 8.7916197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6923
0.6923
free energy = -0.766978235970E+03 energy without entropy= -0.767019936305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.5656836E+00 (-0.1736379E+00)
number of electron 578.0000079 magnetization
augmentation part 8.7467028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0703
1.0703 1.0703
free energy = -0.766412552362E+03 energy without entropy= -0.766441609590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.4387642E-01 (-0.1978444E+00)
number of electron 578.0000076 magnetization
augmentation part 8.5384106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
1.1951 1.1951 0.4730
free energy = -0.766456428782E+03 energy without entropy= -0.766526679055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.2442904E+00 (-0.1456544E+00)
number of electron 578.0000075 magnetization
augmentation part 8.4361660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
1.2114 1.2114 0.6728 0.4104
free energy = -0.766212138383E+03 energy without entropy= -0.766242575003E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.2499759E-01 (-0.1708882E-01)
number of electron 578.0000075 magnetization
augmentation part 8.4802535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
1.8496 1.0026 1.0026 0.9463 0.3675
free energy = -0.766187140789E+03 energy without entropy= -0.766219058788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.2477462E-02 (-0.1525396E-01)
number of electron 578.0000076 magnetization
augmentation part 8.5005085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
2.0646 0.9995 0.9995 0.9127 0.6002 0.3704
free energy = -0.766189618252E+03 energy without entropy= -0.766220577460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.1479358E-02 (-0.4583245E-02)
number of electron 578.0000076 magnetization
augmentation part 8.5209943 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
2.2418 0.9659 0.9659 0.8672 0.8672 0.3718 0.5806
free energy = -0.766188138893E+03 energy without entropy= -0.766217951038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.8555255E-03 (-0.8374917E-03)
number of electron 578.0000076 magnetization
augmentation part 8.5250756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0086
2.3776 1.0396 1.0396 1.0649 1.0649 0.6701 0.3670 0.4447
free energy = -0.766187283368E+03 energy without entropy= -0.766216937765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.2862253E-03 (-0.8246784E-03)
number of electron 578.0000076 magnetization
augmentation part 8.5269824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
2.3936 1.1676 1.1676 0.9493 0.9493 0.7462 0.7462 0.3662 0.4128
free energy = -0.766186997143E+03 energy without entropy= -0.766217063200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.9478767E-04 (-0.1845168E-03)
number of electron 578.0000076 magnetization
augmentation part 8.5180770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.4949 1.3411 1.3411 0.8470 0.8470 0.8790 0.8790 0.6313 0.3668 0.4246
free energy = -0.766187091930E+03 energy without entropy= -0.766217032501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.6442511E-04 (-0.5277981E-04)
number of electron 578.0000076 magnetization
augmentation part 8.5170883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
2.5759 1.7705 0.9449 0.9449 1.1492 0.8548 0.7451 0.7451 0.6208 0.3669
0.4436
free energy = -0.766187027505E+03 energy without entropy= -0.766217050370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.7615396E-05 (-0.6892432E-04)
number of electron 578.0000076 magnetization
augmentation part 8.5200368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
2.5641 1.8202 0.9556 0.9556 1.1195 0.8070 0.8070 0.6919 0.6919 0.3668
0.4907 0.4358
free energy = -0.766187019890E+03 energy without entropy= -0.766216947877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.3104819E-04 (-0.1919166E-04)
number of electron 578.0000076 magnetization
augmentation part 8.5203396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.5694 1.7985 1.2033 0.9018 0.9018 0.8819 0.8819 0.8989 0.8989 0.5885
0.4378 0.3670 0.3874
free energy = -0.766187050938E+03 energy without entropy= -0.766216946842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.4309803E-04 (-0.3269686E-05)
number of electron 578.0000076 magnetization
augmentation part 8.5206782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
2.5854 1.7850 1.3265 0.9370 0.9370 1.0667 1.0667 0.7352 0.7352 0.7261
0.6304 0.3669 0.4465 0.4101
free energy = -0.766187094036E+03 energy without entropy= -0.766216994803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 16) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.4504821E-04 (-0.1594881E-05)
number of electron 578.0000076 magnetization
augmentation part 8.5208368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.6220 1.8452 1.8009 0.9384 0.9384 1.0966 0.8449 0.8449 0.8732 0.8732
0.7715 0.5960 0.3669 0.4420 0.4196
free energy = -0.766187139084E+03 energy without entropy= -0.766217046980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 17) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.5938357E-04 (-0.1586412E-05)
number of electron 578.0000076 magnetization
augmentation part 8.5208439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.8446 2.4442 1.7309 0.9388 0.9388 1.1996 0.9778 0.9778 0.7478 0.7478
0.8081 0.6387 0.6387 0.3669 0.4298 0.4442
free energy = -0.766187198468E+03 energy without entropy= -0.766217096678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 18) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.5129498E-04 (-0.8894358E-06)
number of electron 578.0000076 magnetization
augmentation part 8.5208223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
3.1756 2.5121 1.6446 1.2408 0.9539 0.9539 1.0283 1.0283 0.8357 0.8357
0.7407 0.7407 0.6148 0.3669 0.5349 0.4322 0.4550
free energy = -0.766187249763E+03 energy without entropy= -0.766217149869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 19) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.3575563E-04 (-0.4374350E-06)
number of electron 578.0000076 magnetization
augmentation part 8.5207831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
3.6479 2.5847 1.6639 1.2522 1.2522 0.9507 0.9507 1.2108 0.9400 0.9400
0.7812 0.7812 0.7746 0.6026 0.3669 0.4324 0.4986 0.4688
free energy = -0.766187285518E+03 energy without entropy= -0.766217183257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 20) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.4658309E-04 (-0.6865227E-06)
number of electron 578.0000076 magnetization
augmentation part 8.5206660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1472
4.0726 2.6279 1.6328 1.6328 1.2389 1.2389 0.9566 0.9566 0.9735 0.8013
0.8013 0.8330 0.8330 0.8262 0.6091 0.3669 0.4325 0.4881 0.4749
free energy = -0.766187332102E+03 energy without entropy= -0.766217224884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 21) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2389756E-04 (-0.3005092E-06)
number of electron 578.0000076 magnetization
augmentation part 8.5206228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
4.7175 2.6501 1.9266 1.9266 1.2121 1.2121 0.9513 0.9513 0.9115 0.9115
0.9523 0.9523 0.7758 0.7758 0.7833 0.6187 0.3669 0.4325 0.4802 0.4802
free energy = -0.766187355999E+03 energy without entropy= -0.766217252725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 22) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1877966E-04 (-0.1398369E-06)
number of electron 578.0000076 magnetization
augmentation part 8.5206181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
5.2665 2.6999 2.3490 1.8645 1.3508 1.3508 0.9489 0.9489 1.0632 0.9147
0.9147 0.9335 0.9335 0.7691 0.7691 0.7687 0.6140 0.3669 0.4325 0.4807
0.4807
free energy = -0.766187374779E+03 energy without entropy= -0.766217270446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 23) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1422894E-04 (-0.1394931E-06)
number of electron 578.0000076 magnetization
augmentation part 8.5206068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
5.7535 2.8263 2.4132 1.8369 1.2904 1.2904 0.9484 0.9484 1.1376 1.1376
0.9957 0.9957 0.8614 0.8614 0.7881 0.7881 0.7424 0.6179 0.3669 0.4325
0.4805 0.4805
free energy = -0.766187389008E+03 energy without entropy= -0.766217284669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 24) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7088081E-05 (-0.5305248E-07)
number of electron 578.0000076 magnetization
augmentation part 8.5206068 magnetization
free energy = -0.766187396096E+03 energy without entropy= -0.766217291111E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6557 2 -92.5466 3 -91.0926 4 -91.0244 5 -91.1682
6 -92.7433 7 -91.2363 8 -92.7422 9 -91.0799 10 -91.0482
11 -91.3125 12 -92.8010 13 -91.2913 14 -92.9471 15 -91.0228
16 -91.0867 17 -91.3547 18 -92.5283 19 -91.2690 20 -92.7899
21 -91.0687 22 -90.9766 23 -91.0761 24 -91.2790 25 -91.0734
26 -91.3993 27 -91.0226 28 -92.8130 29 -91.2684 30 -93.0840
31 -91.2150 32 -91.0784 33 -91.5558 34 -91.0020 35 -91.2826
36 -92.6309 37 -91.2260 38 -92.7038 39 -91.2446 40 -91.1041
41 -91.2935 42 -91.0154 43 -91.1088 44 -92.8957 45 -91.2934
46 -92.7753 47 -91.2769 48 -91.1079 49 -91.3772 50 -91.0656
51 -91.2874 52 -92.7808 53 -91.2559 54 -92.8671 55 -91.2496
56 -91.2886 57 -91.2353 58 -91.3495 59 -91.2823 60 -91.3014
61 -91.2275 62 -91.4829 63 -91.2626 64 -91.3972 65 -79.3181
66 -77.5567 67 -79.0143 68 -77.9502 69 -79.3131 70 -77.8404
71 -79.5821 72 -79.1097 73 -78.1850 74 -79.1527 75 -77.3402
76 -78.1787 77 -79.1664 78 -79.3782 79 -77.4873 80 -78.9522
81 -78.0754 82 -77.8407 83 -78.0649 84 -78.9293 85 -78.8845
86 -78.8177 87 -79.0927 88 -79.5539 89 -77.2047 90 -79.8633
91 -78.3097 92 -78.8090 93 -78.1417 94 -79.2800 95 -77.4620
96 -78.5344 97 -79.0570 98 -78.2151 99 -79.1530 100 -78.0923
101 -78.2618 102 -83.0171 103 -82.8229 104 -82.4366 105 -82.6550
106 -82.6525 107 -82.9208 108 -82.5694 109 -82.8173 110 -82.7219
111 -83.4832 112 -83.6259 113 -82.2406 114 -82.5131 115 -82.3729
116 -82.6292 117 -83.0316 118 -82.7942 119 -82.7400 120 -82.9516
121 -82.7833 122 -82.9709 123 -82.5011 124 -82.5555 125 -83.3566
126 -55.5205 127 -57.2199 128 -58.9917 129 -56.8705 130 -39.0666
131 -39.0542 132 -39.0841 133 -40.4722 134 -40.2140 135 -40.3174
136 -41.9639 137 -39.4573 138 -39.0487 139 -41.0042 140 -40.7430
141 -38.8686
E-fermi : -2.0914 XC(G=0): -3.2107 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1958 2.00000
2 -23.9572 2.00000
3 -23.7057 2.00000
4 -23.6547 2.00000
5 -23.6160 2.00000
6 -23.5791 2.00000
7 -23.4341 2.00000
8 -23.4234 2.00000
9 -23.2871 2.00000
10 -23.2739 2.00000
11 -23.2132 2.00000
12 -23.1141 2.00000
13 -23.0799 2.00000
14 -22.9282 2.00000
15 -22.8123 2.00000
16 -22.6887 2.00000
17 -22.6875 2.00000
18 -22.3906 2.00000
19 -22.2354 2.00000
20 -22.1666 2.00000
21 -22.0317 2.00000
22 -21.9093 2.00000
23 -21.7180 2.00000
24 -21.7055 2.00000
25 -21.6113 2.00000
26 -21.5426 2.00000
27 -21.4340 2.00000
28 -21.3895 2.00000
29 -21.3297 2.00000
30 -21.2618 2.00000
31 -21.1371 2.00000
32 -21.0799 2.00000
33 -20.9185 2.00000
34 -20.8775 2.00000
35 -20.7572 2.00000
36 -20.6948 2.00000
37 -20.6002 2.00000
38 -17.9793 2.00000
39 -15.0173 2.00000
40 -14.4546 2.00000
41 -13.6954 2.00000
42 -13.2708 2.00000
43 -13.0163 2.00000
44 -12.9953 2.00000
45 -12.5939 2.00000
46 -12.5527 2.00000
47 -12.5327 2.00000
48 -12.4987 2.00000
49 -12.4088 2.00000
50 -12.3481 2.00000
51 -12.1998 2.00000
52 -12.1921 2.00000
53 -12.1586 2.00000
54 -12.0926 2.00000
55 -11.8871 2.00000
56 -11.8462 2.00000
57 -11.7664 2.00000
58 -11.7344 2.00000
59 -11.6134 2.00000
60 -11.5602 2.00000
61 -11.5194 2.00000
62 -11.4831 2.00000
63 -11.3811 2.00000
64 -11.3647 2.00000
65 -11.2509 2.00000
66 -11.1767 2.00000
67 -11.1558 2.00000
68 -11.1259 2.00000
69 -11.0077 2.00000
70 -10.9935 2.00000
71 -10.9696 2.00000
72 -10.9420 2.00000
73 -10.8719 2.00000
74 -10.7105 2.00000
75 -10.5338 2.00000
76 -10.4416 2.00000
77 -10.4112 2.00000
78 -10.3724 2.00000
79 -10.3131 2.00000
80 -10.2806 2.00000
81 -10.2204 2.00000
82 -10.1619 2.00000
83 -10.1315 2.00000
84 -10.1109 2.00000
85 -10.0922 2.00000
86 -10.0177 2.00000
87 -9.9330 2.00000
88 -9.9187 2.00000
89 -9.8096 2.00000
90 -9.7577 2.00000
91 -9.7349 2.00000
92 -9.7059 2.00000
93 -9.6915 2.00000
94 -9.6362 2.00000
95 -9.6264 2.00000
96 -9.5906 2.00000
97 -9.5832 2.00000
98 -9.4959 2.00000
99 -9.4854 2.00000
100 -9.4630 2.00000
101 -9.4279 2.00000
102 -9.4024 2.00000
103 -9.3723 2.00000
104 -9.3479 2.00000
105 -9.3077 2.00000
106 -9.2632 2.00000
107 -9.2421 2.00000
108 -9.1441 2.00000
109 -9.1300 2.00000
110 -9.0976 2.00000
111 -9.0536 2.00000
112 -9.0328 2.00000
113 -8.9776 2.00000
114 -8.9638 2.00000
115 -8.8786 2.00000
116 -8.8680 2.00000
117 -8.8480 2.00000
118 -8.7919 2.00000
119 -8.7533 2.00000
120 -8.7376 2.00000
121 -8.6404 2.00000
122 -8.5966 2.00000
123 -8.5915 2.00000
124 -8.5630 2.00000
125 -8.4800 2.00000
126 -8.4126 2.00000
127 -8.3750 2.00000
128 -8.3377 2.00000
129 -8.3168 2.00000
130 -8.2917 2.00000
131 -8.2459 2.00000
132 -8.1953 2.00000
133 -8.1330 2.00000
134 -8.1090 2.00000
135 -8.0873 2.00000
136 -8.0616 2.00000
137 -8.0171 2.00000
138 -7.9456 2.00000
139 -7.8928 2.00000
140 -7.8741 2.00000
141 -7.8467 2.00000
142 -7.8285 2.00000
143 -7.8073 2.00000
144 -7.7823 2.00000
145 -7.7143 2.00000
146 -7.7083 2.00000
147 -7.6753 2.00000
148 -7.6574 2.00000
149 -7.5648 2.00000
150 -7.5456 2.00000
151 -7.5032 2.00000
152 -7.4791 2.00000
153 -7.4461 2.00000
154 -7.4176 2.00000
155 -7.3565 2.00000
156 -7.3257 2.00000
157 -7.2714 2.00000
158 -7.2446 2.00000
159 -7.2105 2.00000
160 -7.1524 2.00000
161 -7.1460 2.00000
162 -7.1036 2.00000
163 -7.0520 2.00000
164 -7.0112 2.00000
165 -7.0011 2.00000
166 -6.9746 2.00000
167 -6.9408 2.00000
168 -6.9265 2.00000
169 -6.8699 2.00000
170 -6.8620 2.00000
171 -6.8529 2.00000
172 -6.8452 2.00000
173 -6.8449 2.00000
174 -6.7822 2.00000
175 -6.7502 2.00000
176 -6.7399 2.00000
177 -6.7064 2.00000
178 -6.6779 2.00000
179 -6.6540 2.00000
180 -6.6452 2.00000
181 -6.5737 2.00000
182 -6.5497 2.00000
183 -6.5065 2.00000
184 -6.5008 2.00000
185 -6.4329 2.00000
186 -6.3932 2.00000
187 -6.3578 2.00000
188 -6.3289 2.00000
189 -6.2779 2.00000
190 -6.2714 2.00000
191 -6.2624 2.00000
192 -6.1952 2.00000
193 -6.1531 2.00000
194 -6.1354 2.00000
195 -6.0948 2.00000
196 -6.0572 2.00000
197 -6.0159 2.00000
198 -5.9744 2.00000
199 -5.9580 2.00000
200 -5.9165 2.00000
201 -5.9112 2.00000
202 -5.8921 2.00000
203 -5.8356 2.00000
204 -5.8307 2.00000
205 -5.7856 2.00000
206 -5.7605 2.00000
207 -5.7135 2.00000
208 -5.6748 2.00000
209 -5.6361 2.00000
210 -5.5314 2.00000
211 -5.4658 2.00000
212 -5.4219 2.00000
213 -5.4128 2.00000
214 -5.3755 2.00000
215 -5.2753 2.00000
216 -5.2405 2.00000
217 -5.2055 2.00000
218 -5.1824 2.00000
219 -5.1123 2.00000
220 -5.0891 2.00000
221 -5.0378 2.00000
222 -5.0142 2.00000
223 -4.9851 2.00000
224 -4.8886 2.00000
225 -4.8530 2.00000
226 -4.7872 2.00000
227 -4.7617 2.00000
228 -4.7202 2.00000
229 -4.6924 2.00000
230 -4.6689 2.00000
231 -4.6297 2.00000
232 -4.5642 2.00000
233 -4.5174 2.00000
234 -4.4921 2.00000
235 -4.4455 2.00000
236 -4.4342 2.00000
237 -4.4179 2.00000
238 -4.3997 2.00000
239 -4.3781 2.00000
240 -4.3631 2.00000
241 -4.3374 2.00000
242 -4.3169 2.00000
243 -4.2443 2.00000
244 -4.1841 2.00000
245 -4.1480 2.00000
246 -4.1248 2.00000
247 -4.0892 2.00000
248 -4.0478 2.00000
249 -4.0232 2.00000
250 -3.9845 2.00000
251 -3.8963 2.00000
252 -3.8885 2.00000
253 -3.7482 2.00000
254 -3.7428 2.00000
255 -3.7162 2.00000
256 -3.6444 2.00000
257 -3.5984 2.00000
258 -3.4163 2.00000
259 -3.3899 2.00000
260 -3.2221 2.00000
261 -3.1497 2.00000
262 -3.1246 2.00000
263 -3.0932 2.00000
264 -3.0734 2.00000
265 -3.0429 2.00000
266 -2.9496 2.00000
267 -2.9265 2.00000
268 -2.9028 2.00000
269 -2.8890 2.00000
270 -2.8412 2.00000
271 -2.8023 2.00001
272 -2.7224 2.00008
273 -2.6739 2.00030
274 -2.6459 2.00063
275 -2.6304 2.00093
276 -2.6124 2.00143
277 -2.5654 2.00406
278 -2.5231 2.00928
279 -2.5211 2.00963
280 -2.4826 2.01839
281 -2.4488 2.02990
282 -2.4215 2.04153
283 -2.3897 2.05607
284 -2.3717 2.06345
285 -2.3607 2.06708
286 -2.3015 2.05919
287 -2.1507 1.47813
288 -2.0879 0.96974
289 -2.0734 0.84776
290 -2.0506 0.66203
291 -2.0352 0.54422
292 -1.9443 0.05671
293 -1.9339 0.02643
294 -1.8157 -0.06504
295 -1.7832 -0.05156
296 -1.7457 -0.03462
297 -1.6479 -0.00744
298 -1.5882 -0.00215
299 -1.5265 -0.00048
300 -1.5040 -0.00026
301 -1.4544 -0.00006
302 -1.3748 -0.00000
303 -1.3211 -0.00000
304 -1.2914 -0.00000
305 -1.2317 -0.00000
306 -1.1969 -0.00000
307 -1.1455 -0.00000
308 -1.1171 -0.00000
309 -1.0879 -0.00000
310 -0.9180 -0.00000
311 -0.8402 -0.00000
312 -0.8024 -0.00000
313 -0.6895 -0.00000
314 -0.6561 -0.00000
315 -0.6309 -0.00000
316 -0.5051 -0.00000
317 -0.4810 -0.00000
318 -0.4635 -0.00000
319 -0.4269 -0.00000
320 -0.3981 -0.00000
321 -0.3184 -0.00000
322 -0.2341 -0.00000
323 -0.1818 -0.00000
324 -0.1136 -0.00000
325 -0.1074 -0.00000
326 -0.0712 -0.00000
327 0.0294 -0.00000
328 0.0535 -0.00000
329 0.0776 -0.00000
330 0.0993 -0.00000
331 0.1275 -0.00000
332 0.1438 -0.00000
333 0.1935 -0.00000
334 0.2235 -0.00000
335 0.2670 -0.00000
336 0.3286 -0.00000
337 0.3419 -0.00000
338 0.3718 -0.00000
339 0.4283 -0.00000
340 0.4717 -0.00000
341 0.5203 -0.00000
342 0.5328 -0.00000
343 0.5671 -0.00000
344 0.6321 -0.00000
345 0.6419 -0.00000
346 0.6702 -0.00000
347 0.6801 -0.00000
348 0.7461 -0.00000
349 0.7892 -0.00000
350 0.8024 -0.00000
351 0.8475 -0.00000
352 0.8965 -0.00000
353 0.9181 -0.00000
354 0.9399 -0.00000
355 0.9802 -0.00000
356 1.0140 -0.00000
357 1.0578 -0.00000
358 1.0888 -0.00000
359 1.1443 -0.00000
360 1.1887 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9612 2.00000
3 -23.6986 2.00000
4 -23.6542 2.00000
5 -23.6095 2.00000
6 -23.5897 2.00000
7 -23.4575 2.00000
8 -23.4006 2.00000
9 -23.3137 2.00000
10 -23.2499 2.00000
11 -23.2258 2.00000
12 -23.1090 2.00000
13 -23.0588 2.00000
14 -22.9283 2.00000
15 -22.8186 2.00000
16 -22.6924 2.00000
17 -22.6877 2.00000
18 -22.3930 2.00000
19 -22.2348 2.00000
20 -22.1661 2.00000
21 -22.0323 2.00000
22 -21.9113 2.00000
23 -21.7168 2.00000
24 -21.7041 2.00000
25 -21.6082 2.00000
26 -21.5441 2.00000
27 -21.4345 2.00000
28 -21.3910 2.00000
29 -21.3233 2.00000
30 -21.2752 2.00000
31 -21.1320 2.00000
32 -21.0790 2.00000
33 -20.9151 2.00000
34 -20.8779 2.00000
35 -20.7569 2.00000
36 -20.6959 2.00000
37 -20.6004 2.00000
38 -17.9793 2.00000
39 -15.0173 2.00000
40 -14.4546 2.00000
41 -13.6954 2.00000
42 -13.1881 2.00000
43 -12.9908 2.00000
44 -12.9411 2.00000
45 -12.8677 2.00000
46 -12.7885 2.00000
47 -12.5730 2.00000
48 -12.5090 2.00000
49 -12.3819 2.00000
50 -12.2160 2.00000
51 -12.1373 2.00000
52 -12.0898 2.00000
53 -11.9815 2.00000
54 -11.8839 2.00000
55 -11.8610 2.00000
56 -11.8396 2.00000
57 -11.7705 2.00000
58 -11.7086 2.00000
59 -11.6671 2.00000
60 -11.6185 2.00000
61 -11.5266 2.00000
62 -11.4991 2.00000
63 -11.4371 2.00000
64 -11.3838 2.00000
65 -11.2961 2.00000
66 -11.2646 2.00000
67 -11.2357 2.00000
68 -11.1780 2.00000
69 -11.1068 2.00000
70 -11.0034 2.00000
71 -10.9167 2.00000
72 -10.8733 2.00000
73 -10.7144 2.00000
74 -10.6664 2.00000
75 -10.5191 2.00000
76 -10.4662 2.00000
77 -10.4232 2.00000
78 -10.3791 2.00000
79 -10.3357 2.00000
80 -10.2553 2.00000
81 -10.2325 2.00000
82 -10.2097 2.00000
83 -10.1415 2.00000
84 -10.0848 2.00000
85 -10.0576 2.00000
86 -10.0112 2.00000
87 -9.9867 2.00000
88 -9.9344 2.00000
89 -9.8787 2.00000
90 -9.8489 2.00000
91 -9.7974 2.00000
92 -9.7243 2.00000
93 -9.6983 2.00000
94 -9.6677 2.00000
95 -9.6306 2.00000
96 -9.6114 2.00000
97 -9.5823 2.00000
98 -9.5103 2.00000
99 -9.4683 2.00000
100 -9.4363 2.00000
101 -9.4209 2.00000
102 -9.4090 2.00000
103 -9.3416 2.00000
104 -9.3096 2.00000
105 -9.2880 2.00000
106 -9.2777 2.00000
107 -9.2398 2.00000
108 -9.1831 2.00000
109 -9.1471 2.00000
110 -9.0966 2.00000
111 -9.0842 2.00000
112 -9.0316 2.00000
113 -8.9907 2.00000
114 -8.9565 2.00000
115 -8.9434 2.00000
116 -8.9123 2.00000
117 -8.8295 2.00000
118 -8.7815 2.00000
119 -8.7747 2.00000
120 -8.7220 2.00000
121 -8.6192 2.00000
122 -8.5793 2.00000
123 -8.5081 2.00000
124 -8.4805 2.00000
125 -8.4328 2.00000
126 -8.3938 2.00000
127 -8.3427 2.00000
128 -8.2979 2.00000
129 -8.2813 2.00000
130 -8.2011 2.00000
131 -8.1791 2.00000
132 -8.1443 2.00000
133 -8.1316 2.00000
134 -8.0895 2.00000
135 -8.0561 2.00000
136 -8.0374 2.00000
137 -7.9822 2.00000
138 -7.9616 2.00000
139 -7.9093 2.00000
140 -7.8890 2.00000
141 -7.8789 2.00000
142 -7.7990 2.00000
143 -7.7305 2.00000
144 -7.7117 2.00000
145 -7.6936 2.00000
146 -7.6803 2.00000
147 -7.6461 2.00000
148 -7.5977 2.00000
149 -7.5896 2.00000
150 -7.5261 2.00000
151 -7.5030 2.00000
152 -7.4712 2.00000
153 -7.4380 2.00000
154 -7.3917 2.00000
155 -7.3664 2.00000
156 -7.3131 2.00000
157 -7.2809 2.00000
158 -7.2345 2.00000
159 -7.1965 2.00000
160 -7.1713 2.00000
161 -7.1282 2.00000
162 -7.0866 2.00000
163 -7.0805 2.00000
164 -7.0657 2.00000
165 -7.0341 2.00000
166 -6.9939 2.00000
167 -6.9604 2.00000
168 -6.9142 2.00000
169 -6.8997 2.00000
170 -6.8801 2.00000
171 -6.8699 2.00000
172 -6.8616 2.00000
173 -6.8529 2.00000
174 -6.8448 2.00000
175 -6.8016 2.00000
176 -6.7390 2.00000
177 -6.7262 2.00000
178 -6.7062 2.00000
179 -6.6741 2.00000
180 -6.6481 2.00000
181 -6.6098 2.00000
182 -6.5666 2.00000
183 -6.5468 2.00000
184 -6.5358 2.00000
185 -6.5072 2.00000
186 -6.4653 2.00000
187 -6.4435 2.00000
188 -6.4218 2.00000
189 -6.3964 2.00000
190 -6.3192 2.00000
191 -6.2898 2.00000
192 -6.2652 2.00000
193 -6.2319 2.00000
194 -6.1862 2.00000
195 -6.1491 2.00000
196 -6.1087 2.00000
197 -6.0621 2.00000
198 -5.9974 2.00000
199 -5.9526 2.00000
200 -5.9083 2.00000
201 -5.8867 2.00000
202 -5.8248 2.00000
203 -5.7933 2.00000
204 -5.7419 2.00000
205 -5.6947 2.00000
206 -5.6524 2.00000
207 -5.6192 2.00000
208 -5.5816 2.00000
209 -5.5219 2.00000
210 -5.4940 2.00000
211 -5.4528 2.00000
212 -5.3864 2.00000
213 -5.2981 2.00000
214 -5.2697 2.00000
215 -5.2605 2.00000
216 -5.1854 2.00000
217 -5.1654 2.00000
218 -5.1211 2.00000
219 -5.0984 2.00000
220 -5.0699 2.00000
221 -5.0665 2.00000
222 -5.0431 2.00000
223 -5.0048 2.00000
224 -4.9913 2.00000
225 -4.9376 2.00000
226 -4.9018 2.00000
227 -4.8390 2.00000
228 -4.7873 2.00000
229 -4.7644 2.00000
230 -4.7262 2.00000
231 -4.7021 2.00000
232 -4.6739 2.00000
233 -4.6504 2.00000
234 -4.6038 2.00000
235 -4.5666 2.00000
236 -4.5433 2.00000
237 -4.5295 2.00000
238 -4.4580 2.00000
239 -4.4326 2.00000
240 -4.3768 2.00000
241 -4.3414 2.00000
242 -4.2143 2.00000
243 -4.1529 2.00000
244 -4.1190 2.00000
245 -4.0700 2.00000
246 -4.0185 2.00000
247 -3.9421 2.00000
248 -3.9064 2.00000
249 -3.8786 2.00000
250 -3.8577 2.00000
251 -3.8334 2.00000
252 -3.7701 2.00000
253 -3.7111 2.00000
254 -3.6580 2.00000
255 -3.5951 2.00000
256 -3.5166 2.00000
257 -3.4864 2.00000
258 -3.4402 2.00000
259 -3.3848 2.00000
260 -3.3174 2.00000
261 -3.2671 2.00000
262 -3.1956 2.00000
263 -3.1738 2.00000
264 -3.0589 2.00000
265 -3.0345 2.00000
266 -2.9892 2.00000
267 -2.9372 2.00000
268 -2.8943 2.00000
269 -2.8781 2.00000
270 -2.8444 2.00000
271 -2.7958 2.00001
272 -2.7631 2.00002
273 -2.6613 2.00042
274 -2.6557 2.00049
275 -2.6353 2.00082
276 -2.6165 2.00130
277 -2.5918 2.00230
278 -2.5603 2.00451
279 -2.5279 2.00848
280 -2.4692 2.02250
281 -2.4182 2.04300
282 -2.4028 2.05013
283 -2.3110 2.06508
284 -2.2773 2.03236
285 -2.2678 2.01620
286 -2.2470 1.96842
287 -2.2133 1.84832
288 -2.1825 1.68923
289 -2.1095 1.15262
290 -2.0917 1.00218
291 -2.0151 0.40319
292 -1.9217 -0.00291
293 -1.8924 -0.04923
294 -1.8418 -0.07075
295 -1.7629 -0.04222
296 -1.7435 -0.03371
297 -1.6585 -0.00907
298 -1.6265 -0.00489
299 -1.6092 -0.00341
300 -1.5730 -0.00152
301 -1.5521 -0.00092
302 -1.4835 -0.00015
303 -1.4204 -0.00002
304 -1.3554 -0.00000
305 -1.3096 -0.00000
306 -1.2775 -0.00000
307 -1.1466 -0.00000
308 -1.0948 -0.00000
309 -0.9613 -0.00000
310 -0.8762 -0.00000
311 -0.7999 -0.00000
312 -0.7811 -0.00000
313 -0.6971 -0.00000
314 -0.6252 -0.00000
315 -0.5662 -0.00000
316 -0.5168 -0.00000
317 -0.4510 -0.00000
318 -0.4086 -0.00000
319 -0.3631 -0.00000
320 -0.2963 -0.00000
321 -0.2535 -0.00000
322 -0.2290 -0.00000
323 -0.1847 -0.00000
324 -0.1441 -0.00000
325 -0.0888 -0.00000
326 -0.0210 -0.00000
327 0.0056 -0.00000
328 0.0307 -0.00000
329 0.0760 -0.00000
330 0.1128 -0.00000
331 0.1645 -0.00000
332 0.2229 -0.00000
333 0.2463 -0.00000
334 0.2815 -0.00000
335 0.3078 -0.00000
336 0.3285 -0.00000
337 0.3871 -0.00000
338 0.4019 -0.00000
339 0.4124 -0.00000
340 0.4463 -0.00000
341 0.5031 -0.00000
342 0.5300 -0.00000
343 0.5939 -0.00000
344 0.6418 -0.00000
345 0.6675 -0.00000
346 0.6868 -0.00000
347 0.7255 -0.00000
348 0.7346 -0.00000
349 0.7630 -0.00000
350 0.8038 -0.00000
351 0.9057 -0.00000
352 0.9328 -0.00000
353 0.9422 -0.00000
354 0.9741 -0.00000
355 1.0090 -0.00000
356 1.0641 -0.00000
357 1.0857 -0.00000
358 1.1192 -0.00000
359 1.1602 -0.00000
360 1.1989 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1957 2.00000
2 -23.9571 2.00000
3 -23.7100 2.00000
4 -23.6488 2.00000
5 -23.6090 2.00000
6 -23.5876 2.00000
7 -23.4343 2.00000
8 -23.4237 2.00000
9 -23.2982 2.00000
10 -23.2560 2.00000
11 -23.2199 2.00000
12 -23.1156 2.00000
13 -23.0779 2.00000
14 -22.9283 2.00000
15 -22.8123 2.00000
16 -22.6935 2.00000
17 -22.6828 2.00000
18 -22.3906 2.00000
19 -22.2353 2.00000
20 -22.1666 2.00000
21 -22.0319 2.00000
22 -21.9093 2.00000
23 -21.7179 2.00000
24 -21.7058 2.00000
25 -21.6109 2.00000
26 -21.5427 2.00000
27 -21.4339 2.00000
28 -21.3896 2.00000
29 -21.3298 2.00000
30 -21.2617 2.00000
31 -21.1372 2.00000
32 -21.0798 2.00000
33 -20.9185 2.00000
34 -20.8775 2.00000
35 -20.7571 2.00000
36 -20.6947 2.00000
37 -20.6002 2.00000
38 -17.9793 2.00000
39 -15.0172 2.00000
40 -14.4546 2.00000
41 -13.6954 2.00000
42 -13.2415 2.00000
43 -13.1474 2.00000
44 -12.8264 2.00000
45 -12.6433 2.00000
46 -12.5747 2.00000
47 -12.5428 2.00000
48 -12.4753 2.00000
49 -12.4366 2.00000
50 -12.3343 2.00000
51 -12.3073 2.00000
52 -12.2006 2.00000
53 -12.1030 2.00000
54 -11.9877 2.00000
55 -11.8830 2.00000
56 -11.8621 2.00000
57 -11.7650 2.00000
58 -11.7029 2.00000
59 -11.6076 2.00000
60 -11.5702 2.00000
61 -11.5359 2.00000
62 -11.4942 2.00000
63 -11.4213 2.00000
64 -11.3636 2.00000
65 -11.2806 2.00000
66 -11.2522 2.00000
67 -11.1278 2.00000
68 -11.0804 2.00000
69 -11.0493 2.00000
70 -10.9909 2.00000
71 -10.9772 2.00000
72 -10.9179 2.00000
73 -10.7662 2.00000
74 -10.6627 2.00000
75 -10.5536 2.00000
76 -10.4474 2.00000
77 -10.4038 2.00000
78 -10.3631 2.00000
79 -10.3477 2.00000
80 -10.2697 2.00000
81 -10.2324 2.00000
82 -10.1965 2.00000
83 -10.1463 2.00000
84 -10.1246 2.00000
85 -10.0861 2.00000
86 -10.0039 2.00000
87 -9.9447 2.00000
88 -9.9229 2.00000
89 -9.8594 2.00000
90 -9.7845 2.00000
91 -9.7571 2.00000
92 -9.7286 2.00000
93 -9.6682 2.00000
94 -9.6431 2.00000
95 -9.6174 2.00000
96 -9.5824 2.00000
97 -9.5356 2.00000
98 -9.5043 2.00000
99 -9.4679 2.00000
100 -9.4491 2.00000
101 -9.4341 2.00000
102 -9.3861 2.00000
103 -9.3773 2.00000
104 -9.3268 2.00000
105 -9.2918 2.00000
106 -9.2691 2.00000
107 -9.2141 2.00000
108 -9.1421 2.00000
109 -9.1180 2.00000
110 -9.0857 2.00000
111 -9.0572 2.00000
112 -9.0357 2.00000
113 -8.9924 2.00000
114 -8.9546 2.00000
115 -8.9092 2.00000
116 -8.8722 2.00000
117 -8.8363 2.00000
118 -8.7916 2.00000
119 -8.7466 2.00000
120 -8.7145 2.00000
121 -8.6577 2.00000
122 -8.6104 2.00000
123 -8.5868 2.00000
124 -8.5521 2.00000
125 -8.4899 2.00000
126 -8.4187 2.00000
127 -8.4053 2.00000
128 -8.3452 2.00000
129 -8.3218 2.00000
130 -8.2962 2.00000
131 -8.2306 2.00000
132 -8.1923 2.00000
133 -8.1460 2.00000
134 -8.1252 2.00000
135 -8.0890 2.00000
136 -8.0516 2.00000
137 -7.9990 2.00000
138 -7.9466 2.00000
139 -7.9086 2.00000
140 -7.8925 2.00000
141 -7.8441 2.00000
142 -7.8242 2.00000
143 -7.7809 2.00000
144 -7.7692 2.00000
145 -7.7164 2.00000
146 -7.6970 2.00000
147 -7.6783 2.00000
148 -7.6423 2.00000
149 -7.5825 2.00000
150 -7.5389 2.00000
151 -7.5174 2.00000
152 -7.4891 2.00000
153 -7.4474 2.00000
154 -7.4049 2.00000
155 -7.3647 2.00000
156 -7.3271 2.00000
157 -7.2668 2.00000
158 -7.2214 2.00000
159 -7.1760 2.00000
160 -7.1682 2.00000
161 -7.1363 2.00000
162 -7.0978 2.00000
163 -7.0391 2.00000
164 -7.0147 2.00000
165 -6.9848 2.00000
166 -6.9699 2.00000
167 -6.9441 2.00000
168 -6.9101 2.00000
169 -6.8846 2.00000
170 -6.8699 2.00000
171 -6.8530 2.00000
172 -6.8525 2.00000
173 -6.8449 2.00000
174 -6.7983 2.00000
175 -6.7519 2.00000
176 -6.7302 2.00000
177 -6.7110 2.00000
178 -6.6724 2.00000
179 -6.6465 2.00000
180 -6.6391 2.00000
181 -6.6176 2.00000
182 -6.5629 2.00000
183 -6.5038 2.00000
184 -6.4990 2.00000
185 -6.4423 2.00000
186 -6.4276 2.00000
187 -6.3746 2.00000
188 -6.3453 2.00000
189 -6.3366 2.00000
190 -6.2719 2.00000
191 -6.2523 2.00000
192 -6.2075 2.00000
193 -6.1732 2.00000
194 -6.1609 2.00000
195 -6.0787 2.00000
196 -6.0637 2.00000
197 -6.0170 2.00000
198 -5.9818 2.00000
199 -5.9559 2.00000
200 -5.9231 2.00000
201 -5.8803 2.00000
202 -5.8631 2.00000
203 -5.8230 2.00000
204 -5.7893 2.00000
205 -5.7700 2.00000
206 -5.7432 2.00000
207 -5.7127 2.00000
208 -5.6665 2.00000
209 -5.6393 2.00000
210 -5.6102 2.00000
211 -5.5378 2.00000
212 -5.4587 2.00000
213 -5.4157 2.00000
214 -5.2802 2.00000
215 -5.2374 2.00000
216 -5.2289 2.00000
217 -5.1522 2.00000
218 -5.1142 2.00000
219 -5.0768 2.00000
220 -5.0329 2.00000
221 -5.0183 2.00000
222 -4.9933 2.00000
223 -4.8804 2.00000
224 -4.8551 2.00000
225 -4.8106 2.00000
226 -4.7685 2.00000
227 -4.7444 2.00000
228 -4.7300 2.00000
229 -4.6874 2.00000
230 -4.6697 2.00000
231 -4.6513 2.00000
232 -4.6170 2.00000
233 -4.5626 2.00000
234 -4.5398 2.00000
235 -4.5091 2.00000
236 -4.4717 2.00000
237 -4.4301 2.00000
238 -4.4207 2.00000
239 -4.3756 2.00000
240 -4.3601 2.00000
241 -4.3079 2.00000
242 -4.2817 2.00000
243 -4.2645 2.00000
244 -4.2470 2.00000
245 -4.2204 2.00000
246 -4.1801 2.00000
247 -4.1350 2.00000
248 -4.1058 2.00000
249 -4.0728 2.00000
250 -4.0255 2.00000
251 -3.9867 2.00000
252 -3.8454 2.00000
253 -3.8108 2.00000
254 -3.7203 2.00000
255 -3.6081 2.00000
256 -3.5061 2.00000
257 -3.4930 2.00000
258 -3.4312 2.00000
259 -3.3710 2.00000
260 -3.2748 2.00000
261 -3.1971 2.00000
262 -3.1414 2.00000
263 -3.1070 2.00000
264 -3.0628 2.00000
265 -3.0292 2.00000
266 -2.9492 2.00000
267 -2.8855 2.00000
268 -2.8551 2.00000
269 -2.8354 2.00000
270 -2.8220 2.00000
271 -2.7593 2.00002
272 -2.7420 2.00004
273 -2.7040 2.00013
274 -2.6699 2.00034
275 -2.6373 2.00078
276 -2.5944 2.00217
277 -2.5684 2.00381
278 -2.5490 2.00567
279 -2.5168 2.01038
280 -2.4803 2.01905
281 -2.4646 2.02406
282 -2.4446 2.03156
283 -2.4241 2.04032
284 -2.3771 2.06139
285 -2.3464 2.07020
286 -2.3180 2.06798
287 -2.3018 2.05944
288 -2.2409 1.95071
289 -2.1504 1.47557
290 -2.0899 0.98730
291 -1.9070 -0.03010
292 -1.8357 -0.07009
293 -1.7968 -0.05768
294 -1.7589 -0.04040
295 -1.6883 -0.01519
296 -1.6292 -0.00516
297 -1.5980 -0.00268
298 -1.5750 -0.00159
299 -1.5291 -0.00052
300 -1.5005 -0.00024
301 -1.4715 -0.00011
302 -1.4486 -0.00005
303 -1.3475 -0.00000
304 -1.2906 -0.00000
305 -1.2434 -0.00000
306 -1.1812 -0.00000
307 -1.1035 -0.00000
308 -1.0692 -0.00000
309 -1.0213 -0.00000
310 -0.9708 -0.00000
311 -0.8532 -0.00000
312 -0.8193 -0.00000
313 -0.7969 -0.00000
314 -0.7567 -0.00000
315 -0.6726 -0.00000
316 -0.5558 -0.00000
317 -0.5027 -0.00000
318 -0.4248 -0.00000
319 -0.3880 -0.00000
320 -0.3268 -0.00000
321 -0.2960 -0.00000
322 -0.2481 -0.00000
323 -0.2036 -0.00000
324 -0.1345 -0.00000
325 -0.1067 -0.00000
326 -0.0481 -0.00000
327 -0.0194 -0.00000
328 0.0304 -0.00000
329 0.0612 -0.00000
330 0.1246 -0.00000
331 0.1714 -0.00000
332 0.1961 -0.00000
333 0.2203 -0.00000
334 0.2320 -0.00000
335 0.2701 -0.00000
336 0.3019 -0.00000
337 0.3359 -0.00000
338 0.3760 -0.00000
339 0.4140 -0.00000
340 0.4684 -0.00000
341 0.5038 -0.00000
342 0.5577 -0.00000
343 0.5874 -0.00000
344 0.6136 -0.00000
345 0.6409 -0.00000
346 0.6902 -0.00000
347 0.7042 -0.00000
348 0.7164 -0.00000
349 0.7709 -0.00000
350 0.7865 -0.00000
351 0.8127 -0.00000
352 0.8357 -0.00000
353 0.9032 -0.00000
354 0.9514 -0.00000
355 0.9900 -0.00000
356 1.0021 -0.00000
357 1.0326 -0.00000
358 1.0938 -0.00000
359 1.1273 -0.00000
360 1.1906 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9611 2.00000
3 -23.7033 2.00000
4 -23.6456 2.00000
5 -23.6077 2.00000
6 -23.5947 2.00000
7 -23.4585 2.00000
8 -23.4006 2.00000
9 -23.3132 2.00000
10 -23.2517 2.00000
11 -23.2239 2.00000
12 -23.1094 2.00000
13 -23.0582 2.00000
14 -22.9281 2.00000
15 -22.8189 2.00000
16 -22.6950 2.00000
17 -22.6852 2.00000
18 -22.3930 2.00000
19 -22.2347 2.00000
20 -22.1661 2.00000
21 -22.0325 2.00000
22 -21.9112 2.00000
23 -21.7168 2.00000
24 -21.7042 2.00000
25 -21.6080 2.00000
26 -21.5441 2.00000
27 -21.4344 2.00000
28 -21.3910 2.00000
29 -21.3233 2.00000
30 -21.2752 2.00000
31 -21.1319 2.00000
32 -21.0791 2.00000
33 -20.9151 2.00000
34 -20.8778 2.00000
35 -20.7569 2.00000
36 -20.6958 2.00000
37 -20.6004 2.00000
38 -17.9793 2.00000
39 -15.0172 2.00000
40 -14.4546 2.00000
41 -13.6954 2.00000
42 -13.1445 2.00000
43 -13.1011 2.00000
44 -12.9462 2.00000
45 -12.7586 2.00000
46 -12.7100 2.00000
47 -12.6345 2.00000
48 -12.6084 2.00000
49 -12.3522 2.00000
50 -12.2280 2.00000
51 -12.0873 2.00000
52 -12.0657 2.00000
53 -12.0082 2.00000
54 -11.9424 2.00000
55 -11.8608 2.00000
56 -11.8406 2.00000
57 -11.7647 2.00000
58 -11.6805 2.00000
59 -11.6306 2.00000
60 -11.5753 2.00000
61 -11.5416 2.00000
62 -11.5161 2.00000
63 -11.4794 2.00000
64 -11.4071 2.00000
65 -11.3305 2.00000
66 -11.2883 2.00000
67 -11.2108 2.00000
68 -11.1715 2.00000
69 -11.0310 2.00000
70 -10.9932 2.00000
71 -10.8955 2.00000
72 -10.8493 2.00000
73 -10.7679 2.00000
74 -10.6830 2.00000
75 -10.5460 2.00000
76 -10.4875 2.00000
77 -10.4012 2.00000
78 -10.3563 2.00000
79 -10.3123 2.00000
80 -10.2622 2.00000
81 -10.2186 2.00000
82 -10.2151 2.00000
83 -10.1584 2.00000
84 -10.0944 2.00000
85 -10.0647 2.00000
86 -10.0437 2.00000
87 -9.9906 2.00000
88 -9.9539 2.00000
89 -9.8758 2.00000
90 -9.8435 2.00000
91 -9.7792 2.00000
92 -9.7364 2.00000
93 -9.6892 2.00000
94 -9.6650 2.00000
95 -9.6477 2.00000
96 -9.6054 2.00000
97 -9.5687 2.00000
98 -9.4871 2.00000
99 -9.4574 2.00000
100 -9.4442 2.00000
101 -9.4265 2.00000
102 -9.4012 2.00000
103 -9.3456 2.00000
104 -9.3121 2.00000
105 -9.2996 2.00000
106 -9.2618 2.00000
107 -9.1970 2.00000
108 -9.1786 2.00000
109 -9.1612 2.00000
110 -9.0935 2.00000
111 -9.0770 2.00000
112 -9.0629 2.00000
113 -9.0013 2.00000
114 -8.9699 2.00000
115 -8.9285 2.00000
116 -8.9076 2.00000
117 -8.8336 2.00000
118 -8.7788 2.00000
119 -8.7707 2.00000
120 -8.6886 2.00000
121 -8.6306 2.00000
122 -8.5652 2.00000
123 -8.5146 2.00000
124 -8.4886 2.00000
125 -8.4452 2.00000
126 -8.3793 2.00000
127 -8.3505 2.00000
128 -8.3114 2.00000
129 -8.2949 2.00000
130 -8.2484 2.00000
131 -8.1961 2.00000
132 -8.1594 2.00000
133 -8.1153 2.00000
134 -8.0742 2.00000
135 -8.0460 2.00000
136 -8.0371 2.00000
137 -7.9905 2.00000
138 -7.9407 2.00000
139 -7.9011 2.00000
140 -7.8825 2.00000
141 -7.8325 2.00000
142 -7.7878 2.00000
143 -7.7718 2.00000
144 -7.7179 2.00000
145 -7.6894 2.00000
146 -7.6578 2.00000
147 -7.6201 2.00000
148 -7.5931 2.00000
149 -7.5786 2.00000
150 -7.5570 2.00000
151 -7.5125 2.00000
152 -7.4788 2.00000
153 -7.4346 2.00000
154 -7.4042 2.00000
155 -7.3611 2.00000
156 -7.2974 2.00000
157 -7.2785 2.00000
158 -7.2526 2.00000
159 -7.1956 2.00000
160 -7.1764 2.00000
161 -7.1281 2.00000
162 -7.0868 2.00000
163 -7.0768 2.00000
164 -7.0537 2.00000
165 -7.0044 2.00000
166 -6.9842 2.00000
167 -6.9490 2.00000
168 -6.9282 2.00000
169 -6.9013 2.00000
170 -6.8715 2.00000
171 -6.8698 2.00000
172 -6.8529 2.00000
173 -6.8448 2.00000
174 -6.8416 2.00000
175 -6.8274 2.00000
176 -6.7877 2.00000
177 -6.7190 2.00000
178 -6.6952 2.00000
179 -6.6785 2.00000
180 -6.6604 2.00000
181 -6.6264 2.00000
182 -6.5889 2.00000
183 -6.5743 2.00000
184 -6.5538 2.00000
185 -6.5125 2.00000
186 -6.4802 2.00000
187 -6.4421 2.00000
188 -6.4283 2.00000
189 -6.3658 2.00000
190 -6.3404 2.00000
191 -6.2957 2.00000
192 -6.2671 2.00000
193 -6.2380 2.00000
194 -6.1760 2.00000
195 -6.1447 2.00000
196 -6.0947 2.00000
197 -6.0472 2.00000
198 -5.9488 2.00000
199 -5.9225 2.00000
200 -5.8964 2.00000
201 -5.8787 2.00000
202 -5.8353 2.00000
203 -5.8017 2.00000
204 -5.7715 2.00000
205 -5.7285 2.00000
206 -5.6891 2.00000
207 -5.6578 2.00000
208 -5.6150 2.00000
209 -5.5768 2.00000
210 -5.4801 2.00000
211 -5.3951 2.00000
212 -5.3448 2.00000
213 -5.2787 2.00000
214 -5.2629 2.00000
215 -5.2214 2.00000
216 -5.2031 2.00000
217 -5.1530 2.00000
218 -5.1346 2.00000
219 -5.0821 2.00000
220 -5.0749 2.00000
221 -5.0410 2.00000
222 -5.0137 2.00000
223 -4.9843 2.00000
224 -4.9236 2.00000
225 -4.8920 2.00000
226 -4.8647 2.00000
227 -4.8146 2.00000
228 -4.7732 2.00000
229 -4.7620 2.00000
230 -4.7540 2.00000
231 -4.7057 2.00000
232 -4.6540 2.00000
233 -4.6338 2.00000
234 -4.5769 2.00000
235 -4.5539 2.00000
236 -4.5195 2.00000
237 -4.4926 2.00000
238 -4.4539 2.00000
239 -4.4023 2.00000
240 -4.3766 2.00000
241 -4.3554 2.00000
242 -4.2708 2.00000
243 -4.2403 2.00000
244 -4.1759 2.00000
245 -4.1457 2.00000
246 -4.1099 2.00000
247 -4.0595 2.00000
248 -4.0398 2.00000
249 -3.9631 2.00000
250 -3.8975 2.00000
251 -3.8304 2.00000
252 -3.7295 2.00000
253 -3.6708 2.00000
254 -3.6072 2.00000
255 -3.5283 2.00000
256 -3.5023 2.00000
257 -3.4433 2.00000
258 -3.3705 2.00000
259 -3.3520 2.00000
260 -3.3292 2.00000
261 -3.2462 2.00000
262 -3.1742 2.00000
263 -3.1509 2.00000
264 -3.0730 2.00000
265 -3.0435 2.00000
266 -2.9914 2.00000
267 -2.9752 2.00000
268 -2.9156 2.00000
269 -2.8605 2.00000
270 -2.8344 2.00000
271 -2.7534 2.00003
272 -2.7426 2.00004
273 -2.6999 2.00015
274 -2.6814 2.00025
275 -2.6414 2.00071
276 -2.5992 2.00194
277 -2.5731 2.00346
278 -2.5316 2.00793
279 -2.5196 2.00988
280 -2.4778 2.01979
281 -2.4657 2.02368
282 -2.4010 2.05097
283 -2.3914 2.05531
284 -2.3114 2.06524
285 -2.2994 2.05757
286 -2.2310 1.91809
287 -2.1808 1.67899
288 -2.1306 1.32445
289 -2.1077 1.13730
290 -2.0797 0.90072
291 -2.0442 0.61239
292 -1.9910 0.25766
293 -1.9525 0.08388
294 -1.8448 -0.07089
295 -1.7563 -0.03923
296 -1.6761 -0.01238
297 -1.6571 -0.00883
298 -1.5855 -0.00203
299 -1.5407 -0.00069
300 -1.5245 -0.00046
301 -1.5018 -0.00025
302 -1.4150 -0.00002
303 -1.3875 -0.00001
304 -1.3053 -0.00000
305 -1.2251 -0.00000
306 -1.2032 -0.00000
307 -1.1775 -0.00000
308 -1.1059 -0.00000
309 -1.0049 -0.00000
310 -0.9495 -0.00000
311 -0.8936 -0.00000
312 -0.8621 -0.00000
313 -0.7775 -0.00000
314 -0.6935 -0.00000
315 -0.5794 -0.00000
316 -0.5440 -0.00000
317 -0.4690 -0.00000
318 -0.3750 -0.00000
319 -0.3258 -0.00000
320 -0.2955 -0.00000
321 -0.2305 -0.00000
322 -0.1529 -0.00000
323 -0.1248 -0.00000
324 -0.1141 -0.00000
325 -0.0574 -0.00000
326 -0.0096 -0.00000
327 0.0183 -0.00000
328 0.0513 -0.00000
329 0.0755 -0.00000
330 0.1318 -0.00000
331 0.1632 -0.00000
332 0.2057 -0.00000
333 0.2579 -0.00000
334 0.2737 -0.00000
335 0.3305 -0.00000
336 0.3788 -0.00000
337 0.4133 -0.00000
338 0.4402 -0.00000
339 0.4497 -0.00000
340 0.4778 -0.00000
341 0.5182 -0.00000
342 0.5379 -0.00000
343 0.5527 -0.00000
344 0.5837 -0.00000
345 0.6043 -0.00000
346 0.6518 -0.00000
347 0.6723 -0.00000
348 0.7192 -0.00000
349 0.7508 -0.00000
350 0.7766 -0.00000
351 0.8184 -0.00000
352 0.8415 -0.00000
353 0.8882 -0.00000
354 0.9161 -0.00000
355 0.9523 -0.00000
356 0.9919 -0.00000
357 1.0276 -0.00000
358 1.0713 -0.00000
359 1.1126 -0.00000
360 1.1352 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1940 2.00000
2 -23.9611 2.00000
3 -23.7037 2.00000
4 -23.6407 2.00000
5 -23.6176 2.00000
6 -23.5894 2.00000
7 -23.4590 2.00000
8 -23.4010 2.00000
9 -23.3036 2.00000
10 -23.2684 2.00000
11 -23.2154 2.00000
12 -23.1108 2.00000
13 -23.0573 2.00000
14 -22.9282 2.00000
15 -22.8188 2.00000
16 -22.6958 2.00000
17 -22.6845 2.00000
18 -22.3930 2.00000
19 -22.2347 2.00000
20 -22.1661 2.00000
21 -22.0325 2.00000
22 -21.9112 2.00000
23 -21.7168 2.00000
24 -21.7042 2.00000
25 -21.6081 2.00000
26 -21.5441 2.00000
27 -21.4345 2.00000
28 -21.3910 2.00000
29 -21.3233 2.00000
30 -21.2752 2.00000
31 -21.1319 2.00000
32 -21.0791 2.00000
33 -20.9151 2.00000
34 -20.8779 2.00000
35 -20.7569 2.00000
36 -20.6959 2.00000
37 -20.6004 2.00000
38 -17.9793 2.00000
39 -15.0173 2.00000
40 -14.4546 2.00000
41 -13.6954 2.00000
42 -13.1777 2.00000
43 -13.0315 2.00000
44 -12.9055 2.00000
45 -12.8644 2.00000
46 -12.8175 2.00000
47 -12.5657 2.00000
48 -12.3999 2.00000
49 -12.3808 2.00000
50 -12.3370 2.00000
51 -12.1400 2.00000
52 -12.0812 2.00000
53 -11.9768 2.00000
54 -11.9204 2.00000
55 -11.8637 2.00000
56 -11.8285 2.00000
57 -11.7598 2.00000
58 -11.7057 2.00000
59 -11.6453 2.00000
60 -11.5940 2.00000
61 -11.5393 2.00000
62 -11.5000 2.00000
63 -11.4080 2.00000
64 -11.3828 2.00000
65 -11.3290 2.00000
66 -11.3020 2.00000
67 -11.2311 2.00000
68 -11.1825 2.00000
69 -11.0717 2.00000
70 -11.0250 2.00000
71 -10.9145 2.00000
72 -10.7831 2.00000
73 -10.6900 2.00000
74 -10.6309 2.00000
75 -10.5585 2.00000
76 -10.5458 2.00000
77 -10.4308 2.00000
78 -10.3852 2.00000
79 -10.3379 2.00000
80 -10.2519 2.00000
81 -10.2457 2.00000
82 -10.2239 2.00000
83 -10.1645 2.00000
84 -10.1098 2.00000
85 -10.0695 2.00000
86 -10.0318 2.00000
87 -9.9701 2.00000
88 -9.9322 2.00000
89 -9.8633 2.00000
90 -9.8500 2.00000
91 -9.7682 2.00000
92 -9.7098 2.00000
93 -9.6826 2.00000
94 -9.6541 2.00000
95 -9.6366 2.00000
96 -9.5970 2.00000
97 -9.5794 2.00000
98 -9.5196 2.00000
99 -9.4457 2.00000
100 -9.4243 2.00000
101 -9.4184 2.00000
102 -9.3956 2.00000
103 -9.3716 2.00000
104 -9.3203 2.00000
105 -9.2873 2.00000
106 -9.2781 2.00000
107 -9.2145 2.00000
108 -9.1846 2.00000
109 -9.1241 2.00000
110 -9.1048 2.00000
111 -9.0780 2.00000
112 -9.0509 2.00000
113 -8.9940 2.00000
114 -8.9572 2.00000
115 -8.9403 2.00000
116 -8.9134 2.00000
117 -8.8706 2.00000
118 -8.7870 2.00000
119 -8.7772 2.00000
120 -8.7001 2.00000
121 -8.6248 2.00000
122 -8.6003 2.00000
123 -8.4927 2.00000
124 -8.4486 2.00000
125 -8.4246 2.00000
126 -8.3827 2.00000
127 -8.3475 2.00000
128 -8.3008 2.00000
129 -8.2795 2.00000
130 -8.2460 2.00000
131 -8.2053 2.00000
132 -8.1796 2.00000
133 -8.1170 2.00000
134 -8.0838 2.00000
135 -8.0576 2.00000
136 -8.0251 2.00000
137 -7.9701 2.00000
138 -7.9506 2.00000
139 -7.9206 2.00000
140 -7.8922 2.00000
141 -7.8604 2.00000
142 -7.7948 2.00000
143 -7.7443 2.00000
144 -7.7118 2.00000
145 -7.6976 2.00000
146 -7.6705 2.00000
147 -7.6295 2.00000
148 -7.6050 2.00000
149 -7.5598 2.00000
150 -7.5336 2.00000
151 -7.4706 2.00000
152 -7.4582 2.00000
153 -7.4327 2.00000
154 -7.4128 2.00000
155 -7.3763 2.00000
156 -7.3272 2.00000
157 -7.2722 2.00000
158 -7.2364 2.00000
159 -7.1993 2.00000
160 -7.1817 2.00000
161 -7.1343 2.00000
162 -7.1145 2.00000
163 -7.0566 2.00000
164 -7.0365 2.00000
165 -7.0098 2.00000
166 -6.9835 2.00000
167 -6.9525 2.00000
168 -6.9287 2.00000
169 -6.8936 2.00000
170 -6.8851 2.00000
171 -6.8699 2.00000
172 -6.8529 2.00000
173 -6.8504 2.00000
174 -6.8448 2.00000
175 -6.8159 2.00000
176 -6.7770 2.00000
177 -6.7382 2.00000
178 -6.6971 2.00000
179 -6.6732 2.00000
180 -6.6548 2.00000
181 -6.6327 2.00000
182 -6.5923 2.00000
183 -6.5803 2.00000
184 -6.5562 2.00000
185 -6.5082 2.00000
186 -6.4851 2.00000
187 -6.4316 2.00000
188 -6.4270 2.00000
189 -6.3825 2.00000
190 -6.3376 2.00000
191 -6.2914 2.00000
192 -6.2488 2.00000
193 -6.2356 2.00000
194 -6.2064 2.00000
195 -6.1023 2.00000
196 -6.0822 2.00000
197 -6.0149 2.00000
198 -5.9672 2.00000
199 -5.9487 2.00000
200 -5.9084 2.00000
201 -5.8955 2.00000
202 -5.8295 2.00000
203 -5.8046 2.00000
204 -5.7861 2.00000
205 -5.7327 2.00000
206 -5.6906 2.00000
207 -5.6590 2.00000
208 -5.6166 2.00000
209 -5.5826 2.00000
210 -5.4679 2.00000
211 -5.4030 2.00000
212 -5.3283 2.00000
213 -5.2856 2.00000
214 -5.2530 2.00000
215 -5.2032 2.00000
216 -5.1662 2.00000
217 -5.1554 2.00000
218 -5.1250 2.00000
219 -5.0863 2.00000
220 -5.0543 2.00000
221 -5.0408 2.00000
222 -5.0308 2.00000
223 -4.9859 2.00000
224 -4.9345 2.00000
225 -4.9128 2.00000
226 -4.8440 2.00000
227 -4.8055 2.00000
228 -4.7878 2.00000
229 -4.7619 2.00000
230 -4.7131 2.00000
231 -4.6942 2.00000
232 -4.6623 2.00000
233 -4.6162 2.00000
234 -4.5861 2.00000
235 -4.5646 2.00000
236 -4.5226 2.00000
237 -4.5134 2.00000
238 -4.4828 2.00000
239 -4.4372 2.00000
240 -4.4100 2.00000
241 -4.3775 2.00000
242 -4.3212 2.00000
243 -4.2826 2.00000
244 -4.2170 2.00000
245 -4.1180 2.00000
246 -4.0838 2.00000
247 -4.0201 2.00000
248 -3.9619 2.00000
249 -3.9325 2.00000
250 -3.8601 2.00000
251 -3.7819 2.00000
252 -3.7559 2.00000
253 -3.7115 2.00000
254 -3.5897 2.00000
255 -3.5317 2.00000
256 -3.4893 2.00000
257 -3.4654 2.00000
258 -3.4100 2.00000
259 -3.3582 2.00000
260 -3.2615 2.00000
261 -3.2253 2.00000
262 -3.1907 2.00000
263 -3.1258 2.00000
264 -3.0998 2.00000
265 -3.0591 2.00000
266 -3.0069 2.00000
267 -2.9702 2.00000
268 -2.9343 2.00000
269 -2.8631 2.00000
270 -2.8110 2.00000
271 -2.7734 2.00002
272 -2.7561 2.00003
273 -2.7035 2.00013
274 -2.6687 2.00035
275 -2.6571 2.00047
276 -2.6322 2.00089
277 -2.5904 2.00237
278 -2.5679 2.00385
279 -2.5063 2.01247
280 -2.4885 2.01676
281 -2.3913 2.05534
282 -2.3621 2.06668
283 -2.3449 2.07039
284 -2.3105 2.06478
285 -2.2940 2.05278
286 -2.2671 2.01501
287 -2.2360 1.93523
288 -2.1299 1.31861
289 -2.1226 1.26034
290 -2.0633 0.76461
291 -2.0199 0.43545
292 -1.9282 0.01193
293 -1.8710 -0.06548
294 -1.8150 -0.06482
295 -1.7702 -0.04556
296 -1.7433 -0.03361
297 -1.6907 -0.01579
298 -1.6500 -0.00773
299 -1.5887 -0.00218
300 -1.5632 -0.00121
301 -1.5069 -0.00029
302 -1.4399 -0.00004
303 -1.3931 -0.00001
304 -1.3769 -0.00001
305 -1.2752 -0.00000
306 -1.1965 -0.00000
307 -1.0797 -0.00000
308 -1.0531 -0.00000
309 -0.9614 -0.00000
310 -0.9123 -0.00000
311 -0.8494 -0.00000
312 -0.7561 -0.00000
313 -0.7170 -0.00000
314 -0.6765 -0.00000
315 -0.5951 -0.00000
316 -0.5779 -0.00000
317 -0.5572 -0.00000
318 -0.4265 -0.00000
319 -0.3511 -0.00000
320 -0.2994 -0.00000
321 -0.2252 -0.00000
322 -0.1719 -0.00000
323 -0.1270 -0.00000
324 -0.0983 -0.00000
325 -0.0301 -0.00000
326 -0.0066 -0.00000
327 0.0107 -0.00000
328 0.0466 -0.00000
329 0.0834 -0.00000
330 0.1175 -0.00000
331 0.1848 -0.00000
332 0.1937 -0.00000
333 0.2287 -0.00000
334 0.2665 -0.00000
335 0.3090 -0.00000
336 0.3344 -0.00000
337 0.3641 -0.00000
338 0.4078 -0.00000
339 0.4506 -0.00000
340 0.4693 -0.00000
341 0.5049 -0.00000
342 0.5283 -0.00000
343 0.5881 -0.00000
344 0.6189 -0.00000
345 0.6389 -0.00000
346 0.6594 -0.00000
347 0.7030 -0.00000
348 0.7402 -0.00000
349 0.7619 -0.00000
350 0.8288 -0.00000
351 0.8490 -0.00000
352 0.8635 -0.00000
353 0.9027 -0.00000
354 0.9209 -0.00000
355 0.9664 -0.00000
356 0.9849 -0.00000
357 1.0248 -0.00000
358 1.0684 -0.00000
359 1.1016 -0.00000
360 1.1430 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.485 27.191 0.003 0.019 0.000 0.005 0.036 0.001
27.191 37.951 0.004 0.027 0.001 0.007 0.050 0.001
0.003 0.004 4.328 0.000 -0.001 8.074 0.001 -0.003
0.019 0.027 0.000 4.326 -0.001 0.001 8.070 -0.001
0.000 0.001 -0.001 -0.001 4.323 -0.003 -0.001 8.065
0.005 0.007 8.074 0.001 -0.003 15.071 0.001 -0.005
0.036 0.050 0.001 8.070 -0.001 0.001 15.065 -0.002
0.001 0.001 -0.003 -0.001 8.065 -0.005 -0.002 15.055
total augmentation occupancy for first ion, spin component: 1
6.789 -3.130 -0.544 1.984 -0.393 0.202 -0.772 0.150
-3.130 1.767 0.379 -1.550 0.256 -0.120 0.534 -0.089
-0.544 0.379 2.471 -0.260 -0.326 -0.665 0.080 0.198
1.984 -1.550 -0.260 4.146 -0.439 0.075 -1.225 0.172
-0.393 0.256 -0.326 -0.439 3.275 0.201 0.175 -0.823
0.202 -0.120 -0.665 0.075 0.201 0.199 -0.025 -0.080
-0.772 0.534 0.080 -1.225 0.175 -0.025 0.386 -0.064
0.150 -0.089 0.198 0.172 -0.823 -0.080 -0.064 0.233
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186092.58020184417.57248************ 15.98006 48.95577 26.21419
Hartree190311.35628189140.39533************ -130.33396 61.49957 58.48613
E(xc) -2229.80187 -2227.94701 -2228.48646 -1.21031 0.00483 -0.66272
Local ************************374638.98548 74.27263 -106.07050 -95.14964
n-local 1996.19342 1879.13634 1960.84896 40.17563 0.31402 4.48579
augment -162.64342 -149.56277 -175.29257 -5.93744 -0.29525 0.75828
Kinetic 7527.35791 7427.43856 7387.60115 15.90556 -1.13592 24.99701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.2536124 -2.7168603 -3.8107316 8.8521569 3.2725199 19.1290345
in kB 2.9096552 -0.5546051 -0.7779021 1.8070313 0.6680345 3.9048974
external PRESSURE = 0.5257160 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.690E+01 -.290E+02 0.190E+03 0.629E+01 0.283E+02 -.196E+03 0.868E+00 0.182E+00 0.604E+01 -.333E-04 -.179E-04 0.255E-04
-.456E+01 0.316E+02 0.182E+03 0.449E+01 -.278E+02 -.188E+03 0.349E-01 -.580E+01 0.714E+01 -.279E-04 -.331E-04 0.285E-04
-.948E-02 -.377E+01 0.410E+03 0.103E+00 0.383E+01 -.411E+03 -.554E-01 -.503E-01 0.139E+01 -.362E-04 0.706E-06 0.785E-05
0.217E+01 -.133E+01 0.412E+03 -.232E+01 0.162E+01 -.414E+03 0.793E-01 -.136E+00 0.117E+01 0.163E-04 0.378E-04 -.125E-04
0.149E+01 0.169E+01 0.299E+03 -.141E+01 -.166E+01 -.298E+03 0.178E+00 -.519E+00 -.105E+01 -.320E-05 0.264E-04 -.247E-04
0.472E+01 -.544E+01 0.169E+03 -.562E+01 0.557E+01 -.175E+03 0.259E+00 -.583E+00 0.493E+01 -.179E-04 0.403E-05 -.459E-04
0.997E+00 -.213E+01 0.519E+03 -.105E+01 0.224E+01 -.522E+03 0.824E-01 -.136E+00 0.244E+01 -.270E-05 0.249E-04 0.400E-04
0.362E+01 -.339E+02 0.199E+03 -.269E+01 0.352E+02 -.205E+03 -.133E+01 -.282E+01 0.685E+01 -.297E-04 -.500E-04 -.529E-04
-.658E+01 -.439E+01 0.426E+03 0.654E+01 0.431E+01 -.427E+03 0.155E+00 0.187E+00 0.131E+01 0.830E-05 0.486E-05 -.123E-04
0.142E+01 -.652E+01 0.417E+03 -.138E+01 0.638E+01 -.418E+03 -.802E-01 0.166E+00 0.118E+01 -.442E-04 -.977E-05 -.641E-05
-.444E+01 -.121E+02 0.291E+03 0.383E+01 0.117E+02 -.290E+03 0.665E+00 0.106E+00 -.967E-01 -.503E-04 -.783E-05 -.182E-04
0.734E+01 -.661E+01 0.180E+03 -.712E+01 0.553E+01 -.186E+03 -.734E+00 0.145E+01 0.615E+01 -.683E-04 0.263E-04 -.529E-04
-.188E+01 -.370E+01 0.525E+03 0.200E+01 0.335E+01 -.527E+03 -.673E-01 0.205E+00 0.216E+01 -.200E-04 -.382E-05 0.481E-04
-.284E+01 0.829E+01 0.249E+03 0.650E+01 -.914E+01 -.254E+03 -.635E+01 0.697E+00 0.208E+01 0.206E-04 -.145E-04 0.110E-03
0.752E+00 0.753E+01 0.427E+03 -.804E+00 -.751E+01 -.428E+03 -.580E-01 -.253E+00 0.850E+00 0.574E-04 -.404E-04 -.519E-04
-.623E+01 0.312E+01 0.421E+03 0.632E+01 -.316E+01 -.422E+03 -.573E-01 -.276E-01 0.141E+01 -.321E-04 -.475E-04 -.533E-04
-.197E+02 -.290E+01 0.311E+03 0.184E+02 0.246E+01 -.310E+03 0.140E+01 0.735E+00 -.520E+00 -.272E-04 -.164E-05 -.233E-04
-.332E+02 0.251E+01 0.219E+03 0.328E+02 -.508E+01 -.223E+03 -.132E+00 0.294E+01 0.461E+01 -.286E-04 0.410E-04 -.181E-03
-.247E+01 0.344E+01 0.528E+03 0.233E+01 -.376E+01 -.531E+03 0.102E+00 0.324E+00 0.242E+01 0.154E-04 -.389E-04 0.369E-04
0.135E+02 0.283E+02 0.199E+03 -.125E+02 -.284E+02 -.208E+03 -.814E+00 0.126E+01 0.108E+02 0.431E-04 -.617E-04 -.984E-04
0.253E+01 0.237E+01 0.413E+03 -.261E+01 -.246E+01 -.414E+03 -.150E-01 -.868E-01 0.139E+01 0.221E-04 0.294E-04 -.409E-04
-.158E+01 0.728E+01 0.415E+03 0.155E+01 -.708E+01 -.416E+03 0.748E-01 -.114E+00 0.100E+01 0.262E-04 0.180E-04 -.761E-04
-.122E+01 0.160E+02 0.314E+03 0.969E+00 -.160E+02 -.312E+03 0.383E+00 -.732E-01 -.165E+01 0.319E-04 -.196E-04 -.100E-03
0.508E+00 0.354E+01 0.521E+03 -.513E+00 -.339E+01 -.524E+03 0.491E-01 -.231E+00 0.247E+01 0.305E-04 0.188E-04 0.338E-04
-.274E+01 -.232E+01 0.412E+03 0.285E+01 0.214E+01 -.414E+03 0.119E-01 0.176E+00 0.132E+01 0.190E-04 0.485E-04 -.456E-04
-.403E+01 -.779E+00 0.295E+03 0.389E+01 0.616E+00 -.295E+03 -.391E-01 0.610E+00 0.500E-01 -.697E-05 0.204E-04 -.108E-03
0.893E+00 -.435E+00 0.408E+03 -.801E+00 0.366E+00 -.409E+03 -.119E+00 0.386E-01 0.104E+01 -.352E-04 0.252E-04 -.472E-04
-.448E+01 -.193E+02 0.177E+03 0.471E+01 0.171E+02 -.183E+03 -.576E+00 0.285E+01 0.576E+01 0.216E-04 -.197E-04 -.207E-03
-.110E+01 -.942E+00 0.518E+03 0.126E+01 0.602E+00 -.520E+03 -.138E+00 0.287E+00 0.229E+01 -.130E-04 0.467E-04 0.324E-04
0.299E+02 -.301E+02 0.168E+03 -.277E+02 0.303E+02 -.178E+03 -.243E+01 0.279E+00 0.979E+01 0.107E-03 -.551E-05 0.637E-04
0.939E-02 -.164E+01 0.520E+03 -.723E-01 0.173E+01 -.523E+03 0.290E-01 -.105E+00 0.266E+01 0.231E-04 0.474E-04 0.314E-04
0.427E+01 -.940E+01 0.422E+03 -.420E+01 0.933E+01 -.424E+03 -.286E-01 -.394E-01 0.135E+01 0.216E-04 0.119E-06 -.153E-05
0.902E+01 -.107E+02 0.297E+03 -.868E+01 0.109E+02 -.297E+03 -.417E+00 -.225E+00 0.540E+00 0.134E-04 0.148E-04 -.218E-04
-.393E+01 -.993E+01 0.417E+03 0.388E+01 0.977E+01 -.418E+03 -.932E-03 0.110E+00 0.116E+01 0.197E-04 0.400E-05 0.185E-05
-.775E+01 -.955E+01 0.298E+03 0.671E+01 0.919E+01 -.297E+03 0.990E+00 0.531E+00 -.735E+00 0.825E-05 -.148E-06 -.358E-04
-.360E+01 -.256E+02 0.209E+03 0.287E+01 0.241E+02 -.216E+03 0.747E-01 0.979E+00 0.795E+01 -.596E-04 0.163E-03 -.952E-04
-.879E-01 -.633E+01 0.525E+03 0.106E+00 0.600E+01 -.528E+03 -.261E-02 0.320E+00 0.265E+01 0.194E-04 0.723E-05 0.437E-04
0.110E+02 0.316E+01 0.227E+03 -.121E+02 -.176E+01 -.234E+03 0.112E+01 -.148E+01 0.821E+01 0.277E-04 0.106E-03 -.649E-04
0.261E+01 -.457E+01 0.524E+03 -.255E+01 0.466E+01 -.527E+03 -.979E-01 -.168E-01 0.257E+01 -.893E-05 -.380E-05 0.448E-04
0.389E+01 0.330E+01 0.419E+03 -.396E+01 -.331E+01 -.420E+03 0.115E-01 -.654E-01 0.129E+01 -.226E-04 -.184E-04 -.337E-04
0.115E+02 0.110E+01 0.309E+03 -.104E+02 -.446E+00 -.308E+03 -.117E+01 -.409E+00 -.662E+00 -.138E-04 0.216E-04 -.592E-04
0.373E+01 0.118E+00 0.432E+03 -.371E+01 0.254E+00 -.433E+03 -.348E-01 -.285E+00 0.127E+01 0.398E-04 0.508E-06 -.171E-04
0.448E+01 -.828E+01 0.323E+03 -.464E+01 0.829E+01 -.322E+03 0.400E+00 -.396E+00 -.152E+01 0.268E-04 0.236E-04 -.301E-05
0.798E+01 0.173E+02 0.197E+03 -.890E+01 -.152E+02 -.205E+03 -.354E-01 -.394E+01 0.594E+01 0.366E-04 0.747E-05 -.936E-04
0.308E+01 0.114E+01 0.528E+03 -.309E+01 -.113E+01 -.531E+03 0.424E-01 -.891E-01 0.237E+01 -.294E-05 -.206E-04 0.327E-04
0.801E+01 0.259E+02 0.201E+03 -.750E+01 -.230E+02 -.208E+03 -.676E+00 -.415E+01 0.604E+01 -.107E-04 -.175E-04 -.151E-03
-.799E+00 0.196E+01 0.524E+03 0.785E+00 -.189E+01 -.527E+03 -.447E-01 0.605E-01 0.256E+01 -.331E-04 -.273E-04 0.332E-04
-.306E+01 0.693E+01 0.413E+03 0.309E+01 -.699E+01 -.414E+03 -.241E-01 0.127E+00 0.143E+01 -.530E-04 -.220E-04 -.771E-04
-.807E+01 0.823E+01 0.302E+03 0.809E+01 -.821E+01 -.302E+03 -.164E+00 0.321E+00 0.395E+00 -.380E-04 -.244E-04 -.109E-03
0.454E+01 0.770E+01 0.416E+03 -.459E+01 -.768E+01 -.417E+03 -.367E-01 -.233E-02 0.126E+01 -.199E-05 -.318E-04 -.472E-04
0.622E+01 0.564E+01 0.302E+03 -.637E+01 -.569E+01 -.301E+03 0.296E+00 -.217E+00 -.237E+00 -.130E-04 -.327E-04 -.703E-04
-.511E+01 -.350E+01 0.162E+03 0.460E+01 0.269E+01 -.168E+03 0.177E+00 0.128E+01 0.596E+01 0.305E-04 0.371E-06 -.186E-03
0.379E+00 0.448E+01 0.520E+03 -.392E+00 -.459E+01 -.523E+03 0.600E-01 0.140E-01 0.251E+01 -.339E-04 -.216E-04 0.298E-04
0.113E+01 0.302E+02 0.172E+03 0.954E+00 -.288E+02 -.180E+03 -.141E+01 -.194E+01 0.818E+01 -.150E-04 0.221E-04 -.187E-03
-.194E+01 0.445E+01 0.521E+03 0.197E+01 -.453E+01 -.524E+03 -.808E-01 0.128E+00 0.262E+01 -.372E-05 -.361E-05 0.331E-04
-.534E+01 0.628E+01 0.287E+03 0.459E+01 -.670E+01 -.286E+03 0.804E+00 0.208E+00 -.558E+00 -.164E-04 0.462E-05 -.128E-03
0.124E+01 0.131E+01 0.518E+03 -.136E+01 -.107E+01 -.521E+03 0.752E-01 -.187E+00 0.252E+01 -.126E-04 0.253E-04 0.398E-04
0.640E+01 -.131E+01 0.295E+03 -.534E+01 0.193E+01 -.295E+03 -.105E+01 -.299E+00 -.262E+00 0.878E-05 0.823E-06 -.269E-04
-.155E+01 -.492E+01 0.520E+03 0.151E+01 0.481E+01 -.523E+03 -.216E-01 0.185E+00 0.256E+01 -.901E-05 0.526E-05 0.525E-04
-.868E+01 -.182E+02 0.314E+03 0.861E+01 0.180E+02 -.313E+03 -.252E+00 0.757E+00 -.384E+00 0.124E-04 -.323E-07 -.187E-05
-.140E+01 -.172E+01 0.531E+03 0.138E+01 0.202E+01 -.533E+03 -.107E-02 -.263E+00 0.282E+01 0.303E-04 -.140E-04 0.409E-04
0.952E+01 0.137E+02 0.329E+03 -.808E+01 -.135E+02 -.329E+03 -.130E+01 -.440E+00 0.446E+00 0.509E-04 -.198E-05 -.172E-04
0.238E+01 0.543E+01 0.526E+03 -.229E+01 -.505E+01 -.528E+03 -.955E-01 -.288E+00 0.224E+01 0.184E-04 -.365E-04 0.288E-04
0.127E+02 0.107E+02 0.294E+03 -.115E+02 -.102E+02 -.293E+03 -.117E+01 -.457E+00 -.981E-03 0.150E-04 -.178E-04 -.801E-04
-.228E+02 0.516E+02 -.395E+03 0.285E+02 -.719E+02 0.406E+03 -.556E+01 0.204E+02 -.115E+02 0.903E-04 -.919E-04 -.384E-03
0.355E+02 -.537E+02 -.350E+03 -.542E+02 0.617E+02 0.336E+03 0.197E+02 -.660E+01 0.153E+02 0.104E-03 -.873E-04 -.331E-03
-.665E+02 0.361E+02 -.339E+03 0.790E+02 -.429E+02 0.345E+03 -.124E+02 0.685E+01 -.644E+01 0.269E-04 0.548E-04 -.398E-03
0.343E+02 0.608E+02 -.251E+03 -.444E+02 -.603E+02 0.238E+03 0.103E+02 0.254E+00 0.123E+02 -.325E-04 0.132E-04 -.283E-03
-.764E+01 0.458E+01 -.441E+03 0.115E+02 0.699E+01 0.457E+03 -.464E+01 -.111E+02 -.162E+02 0.580E-04 0.424E-05 -.306E-03
-.370E+02 0.436E+02 -.346E+03 0.426E+02 -.619E+02 0.332E+03 -.600E+01 0.189E+02 0.146E+02 -.910E-04 0.154E-04 -.187E-03
0.243E+02 0.148E+02 -.396E+03 -.364E+02 -.186E+02 0.409E+03 0.117E+02 0.250E+01 -.126E+02 -.163E-03 0.462E-04 -.206E-03
-.416E+02 -.686E+02 -.291E+03 0.585E+02 0.868E+02 0.296E+03 -.165E+02 -.179E+02 -.578E+01 -.311E-04 0.268E-04 -.285E-03
-.743E+01 0.643E+02 -.183E+03 0.104E+02 -.811E+02 0.173E+03 -.356E+01 0.167E+02 0.882E+01 -.322E-04 0.106E-04 0.195E-04
-.201E+02 -.108E+03 -.357E+03 0.143E+02 0.116E+03 0.365E+03 0.644E+01 -.619E+01 -.816E+01 0.530E-04 -.144E-03 -.145E-03
-.426E+02 -.659E+02 -.313E+03 0.522E+02 0.767E+02 0.295E+03 -.861E+01 -.112E+02 0.181E+02 -.168E-03 0.840E-04 -.982E-04
-.515E+01 0.347E+02 -.254E+03 0.113E+02 -.340E+02 0.251E+03 -.624E+01 -.146E+01 0.243E+01 0.254E-04 0.533E-05 -.206E-03
0.421E+02 -.396E+02 -.231E+03 -.443E+02 0.370E+02 0.232E+03 0.250E+01 0.263E+01 -.144E+01 0.691E-04 -.716E-05 -.247E-03
-.132E+02 -.540E+02 -.306E+03 0.139E+02 0.550E+02 0.309E+03 -.105E+01 -.793E+00 -.352E+01 -.572E-06 -.411E-04 -.251E-03
-.492E+02 -.970E+02 -.349E+03 0.630E+02 0.107E+03 0.336E+03 -.134E+02 -.107E+02 0.134E+02 0.542E-04 -.122E-03 -.310E-03
-.371E+02 0.693E+02 -.191E+03 0.449E+02 -.867E+02 0.189E+03 -.769E+01 0.173E+02 0.175E+01 -.638E-04 -.575E-04 -.227E-03
0.519E+02 -.645E+01 -.376E+03 -.649E+02 0.129E+02 0.363E+03 0.129E+02 -.530E+01 0.135E+02 -.116E-03 0.260E-04 -.475E-03
-.145E+02 -.320E+02 -.293E+03 0.285E+02 0.427E+02 0.284E+03 -.144E+02 -.111E+02 0.885E+01 -.469E-04 -.873E-04 -.405E-03
-.662E+02 0.975E+02 -.303E+03 0.741E+02 -.112E+03 0.299E+03 -.726E+01 0.143E+02 0.460E+01 0.147E-04 -.256E-04 -.349E-03
0.566E+02 -.576E+01 -.198E+03 -.745E+02 0.129E+02 0.192E+03 0.178E+02 -.549E+01 0.546E+01 -.273E-04 0.903E-04 -.207E-03
-.606E+02 0.717E+02 -.266E+03 0.733E+02 -.762E+02 0.272E+03 -.125E+02 0.339E+01 -.584E+01 -.293E-04 0.584E-04 -.305E-03
0.577E+02 0.631E+02 -.884E+02 -.638E+02 -.764E+02 0.813E+02 0.592E+01 0.140E+02 0.725E+01 0.585E-04 -.132E-04 -.303E-04
-.198E+02 -.166E+02 -.161E+03 0.174E+02 0.687E+01 0.161E+03 0.222E+01 0.942E+01 -.456E+00 0.108E-03 0.319E-04 -.376E-04
-.138E+03 -.471E+02 -.207E+03 0.160E+03 0.629E+02 0.216E+03 -.218E+02 -.147E+02 -.625E+01 -.934E-05 0.776E-04 -.101E-03
0.462E+01 0.854E+02 -.305E+03 -.425E+01 -.100E+03 0.286E+03 -.136E+01 0.144E+02 0.198E+02 0.263E-04 -.430E-04 -.359E-03
0.957E+02 0.926E+01 -.369E+03 -.120E+03 -.607E+01 0.380E+03 0.249E+02 -.361E+01 -.111E+02 0.310E-04 0.335E-04 -.178E-03
0.715E+02 0.945E+02 -.241E+03 -.706E+02 -.115E+03 0.237E+03 -.882E+00 0.198E+02 0.380E+01 0.168E-04 0.874E-04 -.186E-03
0.606E+02 -.124E+03 -.203E+03 -.749E+02 0.134E+03 0.202E+03 0.140E+02 -.100E+02 -.133E+00 -.132E-04 0.470E-04 -.199E-03
-.356E+02 -.251E+02 -.255E+03 0.447E+02 0.371E+02 0.244E+03 -.840E+01 -.117E+02 0.109E+02 0.101E-03 0.235E-04 -.174E-03
0.339E+02 0.150E+02 -.443E+03 -.379E+02 -.272E+02 0.459E+03 0.332E+01 0.130E+02 -.158E+02 -.560E-04 0.138E-04 -.184E-03
0.176E+02 -.895E+01 -.335E+03 -.340E+02 0.127E+02 0.322E+03 0.171E+02 -.302E+01 0.137E+02 -.103E-03 0.365E-05 -.246E-03
0.871E+01 -.457E+02 -.352E+03 -.206E+01 0.537E+02 0.346E+03 -.609E+01 -.844E+01 0.619E+01 0.274E-04 0.216E-04 -.230E-03
-.111E+02 -.438E+02 -.220E+03 0.193E+02 0.531E+02 0.226E+03 -.823E+01 -.753E+01 -.529E+01 0.641E-04 -.966E-04 -.222E-03
0.880E+02 0.641E+02 -.334E+03 -.101E+03 -.600E+02 0.327E+03 0.121E+02 -.371E+01 0.675E+01 0.201E-04 -.436E-04 -.340E-03
0.881E+01 -.474E+02 -.356E+03 -.580E+01 0.616E+02 0.361E+03 -.306E+01 -.138E+02 -.546E+01 -.465E-04 -.216E-04 -.346E-03
-.126E+02 -.204E+02 -.159E+03 0.234E+02 0.288E+02 0.151E+03 -.108E+02 -.842E+01 0.588E+01 0.330E-04 -.234E-04 -.225E-03
-.882E+02 0.167E+03 -.704E+03 0.924E+02 -.190E+03 0.706E+03 -.534E+01 0.253E+02 -.181E+01 0.279E-05 0.736E-04 0.926E-04
-.476E+01 0.242E+02 -.382E+03 0.242E+01 -.206E+02 0.380E+03 0.302E+01 -.394E+01 0.867E+00 -.708E-05 0.318E-04 -.831E-04
-.136E+02 -.209E+02 -.384E+03 0.122E+02 0.156E+02 0.379E+03 0.160E+01 0.621E+01 0.526E+01 -.682E-04 0.214E-04 -.761E-04
-.738E+01 -.181E+02 -.414E+03 0.930E+01 0.156E+02 0.406E+03 -.185E+01 0.246E+01 0.845E+01 -.697E-04 -.349E-04 -.692E-04
-.747E+01 0.128E+02 -.397E+03 0.901E+01 -.107E+02 0.391E+03 -.169E+01 -.245E+01 0.500E+01 0.165E-03 -.267E-04 -.139E-03
0.107E+02 -.346E+02 -.386E+03 -.663E+01 0.336E+02 0.381E+03 -.430E+01 0.798E+00 0.582E+01 -.368E-04 0.198E-04 -.200E-03
0.102E+02 -.336E+01 -.371E+03 -.113E+02 0.590E+01 0.368E+03 0.146E+01 -.201E+01 0.350E+01 -.137E-03 -.123E-03 -.153E-03
0.117E+02 0.272E+02 -.364E+03 -.899E+01 -.250E+02 0.359E+03 -.282E+01 -.314E+01 0.512E+01 -.116E-03 -.575E-04 -.185E-03
0.291E+01 0.187E+01 -.398E+03 -.296E+01 -.305E+01 0.393E+03 -.169E+00 0.111E+01 0.500E+01 -.121E-04 0.320E-04 -.129E-03
-.851E+00 0.308E+02 -.386E+03 -.309E+00 -.319E+02 0.384E+03 0.106E+01 0.830E+00 0.256E+01 -.405E-04 0.499E-04 -.110E-03
-.166E+02 0.199E+02 -.318E+03 0.222E+02 -.219E+02 0.308E+03 -.638E+01 0.905E+00 0.111E+02 -.509E-04 0.105E-03 -.923E-04
-.294E+02 -.749E+02 -.272E+03 0.298E+02 0.695E+02 0.270E+03 0.161E+01 0.515E+01 0.122E+01 0.290E-04 -.128E-03 -.238E-04
-.231E+02 -.690E+00 -.334E+03 0.237E+02 0.204E+01 0.331E+03 -.121E+00 -.110E+01 0.327E+01 0.121E-03 0.672E-05 -.499E-04
-.283E+01 0.140E+02 -.376E+03 -.136E+00 -.205E+02 0.369E+03 0.350E+01 0.668E+01 0.647E+01 -.276E-04 -.109E-04 -.117E-03
0.250E+02 0.148E+02 -.232E+03 -.249E+02 -.121E+02 0.236E+03 -.516E+00 -.234E+01 -.652E+01 0.131E-03 0.255E-05 -.649E-04
0.274E+02 -.370E+02 -.421E+03 -.280E+02 0.363E+02 0.419E+03 0.723E+00 0.994E+00 0.317E+01 0.263E-04 0.447E-04 -.819E-04
0.175E+02 -.187E+02 -.296E+03 -.169E+02 0.193E+02 0.292E+03 -.639E+00 -.388E+00 0.385E+01 0.312E-04 -.344E-04 -.153E-03
-.709E+00 -.592E+01 -.397E+03 0.176E+01 0.970E+01 0.390E+03 -.169E+01 -.432E+01 0.718E+01 -.103E-04 0.188E-04 -.855E-04
-.650E+01 0.775E+01 -.390E+03 0.501E+01 -.104E+02 0.386E+03 0.149E+01 0.205E+01 0.469E+01 0.708E-05 0.128E-04 -.177E-03
0.267E+02 0.267E+02 -.353E+03 -.257E+02 -.235E+02 0.351E+03 -.189E+01 -.390E+01 0.140E+01 0.268E-04 -.596E-04 -.185E-03
0.870E+01 0.141E+02 -.430E+03 -.936E+01 -.130E+02 0.427E+03 0.823E+00 -.144E+01 0.298E+01 0.268E-04 -.291E-06 -.128E-03
-.278E+01 0.423E+01 -.359E+03 0.201E+01 -.512E+01 0.353E+03 0.416E+00 0.335E+00 0.512E+01 0.850E-04 -.746E-04 -.120E-03
0.771E+01 0.138E+02 -.411E+03 -.569E+01 -.161E+02 0.404E+03 -.205E+01 0.202E+01 0.708E+01 0.394E-04 -.961E-05 -.113E-03
0.778E+00 0.628E+01 -.364E+03 -.529E-01 -.216E+01 0.357E+03 -.910E+00 -.345E+01 0.801E+01 -.602E-04 0.359E-04 -.609E-04
-.654E+01 -.734E+01 -.340E+03 0.355E+01 0.103E+02 0.339E+03 0.446E+01 -.341E+01 -.462E+00 0.197E-04 0.547E-04 -.128E-03
-.447E+01 -.444E+00 -.260E+03 0.449E+01 0.429E+00 0.260E+03 -.217E-01 0.129E-01 -.117E+00 0.161E-04 0.108E-03 0.557E-04
0.130E+03 -.321E+02 -.570E+03 -.131E+03 0.324E+02 0.569E+03 0.190E+01 -.268E+00 -.134E-01 0.923E-04 -.368E-04 0.141E-03
0.586E+01 -.526E+02 -.513E+03 -.569E+01 0.535E+02 0.520E+03 0.631E+00 -.304E+01 -.413E+01 0.111E-03 -.579E-04 0.580E-04
-.106E+03 0.123E+02 -.625E+03 0.110E+03 -.147E+02 0.624E+03 -.855E+00 -.909E-01 -.477E+01 0.410E-04 -.858E-04 0.161E-03
0.436E+02 -.299E+02 -.664E+02 -.482E+02 0.329E+02 0.665E+02 0.460E+01 -.301E+01 -.133E+00 -.509E-05 0.363E-04 0.130E-04
0.990E+01 0.504E+02 -.767E+02 -.110E+02 -.556E+02 0.784E+02 0.111E+01 0.513E+01 -.169E+01 -.775E-05 -.210E-05 0.178E-04
-.212E+02 0.120E+01 -.295E+02 0.232E+02 -.134E+01 0.243E+02 -.198E+01 0.140E+00 0.512E+01 0.784E-05 0.338E-04 0.194E-04
0.430E+02 0.540E+02 -.152E+03 -.453E+02 -.593E+02 0.153E+03 0.194E+01 0.521E+01 -.119E+01 0.367E-04 0.153E-05 0.427E-04
0.530E+02 -.389E+02 -.122E+03 -.561E+02 0.414E+02 0.120E+03 0.363E+01 -.306E+01 0.213E+01 0.215E-04 -.572E-05 0.223E-04
0.124E+02 -.361E+02 -.184E+03 -.115E+02 0.384E+02 0.189E+03 -.129E+01 -.231E+01 -.470E+01 0.143E-04 -.456E-05 0.594E-04
-.963E+01 -.707E+02 -.113E+03 0.108E+02 0.764E+02 0.112E+03 -.523E+00 -.516E+01 0.154E+01 0.176E-04 -.356E-04 0.105E-04
0.262E+02 0.121E+02 -.118E+03 -.250E+02 -.127E+02 0.123E+03 -.731E+00 0.532E+00 -.271E+01 0.315E-04 0.728E-05 -.844E-05
-.369E+02 -.222E+02 -.879E+02 0.407E+02 0.245E+02 0.913E+02 -.375E+01 -.226E+01 -.337E+01 0.130E-04 0.355E-04 0.837E-05
-.242E+02 -.604E+02 -.163E+03 0.259E+02 0.687E+02 0.167E+03 -.726E+00 -.637E+01 -.217E+01 0.179E-04 -.765E-05 0.530E-04
0.214E+02 0.498E+02 -.173E+03 -.263E+02 -.553E+02 0.177E+03 0.411E+01 0.438E+01 -.257E+01 0.163E-04 -.178E-04 0.430E-04
-.564E+02 0.286E+02 -.136E+03 0.565E+02 -.281E+02 0.137E+03 -.255E+01 0.192E+01 0.136E+01 -.981E-05 -.545E-05 0.319E-04
-----------------------------------------------------------------------------------------------
0.369E+02 -.709E+01 -.318E+03 0.362E-12 0.639E-13 0.239E-11 -.370E+02 0.716E+01 0.318E+03 0.441E-03 -.566E-04 -.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.255274 -0.609201 -0.005898
-2.39143 18.28492 10.79530 -0.029398 -2.021153 0.846386
8.90215 15.88120 8.06106 0.038511 0.009547 0.005371
0.13751 17.08306 8.06106 -0.063640 0.151413 -0.094498
-0.53805 18.88584 9.42818 0.265218 -0.492450 -0.062039
-1.04031 14.67935 10.79530 -0.638597 -0.456256 -0.470950
-1.71587 16.48213 6.69394 0.034237 -0.031944 -0.074828
7.72433 13.47749 10.79530 -0.395148 -1.505227 0.373728
6.54652 11.07378 8.06106 0.123538 0.100448 -0.032378
10.25328 12.27563 8.06106 -0.043079 0.029849 -0.098729
9.57771 14.07842 9.42818 0.056684 -0.207106 0.404676
9.07546 9.87192 10.79530 -0.516204 0.358004 -0.689528
8.39990 11.67470 6.69394 0.051122 -0.143355 -0.023393
5.36870 8.67006 10.79530 -2.689784 -0.154404 -3.280662
4.19088 6.26635 8.06106 -0.109291 -0.237201 -0.166544
7.89764 7.46821 8.06106 0.028765 -0.066633 0.022507
7.22208 9.27099 9.42818 0.137128 0.285818 -0.054098
6.71982 5.06449 10.79530 -0.516195 0.362671 -0.029172
6.04426 6.86728 6.69394 -0.041853 0.002098 -0.008918
3.01306 3.86264 10.79530 0.134098 1.153949 2.495336
1.83524 1.45892 8.06106 -0.094604 -0.183316 0.073965
5.54200 2.66078 8.06106 0.050508 0.087658 -0.033996
4.86644 4.46357 9.42818 0.132778 -0.097241 -0.266873
3.68862 2.05985 6.69394 0.044224 -0.085046 -0.032735
3.84427 18.28492 8.06106 0.117005 -0.005329 -0.021100
6.21756 0.85800 9.42818 -0.172350 0.445997 0.203248
10.59988 0.25707 8.06106 -0.025759 -0.030946 -0.107981
6.37321 17.08306 10.79530 -0.346038 0.724678 -0.502771
5.69765 18.88584 6.69394 0.027462 -0.053600 -0.021897
2.66645 15.88120 10.79530 -0.248645 0.440800 0.243077
1.99089 17.68399 6.69394 -0.032998 -0.006842 -0.098141
1.48863 13.47749 8.06106 0.049717 -0.106466 0.000776
0.81307 15.28027 9.42818 -0.078970 -0.012835 0.285094
5.19539 14.67935 8.06106 -0.045644 -0.055195 -0.028398
4.51983 16.48213 9.42818 -0.056273 0.172658 -0.019509
4.01758 12.27563 10.79530 -0.649714 -0.494198 0.737119
3.34201 14.07842 6.69394 0.016746 -0.018401 -0.124632
0.31082 11.07378 10.79530 0.078394 -0.074350 1.106901
-0.36475 12.87656 6.69394 -0.034797 0.070917 -0.086377
-0.86700 8.67006 8.06106 -0.055956 -0.070723 -0.024289
-1.54256 10.47285 9.42818 -0.032205 0.243295 0.087917
2.83976 9.87192 8.06106 -0.012987 0.086541 0.044032
2.16420 11.67470 9.42818 0.240657 -0.388722 -0.174560
1.66194 7.46821 10.79530 -0.960494 -1.881891 -1.940898
0.98638 9.27099 6.69394 0.032192 -0.080833 -0.036061
10.42658 6.26635 10.79530 -0.155755 -1.226345 -0.708255
9.75102 8.06914 6.69394 -0.057638 0.123190 -0.109715
9.24876 3.86264 8.06106 0.007763 0.070182 0.008722
8.57320 5.66542 9.42818 -0.148876 0.332425 0.537103
0.48412 5.06449 8.06106 -0.083905 0.024780 -0.078811
-0.19144 6.86728 9.42818 0.146797 -0.266932 0.440566
11.77770 2.66078 10.79530 -0.334213 0.479613 -0.222189
11.10214 4.46357 6.69394 0.048018 -0.104507 -0.078416
8.07094 1.45892 10.79530 0.674959 -0.534674 0.044830
7.39538 3.26171 6.69394 -0.050989 0.052658 -0.112750
9.92432 2.05985 9.42818 0.059881 -0.213134 0.339112
-0.01814 0.85800 6.69394 -0.043882 0.053109 -0.115920
8.22659 17.68399 9.42818 0.008723 0.323675 0.167234
7.04877 15.28027 6.69394 -0.068244 0.077561 -0.068371
5.87095 12.87656 9.42818 -0.317990 0.549518 0.115815
4.69314 10.47285 6.69394 -0.016371 0.038863 -0.128398
3.51532 8.06914 9.42818 0.139065 -0.217305 -0.338295
2.33750 5.66542 6.69394 -0.010031 0.091768 -0.022305
1.15968 3.26171 9.42818 0.026094 0.060482 0.340743
6.51772 16.41511 12.36673 0.097153 0.187340 -0.245118
7.47982 18.89705 12.35631 1.079989 1.389345 1.356245
8.75469 2.04597 12.25535 0.111073 0.013991 -0.270487
10.01424 4.62518 12.17695 0.244380 0.701220 -0.609717
11.59316 2.39330 12.48669 -0.783629 0.439220 -0.406256
8.16868 6.71635 12.43298 -0.341707 0.505217 0.895787
9.23554 9.42515 12.45069 -0.436221 -1.306767 -0.102453
10.70500 7.11365 12.21547 0.394641 0.309898 -0.475997
7.47166 11.88110 11.98937 -0.603573 -0.053241 -1.703978
8.23930 14.10328 12.29133 0.729761 1.920686 0.388308
9.92680 11.97520 12.32380 0.971219 -0.367989 0.621544
9.34989 17.02458 12.06594 -0.128398 -0.667812 -0.397190
3.08399 13.16601 12.00951 0.292898 0.070330 -0.725725
3.72389 15.74414 12.14111 -0.282300 0.193717 -0.496494
5.53695 13.63514 12.34407 0.433632 -0.593217 0.795549
2.03700 18.23658 11.87368 0.070362 -0.157436 -0.894125
6.39141 1.34532 12.37114 -0.127026 1.139074 0.698419
4.90954 18.40809 12.19972 -0.373705 -0.452533 -0.240074
4.23929 3.68646 12.20455 0.637670 0.076769 0.223684
5.72767 5.97620 12.01869 -0.109363 1.644563 -0.356898
7.02488 4.06060 12.09347 0.160098 -1.046490 -0.043491
3.89430 8.61852 11.91685 -0.209390 0.684390 0.195271
4.66265 11.11237 11.95259 -0.199645 -0.326966 -0.544681
6.33440 8.71377 12.04938 0.590000 1.155422 2.553813
0.04675 5.23268 12.34247 -0.986710 -0.466300 0.691512
1.11748 7.70488 12.42436 0.625162 -0.415338 -0.313615
-0.53709 10.14281 12.10823 0.077938 -0.553177 -0.812445
0.30642 12.42201 11.96446 -0.359392 0.509259 -1.046077
1.74226 10.47272 12.22296 0.768294 0.280617 0.160030
-1.35075 14.74614 12.47344 -0.697290 0.865788 0.268146
-0.60634 17.33959 12.30517 0.736860 0.721408 0.347458
1.27784 15.22921 12.29160 0.564191 -0.474549 0.020900
0.76726 0.26443 11.91178 -0.084639 1.741137 0.352014
2.05641 2.99920 12.27673 -0.785268 0.362152 -0.080817
3.53579 0.76373 12.23668 -0.047365 0.387307 0.054137
2.62256 5.52597 11.95173 0.026694 -0.076747 -1.516979
4.87919 8.24018 14.33340 -1.126633 1.947315 0.377467
9.80853 3.21535 13.22499 0.681335 -0.385443 -0.801631
9.36632 7.65601 13.23075 0.163985 0.986648 0.409843
8.57872 12.56343 13.20643 0.070585 -0.062304 0.447910
7.90637 17.43675 13.18100 -0.139802 -0.305715 -0.304308
4.12471 14.26635 13.07576 -0.204569 -0.244107 0.567574
4.83392 16.82688 13.04515 0.390171 0.516965 0.689742
3.40186 18.97463 12.96918 -0.157746 -0.983091 -0.440554
7.28391 2.64474 13.17450 -0.216443 -0.071410 0.289054
5.50872 4.55838 13.13458 -0.096293 -0.324578 -0.090826
6.62264 7.25842 12.91161 -0.799721 -1.079801 0.488580
4.68502 9.63344 13.16450 2.040990 -0.278644 -0.034346
5.94006 11.99272 12.92572 0.454507 0.251059 -0.010235
1.31937 6.00071 13.13801 0.535889 0.210013 -0.195473
2.28795 8.95065 12.77063 -0.355214 0.327621 -2.612575
0.46527 11.11823 13.34740 0.191918 0.289010 0.761252
1.48826 13.50853 12.68217 -0.063117 0.155399 0.248060
-0.05332 15.94920 13.18761 -0.646951 -0.534752 -0.203447
0.61870 18.38634 13.08196 -0.001722 -0.617471 0.435439
2.03712 1.42026 12.98605 -0.826968 -0.783271 -0.471686
2.91059 4.20082 13.39846 0.158592 -0.342284 -0.307247
11.85459 0.71488 12.99842 -0.357769 -0.554458 -0.232145
11.08065 5.59714 13.25937 -0.033388 -0.297456 0.168292
10.51784 10.50775 13.03370 -0.184044 0.671217 0.653064
9.25589 15.43623 13.02441 1.469933 -0.430380 -0.876106
6.60167 9.21639 22.53020 -0.004322 -0.001619 -0.003741
2.69558 9.50482 16.02778 0.761579 0.073252 -0.455967
4.13637 9.37314 15.34598 0.804004 -2.112894 3.243928
4.97536 9.06795 16.67965 2.900631 -2.474348 -5.856678
5.68452 9.81622 22.55435 -0.022936 0.014772 -0.002137
6.37979 8.19658 22.86462 -0.004919 -0.029530 0.008174
6.99590 9.18885 21.50767 0.010249 -0.000953 -0.029235
2.32212 8.50390 16.25426 -0.376597 -0.087387 0.010919
1.92548 10.15377 15.53288 0.505962 -0.538571 0.018370
2.97649 9.98282 16.99067 -0.415979 -0.043523 -0.153786
4.28373 10.35859 14.86715 0.627134 0.610025 0.161591
2.75251 8.82828 14.10772 0.499046 0.014325 1.821912
7.34689 9.66436 23.19671 0.030218 0.016243 0.024945
5.08789 10.02269 17.04231 0.965752 1.956664 2.001312
4.31420 8.38835 17.11305 -0.689481 -1.076747 1.695628
5.97766 8.39232 16.23121 -2.441297 2.409514 1.889886
-----------------------------------------------------------------------------------
total drift: -0.121222 0.069982 0.075745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -766.1873960958 eV
energy without entropy= -766.2172911108 energy(sigma->0) = -766.19736110
d Force = 0.3958197E+01[-0.305E+00, 0.822E+01] d Energy = 0.3703088E+01 0.255E+00
d Force = 0.1338090E+03[ 0.148E+03, 0.120E+03] d Ewald = 0.1333454E+03 0.464E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -3.703088 1 .order -3.958197 -8.220950 0.304556
(g-gl).g = 0.931E+01 g.g = 0.973E+01 gl.gl = 0.131E+02
g(Force) = 0.973E+01 g(Stress)= 0.000E+00 ortho = 0.100E+00
gamma = 0.71130
trial = 0.83910
opt step = 0.80290 (harmonic = 0.80912) maximal distance =0.18056972
next E = -766.193985 (d E = -3.70968)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1940270E-02 (-0.3100708E+00)
number of electron 578.0000053 magnetization
augmentation part 8.5195148 magnetization
free energy = -0.766185448737E+03 energy without entropy= -0.766216091451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.9157405E-02 (-0.1035567E-01)
number of electron 578.0000053 magnetization
augmentation part 8.5188039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7769
0.7769
free energy = -0.766194606142E+03 energy without entropy= -0.766224430233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.4417870E-03 (-0.4424982E-03)
number of electron 578.0000053 magnetization
augmentation part 8.5171318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
0.8248 0.8248
free energy = -0.766194164355E+03 energy without entropy= -0.766225017409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.1878423E-03 (-0.3914005E-03)
number of electron 578.0000053 magnetization
augmentation part 8.5186313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
1.4412 1.1558 0.3310
free energy = -0.766193976513E+03 energy without entropy= -0.766223755930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.3995623E-03 (-0.1609218E-03)
number of electron 578.0000053 magnetization
augmentation part 8.5190918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0299
1.8999 1.0461 0.8557 0.3178
free energy = -0.766193576951E+03 energy without entropy= -0.766223821496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.4109780E-04 (-0.5158150E-04)
number of electron 578.0000053 magnetization
augmentation part 8.5164417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
1.9839 0.3186 0.8323 0.8323 0.8647
free energy = -0.766193618049E+03 energy without entropy= -0.766223836508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.5263679E-05 (-0.8119324E-05)
number of electron 578.0000053 magnetization
augmentation part 8.5164417 magnetization
free energy = -0.766193612785E+03 energy without entropy= -0.766223809268E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6567 2 -92.5589 3 -91.0936 4 -91.0240 5 -91.1697
6 -92.7424 7 -91.2369 8 -92.7495 9 -91.0793 10 -91.0488
11 -91.3134 12 -92.8014 13 -91.2922 14 -92.9462 15 -91.0236
16 -91.0871 17 -91.3544 18 -92.5370 19 -91.2697 20 -92.7912
21 -91.0700 22 -90.9779 23 -91.0783 24 -91.2792 25 -91.0733
26 -91.3997 27 -91.0228 28 -92.8152 29 -91.2686 30 -93.0841
31 -91.2154 32 -91.0781 33 -91.5544 34 -91.0031 35 -91.2839
36 -92.6313 37 -91.2260 38 -92.7100 39 -91.2447 40 -91.1048
41 -91.2948 42 -91.0162 43 -91.1098 44 -92.8971 45 -91.2937
46 -92.7749 47 -91.2774 48 -91.1083 49 -91.3783 50 -91.0655
51 -91.2873 52 -92.7816 53 -91.2571 54 -92.8669 55 -91.2505
56 -91.2882 57 -91.2360 58 -91.3517 59 -91.2821 60 -91.3031
61 -91.2278 62 -91.4836 63 -91.2635 64 -91.3977 65 -79.3249
66 -77.5673 67 -79.0196 68 -77.9532 69 -79.3153 70 -77.8344
71 -79.5839 72 -79.1072 73 -78.1852 74 -79.1606 75 -77.3500
76 -78.1823 77 -79.1500 78 -79.3638 79 -77.4942 80 -78.9419
81 -78.0829 82 -77.8424 83 -78.0593 84 -78.9277 85 -78.8919
86 -78.8112 87 -79.0900 88 -79.5394 89 -77.2106 90 -79.8593
91 -78.3136 92 -78.8024 93 -78.1481 94 -79.2732 95 -77.4670
96 -78.5254 97 -79.0574 98 -78.2116 99 -79.1477 100 -78.0870
101 -78.2674 102 -83.0243 103 -82.8161 104 -82.4417 105 -82.6535
106 -82.6479 107 -82.9213 108 -82.5709 109 -82.8176 110 -82.7299
111 -83.4695 112 -83.6307 113 -82.2400 114 -82.5141 115 -82.3789
116 -82.6285 117 -83.0279 118 -82.7867 119 -82.7342 120 -82.9552
121 -82.7744 122 -82.9679 123 -82.4988 124 -82.5614 125 -83.3512
126 -55.5215 127 -57.2292 128 -59.0099 129 -56.8653 130 -39.0661
131 -39.0537 132 -39.0835 133 -40.4747 134 -40.2325 135 -40.3187
136 -41.9251 137 -39.4667 138 -39.0483 139 -40.9645 140 -40.7138
141 -38.9178
E-fermi : -2.0918 XC(G=0): -3.2074 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1727 2.00000
2 -23.9503 2.00000
3 -23.6919 2.00000
4 -23.6460 2.00000
5 -23.6142 2.00000
6 -23.5721 2.00000
7 -23.4269 2.00000
8 -23.4239 2.00000
9 -23.2868 2.00000
10 -23.2725 2.00000
11 -23.2118 2.00000
12 -23.1042 2.00000
13 -23.0825 2.00000
14 -22.9229 2.00000
15 -22.8085 2.00000
16 -22.6782 2.00000
17 -22.6761 2.00000
18 -22.3837 2.00000
19 -22.2240 2.00000
20 -22.1704 2.00000
21 -22.0259 2.00000
22 -21.9000 2.00000
23 -21.7304 2.00000
24 -21.7115 2.00000
25 -21.6179 2.00000
26 -21.5504 2.00000
27 -21.4414 2.00000
28 -21.3924 2.00000
29 -21.3284 2.00000
30 -21.2574 2.00000
31 -21.1324 2.00000
32 -21.0871 2.00000
33 -20.9310 2.00000
34 -20.8935 2.00000
35 -20.7749 2.00000
36 -20.7079 2.00000
37 -20.6083 2.00000
38 -17.9905 2.00000
39 -15.0252 2.00000
40 -14.4540 2.00000
41 -13.6857 2.00000
42 -13.2704 2.00000
43 -13.0152 2.00000
44 -12.9945 2.00000
45 -12.5910 2.00000
46 -12.5510 2.00000
47 -12.5287 2.00000
48 -12.4928 2.00000
49 -12.4078 2.00000
50 -12.3472 2.00000
51 -12.1978 2.00000
52 -12.1899 2.00000
53 -12.1583 2.00000
54 -12.0908 2.00000
55 -11.8842 2.00000
56 -11.8401 2.00000
57 -11.7627 2.00000
58 -11.7351 2.00000
59 -11.6105 2.00000
60 -11.5594 2.00000
61 -11.5164 2.00000
62 -11.4831 2.00000
63 -11.3804 2.00000
64 -11.3650 2.00000
65 -11.2489 2.00000
66 -11.1773 2.00000
67 -11.1547 2.00000
68 -11.1254 2.00000
69 -11.0076 2.00000
70 -10.9928 2.00000
71 -10.9693 2.00000
72 -10.9419 2.00000
73 -10.8693 2.00000
74 -10.6979 2.00000
75 -10.5316 2.00000
76 -10.4377 2.00000
77 -10.4096 2.00000
78 -10.3675 2.00000
79 -10.3089 2.00000
80 -10.2768 2.00000
81 -10.2197 2.00000
82 -10.1605 2.00000
83 -10.1301 2.00000
84 -10.1055 2.00000
85 -10.0895 2.00000
86 -10.0148 2.00000
87 -9.9317 2.00000
88 -9.9151 2.00000
89 -9.8096 2.00000
90 -9.7558 2.00000
91 -9.7330 2.00000
92 -9.7032 2.00000
93 -9.6882 2.00000
94 -9.6336 2.00000
95 -9.6232 2.00000
96 -9.5903 2.00000
97 -9.5806 2.00000
98 -9.4962 2.00000
99 -9.4855 2.00000
100 -9.4655 2.00000
101 -9.4240 2.00000
102 -9.4001 2.00000
103 -9.3718 2.00000
104 -9.3462 2.00000
105 -9.3118 2.00000
106 -9.2623 2.00000
107 -9.2354 2.00000
108 -9.1462 2.00000
109 -9.1286 2.00000
110 -9.0939 2.00000
111 -9.0498 2.00000
112 -9.0310 2.00000
113 -8.9767 2.00000
114 -8.9645 2.00000
115 -8.8785 2.00000
116 -8.8648 2.00000
117 -8.8449 2.00000
118 -8.7907 2.00000
119 -8.7503 2.00000
120 -8.7341 2.00000
121 -8.6384 2.00000
122 -8.5941 2.00000
123 -8.5904 2.00000
124 -8.5620 2.00000
125 -8.4797 2.00000
126 -8.4143 2.00000
127 -8.3735 2.00000
128 -8.3298 2.00000
129 -8.3115 2.00000
130 -8.2860 2.00000
131 -8.2421 2.00000
132 -8.1934 2.00000
133 -8.1339 2.00000
134 -8.1084 2.00000
135 -8.0825 2.00000
136 -8.0599 2.00000
137 -8.0149 2.00000
138 -7.9447 2.00000
139 -7.8903 2.00000
140 -7.8731 2.00000
141 -7.8454 2.00000
142 -7.8244 2.00000
143 -7.8052 2.00000
144 -7.7794 2.00000
145 -7.7194 2.00000
146 -7.7103 2.00000
147 -7.6732 2.00000
148 -7.6568 2.00000
149 -7.5654 2.00000
150 -7.5481 2.00000
151 -7.5006 2.00000
152 -7.4777 2.00000
153 -7.4458 2.00000
154 -7.4169 2.00000
155 -7.3553 2.00000
156 -7.3247 2.00000
157 -7.2706 2.00000
158 -7.2461 2.00000
159 -7.2120 2.00000
160 -7.1534 2.00000
161 -7.1461 2.00000
162 -7.1053 2.00000
163 -7.0538 2.00000
164 -7.0122 2.00000
165 -7.0018 2.00000
166 -6.9767 2.00000
167 -6.9434 2.00000
168 -6.9275 2.00000
169 -6.8695 2.00000
170 -6.8638 2.00000
171 -6.8527 2.00000
172 -6.8474 2.00000
173 -6.8448 2.00000
174 -6.7846 2.00000
175 -6.7517 2.00000
176 -6.7448 2.00000
177 -6.7115 2.00000
178 -6.6827 2.00000
179 -6.6568 2.00000
180 -6.6458 2.00000
181 -6.5759 2.00000
182 -6.5547 2.00000
183 -6.5118 2.00000
184 -6.5023 2.00000
185 -6.4375 2.00000
186 -6.3983 2.00000
187 -6.3604 2.00000
188 -6.3309 2.00000
189 -6.2870 2.00000
190 -6.2787 2.00000
191 -6.2712 2.00000
192 -6.1967 2.00000
193 -6.1550 2.00000
194 -6.1382 2.00000
195 -6.0965 2.00000
196 -6.0597 2.00000
197 -6.0176 2.00000
198 -5.9792 2.00000
199 -5.9594 2.00000
200 -5.9182 2.00000
201 -5.9131 2.00000
202 -5.8941 2.00000
203 -5.8370 2.00000
204 -5.8349 2.00000
205 -5.7854 2.00000
206 -5.7635 2.00000
207 -5.7147 2.00000
208 -5.6776 2.00000
209 -5.6474 2.00000
210 -5.5340 2.00000
211 -5.4658 2.00000
212 -5.4240 2.00000
213 -5.4133 2.00000
214 -5.3777 2.00000
215 -5.2775 2.00000
216 -5.2437 2.00000
217 -5.2093 2.00000
218 -5.1840 2.00000
219 -5.1155 2.00000
220 -5.0894 2.00000
221 -5.0446 2.00000
222 -5.0169 2.00000
223 -4.9864 2.00000
224 -4.8893 2.00000
225 -4.8546 2.00000
226 -4.7893 2.00000
227 -4.7634 2.00000
228 -4.7210 2.00000
229 -4.6989 2.00000
230 -4.6728 2.00000
231 -4.6306 2.00000
232 -4.5650 2.00000
233 -4.5202 2.00000
234 -4.4929 2.00000
235 -4.4462 2.00000
236 -4.4351 2.00000
237 -4.4195 2.00000
238 -4.4004 2.00000
239 -4.3794 2.00000
240 -4.3632 2.00000
241 -4.3383 2.00000
242 -4.3174 2.00000
243 -4.2447 2.00000
244 -4.1854 2.00000
245 -4.1479 2.00000
246 -4.1253 2.00000
247 -4.0902 2.00000
248 -4.0473 2.00000
249 -4.0236 2.00000
250 -3.9848 2.00000
251 -3.8954 2.00000
252 -3.8879 2.00000
253 -3.7483 2.00000
254 -3.7429 2.00000
255 -3.7165 2.00000
256 -3.6446 2.00000
257 -3.5948 2.00000
258 -3.4117 2.00000
259 -3.3854 2.00000
260 -3.2193 2.00000
261 -3.1491 2.00000
262 -3.1254 2.00000
263 -3.0930 2.00000
264 -3.0721 2.00000
265 -3.0427 2.00000
266 -2.9475 2.00000
267 -2.9256 2.00000
268 -2.9031 2.00000
269 -2.8894 2.00000
270 -2.8414 2.00000
271 -2.8019 2.00001
272 -2.7225 2.00008
273 -2.6738 2.00031
274 -2.6462 2.00063
275 -2.6313 2.00092
276 -2.6119 2.00146
277 -2.5657 2.00407
278 -2.5233 2.00931
279 -2.5216 2.00959
280 -2.4822 2.01861
281 -2.4490 2.02995
282 -2.4220 2.04148
283 -2.3898 2.05619
284 -2.3718 2.06356
285 -2.3606 2.06722
286 -2.3019 2.05919
287 -2.1501 1.47098
288 -2.0883 0.97037
289 -2.0741 0.85051
290 -2.0512 0.66436
291 -2.0344 0.53564
292 -1.9449 0.05743
293 -1.9343 0.02654
294 -1.8166 -0.06522
295 -1.7852 -0.05232
296 -1.7462 -0.03470
297 -1.6487 -0.00751
298 -1.5886 -0.00215
299 -1.5281 -0.00050
300 -1.5042 -0.00026
301 -1.4555 -0.00007
302 -1.3749 -0.00000
303 -1.3218 -0.00000
304 -1.2920 -0.00000
305 -1.2323 -0.00000
306 -1.1964 -0.00000
307 -1.1459 -0.00000
308 -1.1174 -0.00000
309 -1.0899 -0.00000
310 -0.9182 -0.00000
311 -0.8397 -0.00000
312 -0.8045 -0.00000
313 -0.6907 -0.00000
314 -0.6602 -0.00000
315 -0.6323 -0.00000
316 -0.5062 -0.00000
317 -0.4816 -0.00000
318 -0.4656 -0.00000
319 -0.4286 -0.00000
320 -0.3989 -0.00000
321 -0.3195 -0.00000
322 -0.2375 -0.00000
323 -0.1824 -0.00000
324 -0.1145 -0.00000
325 -0.1077 -0.00000
326 -0.0726 -0.00000
327 0.0281 -0.00000
328 0.0524 -0.00000
329 0.0770 -0.00000
330 0.0965 -0.00000
331 0.1271 -0.00000
332 0.1400 -0.00000
333 0.1912 -0.00000
334 0.2247 -0.00000
335 0.2654 -0.00000
336 0.3251 -0.00000
337 0.3391 -0.00000
338 0.3676 -0.00000
339 0.4253 -0.00000
340 0.4673 -0.00000
341 0.5190 -0.00000
342 0.5310 -0.00000
343 0.5653 -0.00000
344 0.6280 -0.00000
345 0.6396 -0.00000
346 0.6668 -0.00000
347 0.6796 -0.00000
348 0.7428 -0.00000
349 0.7886 -0.00000
350 0.8012 -0.00000
351 0.8461 -0.00000
352 0.8947 -0.00000
353 0.9175 -0.00000
354 0.9381 -0.00000
355 0.9778 -0.00000
356 1.0139 -0.00000
357 1.0547 -0.00000
358 1.0880 -0.00000
359 1.1418 -0.00000
360 1.1853 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1707 2.00000
2 -23.9548 2.00000
3 -23.6837 2.00000
4 -23.6464 2.00000
5 -23.6064 2.00000
6 -23.5837 2.00000
7 -23.4556 2.00000
8 -23.3955 2.00000
9 -23.3133 2.00000
10 -23.2493 2.00000
11 -23.2249 2.00000
12 -23.0990 2.00000
13 -23.0608 2.00000
14 -22.9231 2.00000
15 -22.8151 2.00000
16 -22.6821 2.00000
17 -22.6759 2.00000
18 -22.3862 2.00000
19 -22.2234 2.00000
20 -22.1698 2.00000
21 -22.0265 2.00000
22 -21.9022 2.00000
23 -21.7296 2.00000
24 -21.7096 2.00000
25 -21.6147 2.00000
26 -21.5519 2.00000
27 -21.4420 2.00000
28 -21.3937 2.00000
29 -21.3233 2.00000
30 -21.2695 2.00000
31 -21.1277 2.00000
32 -21.0860 2.00000
33 -20.9276 2.00000
34 -20.8938 2.00000
35 -20.7746 2.00000
36 -20.7090 2.00000
37 -20.6085 2.00000
38 -17.9905 2.00000
39 -15.0252 2.00000
40 -14.4540 2.00000
41 -13.6857 2.00000
42 -13.1875 2.00000
43 -12.9895 2.00000
44 -12.9402 2.00000
45 -12.8665 2.00000
46 -12.7882 2.00000
47 -12.5719 2.00000
48 -12.5020 2.00000
49 -12.3784 2.00000
50 -12.2118 2.00000
51 -12.1345 2.00000
52 -12.0859 2.00000
53 -11.9800 2.00000
54 -11.8805 2.00000
55 -11.8583 2.00000
56 -11.8372 2.00000
57 -11.7691 2.00000
58 -11.7081 2.00000
59 -11.6665 2.00000
60 -11.6163 2.00000
61 -11.5268 2.00000
62 -11.4986 2.00000
63 -11.4366 2.00000
64 -11.3839 2.00000
65 -11.2944 2.00000
66 -11.2632 2.00000
67 -11.2355 2.00000
68 -11.1772 2.00000
69 -11.1066 2.00000
70 -11.0025 2.00000
71 -10.9156 2.00000
72 -10.8700 2.00000
73 -10.7064 2.00000
74 -10.6625 2.00000
75 -10.5171 2.00000
76 -10.4624 2.00000
77 -10.4200 2.00000
78 -10.3754 2.00000
79 -10.3312 2.00000
80 -10.2544 2.00000
81 -10.2290 2.00000
82 -10.2076 2.00000
83 -10.1400 2.00000
84 -10.0811 2.00000
85 -10.0549 2.00000
86 -10.0088 2.00000
87 -9.9858 2.00000
88 -9.9318 2.00000
89 -9.8757 2.00000
90 -9.8453 2.00000
91 -9.7976 2.00000
92 -9.7221 2.00000
93 -9.6972 2.00000
94 -9.6664 2.00000
95 -9.6296 2.00000
96 -9.6089 2.00000
97 -9.5795 2.00000
98 -9.5086 2.00000
99 -9.4666 2.00000
100 -9.4345 2.00000
101 -9.4194 2.00000
102 -9.4063 2.00000
103 -9.3384 2.00000
104 -9.3174 2.00000
105 -9.2896 2.00000
106 -9.2756 2.00000
107 -9.2363 2.00000
108 -9.1818 2.00000
109 -9.1446 2.00000
110 -9.0920 2.00000
111 -9.0837 2.00000
112 -9.0304 2.00000
113 -8.9877 2.00000
114 -8.9561 2.00000
115 -8.9408 2.00000
116 -8.9083 2.00000
117 -8.8288 2.00000
118 -8.7786 2.00000
119 -8.7706 2.00000
120 -8.7189 2.00000
121 -8.6172 2.00000
122 -8.5778 2.00000
123 -8.5060 2.00000
124 -8.4795 2.00000
125 -8.4311 2.00000
126 -8.3923 2.00000
127 -8.3379 2.00000
128 -8.2942 2.00000
129 -8.2758 2.00000
130 -8.2005 2.00000
131 -8.1758 2.00000
132 -8.1441 2.00000
133 -8.1318 2.00000
134 -8.0884 2.00000
135 -8.0531 2.00000
136 -8.0341 2.00000
137 -7.9799 2.00000
138 -7.9610 2.00000
139 -7.9089 2.00000
140 -7.8868 2.00000
141 -7.8755 2.00000
142 -7.7976 2.00000
143 -7.7312 2.00000
144 -7.7097 2.00000
145 -7.6939 2.00000
146 -7.6793 2.00000
147 -7.6459 2.00000
148 -7.5998 2.00000
149 -7.5884 2.00000
150 -7.5250 2.00000
151 -7.5034 2.00000
152 -7.4712 2.00000
153 -7.4390 2.00000
154 -7.3901 2.00000
155 -7.3665 2.00000
156 -7.3132 2.00000
157 -7.2814 2.00000
158 -7.2345 2.00000
159 -7.1985 2.00000
160 -7.1708 2.00000
161 -7.1289 2.00000
162 -7.0873 2.00000
163 -7.0808 2.00000
164 -7.0677 2.00000
165 -7.0347 2.00000
166 -6.9942 2.00000
167 -6.9601 2.00000
168 -6.9167 2.00000
169 -6.9026 2.00000
170 -6.8829 2.00000
171 -6.8695 2.00000
172 -6.8623 2.00000
173 -6.8527 2.00000
174 -6.8447 2.00000
175 -6.8025 2.00000
176 -6.7409 2.00000
177 -6.7282 2.00000
178 -6.7084 2.00000
179 -6.6776 2.00000
180 -6.6516 2.00000
181 -6.6133 2.00000
182 -6.5706 2.00000
183 -6.5496 2.00000
184 -6.5392 2.00000
185 -6.5116 2.00000
186 -6.4692 2.00000
187 -6.4461 2.00000
188 -6.4270 2.00000
189 -6.3998 2.00000
190 -6.3241 2.00000
191 -6.3078 2.00000
192 -6.2708 2.00000
193 -6.2350 2.00000
194 -6.1902 2.00000
195 -6.1523 2.00000
196 -6.1122 2.00000
197 -6.0642 2.00000
198 -5.9992 2.00000
199 -5.9572 2.00000
200 -5.9109 2.00000
201 -5.8887 2.00000
202 -5.8242 2.00000
203 -5.7969 2.00000
204 -5.7432 2.00000
205 -5.6964 2.00000
206 -5.6617 2.00000
207 -5.6210 2.00000
208 -5.5843 2.00000
209 -5.5215 2.00000
210 -5.4969 2.00000
211 -5.4541 2.00000
212 -5.3909 2.00000
213 -5.2989 2.00000
214 -5.2718 2.00000
215 -5.2604 2.00000
216 -5.1870 2.00000
217 -5.1684 2.00000
218 -5.1239 2.00000
219 -5.0993 2.00000
220 -5.0723 2.00000
221 -5.0672 2.00000
222 -5.0476 2.00000
223 -5.0057 2.00000
224 -4.9926 2.00000
225 -4.9407 2.00000
226 -4.9034 2.00000
227 -4.8433 2.00000
228 -4.7918 2.00000
229 -4.7654 2.00000
230 -4.7276 2.00000
231 -4.7036 2.00000
232 -4.6775 2.00000
233 -4.6526 2.00000
234 -4.6053 2.00000
235 -4.5682 2.00000
236 -4.5433 2.00000
237 -4.5315 2.00000
238 -4.4594 2.00000
239 -4.4334 2.00000
240 -4.3781 2.00000
241 -4.3428 2.00000
242 -4.2150 2.00000
243 -4.1533 2.00000
244 -4.1191 2.00000
245 -4.0705 2.00000
246 -4.0182 2.00000
247 -3.9424 2.00000
248 -3.9068 2.00000
249 -3.8788 2.00000
250 -3.8571 2.00000
251 -3.8331 2.00000
252 -3.7700 2.00000
253 -3.7111 2.00000
254 -3.6581 2.00000
255 -3.5914 2.00000
256 -3.5135 2.00000
257 -3.4863 2.00000
258 -3.4404 2.00000
259 -3.3821 2.00000
260 -3.3164 2.00000
261 -3.2648 2.00000
262 -3.1961 2.00000
263 -3.1733 2.00000
264 -3.0576 2.00000
265 -3.0340 2.00000
266 -2.9877 2.00000
267 -2.9375 2.00000
268 -2.8939 2.00000
269 -2.8780 2.00000
270 -2.8446 2.00000
271 -2.7951 2.00001
272 -2.7629 2.00002
273 -2.6612 2.00043
274 -2.6560 2.00049
275 -2.6356 2.00082
276 -2.6162 2.00132
277 -2.5903 2.00240
278 -2.5606 2.00452
279 -2.5274 2.00863
280 -2.4694 2.02258
281 -2.4172 2.04364
282 -2.4032 2.05011
283 -2.3115 2.06512
284 -2.2776 2.03224
285 -2.2677 2.01541
286 -2.2474 1.96830
287 -2.2138 1.84883
288 -2.1839 1.69514
289 -2.1099 1.15262
290 -2.0922 1.00375
291 -2.0153 0.40197
292 -1.9225 -0.00193
293 -1.8927 -0.04929
294 -1.8429 -0.07080
295 -1.7649 -0.04294
296 -1.7441 -0.03380
297 -1.6591 -0.00911
298 -1.6279 -0.00499
299 -1.6100 -0.00344
300 -1.5740 -0.00154
301 -1.5524 -0.00092
302 -1.4832 -0.00015
303 -1.4215 -0.00002
304 -1.3556 -0.00000
305 -1.3103 -0.00000
306 -1.2780 -0.00000
307 -1.1478 -0.00000
308 -1.0959 -0.00000
309 -0.9627 -0.00000
310 -0.8769 -0.00000
311 -0.8012 -0.00000
312 -0.7814 -0.00000
313 -0.6985 -0.00000
314 -0.6270 -0.00000
315 -0.5672 -0.00000
316 -0.5180 -0.00000
317 -0.4531 -0.00000
318 -0.4094 -0.00000
319 -0.3651 -0.00000
320 -0.2984 -0.00000
321 -0.2552 -0.00000
322 -0.2305 -0.00000
323 -0.1860 -0.00000
324 -0.1452 -0.00000
325 -0.0907 -0.00000
326 -0.0229 -0.00000
327 0.0040 -0.00000
328 0.0283 -0.00000
329 0.0749 -0.00000
330 0.1105 -0.00000
331 0.1638 -0.00000
332 0.2210 -0.00000
333 0.2445 -0.00000
334 0.2801 -0.00000
335 0.3056 -0.00000
336 0.3269 -0.00000
337 0.3846 -0.00000
338 0.4000 -0.00000
339 0.4110 -0.00000
340 0.4441 -0.00000
341 0.4993 -0.00000
342 0.5282 -0.00000
343 0.5918 -0.00000
344 0.6402 -0.00000
345 0.6649 -0.00000
346 0.6856 -0.00000
347 0.7228 -0.00000
348 0.7334 -0.00000
349 0.7613 -0.00000
350 0.8014 -0.00000
351 0.9047 -0.00000
352 0.9306 -0.00000
353 0.9387 -0.00000
354 0.9731 -0.00000
355 1.0080 -0.00000
356 1.0624 -0.00000
357 1.0835 -0.00000
358 1.1175 -0.00000
359 1.1589 -0.00000
360 1.1958 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1726 2.00000
2 -23.9503 2.00000
3 -23.6966 2.00000
4 -23.6417 2.00000
5 -23.6036 2.00000
6 -23.5821 2.00000
7 -23.4275 2.00000
8 -23.4237 2.00000
9 -23.2982 2.00000
10 -23.2550 2.00000
11 -23.2178 2.00000
12 -23.1070 2.00000
13 -23.0794 2.00000
14 -22.9229 2.00000
15 -22.8085 2.00000
16 -22.6825 2.00000
17 -22.6720 2.00000
18 -22.3837 2.00000
19 -22.2239 2.00000
20 -22.1703 2.00000
21 -22.0261 2.00000
22 -21.8999 2.00000
23 -21.7304 2.00000
24 -21.7118 2.00000
25 -21.6175 2.00000
26 -21.5505 2.00000
27 -21.4413 2.00000
28 -21.3924 2.00000
29 -21.3284 2.00000
30 -21.2573 2.00000
31 -21.1324 2.00000
32 -21.0871 2.00000
33 -20.9310 2.00000
34 -20.8935 2.00000
35 -20.7749 2.00000
36 -20.7079 2.00000
37 -20.6082 2.00000
38 -17.9905 2.00000
39 -15.0252 2.00000
40 -14.4540 2.00000
41 -13.6857 2.00000
42 -13.2409 2.00000
43 -13.1470 2.00000
44 -12.8243 2.00000
45 -12.6398 2.00000
46 -12.5729 2.00000
47 -12.5400 2.00000
48 -12.4739 2.00000
49 -12.4327 2.00000
50 -12.3332 2.00000
51 -12.3055 2.00000
52 -12.1982 2.00000
53 -12.1009 2.00000
54 -11.9852 2.00000
55 -11.8792 2.00000
56 -11.8579 2.00000
57 -11.7651 2.00000
58 -11.6998 2.00000
59 -11.6058 2.00000
60 -11.5695 2.00000
61 -11.5337 2.00000
62 -11.4929 2.00000
63 -11.4207 2.00000
64 -11.3642 2.00000
65 -11.2790 2.00000
66 -11.2508 2.00000
67 -11.1278 2.00000
68 -11.0803 2.00000
69 -11.0495 2.00000
70 -10.9912 2.00000
71 -10.9767 2.00000
72 -10.9140 2.00000
73 -10.7597 2.00000
74 -10.6567 2.00000
75 -10.5511 2.00000
76 -10.4464 2.00000
77 -10.3990 2.00000
78 -10.3590 2.00000
79 -10.3441 2.00000
80 -10.2658 2.00000
81 -10.2315 2.00000
82 -10.1948 2.00000
83 -10.1449 2.00000
84 -10.1189 2.00000
85 -10.0830 2.00000
86 -10.0029 2.00000
87 -9.9415 2.00000
88 -9.9204 2.00000
89 -9.8575 2.00000
90 -9.7827 2.00000
91 -9.7573 2.00000
92 -9.7257 2.00000
93 -9.6649 2.00000
94 -9.6379 2.00000
95 -9.6150 2.00000
96 -9.5799 2.00000
97 -9.5355 2.00000
98 -9.5050 2.00000
99 -9.4683 2.00000
100 -9.4472 2.00000
101 -9.4344 2.00000
102 -9.3839 2.00000
103 -9.3754 2.00000
104 -9.3258 2.00000
105 -9.2947 2.00000
106 -9.2691 2.00000
107 -9.2094 2.00000
108 -9.1401 2.00000
109 -9.1189 2.00000
110 -9.0833 2.00000
111 -9.0553 2.00000
112 -9.0315 2.00000
113 -8.9927 2.00000
114 -8.9524 2.00000
115 -8.9062 2.00000
116 -8.8726 2.00000
117 -8.8338 2.00000
118 -8.7897 2.00000
119 -8.7425 2.00000
120 -8.7128 2.00000
121 -8.6570 2.00000
122 -8.6086 2.00000
123 -8.5834 2.00000
124 -8.5510 2.00000
125 -8.4901 2.00000
126 -8.4193 2.00000
127 -8.4043 2.00000
128 -8.3432 2.00000
129 -8.3113 2.00000
130 -8.2903 2.00000
131 -8.2294 2.00000
132 -8.1907 2.00000
133 -8.1437 2.00000
134 -8.1231 2.00000
135 -8.0870 2.00000
136 -8.0495 2.00000
137 -7.9965 2.00000
138 -7.9460 2.00000
139 -7.9069 2.00000
140 -7.8917 2.00000
141 -7.8418 2.00000
142 -7.8201 2.00000
143 -7.7779 2.00000
144 -7.7666 2.00000
145 -7.7207 2.00000
146 -7.6990 2.00000
147 -7.6756 2.00000
148 -7.6413 2.00000
149 -7.5846 2.00000
150 -7.5404 2.00000
151 -7.5171 2.00000
152 -7.4872 2.00000
153 -7.4462 2.00000
154 -7.4032 2.00000
155 -7.3623 2.00000
156 -7.3270 2.00000
157 -7.2677 2.00000
158 -7.2226 2.00000
159 -7.1792 2.00000
160 -7.1687 2.00000
161 -7.1369 2.00000
162 -7.0986 2.00000
163 -7.0407 2.00000
164 -7.0175 2.00000
165 -6.9853 2.00000
166 -6.9717 2.00000
167 -6.9465 2.00000
168 -6.9109 2.00000
169 -6.8854 2.00000
170 -6.8695 2.00000
171 -6.8557 2.00000
172 -6.8526 2.00000
173 -6.8448 2.00000
174 -6.8013 2.00000
175 -6.7557 2.00000
176 -6.7312 2.00000
177 -6.7149 2.00000
178 -6.6756 2.00000
179 -6.6487 2.00000
180 -6.6400 2.00000
181 -6.6197 2.00000
182 -6.5690 2.00000
183 -6.5088 2.00000
184 -6.5030 2.00000
185 -6.4458 2.00000
186 -6.4303 2.00000
187 -6.3804 2.00000
188 -6.3506 2.00000
189 -6.3392 2.00000
190 -6.2870 2.00000
191 -6.2573 2.00000
192 -6.2105 2.00000
193 -6.1755 2.00000
194 -6.1614 2.00000
195 -6.0813 2.00000
196 -6.0629 2.00000
197 -6.0195 2.00000
198 -5.9844 2.00000
199 -5.9577 2.00000
200 -5.9242 2.00000
201 -5.8849 2.00000
202 -5.8648 2.00000
203 -5.8273 2.00000
204 -5.7897 2.00000
205 -5.7712 2.00000
206 -5.7466 2.00000
207 -5.7173 2.00000
208 -5.6698 2.00000
209 -5.6419 2.00000
210 -5.6175 2.00000
211 -5.5410 2.00000
212 -5.4583 2.00000
213 -5.4194 2.00000
214 -5.2818 2.00000
215 -5.2399 2.00000
216 -5.2314 2.00000
217 -5.1544 2.00000
218 -5.1162 2.00000
219 -5.0789 2.00000
220 -5.0363 2.00000
221 -5.0233 2.00000
222 -4.9966 2.00000
223 -4.8815 2.00000
224 -4.8560 2.00000
225 -4.8120 2.00000
226 -4.7698 2.00000
227 -4.7463 2.00000
228 -4.7314 2.00000
229 -4.6896 2.00000
230 -4.6737 2.00000
231 -4.6550 2.00000
232 -4.6182 2.00000
233 -4.5635 2.00000
234 -4.5404 2.00000
235 -4.5103 2.00000
236 -4.4731 2.00000
237 -4.4313 2.00000
238 -4.4217 2.00000
239 -4.3765 2.00000
240 -4.3606 2.00000
241 -4.3084 2.00000
242 -4.2825 2.00000
243 -4.2649 2.00000
244 -4.2474 2.00000
245 -4.2215 2.00000
246 -4.1812 2.00000
247 -4.1359 2.00000
248 -4.1064 2.00000
249 -4.0732 2.00000
250 -4.0254 2.00000
251 -3.9873 2.00000
252 -3.8438 2.00000
253 -3.8096 2.00000
254 -3.7206 2.00000
255 -3.6048 2.00000
256 -3.5061 2.00000
257 -3.4933 2.00000
258 -3.4264 2.00000
259 -3.3669 2.00000
260 -3.2749 2.00000
261 -3.1950 2.00000
262 -3.1395 2.00000
263 -3.1073 2.00000
264 -3.0626 2.00000
265 -3.0293 2.00000
266 -2.9450 2.00000
267 -2.8852 2.00000
268 -2.8557 2.00000
269 -2.8358 2.00000
270 -2.8216 2.00000
271 -2.7597 2.00002
272 -2.7420 2.00004
273 -2.7045 2.00013
274 -2.6703 2.00034
275 -2.6374 2.00079
276 -2.5945 2.00218
277 -2.5686 2.00383
278 -2.5489 2.00572
279 -2.5170 2.01043
280 -2.4809 2.01900
281 -2.4647 2.02415
282 -2.4447 2.03165
283 -2.4248 2.04021
284 -2.3770 2.06157
285 -2.3471 2.07015
286 -2.3183 2.06796
287 -2.3020 2.05930
288 -2.2417 1.95207
289 -2.1508 1.47572
290 -2.0882 0.96950
291 -1.9082 -0.02882
292 -1.8360 -0.07007
293 -1.7980 -0.05803
294 -1.7597 -0.04061
295 -1.6890 -0.01527
296 -1.6297 -0.00517
297 -1.5983 -0.00267
298 -1.5754 -0.00159
299 -1.5298 -0.00052
300 -1.5010 -0.00024
301 -1.4721 -0.00011
302 -1.4502 -0.00006
303 -1.3479 -0.00000
304 -1.2913 -0.00000
305 -1.2433 -0.00000
306 -1.1825 -0.00000
307 -1.1040 -0.00000
308 -1.0696 -0.00000
309 -1.0217 -0.00000
310 -0.9714 -0.00000
311 -0.8538 -0.00000
312 -0.8204 -0.00000
313 -0.8006 -0.00000
314 -0.7570 -0.00000
315 -0.6735 -0.00000
316 -0.5583 -0.00000
317 -0.5061 -0.00000
318 -0.4260 -0.00000
319 -0.3895 -0.00000
320 -0.3291 -0.00000
321 -0.2964 -0.00000
322 -0.2492 -0.00000
323 -0.2042 -0.00000
324 -0.1355 -0.00000
325 -0.1076 -0.00000
326 -0.0492 -0.00000
327 -0.0202 -0.00000
328 0.0284 -0.00000
329 0.0590 -0.00000
330 0.1216 -0.00000
331 0.1692 -0.00000
332 0.1943 -0.00000
333 0.2197 -0.00000
334 0.2305 -0.00000
335 0.2683 -0.00000
336 0.3010 -0.00000
337 0.3346 -0.00000
338 0.3732 -0.00000
339 0.4095 -0.00000
340 0.4656 -0.00000
341 0.5006 -0.00000
342 0.5561 -0.00000
343 0.5844 -0.00000
344 0.6100 -0.00000
345 0.6398 -0.00000
346 0.6891 -0.00000
347 0.7031 -0.00000
348 0.7149 -0.00000
349 0.7686 -0.00000
350 0.7845 -0.00000
351 0.8107 -0.00000
352 0.8316 -0.00000
353 0.9023 -0.00000
354 0.9493 -0.00000
355 0.9888 -0.00000
356 1.0014 -0.00000
357 1.0322 -0.00000
358 1.0915 -0.00000
359 1.1247 -0.00000
360 1.1870 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1707 2.00000
2 -23.9548 2.00000
3 -23.6892 2.00000
4 -23.6380 2.00000
5 -23.6005 2.00000
6 -23.5918 2.00000
7 -23.4565 2.00000
8 -23.3957 2.00000
9 -23.3131 2.00000
10 -23.2511 2.00000
11 -23.2227 2.00000
12 -23.0996 2.00000
13 -23.0600 2.00000
14 -22.9229 2.00000
15 -22.8154 2.00000
16 -22.6842 2.00000
17 -22.6739 2.00000
18 -22.3862 2.00000
19 -22.2233 2.00000
20 -22.1698 2.00000
21 -22.0267 2.00000
22 -21.9021 2.00000
23 -21.7295 2.00000
24 -21.7097 2.00000
25 -21.6145 2.00000
26 -21.5519 2.00000
27 -21.4419 2.00000
28 -21.3937 2.00000
29 -21.3233 2.00000
30 -21.2695 2.00000
31 -21.1275 2.00000
32 -21.0861 2.00000
33 -20.9276 2.00000
34 -20.8938 2.00000
35 -20.7746 2.00000
36 -20.7090 2.00000
37 -20.6085 2.00000
38 -17.9905 2.00000
39 -15.0252 2.00000
40 -14.4540 2.00000
41 -13.6857 2.00000
42 -13.1434 2.00000
43 -13.1009 2.00000
44 -12.9457 2.00000
45 -12.7570 2.00000
46 -12.7075 2.00000
47 -12.6318 2.00000
48 -12.6079 2.00000
49 -12.3459 2.00000
50 -12.2223 2.00000
51 -12.0838 2.00000
52 -12.0638 2.00000
53 -12.0062 2.00000
54 -11.9407 2.00000
55 -11.8575 2.00000
56 -11.8388 2.00000
57 -11.7628 2.00000
58 -11.6795 2.00000
59 -11.6281 2.00000
60 -11.5746 2.00000
61 -11.5418 2.00000
62 -11.5165 2.00000
63 -11.4783 2.00000
64 -11.4065 2.00000
65 -11.3293 2.00000
66 -11.2872 2.00000
67 -11.2109 2.00000
68 -11.1715 2.00000
69 -11.0300 2.00000
70 -10.9922 2.00000
71 -10.8930 2.00000
72 -10.8471 2.00000
73 -10.7658 2.00000
74 -10.6742 2.00000
75 -10.5422 2.00000
76 -10.4849 2.00000
77 -10.3948 2.00000
78 -10.3539 2.00000
79 -10.3102 2.00000
80 -10.2609 2.00000
81 -10.2176 2.00000
82 -10.2104 2.00000
83 -10.1563 2.00000
84 -10.0918 2.00000
85 -10.0619 2.00000
86 -10.0419 2.00000
87 -9.9888 2.00000
88 -9.9511 2.00000
89 -9.8727 2.00000
90 -9.8406 2.00000
91 -9.7794 2.00000
92 -9.7339 2.00000
93 -9.6882 2.00000
94 -9.6629 2.00000
95 -9.6468 2.00000
96 -9.6023 2.00000
97 -9.5668 2.00000
98 -9.4845 2.00000
99 -9.4567 2.00000
100 -9.4430 2.00000
101 -9.4226 2.00000
102 -9.3997 2.00000
103 -9.3436 2.00000
104 -9.3135 2.00000
105 -9.3068 2.00000
106 -9.2587 2.00000
107 -9.1955 2.00000
108 -9.1758 2.00000
109 -9.1577 2.00000
110 -9.0938 2.00000
111 -9.0758 2.00000
112 -9.0603 2.00000
113 -8.9981 2.00000
114 -8.9678 2.00000
115 -8.9271 2.00000
116 -8.9037 2.00000
117 -8.8316 2.00000
118 -8.7749 2.00000
119 -8.7670 2.00000
120 -8.6870 2.00000
121 -8.6288 2.00000
122 -8.5640 2.00000
123 -8.5107 2.00000
124 -8.4881 2.00000
125 -8.4448 2.00000
126 -8.3778 2.00000
127 -8.3486 2.00000
128 -8.3085 2.00000
129 -8.2862 2.00000
130 -8.2474 2.00000
131 -8.1936 2.00000
132 -8.1590 2.00000
133 -8.1142 2.00000
134 -8.0718 2.00000
135 -8.0441 2.00000
136 -8.0356 2.00000
137 -7.9879 2.00000
138 -7.9397 2.00000
139 -7.8999 2.00000
140 -7.8785 2.00000
141 -7.8311 2.00000
142 -7.7881 2.00000
143 -7.7693 2.00000
144 -7.7177 2.00000
145 -7.6886 2.00000
146 -7.6562 2.00000
147 -7.6208 2.00000
148 -7.5935 2.00000
149 -7.5788 2.00000
150 -7.5570 2.00000
151 -7.5107 2.00000
152 -7.4793 2.00000
153 -7.4356 2.00000
154 -7.4031 2.00000
155 -7.3607 2.00000
156 -7.2978 2.00000
157 -7.2796 2.00000
158 -7.2524 2.00000
159 -7.1962 2.00000
160 -7.1765 2.00000
161 -7.1289 2.00000
162 -7.0887 2.00000
163 -7.0779 2.00000
164 -7.0567 2.00000
165 -7.0051 2.00000
166 -6.9846 2.00000
167 -6.9520 2.00000
168 -6.9276 2.00000
169 -6.9028 2.00000
170 -6.8735 2.00000
171 -6.8695 2.00000
172 -6.8526 2.00000
173 -6.8447 2.00000
174 -6.8431 2.00000
175 -6.8279 2.00000
176 -6.7897 2.00000
177 -6.7205 2.00000
178 -6.6984 2.00000
179 -6.6802 2.00000
180 -6.6632 2.00000
181 -6.6295 2.00000
182 -6.5935 2.00000
183 -6.5782 2.00000
184 -6.5569 2.00000
185 -6.5168 2.00000
186 -6.4836 2.00000
187 -6.4455 2.00000
188 -6.4330 2.00000
189 -6.3707 2.00000
190 -6.3488 2.00000
191 -6.3106 2.00000
192 -6.2728 2.00000
193 -6.2447 2.00000
194 -6.1790 2.00000
195 -6.1470 2.00000
196 -6.0947 2.00000
197 -6.0480 2.00000
198 -5.9515 2.00000
199 -5.9258 2.00000
200 -5.8998 2.00000
201 -5.8796 2.00000
202 -5.8384 2.00000
203 -5.8028 2.00000
204 -5.7738 2.00000
205 -5.7311 2.00000
206 -5.6939 2.00000
207 -5.6617 2.00000
208 -5.6190 2.00000
209 -5.5809 2.00000
210 -5.4816 2.00000
211 -5.3994 2.00000
212 -5.3453 2.00000
213 -5.2794 2.00000
214 -5.2645 2.00000
215 -5.2209 2.00000
216 -5.2041 2.00000
217 -5.1539 2.00000
218 -5.1398 2.00000
219 -5.0846 2.00000
220 -5.0773 2.00000
221 -5.0440 2.00000
222 -5.0158 2.00000
223 -4.9869 2.00000
224 -4.9249 2.00000
225 -4.8934 2.00000
226 -4.8665 2.00000
227 -4.8195 2.00000
228 -4.7769 2.00000
229 -4.7629 2.00000
230 -4.7542 2.00000
231 -4.7077 2.00000
232 -4.6575 2.00000
233 -4.6369 2.00000
234 -4.5784 2.00000
235 -4.5549 2.00000
236 -4.5222 2.00000
237 -4.4929 2.00000
238 -4.4541 2.00000
239 -4.4028 2.00000
240 -4.3775 2.00000
241 -4.3565 2.00000
242 -4.2718 2.00000
243 -4.2409 2.00000
244 -4.1764 2.00000
245 -4.1457 2.00000
246 -4.1102 2.00000
247 -4.0602 2.00000
248 -4.0399 2.00000
249 -3.9639 2.00000
250 -3.8973 2.00000
251 -3.8302 2.00000
252 -3.7288 2.00000
253 -3.6675 2.00000
254 -3.6075 2.00000
255 -3.5254 2.00000
256 -3.5017 2.00000
257 -3.4417 2.00000
258 -3.3694 2.00000
259 -3.3506 2.00000
260 -3.3294 2.00000
261 -3.2437 2.00000
262 -3.1743 2.00000
263 -3.1508 2.00000
264 -3.0720 2.00000
265 -3.0421 2.00000
266 -2.9917 2.00000
267 -2.9747 2.00000
268 -2.9146 2.00000
269 -2.8600 2.00000
270 -2.8335 2.00000
271 -2.7536 2.00003
272 -2.7426 2.00004
273 -2.7000 2.00015
274 -2.6817 2.00025
275 -2.6412 2.00072
276 -2.5994 2.00195
277 -2.5725 2.00353
278 -2.5303 2.00818
279 -2.5197 2.00992
280 -2.4779 2.01987
281 -2.4661 2.02368
282 -2.4014 2.05095
283 -2.3918 2.05530
284 -2.3116 2.06518
285 -2.2989 2.05687
286 -2.2312 1.91761
287 -2.1811 1.67867
288 -2.1309 1.32381
289 -2.1080 1.13664
290 -2.0803 0.90280
291 -2.0455 0.61985
292 -1.9916 0.25849
293 -1.9535 0.08619
294 -1.8453 -0.07090
295 -1.7578 -0.03976
296 -1.6768 -0.01246
297 -1.6583 -0.00897
298 -1.5855 -0.00201
299 -1.5415 -0.00070
300 -1.5256 -0.00047
301 -1.5021 -0.00025
302 -1.4162 -0.00002
303 -1.3878 -0.00001
304 -1.3061 -0.00000
305 -1.2248 -0.00000
306 -1.2033 -0.00000
307 -1.1781 -0.00000
308 -1.1069 -0.00000
309 -1.0078 -0.00000
310 -0.9498 -0.00000
311 -0.8933 -0.00000
312 -0.8655 -0.00000
313 -0.7775 -0.00000
314 -0.6943 -0.00000
315 -0.5814 -0.00000
316 -0.5465 -0.00000
317 -0.4707 -0.00000
318 -0.3770 -0.00000
319 -0.3270 -0.00000
320 -0.2961 -0.00000
321 -0.2337 -0.00000
322 -0.1547 -0.00000
323 -0.1258 -0.00000
324 -0.1164 -0.00000
325 -0.0592 -0.00000
326 -0.0105 -0.00000
327 0.0164 -0.00000
328 0.0508 -0.00000
329 0.0746 -0.00000
330 0.1309 -0.00000
331 0.1618 -0.00000
332 0.2042 -0.00000
333 0.2548 -0.00000
334 0.2715 -0.00000
335 0.3266 -0.00000
336 0.3776 -0.00000
337 0.4115 -0.00000
338 0.4373 -0.00000
339 0.4480 -0.00000
340 0.4763 -0.00000
341 0.5155 -0.00000
342 0.5368 -0.00000
343 0.5517 -0.00000
344 0.5821 -0.00000
345 0.6032 -0.00000
346 0.6504 -0.00000
347 0.6700 -0.00000
348 0.7177 -0.00000
349 0.7482 -0.00000
350 0.7756 -0.00000
351 0.8176 -0.00000
352 0.8400 -0.00000
353 0.8841 -0.00000
354 0.9151 -0.00000
355 0.9505 -0.00000
356 0.9907 -0.00000
357 1.0262 -0.00000
358 1.0702 -0.00000
359 1.1094 -0.00000
360 1.1322 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1707 2.00000
2 -23.9548 2.00000
3 -23.6898 2.00000
4 -23.6312 2.00000
5 -23.6138 2.00000
6 -23.5848 2.00000
7 -23.4569 2.00000
8 -23.3962 2.00000
9 -23.3033 2.00000
10 -23.2677 2.00000
11 -23.2143 2.00000
12 -23.1013 2.00000
13 -23.0588 2.00000
14 -22.9230 2.00000
15 -22.8153 2.00000
16 -22.6850 2.00000
17 -22.6732 2.00000
18 -22.3862 2.00000
19 -22.2233 2.00000
20 -22.1698 2.00000
21 -22.0268 2.00000
22 -21.9020 2.00000
23 -21.7296 2.00000
24 -21.7097 2.00000
25 -21.6146 2.00000
26 -21.5519 2.00000
27 -21.4420 2.00000
28 -21.3936 2.00000
29 -21.3233 2.00000
30 -21.2695 2.00000
31 -21.1276 2.00000
32 -21.0860 2.00000
33 -20.9276 2.00000
34 -20.8938 2.00000
35 -20.7746 2.00000
36 -20.7090 2.00000
37 -20.6085 2.00000
38 -17.9905 2.00000
39 -15.0252 2.00000
40 -14.4540 2.00000
41 -13.6857 2.00000
42 -13.1770 2.00000
43 -13.0305 2.00000
44 -12.9050 2.00000
45 -12.8641 2.00000
46 -12.8156 2.00000
47 -12.5601 2.00000
48 -12.3988 2.00000
49 -12.3764 2.00000
50 -12.3344 2.00000
51 -12.1359 2.00000
52 -12.0773 2.00000
53 -11.9742 2.00000
54 -11.9172 2.00000
55 -11.8613 2.00000
56 -11.8271 2.00000
57 -11.7580 2.00000
58 -11.7047 2.00000
59 -11.6442 2.00000
60 -11.5922 2.00000
61 -11.5404 2.00000
62 -11.4981 2.00000
63 -11.4075 2.00000
64 -11.3829 2.00000
65 -11.3283 2.00000
66 -11.2998 2.00000
67 -11.2313 2.00000
68 -11.1829 2.00000
69 -11.0713 2.00000
70 -11.0242 2.00000
71 -10.9115 2.00000
72 -10.7754 2.00000
73 -10.6855 2.00000
74 -10.6309 2.00000
75 -10.5565 2.00000
76 -10.5427 2.00000
77 -10.4260 2.00000
78 -10.3811 2.00000
79 -10.3348 2.00000
80 -10.2499 2.00000
81 -10.2419 2.00000
82 -10.2215 2.00000
83 -10.1631 2.00000
84 -10.1058 2.00000
85 -10.0675 2.00000
86 -10.0299 2.00000
87 -9.9677 2.00000
88 -9.9299 2.00000
89 -9.8608 2.00000
90 -9.8462 2.00000
91 -9.7676 2.00000
92 -9.7092 2.00000
93 -9.6799 2.00000
94 -9.6520 2.00000
95 -9.6353 2.00000
96 -9.5951 2.00000
97 -9.5776 2.00000
98 -9.5175 2.00000
99 -9.4447 2.00000
100 -9.4231 2.00000
101 -9.4149 2.00000
102 -9.3956 2.00000
103 -9.3691 2.00000
104 -9.3193 2.00000
105 -9.2954 2.00000
106 -9.2762 2.00000
107 -9.2110 2.00000
108 -9.1833 2.00000
109 -9.1223 2.00000
110 -9.1004 2.00000
111 -9.0782 2.00000
112 -9.0501 2.00000
113 -8.9923 2.00000
114 -8.9538 2.00000
115 -8.9360 2.00000
116 -8.9122 2.00000
117 -8.8687 2.00000
118 -8.7848 2.00000
119 -8.7725 2.00000
120 -8.6968 2.00000
121 -8.6244 2.00000
122 -8.5976 2.00000
123 -8.4897 2.00000
124 -8.4488 2.00000
125 -8.4229 2.00000
126 -8.3825 2.00000
127 -8.3426 2.00000
128 -8.2948 2.00000
129 -8.2766 2.00000
130 -8.2453 2.00000
131 -8.2035 2.00000
132 -8.1765 2.00000
133 -8.1162 2.00000
134 -8.0822 2.00000
135 -8.0539 2.00000
136 -8.0230 2.00000
137 -7.9692 2.00000
138 -7.9498 2.00000
139 -7.9179 2.00000
140 -7.8909 2.00000
141 -7.8593 2.00000
142 -7.7937 2.00000
143 -7.7438 2.00000
144 -7.7098 2.00000
145 -7.6967 2.00000
146 -7.6694 2.00000
147 -7.6301 2.00000
148 -7.6065 2.00000
149 -7.5580 2.00000
150 -7.5344 2.00000
151 -7.4688 2.00000
152 -7.4587 2.00000
153 -7.4329 2.00000
154 -7.4118 2.00000
155 -7.3769 2.00000
156 -7.3268 2.00000
157 -7.2721 2.00000
158 -7.2374 2.00000
159 -7.1992 2.00000
160 -7.1822 2.00000
161 -7.1359 2.00000
162 -7.1150 2.00000
163 -7.0584 2.00000
164 -7.0376 2.00000
165 -7.0118 2.00000
166 -6.9862 2.00000
167 -6.9531 2.00000
168 -6.9304 2.00000
169 -6.8949 2.00000
170 -6.8860 2.00000
171 -6.8695 2.00000
172 -6.8527 2.00000
173 -6.8509 2.00000
174 -6.8447 2.00000
175 -6.8182 2.00000
176 -6.7789 2.00000
177 -6.7392 2.00000
178 -6.6985 2.00000
179 -6.6761 2.00000
180 -6.6589 2.00000
181 -6.6347 2.00000
182 -6.5972 2.00000
183 -6.5841 2.00000
184 -6.5600 2.00000
185 -6.5108 2.00000
186 -6.4898 2.00000
187 -6.4357 2.00000
188 -6.4315 2.00000
189 -6.3839 2.00000
190 -6.3489 2.00000
191 -6.3019 2.00000
192 -6.2645 2.00000
193 -6.2359 2.00000
194 -6.2103 2.00000
195 -6.1017 2.00000
196 -6.0835 2.00000
197 -6.0168 2.00000
198 -5.9688 2.00000
199 -5.9511 2.00000
200 -5.9094 2.00000
201 -5.9008 2.00000
202 -5.8339 2.00000
203 -5.8069 2.00000
204 -5.7873 2.00000
205 -5.7338 2.00000
206 -5.6928 2.00000
207 -5.6629 2.00000
208 -5.6225 2.00000
209 -5.5875 2.00000
210 -5.4697 2.00000
211 -5.4063 2.00000
212 -5.3296 2.00000
213 -5.2866 2.00000
214 -5.2531 2.00000
215 -5.2047 2.00000
216 -5.1667 2.00000
217 -5.1579 2.00000
218 -5.1284 2.00000
219 -5.0876 2.00000
220 -5.0569 2.00000
221 -5.0437 2.00000
222 -5.0329 2.00000
223 -4.9883 2.00000
224 -4.9365 2.00000
225 -4.9141 2.00000
226 -4.8481 2.00000
227 -4.8066 2.00000
228 -4.7918 2.00000
229 -4.7631 2.00000
230 -4.7149 2.00000
231 -4.6973 2.00000
232 -4.6661 2.00000
233 -4.6181 2.00000
234 -4.5868 2.00000
235 -4.5648 2.00000
236 -4.5238 2.00000
237 -4.5146 2.00000
238 -4.4842 2.00000
239 -4.4383 2.00000
240 -4.4110 2.00000
241 -4.3780 2.00000
242 -4.3218 2.00000
243 -4.2829 2.00000
244 -4.2178 2.00000
245 -4.1186 2.00000
246 -4.0845 2.00000
247 -4.0206 2.00000
248 -3.9621 2.00000
249 -3.9329 2.00000
250 -3.8600 2.00000
251 -3.7816 2.00000
252 -3.7543 2.00000
253 -3.7111 2.00000
254 -3.5874 2.00000
255 -3.5297 2.00000
256 -3.4876 2.00000
257 -3.4648 2.00000
258 -3.4100 2.00000
259 -3.3549 2.00000
260 -3.2596 2.00000
261 -3.2245 2.00000
262 -3.1915 2.00000
263 -3.1256 2.00000
264 -3.0990 2.00000
265 -3.0593 2.00000
266 -3.0051 2.00000
267 -2.9699 2.00000
268 -2.9336 2.00000
269 -2.8631 2.00000
270 -2.8108 2.00000
271 -2.7725 2.00002
272 -2.7562 2.00003
273 -2.7032 2.00014
274 -2.6688 2.00035
275 -2.6574 2.00047
276 -2.6325 2.00089
277 -2.5900 2.00241
278 -2.5681 2.00387
279 -2.5061 2.01261
280 -2.4886 2.01685
281 -2.3906 2.05585
282 -2.3620 2.06681
283 -2.3452 2.07039
284 -2.3103 2.06450
285 -2.2942 2.05266
286 -2.2672 2.01447
287 -2.2366 1.93602
288 -2.1301 1.31743
289 -2.1233 1.26306
290 -2.0637 0.76481
291 -2.0205 0.43692
292 -1.9292 0.01331
293 -1.8713 -0.06549
294 -1.8157 -0.06492
295 -1.7708 -0.04567
296 -1.7449 -0.03412
297 -1.6917 -0.01596
298 -1.6518 -0.00794
299 -1.5895 -0.00220
300 -1.5640 -0.00122
301 -1.5077 -0.00029
302 -1.4399 -0.00004
303 -1.3941 -0.00001
304 -1.3770 -0.00001
305 -1.2768 -0.00000
306 -1.1982 -0.00000
307 -1.0800 -0.00000
308 -1.0528 -0.00000
309 -0.9612 -0.00000
310 -0.9117 -0.00000
311 -0.8502 -0.00000
312 -0.7581 -0.00000
313 -0.7187 -0.00000
314 -0.6776 -0.00000
315 -0.5968 -0.00000
316 -0.5801 -0.00000
317 -0.5599 -0.00000
318 -0.4287 -0.00000
319 -0.3521 -0.00000
320 -0.3022 -0.00000
321 -0.2272 -0.00000
322 -0.1734 -0.00000
323 -0.1294 -0.00000
324 -0.0988 -0.00000
325 -0.0324 -0.00000
326 -0.0074 -0.00000
327 0.0101 -0.00000
328 0.0449 -0.00000
329 0.0824 -0.00000
330 0.1165 -0.00000
331 0.1834 -0.00000
332 0.1907 -0.00000
333 0.2275 -0.00000
334 0.2647 -0.00000
335 0.3067 -0.00000
336 0.3334 -0.00000
337 0.3615 -0.00000
338 0.4049 -0.00000
339 0.4500 -0.00000
340 0.4655 -0.00000
341 0.5031 -0.00000
342 0.5253 -0.00000
343 0.5859 -0.00000
344 0.6173 -0.00000
345 0.6376 -0.00000
346 0.6581 -0.00000
347 0.7017 -0.00000
348 0.7372 -0.00000
349 0.7601 -0.00000
350 0.8277 -0.00000
351 0.8473 -0.00000
352 0.8623 -0.00000
353 0.9013 -0.00000
354 0.9199 -0.00000
355 0.9645 -0.00000
356 0.9823 -0.00000
357 1.0239 -0.00000
358 1.0665 -0.00000
359 1.1005 -0.00000
360 1.1386 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.485 27.191 0.003 0.019 0.001 0.005 0.036 0.001
27.191 37.951 0.004 0.027 0.001 0.007 0.050 0.001
0.003 0.004 4.328 0.000 -0.001 8.074 0.001 -0.003
0.019 0.027 0.000 4.326 -0.001 0.001 8.070 -0.001
0.001 0.001 -0.001 -0.001 4.323 -0.003 -0.001 8.065
0.005 0.007 8.074 0.001 -0.003 15.071 0.002 -0.005
0.036 0.050 0.001 8.070 -0.001 0.002 15.064 -0.002
0.001 0.001 -0.003 -0.001 8.065 -0.005 -0.002 15.055
total augmentation occupancy for first ion, spin component: 1
6.776 -3.122 -0.512 1.982 -0.421 0.190 -0.771 0.161
-3.122 1.763 0.359 -1.549 0.273 -0.113 0.533 -0.095
-0.512 0.359 2.452 -0.237 -0.318 -0.659 0.072 0.195
1.982 -1.549 -0.237 4.148 -0.459 0.067 -1.225 0.179
-0.421 0.273 -0.318 -0.459 3.274 0.198 0.182 -0.823
0.190 -0.113 -0.659 0.067 0.198 0.197 -0.022 -0.079
-0.771 0.533 0.072 -1.225 0.182 -0.022 0.386 -0.066
0.161 -0.095 0.195 0.179 -0.823 -0.079 -0.066 0.233
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 186103.82373184425.52506************ 16.61891 49.44557 26.56094
Hartree190320.35809189149.15469************ -130.47860 61.68874 57.95074
E(xc) -2229.73991 -2227.89359 -2228.42421 -1.22599 0.00162 -0.66855
Local ************************374663.56784 73.73401 -106.65645 -94.91483
n-local 1996.37107 1879.26418 1960.99101 40.37096 0.34801 4.56862
augment -162.69801 -149.58367 -175.32453 -5.94806 -0.29312 0.75385
Kinetic 7526.84112 7427.19122 7387.35845 15.76474 -1.14928 24.82802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 14.1852563 -3.1467347 -3.9846767 8.8359527 3.3850909 19.0787860
in kB 2.8957013 -0.6423574 -0.8134103 1.8037235 0.6910141 3.8946400
external PRESSURE = 0.4799779 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.743E+01 -.283E+02 0.190E+03 0.676E+01 0.275E+02 -.196E+03 0.954E+00 0.918E-01 0.604E+01 -.140E-03 -.298E-02 -.290E-02
-.464E+01 0.313E+02 0.181E+03 0.459E+01 -.276E+02 -.188E+03 0.254E-01 -.569E+01 0.732E+01 -.635E-04 -.210E-02 -.353E-02
-.339E-01 -.379E+01 0.410E+03 0.126E+00 0.385E+01 -.411E+03 -.545E-01 -.497E-01 0.139E+01 0.306E-03 0.530E-03 -.230E-02
0.217E+01 -.135E+01 0.412E+03 -.232E+01 0.164E+01 -.414E+03 0.766E-01 -.134E+00 0.117E+01 0.635E-04 -.206E-02 -.146E-02
0.159E+01 0.172E+01 0.299E+03 -.149E+01 -.168E+01 -.298E+03 0.163E+00 -.529E+00 -.104E+01 0.315E-03 -.419E-02 -.173E-02
0.488E+01 -.536E+01 0.169E+03 -.577E+01 0.549E+01 -.175E+03 0.264E+00 -.578E+00 0.497E+01 0.164E-02 0.306E-02 -.403E-02
0.987E+00 -.214E+01 0.519E+03 -.104E+01 0.225E+01 -.522E+03 0.852E-01 -.139E+00 0.244E+01 0.402E-03 -.111E-02 0.850E-03
0.377E+01 -.335E+02 0.198E+03 -.284E+01 0.348E+02 -.205E+03 -.132E+01 -.283E+01 0.691E+01 0.288E-03 0.516E-02 -.357E-02
-.653E+01 -.445E+01 0.426E+03 0.649E+01 0.435E+01 -.427E+03 0.155E+00 0.192E+00 0.131E+01 0.302E-03 0.534E-02 -.191E-02
0.139E+01 -.655E+01 0.417E+03 -.136E+01 0.641E+01 -.418E+03 -.799E-01 0.164E+00 0.118E+01 0.311E-03 0.500E-02 -.265E-02
-.447E+01 -.121E+02 0.291E+03 0.385E+01 0.117E+02 -.290E+03 0.666E+00 0.104E+00 -.974E-01 0.512E-03 0.362E-02 -.398E-02
0.719E+01 -.698E+01 0.180E+03 -.698E+01 0.588E+01 -.187E+03 -.746E+00 0.144E+01 0.612E+01 -.238E-03 0.750E-03 0.337E-03
-.188E+01 -.373E+01 0.525E+03 0.199E+01 0.338E+01 -.527E+03 -.654E-01 0.206E+00 0.216E+01 -.124E-03 0.536E-02 -.740E-03
-.183E+01 0.795E+01 0.248E+03 0.554E+01 -.879E+01 -.253E+03 -.640E+01 0.688E+00 0.213E+01 0.211E-02 0.961E-03 -.540E-03
0.775E+00 0.753E+01 0.427E+03 -.826E+00 -.752E+01 -.428E+03 -.581E-01 -.249E+00 0.853E+00 0.430E-03 0.163E-03 0.900E-03
-.620E+01 0.316E+01 0.421E+03 0.628E+01 -.319E+01 -.422E+03 -.568E-01 -.298E-01 0.142E+01 -.290E-04 0.186E-02 0.270E-03
-.196E+02 -.305E+01 0.311E+03 0.183E+02 0.260E+01 -.310E+03 0.141E+01 0.741E+00 -.525E+00 -.226E-03 0.294E-02 0.153E-03
-.328E+02 0.255E+01 0.218E+03 0.325E+02 -.512E+01 -.223E+03 -.165E+00 0.293E+01 0.474E+01 0.433E-03 -.238E-02 0.118E-02
-.244E+01 0.345E+01 0.528E+03 0.230E+01 -.377E+01 -.531E+03 0.997E-01 0.324E+00 0.242E+01 0.412E-03 0.113E-02 -.119E-02
0.135E+02 0.279E+02 0.199E+03 -.125E+02 -.281E+02 -.208E+03 -.810E+00 0.125E+01 0.108E+02 0.240E-04 -.341E-02 0.101E-02
0.254E+01 0.240E+01 0.413E+03 -.262E+01 -.249E+01 -.414E+03 -.145E-01 -.879E-01 0.140E+01 -.568E-03 -.604E-02 0.303E-03
-.156E+01 0.728E+01 0.415E+03 0.153E+01 -.707E+01 -.416E+03 0.739E-01 -.113E+00 0.101E+01 0.426E-03 -.522E-02 0.701E-03
-.123E+01 0.159E+02 0.314E+03 0.965E+00 -.159E+02 -.312E+03 0.395E+00 -.659E-01 -.164E+01 0.284E-04 -.318E-02 0.144E-02
0.514E+00 0.355E+01 0.521E+03 -.520E+00 -.340E+01 -.524E+03 0.488E-01 -.227E+00 0.247E+01 0.126E-03 -.570E-02 0.589E-04
-.271E+01 -.230E+01 0.412E+03 0.282E+01 0.212E+01 -.414E+03 0.124E-01 0.175E+00 0.132E+01 -.357E-03 -.414E-02 -.741E-03
-.396E+01 -.685E+00 0.296E+03 0.383E+01 0.530E+00 -.295E+03 -.481E-01 0.601E+00 0.523E-01 0.322E-03 -.465E-02 -.441E-03
0.863E+00 -.416E+00 0.408E+03 -.772E+00 0.356E+00 -.409E+03 -.115E+00 0.353E-01 0.104E+01 0.695E-04 -.484E-02 -.247E-03
-.427E+01 -.194E+02 0.177E+03 0.450E+01 0.173E+02 -.183E+03 -.557E+00 0.284E+01 0.577E+01 -.709E-04 -.103E-02 -.184E-02
-.109E+01 -.929E+00 0.518E+03 0.126E+01 0.595E+00 -.520E+03 -.137E+00 0.285E+00 0.229E+01 -.924E-04 -.434E-02 0.808E-03
0.297E+02 -.300E+02 0.168E+03 -.276E+02 0.302E+02 -.178E+03 -.240E+01 0.273E+00 0.985E+01 -.717E-03 0.134E-02 -.491E-02
0.182E-01 -.163E+01 0.520E+03 -.792E-01 0.173E+01 -.523E+03 0.272E-01 -.104E+00 0.266E+01 -.620E-04 -.369E-02 0.112E-02
0.426E+01 -.938E+01 0.422E+03 -.418E+01 0.931E+01 -.424E+03 -.273E-01 -.397E-01 0.135E+01 0.111E-03 0.429E-02 -.215E-02
0.897E+01 -.107E+02 0.297E+03 -.864E+01 0.109E+02 -.297E+03 -.415E+00 -.226E+00 0.536E+00 0.346E-03 0.169E-02 -.288E-02
-.390E+01 -.992E+01 0.417E+03 0.386E+01 0.976E+01 -.418E+03 0.688E-03 0.109E+00 0.117E+01 -.553E-03 0.255E-02 -.238E-02
-.770E+01 -.955E+01 0.298E+03 0.665E+01 0.920E+01 -.297E+03 0.995E+00 0.532E+00 -.728E+00 -.769E-03 -.228E-03 -.254E-02
-.333E+01 -.255E+02 0.209E+03 0.261E+01 0.241E+02 -.216E+03 0.619E-01 0.996E+00 0.799E+01 0.302E-03 0.281E-02 -.265E-02
-.798E-01 -.633E+01 0.525E+03 0.975E-01 0.599E+01 -.528E+03 -.134E-02 0.317E+00 0.265E+01 -.528E-03 0.323E-02 0.412E-03
0.110E+02 0.283E+01 0.227E+03 -.121E+02 -.144E+01 -.234E+03 0.111E+01 -.145E+01 0.829E+01 0.628E-03 0.226E-02 -.205E-02
0.259E+01 -.458E+01 0.524E+03 -.253E+01 0.467E+01 -.527E+03 -.973E-01 -.196E-01 0.257E+01 0.221E-03 0.445E-02 -.115E-03
0.384E+01 0.326E+01 0.419E+03 -.391E+01 -.328E+01 -.420E+03 0.111E-01 -.633E-01 0.129E+01 0.744E-03 0.383E-02 -.327E-03
0.114E+02 0.985E+00 0.309E+03 -.103E+02 -.339E+00 -.308E+03 -.116E+01 -.406E+00 -.659E+00 0.772E-03 0.393E-02 -.193E-02
0.372E+01 0.866E-01 0.432E+03 -.369E+01 0.279E+00 -.433E+03 -.344E-01 -.284E+00 0.127E+01 -.571E-03 0.503E-02 -.998E-03
0.448E+01 -.833E+01 0.323E+03 -.464E+01 0.834E+01 -.322E+03 0.396E+00 -.394E+00 -.151E+01 -.202E-03 0.461E-02 -.247E-02
0.778E+01 0.174E+02 0.197E+03 -.871E+01 -.154E+02 -.205E+03 -.314E-01 -.392E+01 0.598E+01 -.994E-03 0.123E-02 0.152E-02
0.305E+01 0.112E+01 0.528E+03 -.307E+01 -.112E+01 -.531E+03 0.439E-01 -.894E-01 0.237E+01 -.236E-03 0.469E-02 -.110E-02
0.795E+01 0.263E+02 0.201E+03 -.743E+01 -.234E+02 -.208E+03 -.698E+00 -.415E+01 0.599E+01 0.281E-03 -.135E-03 0.188E-02
-.811E+00 0.195E+01 0.524E+03 0.796E+00 -.189E+01 -.527E+03 -.442E-01 0.603E-01 0.256E+01 0.103E-03 0.319E-02 -.126E-02
-.306E+01 0.695E+01 0.413E+03 0.309E+01 -.701E+01 -.414E+03 -.248E-01 0.127E+00 0.143E+01 -.607E-04 -.414E-02 0.943E-03
-.801E+01 0.838E+01 0.302E+03 0.804E+01 -.836E+01 -.302E+03 -.170E+00 0.317E+00 0.398E+00 0.264E-03 -.126E-02 0.143E-02
0.450E+01 0.773E+01 0.416E+03 -.455E+01 -.770E+01 -.417E+03 -.376E-01 -.434E-03 0.126E+01 -.670E-03 -.207E-02 0.141E-02
0.613E+01 0.568E+01 0.302E+03 -.628E+01 -.573E+01 -.301E+03 0.297E+00 -.218E+00 -.240E+00 -.889E-04 0.763E-03 0.159E-02
-.520E+01 -.348E+01 0.162E+03 0.469E+01 0.269E+01 -.168E+03 0.172E+00 0.127E+01 0.601E+01 -.547E-03 -.384E-02 0.317E-03
0.367E+00 0.449E+01 0.520E+03 -.379E+00 -.461E+01 -.523E+03 0.603E-01 0.153E-01 0.251E+01 -.182E-03 -.302E-02 -.528E-03
0.124E+01 0.303E+02 0.172E+03 0.862E+00 -.289E+02 -.180E+03 -.143E+01 -.198E+01 0.813E+01 0.387E-03 -.359E-02 0.121E-03
-.193E+01 0.447E+01 0.521E+03 0.195E+01 -.454E+01 -.524E+03 -.799E-01 0.127E+00 0.263E+01 0.367E-03 -.437E-02 -.281E-03
-.539E+01 0.628E+01 0.287E+03 0.464E+01 -.670E+01 -.286E+03 0.810E+00 0.209E+00 -.567E+00 0.136E-03 -.463E-02 0.786E-03
0.123E+01 0.133E+01 0.518E+03 -.134E+01 -.108E+01 -.521E+03 0.735E-01 -.186E+00 0.252E+01 -.117E-03 -.549E-02 0.530E-03
0.627E+01 -.135E+01 0.295E+03 -.523E+01 0.197E+01 -.295E+03 -.104E+01 -.290E+00 -.252E+00 -.926E-04 -.196E-02 -.239E-02
-.155E+01 -.492E+01 0.520E+03 0.150E+01 0.481E+01 -.523E+03 -.223E-01 0.188E+00 0.256E+01 0.668E-04 0.688E-03 0.318E-03
-.869E+01 -.181E+02 0.314E+03 0.861E+01 0.179E+02 -.313E+03 -.239E+00 0.760E+00 -.377E+00 -.814E-03 0.407E-02 -.358E-02
-.137E+01 -.174E+01 0.531E+03 0.136E+01 0.204E+01 -.533E+03 -.162E-02 -.259E+00 0.282E+01 -.724E-04 0.531E-02 -.859E-03
0.949E+01 0.136E+02 0.328E+03 -.806E+01 -.134E+02 -.329E+03 -.129E+01 -.437E+00 0.446E+00 -.461E-03 0.223E-02 0.329E-03
0.237E+01 0.544E+01 0.526E+03 -.228E+01 -.506E+01 -.528E+03 -.945E-01 -.288E+00 0.225E+01 -.325E-03 -.427E-03 -.815E-03
0.127E+02 0.107E+02 0.294E+03 -.115E+02 -.102E+02 -.293E+03 -.117E+01 -.455E+00 -.214E-03 -.555E-03 -.428E-02 0.137E-02
-.224E+02 0.514E+02 -.394E+03 0.282E+02 -.718E+02 0.405E+03 -.568E+01 0.206E+02 -.114E+02 0.509E-02 -.386E-02 -.832E-02
0.362E+02 -.536E+02 -.349E+03 -.549E+02 0.616E+02 0.335E+03 0.196E+02 -.654E+01 0.154E+02 0.619E-02 -.168E-02 -.618E-02
-.666E+02 0.359E+02 -.338E+03 0.793E+02 -.426E+02 0.345E+03 -.126E+02 0.673E+01 -.645E+01 0.180E-02 -.776E-02 -.921E-02
0.345E+02 0.610E+02 -.251E+03 -.448E+02 -.607E+02 0.238E+03 0.105E+02 0.400E+00 0.123E+02 0.342E-03 -.252E-02 0.142E-02
-.783E+01 0.437E+01 -.442E+03 0.117E+02 0.720E+01 0.457E+03 -.465E+01 -.111E+02 -.161E+02 -.577E-02 -.508E-02 0.303E-02
-.367E+02 0.443E+02 -.345E+03 0.423E+02 -.626E+02 0.331E+03 -.601E+01 0.187E+02 0.147E+02 0.319E-02 0.503E-02 -.564E-02
0.238E+02 0.144E+02 -.396E+03 -.360E+02 -.183E+02 0.409E+03 0.117E+02 0.264E+01 -.126E+02 -.599E-02 -.729E-02 -.814E-02
-.417E+02 -.684E+02 -.291E+03 0.585E+02 0.868E+02 0.296E+03 -.164E+02 -.181E+02 -.582E+01 0.101E-03 0.225E-02 -.759E-02
-.740E+01 0.637E+02 -.185E+03 0.105E+02 -.805E+02 0.174E+03 -.364E+01 0.167E+02 0.888E+01 -.467E-02 -.843E-02 0.480E-02
-.197E+02 -.107E+03 -.356E+03 0.141E+02 0.115E+03 0.365E+03 0.636E+01 -.614E+01 -.810E+01 0.802E-02 0.171E-01 -.101E-01
-.430E+02 -.660E+02 -.312E+03 0.525E+02 0.769E+02 0.294E+03 -.859E+01 -.113E+02 0.181E+02 -.269E-03 0.253E-02 -.120E-01
-.616E+01 0.339E+02 -.255E+03 0.123E+02 -.329E+02 0.252E+03 -.623E+01 -.161E+01 0.261E+01 -.872E-02 -.817E-02 0.127E-02
0.424E+02 -.395E+02 -.232E+03 -.446E+02 0.369E+02 0.233E+03 0.248E+01 0.263E+01 -.142E+01 -.928E-03 0.713E-02 0.320E-02
-.128E+02 -.538E+02 -.306E+03 0.136E+02 0.546E+02 0.309E+03 -.110E+01 -.707E+00 -.345E+01 0.800E-02 0.284E-02 -.596E-02
-.494E+02 -.972E+02 -.348E+03 0.632E+02 0.107E+03 0.335E+03 -.133E+02 -.108E+02 0.135E+02 -.769E-02 0.282E-02 -.109E-01
-.371E+02 0.688E+02 -.193E+03 0.449E+02 -.861E+02 0.190E+03 -.780E+01 0.172E+02 0.182E+01 0.308E-02 -.101E-01 0.931E-02
0.520E+02 -.639E+01 -.375E+03 -.651E+02 0.127E+02 0.362E+03 0.130E+02 -.517E+01 0.135E+02 0.246E-03 -.267E-02 -.791E-02
-.148E+02 -.319E+02 -.292E+03 0.287E+02 0.427E+02 0.283E+03 -.142E+02 -.112E+02 0.894E+01 -.460E-02 -.266E-02 -.405E-02
-.662E+02 0.974E+02 -.303E+03 0.743E+02 -.112E+03 0.299E+03 -.747E+01 0.143E+02 0.460E+01 -.100E-07 -.734E-02 -.368E-02
0.565E+02 -.466E+01 -.198E+03 -.745E+02 0.117E+02 0.192E+03 0.179E+02 -.545E+01 0.557E+01 -.652E-02 0.496E-02 0.116E-01
-.604E+02 0.711E+02 -.266E+03 0.731E+02 -.754E+02 0.272E+03 -.125E+02 0.334E+01 -.581E+01 0.240E-02 -.949E-02 0.726E-02
0.570E+02 0.630E+02 -.889E+02 -.631E+02 -.764E+02 0.818E+02 0.591E+01 0.141E+02 0.726E+01 -.724E-02 -.554E-02 0.100E-01
-.197E+02 -.161E+02 -.161E+03 0.173E+02 0.636E+01 0.161E+03 0.221E+01 0.941E+01 -.465E+00 -.379E-02 0.848E-02 -.386E-02
-.137E+03 -.475E+02 -.206E+03 0.159E+03 0.633E+02 0.214E+03 -.220E+02 -.147E+02 -.616E+01 0.182E-01 -.620E-02 -.160E-01
0.466E+01 0.857E+02 -.304E+03 -.415E+01 -.101E+03 0.285E+03 -.151E+01 0.144E+02 0.198E+02 0.308E-03 0.100E-02 -.723E-03
0.957E+02 0.948E+01 -.369E+03 -.120E+03 -.635E+01 0.379E+03 0.249E+02 -.358E+01 -.110E+02 -.763E-02 0.578E-02 0.643E-03
0.712E+02 0.939E+02 -.242E+03 -.702E+02 -.114E+03 0.237E+03 -.896E+00 0.199E+02 0.384E+01 -.830E-03 -.219E-02 0.676E-03
0.603E+02 -.123E+03 -.204E+03 -.747E+02 0.134E+03 0.203E+03 0.140E+02 -.100E+02 -.109E+00 0.118E-02 0.954E-02 0.465E-02
-.354E+02 -.256E+02 -.254E+03 0.446E+02 0.376E+02 0.243E+03 -.846E+01 -.117E+02 0.110E+02 0.188E-02 -.579E-03 -.293E-02
0.342E+02 0.152E+02 -.443E+03 -.383E+02 -.274E+02 0.460E+03 0.331E+01 0.130E+02 -.158E+02 0.876E-02 0.752E-02 -.303E-02
0.184E+02 -.934E+01 -.335E+03 -.348E+02 0.130E+02 0.321E+03 0.170E+02 -.294E+01 0.138E+02 0.877E-02 -.201E-02 -.527E-02
0.801E+01 -.457E+02 -.351E+03 -.154E+01 0.538E+02 0.345E+03 -.590E+01 -.849E+01 0.628E+01 -.600E-02 0.202E-03 -.111E-01
-.116E+02 -.430E+02 -.221E+03 0.198E+02 0.521E+02 0.226E+03 -.833E+01 -.750E+01 -.518E+01 -.973E-03 0.577E-02 0.979E-02
0.879E+02 0.642E+02 -.333E+03 -.101E+03 -.603E+02 0.326E+03 0.122E+02 -.352E+01 0.679E+01 -.205E-02 -.272E-02 -.475E-02
0.915E+01 -.475E+02 -.354E+03 -.639E+01 0.619E+02 0.360E+03 -.284E+01 -.139E+02 -.552E+01 0.170E-03 -.450E-02 -.112E-01
-.127E+02 -.200E+02 -.160E+03 0.235E+02 0.284E+02 0.153E+03 -.108E+02 -.847E+01 0.589E+01 0.100E-02 -.463E-03 0.714E-02
-.887E+02 0.167E+03 -.704E+03 0.930E+02 -.190E+03 0.706E+03 -.536E+01 0.253E+02 -.180E+01 -.615E-02 -.322E-02 0.318E-02
-.449E+01 0.240E+02 -.382E+03 0.218E+01 -.205E+02 0.381E+03 0.298E+01 -.388E+01 0.745E+00 0.337E-03 -.139E-02 -.627E-03
-.141E+02 -.206E+02 -.385E+03 0.126E+02 0.154E+02 0.380E+03 0.174E+01 0.620E+01 0.527E+01 -.100E-03 -.141E-03 -.821E-03
-.731E+01 -.185E+02 -.414E+03 0.922E+01 0.159E+02 0.406E+03 -.187E+01 0.252E+01 0.844E+01 -.689E-03 0.155E-02 -.432E-02
-.719E+01 0.127E+02 -.397E+03 0.876E+01 -.106E+02 0.392E+03 -.169E+01 -.253E+01 0.505E+01 -.201E-03 0.817E-04 -.427E-02
0.108E+02 -.349E+02 -.387E+03 -.677E+01 0.338E+02 0.381E+03 -.430E+01 0.845E+00 0.580E+01 -.821E-03 0.175E-02 -.216E-02
0.102E+02 -.315E+01 -.371E+03 -.112E+02 0.572E+01 0.368E+03 0.144E+01 -.209E+01 0.357E+01 -.354E-03 0.742E-03 -.321E-02
0.116E+02 0.268E+02 -.365E+03 -.894E+01 -.247E+02 0.360E+03 -.278E+01 -.308E+01 0.509E+01 -.342E-04 -.225E-02 -.218E-02
0.282E+01 0.182E+01 -.397E+03 -.290E+01 -.303E+01 0.392E+03 -.135E+00 0.117E+01 0.510E+01 0.185E-04 -.700E-03 -.125E-02
-.620E+00 0.311E+02 -.387E+03 -.493E+00 -.322E+02 0.384E+03 0.967E+00 0.769E+00 0.247E+01 0.420E-03 -.792E-03 0.736E-03
-.165E+02 0.197E+02 -.318E+03 0.221E+02 -.217E+02 0.308E+03 -.635E+01 0.100E+01 0.112E+02 -.187E-03 -.580E-03 0.319E-03
-.298E+02 -.754E+02 -.271E+03 0.301E+02 0.699E+02 0.270E+03 0.168E+01 0.532E+01 0.114E+01 -.191E-02 -.380E-03 0.306E-03
-.228E+02 -.568E+00 -.335E+03 0.234E+02 0.198E+01 0.331E+03 -.185E+00 -.122E+01 0.338E+01 -.990E-03 0.162E-02 -.346E-02
-.288E+01 0.141E+02 -.377E+03 -.912E-01 -.205E+02 0.370E+03 0.357E+01 0.667E+01 0.646E+01 0.312E-03 -.119E-03 0.156E-03
0.250E+02 0.148E+02 -.233E+03 -.248E+02 -.121E+02 0.236E+03 -.470E+00 -.238E+01 -.633E+01 -.442E-03 0.566E-03 0.102E-03
0.274E+02 -.370E+02 -.421E+03 -.279E+02 0.363E+02 0.419E+03 0.711E+00 0.101E+01 0.318E+01 0.119E-02 0.979E-03 -.141E-02
0.173E+02 -.184E+02 -.296E+03 -.167E+02 0.190E+02 0.292E+03 -.626E+00 -.488E+00 0.389E+01 -.174E-03 0.181E-02 -.171E-02
-.101E+01 -.585E+01 -.398E+03 0.201E+01 0.963E+01 0.391E+03 -.160E+01 -.437E+01 0.718E+01 0.668E-03 0.107E-02 -.314E-02
-.634E+01 0.727E+01 -.390E+03 0.484E+01 -.996E+01 0.386E+03 0.151E+01 0.211E+01 0.480E+01 0.542E-03 -.212E-02 -.194E-02
0.262E+02 0.263E+02 -.354E+03 -.252E+02 -.233E+02 0.352E+03 -.177E+01 -.377E+01 0.127E+01 -.142E-02 -.183E-02 -.104E-02
0.870E+01 0.142E+02 -.430E+03 -.934E+01 -.131E+02 0.426E+03 0.778E+00 -.134E+01 0.308E+01 0.208E-03 -.403E-03 -.124E-03
-.274E+01 0.389E+01 -.359E+03 0.195E+01 -.483E+01 0.353E+03 0.439E+00 0.423E+00 0.522E+01 0.904E-05 -.934E-03 -.216E-02
0.766E+01 0.137E+02 -.410E+03 -.564E+01 -.161E+02 0.403E+03 -.206E+01 0.209E+01 0.720E+01 -.216E-03 -.111E-02 0.894E-04
0.658E+00 0.621E+01 -.364E+03 0.527E-01 -.208E+01 0.356E+03 -.862E+00 -.347E+01 0.806E+01 0.124E-02 -.702E-03 -.264E-02
-.682E+01 -.709E+01 -.340E+03 0.385E+01 0.101E+02 0.339E+03 0.446E+01 -.343E+01 -.337E+00 -.429E-03 0.233E-02 -.486E-02
-.447E+01 -.444E+00 -.260E+03 0.449E+01 0.430E+00 0.260E+03 -.218E-01 0.129E-01 -.118E+00 -.330E-04 -.199E-03 0.306E-03
0.131E+03 -.325E+02 -.570E+03 -.132E+03 0.329E+02 0.570E+03 0.194E+01 -.324E+00 -.140E-01 0.252E-02 -.213E-02 -.683E-03
0.608E+01 -.525E+02 -.513E+03 -.585E+01 0.536E+02 0.520E+03 0.680E+00 -.293E+01 -.421E+01 -.198E-02 -.668E-02 0.206E-02
-.107E+03 0.121E+02 -.626E+03 0.110E+03 -.145E+02 0.625E+03 -.103E+01 -.163E-01 -.468E+01 0.119E-02 -.632E-02 -.316E-02
0.436E+02 -.299E+02 -.664E+02 -.482E+02 0.329E+02 0.665E+02 0.460E+01 -.301E+01 -.133E+00 -.340E-04 -.282E-04 0.103E-03
0.990E+01 0.504E+02 -.767E+02 -.110E+02 -.556E+02 0.784E+02 0.111E+01 0.513E+01 -.169E+01 -.802E-05 -.661E-04 0.862E-04
-.212E+02 0.120E+01 -.295E+02 0.232E+02 -.134E+01 0.243E+02 -.198E+01 0.140E+00 0.512E+01 -.897E-05 -.100E-03 -.259E-04
0.429E+02 0.541E+02 -.152E+03 -.452E+02 -.593E+02 0.153E+03 0.191E+01 0.521E+01 -.118E+01 0.859E-03 0.214E-03 -.204E-03
0.530E+02 -.390E+02 -.122E+03 -.562E+02 0.415E+02 0.120E+03 0.364E+01 -.307E+01 0.213E+01 0.621E-03 -.380E-03 -.151E-04
0.122E+02 -.361E+02 -.184E+03 -.114E+02 0.383E+02 0.189E+03 -.131E+01 -.230E+01 -.469E+01 -.176E-03 -.576E-03 -.358E-03
-.968E+01 -.704E+02 -.113E+03 0.108E+02 0.759E+02 0.112E+03 -.521E+00 -.506E+01 0.149E+01 -.972E-03 -.119E-02 0.675E-03
0.264E+02 0.122E+02 -.118E+03 -.252E+02 -.127E+02 0.123E+03 -.733E+00 0.533E+00 -.269E+01 0.511E-03 0.558E-04 0.388E-03
-.369E+02 -.222E+02 -.879E+02 0.407E+02 0.245E+02 0.913E+02 -.375E+01 -.226E+01 -.336E+01 0.140E-04 -.180E-04 0.149E-03
-.240E+02 -.603E+02 -.163E+03 0.256E+02 0.684E+02 0.167E+03 -.667E+00 -.630E+01 -.215E+01 0.518E-03 -.593E-03 0.324E-03
0.216E+02 0.495E+02 -.173E+03 -.263E+02 -.548E+02 0.177E+03 0.412E+01 0.430E+01 -.255E+01 0.417E-03 -.789E-03 -.629E-03
-.568E+02 0.289E+02 -.136E+03 0.571E+02 -.285E+02 0.137E+03 -.264E+01 0.198E+01 0.141E+01 -.291E-03 -.435E-03 0.220E-03
-----------------------------------------------------------------------------------------------
0.367E+02 -.787E+01 -.321E+03 0.476E-12 -.391E-13 0.338E-11 -.368E+02 0.799E+01 0.322E+03 0.175E-02 -.441E-01 -.169E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.284413 -0.635061 -0.003201
-2.39143 18.28492 10.79530 -0.023505 -1.952287 0.895822
8.90215 15.88120 8.06106 0.038708 0.009611 0.005007
0.13751 17.08306 8.06106 -0.065205 0.150658 -0.094819
-0.53805 18.88584 9.42818 0.266784 -0.493697 -0.059512
-1.04031 14.67935 10.79530 -0.627502 -0.451771 -0.451893
-1.71587 16.48213 6.69394 0.034637 -0.032203 -0.074507
7.72433 13.47749 10.79530 -0.384613 -1.492638 0.366174
6.54652 11.07378 8.06106 0.124325 0.100856 -0.033612
10.25328 12.27563 8.06106 -0.042086 0.029628 -0.098445
9.57771 14.07842 9.42818 0.055054 -0.208432 0.405450
9.07546 9.87192 10.79530 -0.530789 0.351855 -0.714288
8.39990 11.67470 6.69394 0.050637 -0.144024 -0.022340
5.36870 8.67006 10.79530 -2.689774 -0.149357 -3.245904
4.19088 6.26635 8.06106 -0.107730 -0.235190 -0.165564
7.89764 7.46821 8.06106 0.028606 -0.066692 0.022526
7.22208 9.27099 9.42818 0.140578 0.291291 -0.064202
6.71982 5.06449 10.79530 -0.529232 0.356945 0.004262
6.04426 6.86728 6.69394 -0.041243 0.001428 -0.009505
3.01306 3.86264 10.79530 0.138046 1.136040 2.476535
1.83524 1.45892 8.06106 -0.094456 -0.182355 0.073812
5.54200 2.66078 8.06106 0.049607 0.086851 -0.033164
4.86644 4.46357 9.42818 0.132596 -0.093775 -0.263051
3.68862 2.05985 6.69394 0.044015 -0.084905 -0.033675
3.84427 18.28492 8.06106 0.117742 -0.004574 -0.020900
6.21756 0.85800 9.42818 -0.171407 0.441253 0.204061
10.59988 0.25707 8.06106 -0.023644 -0.030919 -0.107860
6.37321 17.08306 10.79530 -0.329276 0.718034 -0.523897
5.69765 18.88584 6.69394 0.027165 -0.054218 -0.021936
2.66645 15.88120 10.79530 -0.231306 0.438712 0.286362
1.99089 17.68399 6.69394 -0.032997 -0.006813 -0.098078
1.48863 13.47749 8.06106 0.050034 -0.106041 0.000686
0.81307 15.28027 9.42818 -0.083349 -0.014844 0.282861
5.19539 14.67935 8.06106 -0.044133 -0.054272 -0.027783
4.51983 16.48213 9.42818 -0.055935 0.173625 -0.019610
4.01758 12.27563 10.79530 -0.664205 -0.478418 0.764301
3.34201 14.07842 6.69394 0.016682 -0.019069 -0.124621
0.31082 11.07378 10.79530 0.076010 -0.056855 1.118453
-0.36475 12.87656 6.69394 -0.034390 0.070960 -0.086505
-0.86700 8.67006 8.06106 -0.055559 -0.071003 -0.023787
-1.54256 10.47285 9.42818 -0.031508 0.243537 0.089643
2.83976 9.87192 8.06106 -0.013671 0.086356 0.044529
2.16420 11.67470 9.42818 0.239436 -0.385669 -0.169340
1.66194 7.46821 10.79530 -0.956524 -1.875752 -1.919654
0.98638 9.27099 6.69394 0.032068 -0.080815 -0.036697
10.42658 6.26635 10.79530 -0.169129 -1.213662 -0.740226
9.75102 8.06914 6.69394 -0.058160 0.123436 -0.110090
9.24876 3.86264 8.06106 0.006790 0.069833 0.008153
8.57320 5.66542 9.42818 -0.147259 0.330818 0.537486
0.48412 5.06449 8.06106 -0.084708 0.025542 -0.079135
-0.19144 6.86728 9.42818 0.147445 -0.268302 0.438401
11.77770 2.66078 10.79530 -0.336960 0.477399 -0.213058
11.10214 4.46357 6.69394 0.048399 -0.104986 -0.077678
8.07094 1.45892 10.79530 0.670020 -0.552568 0.007099
7.39538 3.26171 6.69394 -0.050909 0.052962 -0.112844
9.92432 2.05985 9.42818 0.061173 -0.213677 0.336274
-0.01814 0.85800 6.69394 -0.044020 0.053830 -0.115864
8.22659 17.68399 9.42818 0.006774 0.323179 0.170503
7.04877 15.28027 6.69394 -0.068509 0.077390 -0.069028
5.87095 12.87656 9.42818 -0.317271 0.542998 0.116618
4.69314 10.47285 6.69394 -0.015989 0.039319 -0.128271
3.51532 8.06914 9.42818 0.137558 -0.215177 -0.331957
2.33750 5.66542 6.69394 -0.010230 0.091116 -0.022064
1.15968 3.26171 9.42818 0.025445 0.062691 0.339146
6.52051 16.41289 12.36584 0.074622 0.213264 -0.243142
7.48340 18.89612 12.35439 1.010512 1.405331 1.311205
8.75599 2.04510 12.25294 0.119556 0.026793 -0.240806
10.01346 4.62474 12.17743 0.226967 0.652770 -0.599597
11.59149 2.39309 12.48785 -0.774939 0.440312 -0.411770
8.17018 6.71934 12.42935 -0.380066 0.444909 0.864876
9.23408 9.42309 12.44915 -0.427005 -1.280298 -0.090746
10.70434 7.11539 12.21371 0.380150 0.306084 -0.439316
7.47081 11.87771 11.99348 -0.578932 -0.025069 -1.706753
8.24169 14.10432 12.29080 0.689018 1.851695 0.374101
9.92499 11.97544 12.32225 0.982156 -0.354907 0.593474
9.34689 17.02114 12.06863 -0.092466 -0.623171 -0.418908
3.08360 13.16659 12.01153 0.281729 0.062420 -0.726017
3.72691 15.74362 12.14114 -0.303671 0.180873 -0.489310
5.53528 13.63449 12.34133 0.460328 -0.565238 0.777962
2.03888 18.23362 11.87845 0.057709 -0.115510 -0.929957
6.39053 1.34515 12.36793 -0.130881 1.099594 0.681618
4.90744 18.40857 12.19947 -0.344932 -0.429935 -0.241454
4.24106 3.68500 12.20286 0.653486 0.100469 0.244994
5.72487 5.97856 12.02141 -0.079003 1.558751 -0.384614
7.02551 4.06004 12.09503 0.140809 -0.982988 -0.075728
3.89302 8.61515 11.92027 -0.183261 0.690961 0.161779
4.66253 11.11257 11.95379 -0.192312 -0.353771 -0.522153
6.34132 8.71253 12.04437 0.537365 1.131382 2.562623
0.04809 5.23419 12.34061 -0.998110 -0.488775 0.652684
1.11492 7.70743 12.42384 0.625322 -0.443332 -0.314245
-0.53868 10.14212 12.10955 0.101299 -0.542370 -0.816271
0.30600 12.42275 11.96756 -0.343745 0.480400 -1.041559
1.74304 10.47116 12.22201 0.740142 0.305926 0.154178
-1.34875 14.74690 12.47462 -0.729725 0.852086 0.245879
-0.60290 17.33850 12.30453 0.665190 0.736342 0.307703
1.27477 15.22913 12.28919 0.564979 -0.432739 0.039288
0.76722 0.26632 11.91563 -0.068934 1.636570 0.276074
2.05455 2.99906 12.27442 -0.767843 0.308638 -0.060728
3.53567 0.76404 12.23322 -0.077110 0.393833 0.089537
2.62292 5.52775 11.95524 0.017403 -0.077567 -1.498720
4.87851 8.23915 14.33070 -1.103689 1.887880 0.407161
9.81073 3.21309 13.22972 0.670590 -0.364595 -0.837201
9.36338 7.65602 13.23199 0.226685 0.992638 0.414016
8.57939 12.56319 13.20743 0.044259 -0.042010 0.455854
7.90500 17.43905 13.18240 -0.125478 -0.358500 -0.267497
4.12643 14.26496 13.07947 -0.242583 -0.206942 0.541986
4.83742 16.82902 13.04231 0.353977 0.474563 0.699739
3.40201 18.97655 12.97549 -0.160997 -0.989348 -0.461164
7.28427 2.64128 13.16944 -0.204554 -0.037810 0.333742
5.51202 4.55984 13.13877 -0.144582 -0.346158 -0.125766
6.62340 7.25634 12.91077 -0.792377 -1.011420 0.486026
4.68179 9.63087 13.16655 2.040128 -0.225011 -0.073766
5.93989 11.99621 12.92457 0.427752 0.196945 0.012786
1.31615 6.00254 13.14121 0.596856 0.209669 -0.188123
2.28572 8.95056 12.77355 -0.317145 0.292002 -2.546510
0.46582 11.11591 13.34663 0.177414 0.304108 0.765009
1.48741 13.51191 12.68522 -0.048856 0.117131 0.225145
-0.05640 15.95000 13.19026 -0.593233 -0.586675 -0.206302
0.61814 18.38583 13.07802 0.013481 -0.582551 0.468766
2.03687 1.41977 12.99331 -0.778033 -0.731412 -0.526435
2.91153 4.19859 13.39316 0.141097 -0.304203 -0.272332
11.85305 0.71368 12.99598 -0.348884 -0.516064 -0.200814
11.08079 5.59628 13.25286 -0.034885 -0.265357 0.224865
10.51408 10.50866 13.03043 -0.148834 0.650734 0.677302
9.25393 15.43652 13.02244 1.489063 -0.432581 -0.840640
6.60167 9.21639 22.53021 -0.004477 -0.001729 -0.004280
2.69560 9.50549 16.02762 0.779415 0.025103 -0.401378
4.13300 9.36953 15.34424 0.903579 -1.902550 3.149346
4.97796 9.06480 16.67527 2.707246 -2.344039 -5.686380
5.68442 9.81629 22.55434 -0.019744 0.012639 -0.002101
6.37976 8.19648 22.86465 -0.004158 -0.026110 0.007090
6.99593 9.18885 21.50757 0.008874 -0.000928 -0.025504
2.32482 8.50252 16.25374 -0.388257 -0.055347 0.014319
1.92614 10.15415 15.53384 0.485001 -0.525804 0.010504
2.98094 9.98203 16.99108 -0.437405 -0.050761 -0.178499
4.28374 10.36024 14.86137 0.591945 0.467300 0.239227
2.75724 8.82870 14.11229 0.461289 0.019300 1.718766
7.34697 9.66441 23.19678 0.027688 0.014687 0.022765
5.08408 10.02397 17.03919 0.954414 1.799299 1.929544
4.30856 8.38927 17.11003 -0.593545 -1.007452 1.649431
5.96952 8.39470 16.23113 -2.348407 2.359492 1.859526
-----------------------------------------------------------------------------------
total drift: -0.118318 0.079494 0.076377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -766.1936127850 eV
energy without entropy= -766.2238092684 energy(sigma->0) = -766.20367828
d Force = 0.6250497E-02[-0.635E-03, 0.131E-01] d Energy = 0.6216689E-02 0.338E-04
d Force =-0.6352514E+01[-0.632E+01,-0.638E+01] d Ewald =-0.6352494E+01-0.199E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.3960890E+01 (-0.1774657E+03)
number of electron 577.9999959 magnetization
augmentation part 8.5598859 magnetization
free energy = -0.762232728004E+03 energy without entropy= -0.762252000478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.7522568E+01 (-0.8418310E+01)
number of electron 577.9999961 magnetization
augmentation part 8.8471197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6947
0.6947
free energy = -0.769755295576E+03 energy without entropy= -0.769786237970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.6013249E+00 (-0.2495379E+00)
number of electron 577.9999961 magnetization
augmentation part 8.7883515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
0.9495 0.9495
free energy = -0.769153970628E+03 energy without entropy= -0.769170593436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.4486472E-01 (-0.2074607E+00)
number of electron 577.9999959 magnetization
augmentation part 8.6222221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
1.1788 1.1788 0.4131
free energy = -0.769198835351E+03 energy without entropy= -0.769262460870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.2928861E+00 (-0.1849989E+00)
number of electron 577.9999960 magnetization
augmentation part 8.4695652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
1.2167 1.2167 0.6297 0.3813
free energy = -0.768905949264E+03 energy without entropy= -0.768921868522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.2007262E-01 (-0.2309083E-01)
number of electron 577.9999960 magnetization
augmentation part 8.5159331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
1.6183 0.9909 0.8900 0.8900 0.3553
free energy = -0.768885876649E+03 energy without entropy= -0.768903477514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.4859429E-02 (-0.1377962E-01)
number of electron 577.9999960 magnetization
augmentation part 8.5213257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
1.9868 0.9813 0.9813 0.9021 0.3621 0.6505
free energy = -0.768881017220E+03 energy without entropy= -0.768897845035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.2012283E-02 (-0.6906845E-02)
number of electron 577.9999960 magnetization
augmentation part 8.5455433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
2.1894 1.0297 1.0297 0.7998 0.7998 0.3617 0.5652
free energy = -0.768883029503E+03 energy without entropy= -0.768898653605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.6495268E-03 (-0.1023154E-02)
number of electron 577.9999960 magnetization
augmentation part 8.5582152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
2.3521 0.9601 0.9601 1.0634 1.0634 0.6608 0.3598 0.4849
free energy = -0.768882379976E+03 energy without entropy= -0.768897438013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.1092127E-02 (-0.6479309E-03)
number of electron 577.9999960 magnetization
augmentation part 8.5614201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
2.4222 1.0889 1.0889 1.0420 1.0420 0.6728 0.6728 0.3601 0.4392
free energy = -0.768881287849E+03 energy without entropy= -0.768896715209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.3232756E-03 (-0.6318405E-03)
number of electron 577.9999960 magnetization
augmentation part 8.5546406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
2.4829 1.2005 1.2005 0.9130 0.9130 0.7920 0.7920 0.5964 0.3601 0.4145
free energy = -0.768881611124E+03 energy without entropy= -0.768897195298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.6377271E-04 (-0.8251744E-04)
number of electron 577.9999960 magnetization
augmentation part 8.5515657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.5381 1.4821 1.3017 0.9694 0.9694 0.7871 0.7871 0.6787 0.6272 0.3602
0.4367
free energy = -0.768881547351E+03 energy without entropy= -0.768897068226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.7196810E-05 (-0.1322563E-03)
number of electron 577.9999960 magnetization
augmentation part 8.5527947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9890
2.6075 1.4966 1.4966 0.9600 0.9600 0.8048 0.8048 0.6853 0.6853 0.5673
0.3602 0.4399
free energy = -0.768881540155E+03 energy without entropy= -0.768896999448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.8899351E-04 (-0.2909718E-04)
number of electron 577.9999960 magnetization
augmentation part 8.5526312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
2.5501 1.9472 1.1973 0.9352 0.9352 0.8128 0.8128 0.7564 0.7564 0.7654
0.6247 0.3602 0.4456
free energy = -0.768881629148E+03 energy without entropy= -0.768897072307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.7578585E-04 (-0.4884597E-05)
number of electron 577.9999960 magnetization
augmentation part 8.5527548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
2.6102 1.9446 0.9103 0.9103 1.1538 1.0741 1.0741 0.7199 0.7199 0.6739
0.6739 0.3602 0.5654 0.4419
free energy = -0.768881704934E+03 energy without entropy= -0.768897136289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.5635316E-04 (-0.2303205E-05)
number of electron 577.9999960 magnetization
augmentation part 8.5532222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
2.6356 1.8496 1.6812 0.9530 0.9530 1.0726 1.0726 0.7281 0.7281 0.7208
0.7208 0.3602 0.5997 0.4428 0.5138
free energy = -0.768881761287E+03 energy without entropy= -0.768897191483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.9032152E-04 (-0.6941375E-05)
number of electron 577.9999960 magnetization
augmentation part 8.5531875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
2.6486 2.1606 1.6550 1.2430 0.9190 0.9190 0.8981 0.8981 0.7129 0.7129
0.7763 0.7763 0.5968 0.3601 0.4423 0.3903
free energy = -0.768881851609E+03 energy without entropy= -0.768897299692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 18) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.6075151E-04 (-0.7929424E-06)
number of electron 577.9999960 magnetization
augmentation part 8.5531591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0560
2.9350 2.3873 1.9503 0.9516 0.9516 1.0727 1.0727 1.1018 0.6924 0.6924
0.7908 0.7908 0.7162 0.6177 0.3602 0.4439 0.4253
free energy = -0.768881912360E+03 energy without entropy= -0.768897358036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 19) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.7616045E-04 (-0.1951564E-05)
number of electron 577.9999960 magnetization
augmentation part 8.5530546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
3.3178 2.5203 1.8259 1.2241 0.9652 0.9652 1.0377 1.0377 0.9116 0.9116
0.7056 0.7056 0.7238 0.7238 0.6078 0.3601 0.4405 0.4351
free energy = -0.768881988521E+03 energy without entropy= -0.768897426700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 20) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.5367033E-04 (-0.4769208E-06)
number of electron 577.9999960 magnetization
augmentation part 8.5529999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
4.2085 2.5573 1.8009 1.8009 0.9647 0.9647 1.1094 1.1094 0.6975 0.6975
0.9264 0.9264 0.8006 0.8006 0.6852 0.6265 0.3601 0.4414 0.4361
free energy = -0.768882042191E+03 energy without entropy= -0.768897482962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 21) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.5032523E-04 (-0.4972925E-06)
number of electron 577.9999960 magnetization
augmentation part 8.5530228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
4.6834 2.6073 1.8408 1.8408 0.9610 0.9610 0.9898 0.9898 1.0766 1.0766
0.9932 0.7003 0.7003 0.8044 0.8044 0.3601 0.6664 0.6293 0.4367 0.4413
free energy = -0.768882092516E+03 energy without entropy= -0.768897529619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 22) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2083490E-04 (-0.1421487E-06)
number of electron 577.9999960 magnetization
augmentation part 8.5529973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
5.4151 2.6862 1.9265 1.9265 1.2756 1.2756 1.1487 1.1487 0.9758 0.9758
0.6984 0.6984 0.8895 0.8895 0.7998 0.7998 0.6396 0.6396 0.3601 0.4412
0.4366
free energy = -0.768882113351E+03 energy without entropy= -0.768897549093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 23) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2199836E-04 (-0.3459017E-06)
number of electron 577.9999960 magnetization
augmentation part 8.5529855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
5.5595 2.7240 2.0822 2.0822 0.9588 0.9588 1.1202 1.1202 0.9851 0.9851
1.0414 1.0414 0.6997 0.6997 0.8286 0.8286 0.8422 0.6698 0.6339 0.3601
0.4413 0.4365
free energy = -0.768882135349E+03 energy without entropy= -0.768897570348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 24) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5036592E-05 (-0.8136270E-07)
number of electron 577.9999960 magnetization
augmentation part 8.5529855 magnetization
free energy = -0.768882140386E+03 energy without entropy= -0.768897576647E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5979 2 -92.4852 3 -91.0904 4 -91.0287 5 -91.1510
6 -92.8248 7 -91.2176 8 -92.6478 9 -91.0943 10 -91.0348
11 -91.3110 12 -92.8124 13 -91.2800 14 -93.0400 15 -91.0166
16 -91.0762 17 -91.3832 18 -92.4556 19 -91.2664 20 -92.7715
21 -91.0415 22 -90.9526 23 -91.0463 24 -91.2706 25 -91.0641
26 -91.3839 27 -91.0137 28 -92.7765 29 -91.2613 30 -93.0426
31 -91.2022 32 -91.0821 33 -91.5840 34 -90.9666 35 -91.2456
36 -92.5617 37 -91.2317 38 -92.5120 39 -91.2392 40 -91.0887
41 -91.2706 42 -90.9895 43 -91.0760 44 -92.8290 45 -91.2930
46 -92.7022 47 -91.2660 48 -91.0973 49 -91.3482 50 -91.0582
51 -91.2677 52 -92.7571 53 -91.2419 54 -92.8469 55 -91.2375
56 -91.2845 57 -91.2250 58 -91.3330 59 -91.2786 60 -91.2603
61 -91.2191 62 -91.4717 63 -91.2555 64 -91.3786 65 -79.2910
66 -77.5043 67 -78.8821 68 -77.8513 69 -79.2786 70 -77.7629
71 -79.4857 72 -78.9297 73 -78.2767 74 -78.9885 75 -77.3039
76 -78.2214 77 -79.4042 78 -79.5071 79 -77.3817 80 -79.1582
81 -77.8245 82 -77.8947 83 -78.2768 84 -79.0325 85 -78.7734
86 -78.8062 87 -78.9760 88 -79.5994 89 -77.0612 90 -79.9776
91 -78.0957 92 -78.8320 93 -77.9191 94 -79.6589 95 -77.4883
96 -78.6991 97 -79.2014 98 -78.2521 99 -79.1393 100 -78.2157
101 -77.8910 102 -82.8758 103 -82.8707 104 -82.5558 105 -82.7835
106 -82.8126 107 -82.9550 108 -82.6363 109 -82.7230 110 -82.6022
111 -83.5292 112 -83.1511 113 -82.2624 114 -82.6155 115 -82.0767
116 -82.7175 117 -83.0676 118 -83.0639 119 -82.8506 120 -82.8629
121 -82.9781 122 -82.8989 123 -82.4265 124 -82.5044 125 -83.3386
126 -55.5197 127 -56.8777 128 -58.5859 129 -56.9348 130 -39.0765
131 -39.0642 132 -39.0971 133 -39.9937 134 -39.9050 135 -40.0737
136 -40.9653 137 -37.9587 138 -39.0513 139 -39.3479 140 -39.5141
141 -39.5037
E-fermi : -2.0861 XC(G=0): -3.2096 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2858 2.00000
2 -24.1749 2.00000
3 -23.9278 2.00000
4 -23.7311 2.00000
5 -23.6299 2.00000
6 -23.4885 2.00000
7 -23.4334 2.00000
8 -23.3726 2.00000
9 -23.3658 2.00000
10 -23.2707 2.00000
11 -23.2507 2.00000
12 -23.1066 2.00000
13 -23.0444 2.00000
14 -23.0041 2.00000
15 -22.8658 2.00000
16 -22.7939 2.00000
17 -22.7255 2.00000
18 -22.4084 2.00000
19 -22.3564 2.00000
20 -22.1673 2.00000
21 -22.1349 2.00000
22 -21.8747 2.00000
23 -21.7419 2.00000
24 -21.6989 2.00000
25 -21.6337 2.00000
26 -21.4278 2.00000
27 -21.3460 2.00000
28 -21.3010 2.00000
29 -21.2295 2.00000
30 -21.1880 2.00000
31 -21.0884 2.00000
32 -20.9812 2.00000
33 -20.7782 2.00000
34 -20.7282 2.00000
35 -20.6602 2.00000
36 -20.5972 2.00000
37 -20.3568 2.00000
38 -18.0070 2.00000
39 -15.1359 2.00000
40 -14.4645 2.00000
41 -13.2643 2.00000
42 -13.0252 2.00000
43 -13.0004 2.00000
44 -12.7861 2.00000
45 -12.6493 2.00000
46 -12.5911 2.00000
47 -12.5536 2.00000
48 -12.5096 2.00000
49 -12.4142 2.00000
50 -12.3407 2.00000
51 -12.2438 2.00000
52 -12.2045 2.00000
53 -12.1628 2.00000
54 -12.0974 2.00000
55 -11.9058 2.00000
56 -11.8678 2.00000
57 -11.8073 2.00000
58 -11.7112 2.00000
59 -11.6793 2.00000
60 -11.5536 2.00000
61 -11.5073 2.00000
62 -11.4594 2.00000
63 -11.3840 2.00000
64 -11.3223 2.00000
65 -11.2812 2.00000
66 -11.1937 2.00000
67 -11.1642 2.00000
68 -11.1267 2.00000
69 -11.0063 2.00000
70 -10.9994 2.00000
71 -10.9688 2.00000
72 -10.9642 2.00000
73 -10.9115 2.00000
74 -10.7867 2.00000
75 -10.5961 2.00000
76 -10.5168 2.00000
77 -10.4319 2.00000
78 -10.4207 2.00000
79 -10.3582 2.00000
80 -10.3203 2.00000
81 -10.2370 2.00000
82 -10.1797 2.00000
83 -10.1622 2.00000
84 -10.0893 2.00000
85 -10.0421 2.00000
86 -10.0114 2.00000
87 -9.9445 2.00000
88 -9.9027 2.00000
89 -9.8432 2.00000
90 -9.7718 2.00000
91 -9.7467 2.00000
92 -9.7437 2.00000
93 -9.7240 2.00000
94 -9.6697 2.00000
95 -9.6498 2.00000
96 -9.5851 2.00000
97 -9.5682 2.00000
98 -9.5378 2.00000
99 -9.5187 2.00000
100 -9.4819 2.00000
101 -9.4588 2.00000
102 -9.4250 2.00000
103 -9.3958 2.00000
104 -9.3781 2.00000
105 -9.3729 2.00000
106 -9.2863 2.00000
107 -9.2387 2.00000
108 -9.1998 2.00000
109 -9.1694 2.00000
110 -9.1197 2.00000
111 -9.0817 2.00000
112 -9.0538 2.00000
113 -8.9898 2.00000
114 -8.9306 2.00000
115 -8.8921 2.00000
116 -8.8908 2.00000
117 -8.8538 2.00000
118 -8.8203 2.00000
119 -8.8061 2.00000
120 -8.7294 2.00000
121 -8.6890 2.00000
122 -8.6043 2.00000
123 -8.5833 2.00000
124 -8.5586 2.00000
125 -8.5350 2.00000
126 -8.4553 2.00000
127 -8.4103 2.00000
128 -8.3757 2.00000
129 -8.3448 2.00000
130 -8.3040 2.00000
131 -8.1999 2.00000
132 -8.1548 2.00000
133 -8.0949 2.00000
134 -8.0939 2.00000
135 -8.0448 2.00000
136 -7.9965 2.00000
137 -7.9588 2.00000
138 -7.9308 2.00000
139 -7.8785 2.00000
140 -7.8459 2.00000
141 -7.8355 2.00000
142 -7.8274 2.00000
143 -7.7241 2.00000
144 -7.7075 2.00000
145 -7.6932 2.00000
146 -7.6096 2.00000
147 -7.5665 2.00000
148 -7.5443 2.00000
149 -7.5139 2.00000
150 -7.4889 2.00000
151 -7.4754 2.00000
152 -7.4070 2.00000
153 -7.3941 2.00000
154 -7.3567 2.00000
155 -7.2936 2.00000
156 -7.2798 2.00000
157 -7.1885 2.00000
158 -7.1718 2.00000
159 -7.1447 2.00000
160 -7.1249 2.00000
161 -7.1027 2.00000
162 -7.0244 2.00000
163 -7.0015 2.00000
164 -6.9898 2.00000
165 -6.9627 2.00000
166 -6.9087 2.00000
167 -6.8840 2.00000
168 -6.8804 2.00000
169 -6.8607 2.00000
170 -6.8576 2.00000
171 -6.8474 2.00000
172 -6.8008 2.00000
173 -6.7675 2.00000
174 -6.7232 2.00000
175 -6.7005 2.00000
176 -6.6687 2.00000
177 -6.6413 2.00000
178 -6.6359 2.00000
179 -6.6036 2.00000
180 -6.5679 2.00000
181 -6.5069 2.00000
182 -6.4814 2.00000
183 -6.4627 2.00000
184 -6.4106 2.00000
185 -6.3601 2.00000
186 -6.3499 2.00000
187 -6.3301 2.00000
188 -6.3257 2.00000
189 -6.2976 2.00000
190 -6.2266 2.00000
191 -6.2004 2.00000
192 -6.1428 2.00000
193 -6.1342 2.00000
194 -6.1004 2.00000
195 -6.0725 2.00000
196 -6.0136 2.00000
197 -5.9949 2.00000
198 -5.9705 2.00000
199 -5.9482 2.00000
200 -5.9068 2.00000
201 -5.8798 2.00000
202 -5.8722 2.00000
203 -5.7989 2.00000
204 -5.7824 2.00000
205 -5.7703 2.00000
206 -5.7292 2.00000
207 -5.6756 2.00000
208 -5.6276 2.00000
209 -5.5400 2.00000
210 -5.5164 2.00000
211 -5.3993 2.00000
212 -5.3677 2.00000
213 -5.3162 2.00000
214 -5.2612 2.00000
215 -5.2393 2.00000
216 -5.1696 2.00000
217 -5.1374 2.00000
218 -5.0973 2.00000
219 -5.0464 2.00000
220 -5.0291 2.00000
221 -4.9853 2.00000
222 -4.9423 2.00000
223 -4.9026 2.00000
224 -4.8429 2.00000
225 -4.8208 2.00000
226 -4.7675 2.00000
227 -4.7472 2.00000
228 -4.7300 2.00000
229 -4.6672 2.00000
230 -4.6222 2.00000
231 -4.5603 2.00000
232 -4.5528 2.00000
233 -4.4670 2.00000
234 -4.4304 2.00000
235 -4.4184 2.00000
236 -4.4012 2.00000
237 -4.3949 2.00000
238 -4.3701 2.00000
239 -4.3614 2.00000
240 -4.3254 2.00000
241 -4.2982 2.00000
242 -4.2432 2.00000
243 -4.1664 2.00000
244 -4.1409 2.00000
245 -4.1246 2.00000
246 -4.1057 2.00000
247 -4.0691 2.00000
248 -4.0426 2.00000
249 -4.0020 2.00000
250 -3.9711 2.00000
251 -3.8944 2.00000
252 -3.8755 2.00000
253 -3.7479 2.00000
254 -3.7217 2.00000
255 -3.7085 2.00000
256 -3.6755 2.00000
257 -3.6321 2.00000
258 -3.4934 2.00000
259 -3.4456 2.00000
260 -3.2851 2.00000
261 -3.1499 2.00000
262 -3.1214 2.00000
263 -3.0873 2.00000
264 -3.0662 2.00000
265 -3.0489 2.00000
266 -2.9845 2.00000
267 -2.9264 2.00000
268 -2.8969 2.00000
269 -2.8765 2.00000
270 -2.8482 2.00000
271 -2.8179 2.00000
272 -2.7066 2.00010
273 -2.6687 2.00030
274 -2.6428 2.00060
275 -2.6274 2.00088
276 -2.6064 2.00146
277 -2.5540 2.00461
278 -2.5136 2.01001
279 -2.5114 2.01041
280 -2.4945 2.01393
281 -2.4427 2.03020
282 -2.4085 2.04501
283 -2.3843 2.05609
284 -2.3729 2.06092
285 -2.3567 2.06669
286 -2.3021 2.06311
287 -2.1631 1.60093
288 -2.0822 0.96656
289 -2.0605 0.78532
290 -2.0530 0.72391
291 -2.0327 0.56544
292 -1.9572 0.12199
293 -1.9067 -0.02168
294 -1.8391 -0.07088
295 -1.7099 -0.02305
296 -1.6800 -0.01448
297 -1.6361 -0.00658
298 -1.5432 -0.00084
299 -1.5097 -0.00036
300 -1.4836 -0.00017
301 -1.4026 -0.00001
302 -1.3238 -0.00000
303 -1.2823 -0.00000
304 -1.2693 -0.00000
305 -1.2315 -0.00000
306 -1.2125 -0.00000
307 -1.1432 -0.00000
308 -1.1196 -0.00000
309 -1.0872 -0.00000
310 -0.9155 -0.00000
311 -0.8607 -0.00000
312 -0.7574 -0.00000
313 -0.6738 -0.00000
314 -0.6091 -0.00000
315 -0.5501 -0.00000
316 -0.4893 -0.00000
317 -0.4546 -0.00000
318 -0.3983 -0.00000
319 -0.3671 -0.00000
320 -0.3599 -0.00000
321 -0.2499 -0.00000
322 -0.1639 -0.00000
323 -0.1199 -0.00000
324 -0.0966 -0.00000
325 -0.0560 -0.00000
326 -0.0314 -0.00000
327 0.0611 -0.00000
328 0.0764 -0.00000
329 0.0947 -0.00000
330 0.1564 -0.00000
331 0.1771 -0.00000
332 0.2100 -0.00000
333 0.2214 -0.00000
334 0.2974 -0.00000
335 0.3068 -0.00000
336 0.3843 -0.00000
337 0.4226 -0.00000
338 0.4452 -0.00000
339 0.5025 -0.00000
340 0.5229 -0.00000
341 0.5626 -0.00000
342 0.5803 -0.00000
343 0.6717 -0.00000
344 0.6767 -0.00000
345 0.7225 -0.00000
346 0.7423 -0.00000
347 0.7709 -0.00000
348 0.8030 -0.00000
349 0.8393 -0.00000
350 0.8653 -0.00000
351 0.8924 -0.00000
352 0.9322 -0.00000
353 0.9787 -0.00000
354 1.0111 -0.00000
355 1.0278 -0.00000
356 1.0828 -0.00000
357 1.1221 -0.00000
358 1.1450 -0.00000
359 1.1977 -0.00000
360 1.2207 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2845 2.00000
2 -24.1766 2.00000
3 -23.9263 2.00000
4 -23.7298 2.00000
5 -23.6312 2.00000
6 -23.5002 2.00000
7 -23.4273 2.00000
8 -23.3788 2.00000
9 -23.3677 2.00000
10 -23.2761 2.00000
11 -23.2288 2.00000
12 -23.1057 2.00000
13 -23.0472 2.00000
14 -23.0007 2.00000
15 -22.8572 2.00000
16 -22.8063 2.00000
17 -22.7262 2.00000
18 -22.4079 2.00000
19 -22.3583 2.00000
20 -22.1673 2.00000
21 -22.1347 2.00000
22 -21.8752 2.00000
23 -21.7418 2.00000
24 -21.6981 2.00000
25 -21.6331 2.00000
26 -21.4280 2.00000
27 -21.3366 2.00000
28 -21.3117 2.00000
29 -21.2301 2.00000
30 -21.1885 2.00000
31 -21.0880 2.00000
32 -20.9823 2.00000
33 -20.7741 2.00000
34 -20.7246 2.00000
35 -20.6618 2.00000
36 -20.5996 2.00000
37 -20.3569 2.00000
38 -18.0070 2.00000
39 -15.1359 2.00000
40 -14.4645 2.00000
41 -13.1856 2.00000
42 -13.0032 2.00000
43 -12.9528 2.00000
44 -12.8726 2.00000
45 -12.7994 2.00000
46 -12.7559 2.00000
47 -12.5864 2.00000
48 -12.5633 2.00000
49 -12.4195 2.00000
50 -12.2691 2.00000
51 -12.1800 2.00000
52 -12.1286 2.00000
53 -11.9855 2.00000
54 -11.9326 2.00000
55 -11.8898 2.00000
56 -11.8114 2.00000
57 -11.7668 2.00000
58 -11.6971 2.00000
59 -11.6522 2.00000
60 -11.6154 2.00000
61 -11.5284 2.00000
62 -11.4853 2.00000
63 -11.4266 2.00000
64 -11.3836 2.00000
65 -11.3146 2.00000
66 -11.2584 2.00000
67 -11.2264 2.00000
68 -11.2016 2.00000
69 -11.1381 2.00000
70 -11.0006 2.00000
71 -10.9475 2.00000
72 -10.8983 2.00000
73 -10.7883 2.00000
74 -10.6883 2.00000
75 -10.5870 2.00000
76 -10.5306 2.00000
77 -10.4845 2.00000
78 -10.4215 2.00000
79 -10.3715 2.00000
80 -10.2818 2.00000
81 -10.2304 2.00000
82 -10.1662 2.00000
83 -10.1274 2.00000
84 -10.0928 2.00000
85 -10.0562 2.00000
86 -10.0080 2.00000
87 -9.9805 2.00000
88 -9.9254 2.00000
89 -9.9077 2.00000
90 -9.8869 2.00000
91 -9.7909 2.00000
92 -9.7532 2.00000
93 -9.7157 2.00000
94 -9.6736 2.00000
95 -9.6337 2.00000
96 -9.6136 2.00000
97 -9.5748 2.00000
98 -9.5582 2.00000
99 -9.5431 2.00000
100 -9.5236 2.00000
101 -9.4806 2.00000
102 -9.4280 2.00000
103 -9.3944 2.00000
104 -9.3359 2.00000
105 -9.2987 2.00000
106 -9.2566 2.00000
107 -9.2414 2.00000
108 -9.2254 2.00000
109 -9.1882 2.00000
110 -9.1634 2.00000
111 -9.1004 2.00000
112 -9.0346 2.00000
113 -9.0064 2.00000
114 -8.9919 2.00000
115 -8.9306 2.00000
116 -8.8978 2.00000
117 -8.8520 2.00000
118 -8.8164 2.00000
119 -8.7882 2.00000
120 -8.7417 2.00000
121 -8.6916 2.00000
122 -8.6105 2.00000
123 -8.5477 2.00000
124 -8.5022 2.00000
125 -8.4653 2.00000
126 -8.4249 2.00000
127 -8.3750 2.00000
128 -8.3014 2.00000
129 -8.2550 2.00000
130 -8.1837 2.00000
131 -8.1505 2.00000
132 -8.1326 2.00000
133 -8.1026 2.00000
134 -8.0787 2.00000
135 -8.0048 2.00000
136 -7.9770 2.00000
137 -7.9311 2.00000
138 -7.9019 2.00000
139 -7.8742 2.00000
140 -7.8380 2.00000
141 -7.7487 2.00000
142 -7.7415 2.00000
143 -7.7170 2.00000
144 -7.6856 2.00000
145 -7.6743 2.00000
146 -7.5892 2.00000
147 -7.5772 2.00000
148 -7.5348 2.00000
149 -7.5149 2.00000
150 -7.4631 2.00000
151 -7.4473 2.00000
152 -7.4212 2.00000
153 -7.3805 2.00000
154 -7.3334 2.00000
155 -7.3015 2.00000
156 -7.2658 2.00000
157 -7.2269 2.00000
158 -7.1910 2.00000
159 -7.1567 2.00000
160 -7.1336 2.00000
161 -7.1006 2.00000
162 -7.0533 2.00000
163 -7.0193 2.00000
164 -6.9974 2.00000
165 -6.9776 2.00000
166 -6.9529 2.00000
167 -6.9413 2.00000
168 -6.8805 2.00000
169 -6.8711 2.00000
170 -6.8607 2.00000
171 -6.8507 2.00000
172 -6.8473 2.00000
173 -6.8145 2.00000
174 -6.7786 2.00000
175 -6.7403 2.00000
176 -6.7048 2.00000
177 -6.6883 2.00000
178 -6.6383 2.00000
179 -6.6077 2.00000
180 -6.5626 2.00000
181 -6.5411 2.00000
182 -6.5261 2.00000
183 -6.4833 2.00000
184 -6.4611 2.00000
185 -6.4363 2.00000
186 -6.4127 2.00000
187 -6.3729 2.00000
188 -6.3552 2.00000
189 -6.3295 2.00000
190 -6.2874 2.00000
191 -6.2626 2.00000
192 -6.2348 2.00000
193 -6.1990 2.00000
194 -6.1443 2.00000
195 -6.1097 2.00000
196 -6.0852 2.00000
197 -5.9929 2.00000
198 -5.9861 2.00000
199 -5.9424 2.00000
200 -5.9045 2.00000
201 -5.8551 2.00000
202 -5.8140 2.00000
203 -5.7837 2.00000
204 -5.6974 2.00000
205 -5.6824 2.00000
206 -5.6251 2.00000
207 -5.5684 2.00000
208 -5.5179 2.00000
209 -5.4832 2.00000
210 -5.4475 2.00000
211 -5.3178 2.00000
212 -5.2993 2.00000
213 -5.2611 2.00000
214 -5.2297 2.00000
215 -5.1808 2.00000
216 -5.1669 2.00000
217 -5.1304 2.00000
218 -5.0633 2.00000
219 -5.0476 2.00000
220 -5.0227 2.00000
221 -4.9934 2.00000
222 -4.9746 2.00000
223 -4.9374 2.00000
224 -4.9280 2.00000
225 -4.8733 2.00000
226 -4.8555 2.00000
227 -4.8230 2.00000
228 -4.7913 2.00000
229 -4.7299 2.00000
230 -4.7068 2.00000
231 -4.6820 2.00000
232 -4.6394 2.00000
233 -4.6144 2.00000
234 -4.5680 2.00000
235 -4.5538 2.00000
236 -4.5351 2.00000
237 -4.4422 2.00000
238 -4.4058 2.00000
239 -4.3657 2.00000
240 -4.3129 2.00000
241 -4.2192 2.00000
242 -4.1635 2.00000
243 -4.1331 2.00000
244 -4.0941 2.00000
245 -4.0437 2.00000
246 -4.0060 2.00000
247 -3.9339 2.00000
248 -3.8914 2.00000
249 -3.8679 2.00000
250 -3.8622 2.00000
251 -3.8227 2.00000
252 -3.7695 2.00000
253 -3.7080 2.00000
254 -3.6694 2.00000
255 -3.6388 2.00000
256 -3.5351 2.00000
257 -3.4986 2.00000
258 -3.4435 2.00000
259 -3.3965 2.00000
260 -3.3548 2.00000
261 -3.3237 2.00000
262 -3.1906 2.00000
263 -3.1531 2.00000
264 -3.1066 2.00000
265 -3.0365 2.00000
266 -2.9934 2.00000
267 -2.9241 2.00000
268 -2.9108 2.00000
269 -2.8752 2.00000
270 -2.8284 2.00000
271 -2.7973 2.00001
272 -2.7575 2.00002
273 -2.6727 2.00027
274 -2.6441 2.00058
275 -2.6371 2.00069
276 -2.6276 2.00087
277 -2.5814 2.00257
278 -2.5554 2.00447
279 -2.5340 2.00684
280 -2.4677 2.02128
281 -2.4526 2.02642
282 -2.3893 2.05388
283 -2.3074 2.06587
284 -2.2717 2.03193
285 -2.2639 2.01890
286 -2.2378 1.95720
287 -2.2076 1.84655
288 -2.1610 1.58751
289 -2.1001 1.11796
290 -2.0762 0.91609
291 -2.0145 0.43499
292 -1.9292 0.02806
293 -1.8810 -0.05514
294 -1.8121 -0.06563
295 -1.7418 -0.03526
296 -1.7063 -0.02186
297 -1.6230 -0.00507
298 -1.5999 -0.00313
299 -1.5860 -0.00231
300 -1.5334 -0.00066
301 -1.4956 -0.00024
302 -1.4677 -0.00011
303 -1.4165 -0.00002
304 -1.3441 -0.00000
305 -1.2871 -0.00000
306 -1.2553 -0.00000
307 -1.1188 -0.00000
308 -1.0621 -0.00000
309 -0.9549 -0.00000
310 -0.8737 -0.00000
311 -0.8058 -0.00000
312 -0.7364 -0.00000
313 -0.6529 -0.00000
314 -0.5847 -0.00000
315 -0.5374 -0.00000
316 -0.4443 -0.00000
317 -0.4168 -0.00000
318 -0.3573 -0.00000
319 -0.3099 -0.00000
320 -0.2587 -0.00000
321 -0.2039 -0.00000
322 -0.1840 -0.00000
323 -0.1485 -0.00000
324 -0.1042 -0.00000
325 -0.0254 -0.00000
326 0.0114 -0.00000
327 0.0560 -0.00000
328 0.0738 -0.00000
329 0.1235 -0.00000
330 0.1766 -0.00000
331 0.2110 -0.00000
332 0.2712 -0.00000
333 0.2916 -0.00000
334 0.3188 -0.00000
335 0.3471 -0.00000
336 0.3714 -0.00000
337 0.4165 -0.00000
338 0.4495 -0.00000
339 0.4683 -0.00000
340 0.5087 -0.00000
341 0.5562 -0.00000
342 0.6235 -0.00000
343 0.6587 -0.00000
344 0.6906 -0.00000
345 0.7240 -0.00000
346 0.7481 -0.00000
347 0.7916 -0.00000
348 0.7954 -0.00000
349 0.8551 -0.00000
350 0.9120 -0.00000
351 0.9577 -0.00000
352 0.9951 -0.00000
353 1.0220 -0.00000
354 1.0393 -0.00000
355 1.0549 -0.00000
356 1.1027 -0.00000
357 1.1352 -0.00000
358 1.1702 -0.00000
359 1.1977 -0.00000
360 1.2481 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2857 2.00000
2 -24.1750 2.00000
3 -23.9283 2.00000
4 -23.7286 2.00000
5 -23.6325 2.00000
6 -23.4880 2.00000
7 -23.4332 2.00000
8 -23.3828 2.00000
9 -23.3551 2.00000
10 -23.2678 2.00000
11 -23.2535 2.00000
12 -23.1094 2.00000
13 -23.0414 2.00000
14 -23.0047 2.00000
15 -22.8657 2.00000
16 -22.7947 2.00000
17 -22.7250 2.00000
18 -22.4084 2.00000
19 -22.3563 2.00000
20 -22.1673 2.00000
21 -22.1350 2.00000
22 -21.8747 2.00000
23 -21.7419 2.00000
24 -21.6991 2.00000
25 -21.6335 2.00000
26 -21.4278 2.00000
27 -21.3459 2.00000
28 -21.3011 2.00000
29 -21.2294 2.00000
30 -21.1880 2.00000
31 -21.0883 2.00000
32 -20.9812 2.00000
33 -20.7782 2.00000
34 -20.7282 2.00000
35 -20.6602 2.00000
36 -20.5971 2.00000
37 -20.3568 2.00000
38 -18.0070 2.00000
39 -15.1359 2.00000
40 -14.4645 2.00000
41 -13.2380 2.00000
42 -13.1419 2.00000
43 -12.8631 2.00000
44 -12.7887 2.00000
45 -12.6695 2.00000
46 -12.5966 2.00000
47 -12.5632 2.00000
48 -12.4941 2.00000
49 -12.4480 2.00000
50 -12.3431 2.00000
51 -12.3026 2.00000
52 -12.2343 2.00000
53 -12.1281 2.00000
54 -12.0079 2.00000
55 -11.9263 2.00000
56 -11.8556 2.00000
57 -11.7727 2.00000
58 -11.7088 2.00000
59 -11.6674 2.00000
60 -11.5587 2.00000
61 -11.5096 2.00000
62 -11.4891 2.00000
63 -11.4122 2.00000
64 -11.3466 2.00000
65 -11.2894 2.00000
66 -11.2605 2.00000
67 -11.1509 2.00000
68 -11.0805 2.00000
69 -11.0518 2.00000
70 -11.0260 2.00000
71 -10.9824 2.00000
72 -10.9432 2.00000
73 -10.7895 2.00000
74 -10.7129 2.00000
75 -10.6077 2.00000
76 -10.4948 2.00000
77 -10.4731 2.00000
78 -10.4162 2.00000
79 -10.3502 2.00000
80 -10.3288 2.00000
81 -10.2523 2.00000
82 -10.2164 2.00000
83 -10.1849 2.00000
84 -10.0865 2.00000
85 -10.0502 2.00000
86 -9.9882 2.00000
87 -9.9512 2.00000
88 -9.9197 2.00000
89 -9.8462 2.00000
90 -9.8250 2.00000
91 -9.7793 2.00000
92 -9.7499 2.00000
93 -9.7382 2.00000
94 -9.6721 2.00000
95 -9.6448 2.00000
96 -9.5728 2.00000
97 -9.5474 2.00000
98 -9.5287 2.00000
99 -9.5085 2.00000
100 -9.4816 2.00000
101 -9.4322 2.00000
102 -9.4121 2.00000
103 -9.3909 2.00000
104 -9.3689 2.00000
105 -9.3346 2.00000
106 -9.2811 2.00000
107 -9.2455 2.00000
108 -9.1998 2.00000
109 -9.1454 2.00000
110 -9.1108 2.00000
111 -9.0823 2.00000
112 -9.0529 2.00000
113 -8.9995 2.00000
114 -8.9469 2.00000
115 -8.9052 2.00000
116 -8.8821 2.00000
117 -8.8526 2.00000
118 -8.8125 2.00000
119 -8.8097 2.00000
120 -8.7223 2.00000
121 -8.6817 2.00000
122 -8.6232 2.00000
123 -8.5861 2.00000
124 -8.5650 2.00000
125 -8.5358 2.00000
126 -8.4333 2.00000
127 -8.4199 2.00000
128 -8.3842 2.00000
129 -8.3611 2.00000
130 -8.2991 2.00000
131 -8.2295 2.00000
132 -8.1556 2.00000
133 -8.1183 2.00000
134 -8.0508 2.00000
135 -8.0352 2.00000
136 -8.0168 2.00000
137 -7.9561 2.00000
138 -7.9299 2.00000
139 -7.8800 2.00000
140 -7.8512 2.00000
141 -7.8231 2.00000
142 -7.8014 2.00000
143 -7.7615 2.00000
144 -7.7074 2.00000
145 -7.6872 2.00000
146 -7.6272 2.00000
147 -7.5800 2.00000
148 -7.5258 2.00000
149 -7.5015 2.00000
150 -7.4840 2.00000
151 -7.4582 2.00000
152 -7.4288 2.00000
153 -7.3895 2.00000
154 -7.3680 2.00000
155 -7.2876 2.00000
156 -7.2378 2.00000
157 -7.1936 2.00000
158 -7.1734 2.00000
159 -7.1370 2.00000
160 -7.1147 2.00000
161 -7.0898 2.00000
162 -7.0354 2.00000
163 -6.9883 2.00000
164 -6.9662 2.00000
165 -6.9406 2.00000
166 -6.9212 2.00000
167 -6.8805 2.00000
168 -6.8742 2.00000
169 -6.8606 2.00000
170 -6.8474 2.00000
171 -6.8467 2.00000
172 -6.8173 2.00000
173 -6.7823 2.00000
174 -6.7570 2.00000
175 -6.7024 2.00000
176 -6.6793 2.00000
177 -6.6410 2.00000
178 -6.6312 2.00000
179 -6.6148 2.00000
180 -6.5758 2.00000
181 -6.5399 2.00000
182 -6.4776 2.00000
183 -6.4539 2.00000
184 -6.4073 2.00000
185 -6.3741 2.00000
186 -6.3706 2.00000
187 -6.3446 2.00000
188 -6.3224 2.00000
189 -6.2958 2.00000
190 -6.2767 2.00000
191 -6.2263 2.00000
192 -6.1607 2.00000
193 -6.1443 2.00000
194 -6.1097 2.00000
195 -6.0682 2.00000
196 -6.0209 2.00000
197 -5.9946 2.00000
198 -5.9797 2.00000
199 -5.9632 2.00000
200 -5.8933 2.00000
201 -5.8618 2.00000
202 -5.8414 2.00000
203 -5.8002 2.00000
204 -5.7633 2.00000
205 -5.7231 2.00000
206 -5.7003 2.00000
207 -5.6530 2.00000
208 -5.6272 2.00000
209 -5.5963 2.00000
210 -5.5503 2.00000
211 -5.4975 2.00000
212 -5.3465 2.00000
213 -5.2759 2.00000
214 -5.2194 2.00000
215 -5.1526 2.00000
216 -5.1335 2.00000
217 -5.0696 2.00000
218 -5.0597 2.00000
219 -5.0286 2.00000
220 -5.0051 2.00000
221 -4.9354 2.00000
222 -4.8989 2.00000
223 -4.8676 2.00000
224 -4.8229 2.00000
225 -4.7914 2.00000
226 -4.7587 2.00000
227 -4.7123 2.00000
228 -4.7081 2.00000
229 -4.6869 2.00000
230 -4.6419 2.00000
231 -4.6211 2.00000
232 -4.5570 2.00000
233 -4.5293 2.00000
234 -4.5243 2.00000
235 -4.4583 2.00000
236 -4.4280 2.00000
237 -4.4114 2.00000
238 -4.3603 2.00000
239 -4.3423 2.00000
240 -4.3205 2.00000
241 -4.2808 2.00000
242 -4.2511 2.00000
243 -4.2321 2.00000
244 -4.2053 2.00000
245 -4.1553 2.00000
246 -4.1263 2.00000
247 -4.1096 2.00000
248 -4.0858 2.00000
249 -4.0584 2.00000
250 -4.0113 2.00000
251 -3.9399 2.00000
252 -3.8561 2.00000
253 -3.8275 2.00000
254 -3.7059 2.00000
255 -3.6685 2.00000
256 -3.5422 2.00000
257 -3.4902 2.00000
258 -3.4735 2.00000
259 -3.4197 2.00000
260 -3.2911 2.00000
261 -3.2340 2.00000
262 -3.1460 2.00000
263 -3.0991 2.00000
264 -3.0596 2.00000
265 -3.0300 2.00000
266 -2.9967 2.00000
267 -2.8905 2.00000
268 -2.8532 2.00000
269 -2.8358 2.00000
270 -2.8241 2.00000
271 -2.7515 2.00003
272 -2.7411 2.00004
273 -2.6948 2.00015
274 -2.6494 2.00050
275 -2.6380 2.00067
276 -2.5914 2.00206
277 -2.5661 2.00358
278 -2.5514 2.00485
279 -2.5061 2.01142
280 -2.4702 2.02048
281 -2.4565 2.02503
282 -2.4400 2.03126
283 -2.4088 2.04488
284 -2.3814 2.05738
285 -2.3342 2.07084
286 -2.3066 2.06551
287 -2.2954 2.05861
288 -2.2282 1.92708
289 -2.1478 1.49573
290 -2.1240 1.31476
291 -1.9201 0.00544
292 -1.8286 -0.06980
293 -1.7653 -0.04575
294 -1.7085 -0.02256
295 -1.6624 -0.01071
296 -1.6088 -0.00379
297 -1.5853 -0.00228
298 -1.5358 -0.00070
299 -1.5101 -0.00036
300 -1.4833 -0.00017
301 -1.4481 -0.00006
302 -1.3934 -0.00001
303 -1.3216 -0.00000
304 -1.2717 -0.00000
305 -1.2268 -0.00000
306 -1.1571 -0.00000
307 -1.1196 -0.00000
308 -1.0841 -0.00000
309 -1.0045 -0.00000
310 -0.9681 -0.00000
311 -0.8633 -0.00000
312 -0.7921 -0.00000
313 -0.7434 -0.00000
314 -0.7116 -0.00000
315 -0.6355 -0.00000
316 -0.5123 -0.00000
317 -0.4364 -0.00000
318 -0.3712 -0.00000
319 -0.3414 -0.00000
320 -0.2636 -0.00000
321 -0.2556 -0.00000
322 -0.2248 -0.00000
323 -0.1768 -0.00000
324 -0.0901 -0.00000
325 -0.0536 -0.00000
326 -0.0019 -0.00000
327 0.0199 -0.00000
328 0.0904 -0.00000
329 0.1438 -0.00000
330 0.1674 -0.00000
331 0.2091 -0.00000
332 0.2379 -0.00000
333 0.2591 -0.00000
334 0.2948 -0.00000
335 0.3129 -0.00000
336 0.3571 -0.00000
337 0.3892 -0.00000
338 0.4312 -0.00000
339 0.4839 -0.00000
340 0.5385 -0.00000
341 0.5762 -0.00000
342 0.6057 -0.00000
343 0.6284 -0.00000
344 0.6688 -0.00000
345 0.6907 -0.00000
346 0.7299 -0.00000
347 0.7580 -0.00000
348 0.7916 -0.00000
349 0.8110 -0.00000
350 0.8447 -0.00000
351 0.9113 -0.00000
352 0.9406 -0.00000
353 0.9568 -0.00000
354 1.0171 -0.00000
355 1.0368 -0.00000
356 1.0615 -0.00000
357 1.1195 -0.00000
358 1.1684 -0.00000
359 1.1837 -0.00000
360 1.2448 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2844 2.00000
2 -24.1765 2.00000
3 -23.9267 2.00000
4 -23.7276 2.00000
5 -23.6331 2.00000
6 -23.5006 2.00000
7 -23.4263 2.00000
8 -23.3904 2.00000
9 -23.3546 2.00000
10 -23.2773 2.00000
11 -23.2292 2.00000
12 -23.1076 2.00000
13 -23.0448 2.00000
14 -23.0013 2.00000
15 -22.8572 2.00000
16 -22.8067 2.00000
17 -22.7260 2.00000
18 -22.4079 2.00000
19 -22.3582 2.00000
20 -22.1673 2.00000
21 -22.1348 2.00000
22 -21.8752 2.00000
23 -21.7418 2.00000
24 -21.6982 2.00000
25 -21.6330 2.00000
26 -21.4280 2.00000
27 -21.3365 2.00000
28 -21.3118 2.00000
29 -21.2301 2.00000
30 -21.1884 2.00000
31 -21.0879 2.00000
32 -20.9823 2.00000
33 -20.7741 2.00000
34 -20.7246 2.00000
35 -20.6619 2.00000
36 -20.5996 2.00000
37 -20.3568 2.00000
38 -18.0070 2.00000
39 -15.1359 2.00000
40 -14.4645 2.00000
41 -13.1512 2.00000
42 -13.0931 2.00000
43 -12.9511 2.00000
44 -12.8075 2.00000
45 -12.7638 2.00000
46 -12.7222 2.00000
47 -12.6467 2.00000
48 -12.6015 2.00000
49 -12.4117 2.00000
50 -12.2883 2.00000
51 -12.1608 2.00000
52 -12.0860 2.00000
53 -11.9996 2.00000
54 -11.9599 2.00000
55 -11.8981 2.00000
56 -11.8254 2.00000
57 -11.7704 2.00000
58 -11.6771 2.00000
59 -11.6091 2.00000
60 -11.5636 2.00000
61 -11.5321 2.00000
62 -11.5065 2.00000
63 -11.4803 2.00000
64 -11.4170 2.00000
65 -11.3393 2.00000
66 -11.2905 2.00000
67 -11.2303 2.00000
68 -11.1849 2.00000
69 -11.0253 2.00000
70 -10.9799 2.00000
71 -10.9565 2.00000
72 -10.8738 2.00000
73 -10.7915 2.00000
74 -10.7386 2.00000
75 -10.6150 2.00000
76 -10.5380 2.00000
77 -10.4837 2.00000
78 -10.4023 2.00000
79 -10.3402 2.00000
80 -10.2767 2.00000
81 -10.2481 2.00000
82 -10.1813 2.00000
83 -10.1373 2.00000
84 -10.0962 2.00000
85 -10.0654 2.00000
86 -10.0267 2.00000
87 -9.9993 2.00000
88 -9.9276 2.00000
89 -9.8994 2.00000
90 -9.8744 2.00000
91 -9.7760 2.00000
92 -9.7673 2.00000
93 -9.7170 2.00000
94 -9.6694 2.00000
95 -9.6484 2.00000
96 -9.6247 2.00000
97 -9.5743 2.00000
98 -9.5560 2.00000
99 -9.5297 2.00000
100 -9.4997 2.00000
101 -9.4658 2.00000
102 -9.4193 2.00000
103 -9.3929 2.00000
104 -9.3431 2.00000
105 -9.2977 2.00000
106 -9.2578 2.00000
107 -9.2393 2.00000
108 -9.2047 2.00000
109 -9.1930 2.00000
110 -9.1508 2.00000
111 -9.1029 2.00000
112 -9.0548 2.00000
113 -9.0278 2.00000
114 -8.9653 2.00000
115 -8.9415 2.00000
116 -8.8954 2.00000
117 -8.8667 2.00000
118 -8.8156 2.00000
119 -8.7790 2.00000
120 -8.7324 2.00000
121 -8.6735 2.00000
122 -8.5882 2.00000
123 -8.5621 2.00000
124 -8.5054 2.00000
125 -8.4694 2.00000
126 -8.4379 2.00000
127 -8.3564 2.00000
128 -8.3178 2.00000
129 -8.2860 2.00000
130 -8.2114 2.00000
131 -8.1724 2.00000
132 -8.1272 2.00000
133 -8.0876 2.00000
134 -8.0422 2.00000
135 -8.0166 2.00000
136 -7.9643 2.00000
137 -7.9351 2.00000
138 -7.9192 2.00000
139 -7.8479 2.00000
140 -7.8142 2.00000
141 -7.7843 2.00000
142 -7.7401 2.00000
143 -7.7042 2.00000
144 -7.6834 2.00000
145 -7.6341 2.00000
146 -7.6024 2.00000
147 -7.5782 2.00000
148 -7.5542 2.00000
149 -7.5135 2.00000
150 -7.4807 2.00000
151 -7.4331 2.00000
152 -7.4154 2.00000
153 -7.3746 2.00000
154 -7.3598 2.00000
155 -7.2766 2.00000
156 -7.2579 2.00000
157 -7.2428 2.00000
158 -7.2004 2.00000
159 -7.1610 2.00000
160 -7.1281 2.00000
161 -7.0691 2.00000
162 -7.0468 2.00000
163 -7.0165 2.00000
164 -6.9881 2.00000
165 -6.9788 2.00000
166 -6.9327 2.00000
167 -6.9212 2.00000
168 -6.8805 2.00000
169 -6.8712 2.00000
170 -6.8615 2.00000
171 -6.8606 2.00000
172 -6.8473 2.00000
173 -6.8159 2.00000
174 -6.7999 2.00000
175 -6.7637 2.00000
176 -6.7070 2.00000
177 -6.6768 2.00000
178 -6.6620 2.00000
179 -6.6395 2.00000
180 -6.5997 2.00000
181 -6.5398 2.00000
182 -6.5322 2.00000
183 -6.4980 2.00000
184 -6.4753 2.00000
185 -6.4343 2.00000
186 -6.4081 2.00000
187 -6.3800 2.00000
188 -6.3541 2.00000
189 -6.3181 2.00000
190 -6.2988 2.00000
191 -6.2533 2.00000
192 -6.2300 2.00000
193 -6.1958 2.00000
194 -6.1675 2.00000
195 -6.1242 2.00000
196 -6.0642 2.00000
197 -5.9928 2.00000
198 -5.9575 2.00000
199 -5.8981 2.00000
200 -5.8847 2.00000
201 -5.8566 2.00000
202 -5.8220 2.00000
203 -5.7660 2.00000
204 -5.7303 2.00000
205 -5.7185 2.00000
206 -5.6702 2.00000
207 -5.5996 2.00000
208 -5.5615 2.00000
209 -5.5002 2.00000
210 -5.3469 2.00000
211 -5.3167 2.00000
212 -5.2895 2.00000
213 -5.2628 2.00000
214 -5.1968 2.00000
215 -5.1778 2.00000
216 -5.1505 2.00000
217 -5.1080 2.00000
218 -5.0650 2.00000
219 -5.0386 2.00000
220 -4.9996 2.00000
221 -4.9809 2.00000
222 -4.9304 2.00000
223 -4.9148 2.00000
224 -4.8800 2.00000
225 -4.8637 2.00000
226 -4.8318 2.00000
227 -4.7963 2.00000
228 -4.7776 2.00000
229 -4.7543 2.00000
230 -4.7169 2.00000
231 -4.6823 2.00000
232 -4.6309 2.00000
233 -4.5726 2.00000
234 -4.5555 2.00000
235 -4.4996 2.00000
236 -4.4687 2.00000
237 -4.4515 2.00000
238 -4.4097 2.00000
239 -4.3571 2.00000
240 -4.3487 2.00000
241 -4.2533 2.00000
242 -4.2309 2.00000
243 -4.1807 2.00000
244 -4.1599 2.00000
245 -4.1116 2.00000
246 -4.0997 2.00000
247 -4.0325 2.00000
248 -4.0026 2.00000
249 -3.9418 2.00000
250 -3.8962 2.00000
251 -3.8292 2.00000
252 -3.7636 2.00000
253 -3.7071 2.00000
254 -3.5924 2.00000
255 -3.5674 2.00000
256 -3.4881 2.00000
257 -3.4650 2.00000
258 -3.4127 2.00000
259 -3.3651 2.00000
260 -3.3214 2.00000
261 -3.3070 2.00000
262 -3.1692 2.00000
263 -3.1413 2.00000
264 -3.0954 2.00000
265 -3.0615 2.00000
266 -2.9905 2.00000
267 -2.9667 2.00000
268 -2.9256 2.00000
269 -2.8638 2.00000
270 -2.8321 2.00000
271 -2.7524 2.00003
272 -2.7340 2.00005
273 -2.6960 2.00014
274 -2.6651 2.00033
275 -2.6441 2.00058
276 -2.5971 2.00180
277 -2.5898 2.00213
278 -2.5433 2.00571
279 -2.5154 2.00968
280 -2.4752 2.01899
281 -2.4567 2.02495
282 -2.3980 2.04988
283 -2.3800 2.05797
284 -2.3230 2.07039
285 -2.2914 2.05530
286 -2.2297 1.93201
287 -2.1738 1.66918
288 -2.1283 1.34819
289 -2.0989 1.10764
290 -2.0682 0.84956
291 -2.0226 0.49148
292 -1.9840 0.24844
293 -1.9335 0.04005
294 -1.8407 -0.07091
295 -1.7155 -0.02495
296 -1.6456 -0.00788
297 -1.6142 -0.00424
298 -1.5493 -0.00098
299 -1.5226 -0.00050
300 -1.4941 -0.00023
301 -1.4716 -0.00012
302 -1.4027 -0.00002
303 -1.3645 -0.00000
304 -1.2907 -0.00000
305 -1.2391 -0.00000
306 -1.1800 -0.00000
307 -1.1542 -0.00000
308 -1.0784 -0.00000
309 -0.9695 -0.00000
310 -0.9412 -0.00000
311 -0.8963 -0.00000
312 -0.8129 -0.00000
313 -0.7411 -0.00000
314 -0.6714 -0.00000
315 -0.5173 -0.00000
316 -0.4753 -0.00000
317 -0.4121 -0.00000
318 -0.3128 -0.00000
319 -0.2964 -0.00000
320 -0.2561 -0.00000
321 -0.1851 -0.00000
322 -0.1119 -0.00000
323 -0.0997 -0.00000
324 -0.0586 -0.00000
325 -0.0327 -0.00000
326 0.0310 -0.00000
327 0.0654 -0.00000
328 0.0828 -0.00000
329 0.1403 -0.00000
330 0.1746 -0.00000
331 0.2306 -0.00000
332 0.2541 -0.00000
333 0.3170 -0.00000
334 0.3526 -0.00000
335 0.3850 -0.00000
336 0.4167 -0.00000
337 0.4541 -0.00000
338 0.4782 -0.00000
339 0.4975 -0.00000
340 0.5195 -0.00000
341 0.5632 -0.00000
342 0.5792 -0.00000
343 0.6022 -0.00000
344 0.6193 -0.00000
345 0.6759 -0.00000
346 0.7103 -0.00000
347 0.7241 -0.00000
348 0.7657 -0.00000
349 0.8266 -0.00000
350 0.8299 -0.00000
351 0.8787 -0.00000
352 0.9055 -0.00000
353 0.9414 -0.00000
354 0.9928 -0.00000
355 1.0089 -0.00000
356 1.0458 -0.00000
357 1.1071 -0.00000
358 1.1274 -0.00000
359 1.1665 -0.00000
360 1.1976 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2845 2.00000
2 -24.1765 2.00000
3 -23.9267 2.00000
4 -23.7275 2.00000
5 -23.6334 2.00000
6 -23.5000 2.00000
7 -23.4274 2.00000
8 -23.3928 2.00000
9 -23.3485 2.00000
10 -23.2817 2.00000
11 -23.2281 2.00000
12 -23.1076 2.00000
13 -23.0445 2.00000
14 -23.0014 2.00000
15 -22.8571 2.00000
16 -22.8071 2.00000
17 -22.7258 2.00000
18 -22.4079 2.00000
19 -22.3582 2.00000
20 -22.1673 2.00000
21 -22.1348 2.00000
22 -21.8753 2.00000
23 -21.7418 2.00000
24 -21.6981 2.00000
25 -21.6330 2.00000
26 -21.4280 2.00000
27 -21.3367 2.00000
28 -21.3116 2.00000
29 -21.2302 2.00000
30 -21.1884 2.00000
31 -21.0880 2.00000
32 -20.9823 2.00000
33 -20.7741 2.00000
34 -20.7246 2.00000
35 -20.6618 2.00000
36 -20.5996 2.00000
37 -20.3568 2.00000
38 -18.0070 2.00000
39 -15.1359 2.00000
40 -14.4644 2.00000
41 -13.1777 2.00000
42 -13.0352 2.00000
43 -12.9146 2.00000
44 -12.8638 2.00000
45 -12.8396 2.00000
46 -12.7637 2.00000
47 -12.6120 2.00000
48 -12.4348 2.00000
49 -12.4142 2.00000
50 -12.3436 2.00000
51 -12.2006 2.00000
52 -12.1279 2.00000
53 -11.9882 2.00000
54 -11.9488 2.00000
55 -11.8959 2.00000
56 -11.8173 2.00000
57 -11.7636 2.00000
58 -11.6799 2.00000
59 -11.6356 2.00000
60 -11.5771 2.00000
61 -11.5283 2.00000
62 -11.5114 2.00000
63 -11.4169 2.00000
64 -11.3758 2.00000
65 -11.3366 2.00000
66 -11.3079 2.00000
67 -11.2269 2.00000
68 -11.2035 2.00000
69 -11.0799 2.00000
70 -11.0362 2.00000
71 -10.9505 2.00000
72 -10.8402 2.00000
73 -10.7281 2.00000
74 -10.6361 2.00000
75 -10.6057 2.00000
76 -10.5889 2.00000
77 -10.5110 2.00000
78 -10.4225 2.00000
79 -10.3657 2.00000
80 -10.3294 2.00000
81 -10.2562 2.00000
82 -10.2007 2.00000
83 -10.1366 2.00000
84 -10.0957 2.00000
85 -10.0765 2.00000
86 -10.0069 2.00000
87 -9.9706 2.00000
88 -9.9291 2.00000
89 -9.9056 2.00000
90 -9.8525 2.00000
91 -9.7926 2.00000
92 -9.7245 2.00000
93 -9.7144 2.00000
94 -9.6679 2.00000
95 -9.6346 2.00000
96 -9.6146 2.00000
97 -9.5706 2.00000
98 -9.5575 2.00000
99 -9.5214 2.00000
100 -9.5093 2.00000
101 -9.4670 2.00000
102 -9.4319 2.00000
103 -9.3975 2.00000
104 -9.3386 2.00000
105 -9.3061 2.00000
106 -9.2691 2.00000
107 -9.2389 2.00000
108 -9.2077 2.00000
109 -9.1757 2.00000
110 -9.1443 2.00000
111 -9.0901 2.00000
112 -9.0582 2.00000
113 -9.0241 2.00000
114 -8.9673 2.00000
115 -8.9577 2.00000
116 -8.9073 2.00000
117 -8.8764 2.00000
118 -8.8242 2.00000
119 -8.7756 2.00000
120 -8.7479 2.00000
121 -8.6762 2.00000
122 -8.6119 2.00000
123 -8.5566 2.00000
124 -8.5064 2.00000
125 -8.4280 2.00000
126 -8.3942 2.00000
127 -8.3707 2.00000
128 -8.3003 2.00000
129 -8.2719 2.00000
130 -8.2235 2.00000
131 -8.1980 2.00000
132 -8.1587 2.00000
133 -8.0938 2.00000
134 -8.0397 2.00000
135 -7.9898 2.00000
136 -7.9836 2.00000
137 -7.9515 2.00000
138 -7.9089 2.00000
139 -7.8547 2.00000
140 -7.8145 2.00000
141 -7.7632 2.00000
142 -7.7377 2.00000
143 -7.7189 2.00000
144 -7.6814 2.00000
145 -7.6442 2.00000
146 -7.6169 2.00000
147 -7.5705 2.00000
148 -7.5412 2.00000
149 -7.4987 2.00000
150 -7.4542 2.00000
151 -7.4266 2.00000
152 -7.4075 2.00000
153 -7.3904 2.00000
154 -7.3521 2.00000
155 -7.2952 2.00000
156 -7.2677 2.00000
157 -7.2342 2.00000
158 -7.2046 2.00000
159 -7.1670 2.00000
160 -7.1274 2.00000
161 -7.0856 2.00000
162 -7.0413 2.00000
163 -7.0185 2.00000
164 -6.9903 2.00000
165 -6.9500 2.00000
166 -6.9283 2.00000
167 -6.9210 2.00000
168 -6.8915 2.00000
169 -6.8805 2.00000
170 -6.8637 2.00000
171 -6.8606 2.00000
172 -6.8473 2.00000
173 -6.8286 2.00000
174 -6.7991 2.00000
175 -6.7449 2.00000
176 -6.7224 2.00000
177 -6.6912 2.00000
178 -6.6386 2.00000
179 -6.6207 2.00000
180 -6.6032 2.00000
181 -6.5512 2.00000
182 -6.5382 2.00000
183 -6.5068 2.00000
184 -6.4723 2.00000
185 -6.4327 2.00000
186 -6.4118 2.00000
187 -6.3748 2.00000
188 -6.3545 2.00000
189 -6.3328 2.00000
190 -6.3040 2.00000
191 -6.2578 2.00000
192 -6.2218 2.00000
193 -6.1931 2.00000
194 -6.1617 2.00000
195 -6.0939 2.00000
196 -6.0281 2.00000
197 -5.9948 2.00000
198 -5.9591 2.00000
199 -5.9214 2.00000
200 -5.9083 2.00000
201 -5.8681 2.00000
202 -5.8185 2.00000
203 -5.7806 2.00000
204 -5.7567 2.00000
205 -5.6935 2.00000
206 -5.6459 2.00000
207 -5.6241 2.00000
208 -5.5748 2.00000
209 -5.4900 2.00000
210 -5.3537 2.00000
211 -5.3180 2.00000
212 -5.2808 2.00000
213 -5.2348 2.00000
214 -5.1941 2.00000
215 -5.1687 2.00000
216 -5.1356 2.00000
217 -5.1004 2.00000
218 -5.0473 2.00000
219 -5.0192 2.00000
220 -5.0108 2.00000
221 -4.9927 2.00000
222 -4.9422 2.00000
223 -4.9190 2.00000
224 -4.8847 2.00000
225 -4.8550 2.00000
226 -4.8177 2.00000
227 -4.8078 2.00000
228 -4.7861 2.00000
229 -4.7321 2.00000
230 -4.7052 2.00000
231 -4.6574 2.00000
232 -4.6144 2.00000
233 -4.5888 2.00000
234 -4.5552 2.00000
235 -4.5360 2.00000
236 -4.5026 2.00000
237 -4.4705 2.00000
238 -4.4271 2.00000
239 -4.3954 2.00000
240 -4.3692 2.00000
241 -4.3202 2.00000
242 -4.2702 2.00000
243 -4.2043 2.00000
244 -4.1461 2.00000
245 -4.0936 2.00000
246 -4.0521 2.00000
247 -3.9991 2.00000
248 -3.9448 2.00000
249 -3.9083 2.00000
250 -3.8501 2.00000
251 -3.8238 2.00000
252 -3.7544 2.00000
253 -3.7090 2.00000
254 -3.6337 2.00000
255 -3.5416 2.00000
256 -3.4986 2.00000
257 -3.4837 2.00000
258 -3.4125 2.00000
259 -3.3877 2.00000
260 -3.3383 2.00000
261 -3.2345 2.00000
262 -3.1576 2.00000
263 -3.1474 2.00000
264 -3.1069 2.00000
265 -3.0634 2.00000
266 -3.0128 2.00000
267 -2.9810 2.00000
268 -2.9268 2.00000
269 -2.8690 2.00000
270 -2.8061 2.00000
271 -2.7728 2.00001
272 -2.7464 2.00003
273 -2.7047 2.00011
274 -2.6638 2.00034
275 -2.6462 2.00055
276 -2.6244 2.00094
277 -2.5912 2.00207
278 -2.5623 2.00388
279 -2.5179 2.00925
280 -2.4855 2.01613
281 -2.4170 2.04115
282 -2.3628 2.06470
283 -2.3356 2.07076
284 -2.3127 2.06798
285 -2.2894 2.05354
286 -2.2625 2.01625
287 -2.2209 1.90099
288 -2.1250 1.32231
289 -2.1081 1.18483
290 -2.0612 0.79090
291 -2.0084 0.39444
292 -1.9105 -0.01489
293 -1.8594 -0.06803
294 -1.8226 -0.06857
295 -1.7726 -0.04915
296 -1.6813 -0.01479
297 -1.6505 -0.00863
298 -1.5940 -0.00276
299 -1.5563 -0.00116
300 -1.5209 -0.00048
301 -1.4832 -0.00017
302 -1.4268 -0.00003
303 -1.3753 -0.00001
304 -1.3478 -0.00000
305 -1.2539 -0.00000
306 -1.1624 -0.00000
307 -1.0724 -0.00000
308 -1.0499 -0.00000
309 -0.9761 -0.00000
310 -0.9183 -0.00000
311 -0.8404 -0.00000
312 -0.7142 -0.00000
313 -0.6768 -0.00000
314 -0.6409 -0.00000
315 -0.5553 -0.00000
316 -0.5188 -0.00000
317 -0.4617 -0.00000
318 -0.3727 -0.00000
319 -0.3266 -0.00000
320 -0.2040 -0.00000
321 -0.1758 -0.00000
322 -0.1500 -0.00000
323 -0.0982 -0.00000
324 -0.0569 -0.00000
325 0.0100 -0.00000
326 0.0284 -0.00000
327 0.0392 -0.00000
328 0.0890 -0.00000
329 0.1326 -0.00000
330 0.1904 -0.00000
331 0.2165 -0.00000
332 0.2553 -0.00000
333 0.2783 -0.00000
334 0.3261 -0.00000
335 0.3548 -0.00000
336 0.3862 -0.00000
337 0.4007 -0.00000
338 0.4498 -0.00000
339 0.4948 -0.00000
340 0.5258 -0.00000
341 0.5700 -0.00000
342 0.6205 -0.00000
343 0.6342 -0.00000
344 0.6580 -0.00000
345 0.6762 -0.00000
346 0.7380 -0.00000
347 0.7616 -0.00000
348 0.7908 -0.00000
349 0.8459 -0.00000
350 0.8535 -0.00000
351 0.9059 -0.00000
352 0.9270 -0.00000
353 0.9559 -0.00000
354 1.0010 -0.00000
355 1.0234 -0.00000
356 1.0363 -0.00000
357 1.0865 -0.00000
358 1.1212 -0.00000
359 1.1483 -0.00000
360 1.1889 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.483 27.189 0.003 0.019 0.000 0.006 0.036 0.001
27.189 37.948 0.004 0.027 0.001 0.008 0.050 0.001
0.003 0.004 4.330 -0.000 -0.002 8.077 -0.000 -0.003
0.019 0.027 -0.000 4.327 0.000 -0.000 8.072 0.000
0.000 0.001 -0.002 0.000 4.325 -0.003 0.000 8.067
0.006 0.008 8.077 -0.000 -0.003 15.077 -0.000 -0.006
0.036 0.050 -0.000 8.072 0.000 -0.000 15.068 0.001
0.001 0.001 -0.003 0.000 8.067 -0.006 0.001 15.059
total augmentation occupancy for first ion, spin component: 1
7.291 -3.431 -1.322 2.101 0.231 0.507 -0.819 -0.094
-3.431 1.935 0.857 -1.612 -0.132 -0.298 0.560 0.054
-1.322 0.857 3.000 -0.748 -0.568 -0.857 0.250 0.285
2.101 -1.612 -0.748 4.142 -0.028 0.243 -1.226 0.026
0.231 -0.132 -0.568 -0.028 3.381 0.288 0.028 -0.864
0.507 -0.298 -0.857 0.243 0.288 0.270 -0.087 -0.113
-0.819 0.560 0.250 -1.226 0.028 -0.087 0.387 -0.010
-0.094 0.054 0.285 0.026 -0.864 -0.113 -0.010 0.248
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185889.46981184225.90382************ -31.34424 67.24211 17.90016
Hartree190112.66225188945.83176************ -128.57332 65.62391 63.31564
E(xc) -2229.97483 -2228.05074 -2228.18901 -1.16368 -0.03859 -0.47071
Local ************************374097.81678 111.15017 -129.22673 -91.50968
n-local 1995.44711 1880.90352 1952.03932 38.88536 0.81048 1.50385
augment -162.43153 -149.77996 -174.33246 -5.73810 -0.28686 0.98559
Kinetic 7521.73813 7425.50574 7394.87965 19.85555 -0.65944 29.60667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.8085405 -9.0616497 -3.2570890 3.0717465 3.4648903 21.3315084
in kB 2.4105315 -1.8497961 -0.6648845 0.6270497 0.7073039 4.3544985
external PRESSURE = -0.0347164 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.375E+01 -.457E+02 0.189E+03 -.325E+01 0.435E+02 -.195E+03 -.106E+01 0.253E+01 0.536E+01 -.844E-04 0.182E-03 -.369E-03
-.443E+01 0.296E+02 0.186E+03 0.413E+01 -.264E+02 -.192E+03 0.271E+00 -.554E+01 0.619E+01 -.779E-04 -.574E-03 -.619E-03
0.495E+00 -.357E+01 0.410E+03 -.374E+00 0.361E+01 -.411E+03 -.824E-01 -.263E-01 0.145E+01 0.214E-04 -.146E-03 -.508E-04
0.236E+01 -.104E+01 0.413E+03 -.252E+01 0.132E+01 -.414E+03 0.111E+00 -.136E+00 0.121E+01 -.145E-04 -.971E-04 -.350E-04
0.590E+00 0.180E+01 0.300E+03 -.592E+00 -.181E+01 -.299E+03 0.228E+00 -.435E+00 -.111E+01 0.463E-04 -.478E-04 -.190E-03
0.759E+00 -.586E+01 0.165E+03 -.159E+01 0.610E+01 -.171E+03 0.468E-01 -.884E+00 0.527E+01 0.593E-06 -.112E-03 -.174E-03
0.122E+01 -.203E+01 0.519E+03 -.122E+01 0.210E+01 -.522E+03 0.282E-01 -.939E-01 0.251E+01 0.234E-04 -.119E-03 0.388E-04
-.256E+01 -.455E+02 0.196E+03 0.312E+01 0.459E+02 -.202E+03 -.999E+00 -.168E+01 0.700E+01 0.123E-03 0.299E-03 0.933E-04
-.761E+01 -.337E+01 0.426E+03 0.755E+01 0.334E+01 -.427E+03 0.144E+00 0.110E+00 0.144E+01 -.292E-04 -.843E-04 -.105E-03
0.212E+01 -.608E+01 0.416E+03 -.205E+01 0.591E+01 -.418E+03 -.120E+00 0.208E+00 0.113E+01 0.271E-04 -.107E-03 -.933E-04
-.387E+01 -.114E+02 0.290E+03 0.329E+01 0.111E+02 -.289E+03 0.666E+00 0.112E+00 -.391E-01 0.232E-05 -.112E-03 -.120E-03
0.832E+01 -.413E+01 0.171E+03 -.809E+01 0.301E+01 -.178E+03 -.538E+00 0.140E+01 0.700E+01 0.920E-04 -.817E-04 -.168E-03
-.193E+01 -.328E+01 0.525E+03 0.214E+01 0.298E+01 -.527E+03 -.142E+00 0.164E+00 0.223E+01 -.160E-04 -.741E-04 0.726E-04
-.323E+02 0.177E+02 0.242E+03 0.339E+02 -.188E+02 -.249E+03 -.305E+01 0.886E+00 0.556E+01 -.109E-03 0.787E-04 -.436E-03
-.261E+00 0.734E+01 0.427E+03 0.144E+00 -.725E+01 -.428E+03 -.352E-01 -.382E+00 0.782E+00 -.511E-04 0.170E-03 -.679E-04
-.646E+01 0.251E+01 0.419E+03 0.658E+01 -.261E+01 -.420E+03 -.106E+00 0.214E-01 0.139E+01 -.265E-04 0.134E-03 -.600E-04
-.204E+02 0.728E+00 0.305E+03 0.196E+02 -.104E+01 -.304E+03 0.891E+00 0.468E+00 -.206E+00 -.469E-04 -.488E-05 -.224E-03
-.382E+02 0.239E+01 0.222E+03 0.376E+02 -.476E+01 -.226E+03 0.416E+00 0.263E+01 0.357E+01 0.908E-04 0.455E-04 -.226E-03
-.311E+01 0.328E+01 0.528E+03 0.290E+01 -.358E+01 -.530E+03 0.151E+00 0.332E+00 0.243E+01 -.606E-04 0.163E-03 0.943E-04
0.927E+01 0.389E+02 0.198E+03 -.870E+01 -.385E+02 -.207E+03 -.627E+00 0.115E+01 0.111E+02 -.381E-04 0.180E-03 -.289E-03
0.227E+01 0.222E+01 0.413E+03 -.232E+01 -.232E+01 -.415E+03 -.601E-01 -.951E-01 0.135E+01 0.333E-04 0.548E-04 -.396E-04
-.193E+01 0.734E+01 0.415E+03 0.191E+01 -.710E+01 -.416E+03 0.101E+00 -.123E+00 0.945E+00 -.839E-04 0.112E-03 0.957E-05
-.195E+01 0.168E+02 0.314E+03 0.187E+01 -.168E+02 -.313E+03 0.232E+00 -.222E+00 -.182E+01 -.334E-04 0.161E-03 -.137E-03
0.289E+00 0.356E+01 0.521E+03 -.296E+00 -.332E+01 -.524E+03 0.511E-01 -.329E+00 0.247E+01 -.425E-04 0.865E-04 0.280E-04
-.348E+01 -.269E+01 0.413E+03 0.359E+01 0.248E+01 -.414E+03 -.640E-02 0.201E+00 0.132E+01 -.702E-04 -.876E-04 -.232E-04
-.557E+01 -.254E+01 0.294E+03 0.521E+01 0.231E+01 -.294E+03 0.176E+00 0.767E+00 -.626E-02 -.733E-04 0.389E-04 -.719E-04
0.153E+01 -.194E+00 0.408E+03 -.143E+01 0.758E-01 -.409E+03 -.166E+00 0.881E-01 0.102E+01 0.691E-04 -.838E-05 -.252E-04
-.864E+01 -.187E+02 0.178E+03 0.887E+01 0.165E+02 -.184E+03 -.102E+01 0.288E+01 0.527E+01 0.671E-04 -.368E-03 0.497E-03
-.112E+01 -.105E+01 0.518E+03 0.133E+01 0.655E+00 -.520E+03 -.176E+00 0.342E+00 0.226E+01 0.113E-04 -.703E-04 -.222E-04
0.348E+02 -.315E+02 0.177E+03 -.321E+02 0.315E+02 -.186E+03 -.342E+01 0.467E+00 0.777E+01 -.114E-03 -.185E-03 -.321E-03
-.137E+00 -.171E+01 0.521E+03 0.479E-01 0.182E+01 -.523E+03 0.518E-01 -.108E+00 0.265E+01 -.477E-04 -.104E-03 0.178E-04
0.460E+01 -.996E+01 0.423E+03 -.452E+01 0.985E+01 -.425E+03 -.556E-01 -.479E-03 0.135E+01 -.117E-04 -.157E-03 -.825E-04
0.104E+02 -.115E+02 0.295E+03 -.986E+01 0.117E+02 -.296E+03 -.492E+00 -.186E+00 0.697E+00 -.606E-05 -.135E-03 -.140E-03
-.455E+01 -.104E+02 0.417E+03 0.454E+01 0.102E+02 -.418E+03 -.689E-01 0.171E+00 0.103E+01 -.848E-05 -.183E-03 -.732E-04
-.952E+01 -.936E+01 0.297E+03 0.850E+01 0.901E+01 -.297E+03 0.974E+00 0.501E+00 -.866E+00 -.271E-04 -.154E-03 -.115E-03
-.105E+02 -.273E+02 0.212E+03 0.964E+01 0.259E+02 -.218E+03 0.612E+00 0.334E+00 0.659E+01 0.693E-04 -.376E-03 0.457E-04
-.261E+00 -.661E+01 0.526E+03 0.330E+00 0.620E+01 -.528E+03 -.477E-01 0.402E+00 0.262E+01 -.229E-04 -.163E-03 0.316E-04
0.956E+01 0.974E+01 0.231E+03 -.111E+02 -.822E+01 -.237E+03 0.168E+01 -.195E+01 0.627E+01 0.579E-04 -.210E-03 -.189E-03
0.305E+01 -.459E+01 0.524E+03 -.298E+01 0.459E+01 -.527E+03 -.117E+00 0.589E-01 0.255E+01 0.243E-04 -.124E-03 0.681E-04
0.505E+01 0.372E+01 0.418E+03 -.512E+01 -.368E+01 -.420E+03 -.824E-03 -.118E+00 0.127E+01 0.493E-04 0.645E-04 -.813E-04
0.147E+02 0.250E+01 0.308E+03 -.133E+02 -.173E+01 -.307E+03 -.142E+01 -.518E+00 -.728E+00 0.620E-04 -.376E-04 -.166E-03
0.385E+01 0.672E+00 0.433E+03 -.381E+01 -.243E+00 -.434E+03 -.376E-01 -.338E+00 0.117E+01 -.389E-05 -.257E-04 -.839E-04
0.487E+01 -.756E+01 0.326E+03 -.498E+01 0.755E+01 -.325E+03 0.387E+00 -.460E+00 -.183E+01 -.155E-05 -.125E-03 -.145E-03
0.121E+02 0.156E+02 0.200E+03 -.132E+02 -.128E+02 -.207E+03 0.807E-02 -.510E+01 0.422E+01 -.169E-03 0.141E-03 0.203E-03
0.356E+01 0.138E+01 0.529E+03 -.352E+01 -.138E+01 -.531E+03 -.107E-01 -.807E-01 0.234E+01 0.296E-04 0.191E-04 0.817E-04
0.111E+02 0.186E+02 0.201E+03 -.107E+02 -.156E+02 -.207E+03 -.415E+00 -.445E+01 0.634E+01 0.519E-04 0.178E-03 0.139E-04
-.393E+00 0.192E+01 0.523E+03 0.431E+00 -.190E+01 -.526E+03 -.858E-01 0.899E-01 0.259E+01 0.219E-04 0.910E-04 0.830E-04
-.270E+01 0.649E+01 0.413E+03 0.273E+01 -.657E+01 -.414E+03 -.166E-01 0.155E+00 0.148E+01 0.520E-04 0.188E-03 -.668E-05
-.779E+01 0.531E+01 0.300E+03 0.778E+01 -.530E+01 -.300E+03 -.153E+00 0.372E+00 0.329E+00 -.365E-05 0.147E-03 -.803E-04
0.521E+01 0.737E+01 0.416E+03 -.527E+01 -.729E+01 -.418E+03 -.931E-02 -.662E-01 0.127E+01 0.540E-04 0.179E-03 -.789E-04
0.777E+01 0.495E+01 0.301E+03 -.802E+01 -.504E+01 -.300E+03 0.414E+00 -.172E+00 -.275E+00 0.235E-04 0.133E-03 -.101E-03
-.522E+01 -.357E+01 0.170E+03 0.457E+01 0.263E+01 -.175E+03 0.376E+00 0.151E+01 0.456E+01 -.701E-04 0.171E-03 -.635E-04
0.710E+00 0.422E+01 0.520E+03 -.727E+00 -.430E+01 -.523E+03 0.579E-01 -.231E-01 0.253E+01 0.603E-04 0.171E-03 0.290E-04
0.131E+01 0.308E+02 0.167E+03 0.564E+00 -.297E+02 -.175E+03 -.117E+01 -.125E+01 0.869E+01 0.554E-04 0.111E-03 0.424E-04
-.202E+01 0.427E+01 0.521E+03 0.207E+01 -.438E+01 -.524E+03 -.104E+00 0.151E+00 0.262E+01 -.210E-04 0.144E-03 0.287E-04
-.388E+01 0.721E+01 0.287E+03 0.322E+01 -.760E+01 -.286E+03 0.697E+00 0.186E+00 -.527E+00 0.290E-04 0.117E-03 -.343E-04
0.146E+01 0.137E+01 0.518E+03 -.161E+01 -.111E+01 -.521E+03 0.112E+00 -.211E+00 0.250E+01 0.460E-04 0.293E-04 0.400E-05
0.895E+01 -.116E+01 0.294E+03 -.763E+01 0.193E+01 -.293E+03 -.130E+01 -.379E+00 -.286E+00 0.622E-04 -.114E-03 -.936E-04
-.162E+01 -.495E+01 0.520E+03 0.157E+01 0.487E+01 -.522E+03 -.219E-01 0.148E+00 0.254E+01 0.142E-04 -.167E-03 0.175E-04
-.838E+01 -.201E+02 0.314E+03 0.854E+01 0.201E+02 -.314E+03 -.526E+00 0.723E+00 -.557E+00 -.310E-04 -.119E-03 -.166E-03
-.194E+01 -.136E+01 0.531E+03 0.190E+01 0.174E+01 -.534E+03 0.632E-02 -.344E+00 0.285E+01 -.221E-04 -.500E-04 0.784E-04
0.874E+01 0.153E+02 0.330E+03 -.702E+01 -.151E+02 -.331E+03 -.153E+01 -.464E+00 0.418E+00 0.681E-05 0.782E-04 -.218E-03
0.239E+01 0.542E+01 0.527E+03 -.232E+01 -.499E+01 -.529E+03 -.788E-01 -.332E+00 0.222E+01 -.264E-05 0.165E-03 0.505E-04
0.126E+02 0.106E+02 0.294E+03 -.114E+02 -.101E+02 -.294E+03 -.120E+01 -.558E+00 -.650E-01 0.255E-04 0.160E-03 -.141E-03
-.268E+02 0.530E+02 -.397E+03 0.303E+02 -.719E+02 0.409E+03 -.298E+01 0.188E+02 -.119E+02 0.137E-03 -.552E-03 0.185E-05
0.330E+02 -.403E+02 -.383E+03 -.536E+02 0.468E+02 0.371E+03 0.220E+02 -.667E+01 0.139E+02 -.101E-03 -.437E-04 -.142E-03
-.616E+02 0.413E+02 -.347E+03 0.698E+02 -.500E+02 0.353E+03 -.837E+01 0.842E+01 -.677E+01 0.381E-04 0.128E-03 -.139E-03
0.398E+02 0.569E+02 -.237E+03 -.473E+02 -.539E+02 0.225E+03 0.766E+01 -.185E+01 0.109E+02 -.655E-04 0.186E-03 -.200E-03
-.633E+01 0.104E+02 -.434E+03 0.104E+02 -.563E+00 0.452E+03 -.492E+01 -.986E+01 -.176E+02 -.128E-03 0.174E-03 -.979E-04
-.454E+02 0.373E+02 -.380E+03 0.526E+02 -.561E+02 0.369E+03 -.648E+01 0.202E+02 0.129E+02 0.118E-03 0.585E-06 -.326E-03
0.248E+02 0.878E+01 -.395E+03 -.354E+02 -.930E+01 0.406E+03 0.106E+02 -.373E-01 -.116E+02 0.184E-03 -.144E-03 -.383E-03
-.389E+02 -.726E+02 -.291E+03 0.571E+02 0.880E+02 0.296E+03 -.180E+02 -.150E+02 -.580E+01 0.219E-03 0.231E-03 -.234E-03
-.208E+02 0.672E+02 -.139E+03 0.220E+02 -.846E+02 0.131E+03 -.898E+00 0.176E+02 0.694E+01 0.325E-04 0.175E-03 -.370E-03
-.178E+02 -.101E+03 -.366E+03 0.966E+01 0.110E+03 0.374E+03 0.898E+01 -.736E+01 -.797E+01 -.179E-03 0.218E-03 -.398E-03
-.253E+02 -.675E+02 -.333E+03 0.343E+02 0.788E+02 0.316E+03 -.934E+01 -.110E+02 0.177E+02 0.195E-03 -.564E-04 -.624E-03
0.107E+02 0.396E+02 -.240E+03 -.586E+01 -.421E+02 0.240E+03 -.544E+01 0.182E+01 -.130E+00 -.180E-03 -.319E-03 -.244E-03
0.379E+02 -.448E+02 -.214E+03 -.417E+02 0.436E+02 0.216E+03 0.392E+01 0.165E+01 -.177E+01 -.219E-04 -.290E-03 -.255E-03
-.271E+02 -.561E+02 -.304E+03 0.295E+02 0.587E+02 0.310E+03 -.147E+01 -.226E+01 -.588E+01 0.905E-04 -.236E-03 -.328E-03
-.412E+02 -.996E+02 -.384E+03 0.557E+02 0.110E+03 0.374E+03 -.151E+02 -.106E+02 0.115E+02 0.820E-04 0.502E-04 -.450E-03
-.366E+02 0.742E+02 -.155E+03 0.425E+02 -.946E+02 0.155E+03 -.544E+01 0.192E+02 0.359E+00 -.768E-04 0.667E-04 -.178E-03
0.525E+02 0.757E+01 -.407E+03 -.643E+02 -.146E+01 0.396E+03 0.115E+02 -.650E+01 0.117E+02 0.136E-03 0.818E-04 -.184E-03
-.113E+02 -.376E+02 -.291E+03 0.281E+02 0.466E+02 0.282E+03 -.173E+02 -.956E+01 0.787E+01 0.117E-03 -.451E-04 -.171E-03
-.585E+02 0.982E+02 -.316E+03 0.611E+02 -.114E+03 0.309E+03 -.366E+01 0.150E+02 0.567E+01 -.209E-05 0.260E-03 -.268E-03
0.572E+02 -.124E+02 -.178E+03 -.744E+02 0.197E+02 0.173E+03 0.163E+02 -.606E+01 0.438E+01 0.643E-04 0.962E-04 -.224E-03
-.586E+02 0.687E+02 -.252E+03 0.714E+02 -.753E+02 0.258E+03 -.129E+02 0.583E+01 -.535E+01 0.903E-04 0.168E-03 -.159E-03
0.635E+02 0.663E+02 -.787E+02 -.691E+02 -.764E+02 0.734E+02 0.582E+01 0.103E+02 0.550E+01 -.144E-03 0.134E-03 -.332E-03
-.217E+02 -.291E+02 -.148E+03 0.188E+02 0.191E+02 0.148E+03 0.304E+01 0.104E+02 -.367E+00 -.353E-03 -.900E-04 -.528E-03
-.160E+03 -.368E+02 -.250E+03 0.179E+03 0.512E+02 0.256E+03 -.190E+02 -.135E+02 -.534E+01 -.110E-03 -.178E-03 -.542E-03
-.933E+01 0.766E+02 -.331E+03 0.929E+01 -.909E+02 0.314E+03 0.997E+00 0.146E+02 0.189E+02 -.533E-04 0.389E-03 -.330E-03
0.958E+02 0.671E+01 -.378E+03 -.119E+03 -.234E+01 0.392E+03 0.231E+02 -.439E+01 -.143E+02 -.464E-03 0.238E-03 -.385E-05
0.750E+02 0.102E+03 -.228E+03 -.761E+02 -.122E+03 0.226E+03 0.481E+00 0.200E+02 0.184E+01 0.129E-03 -.242E-03 -.248E-03
0.639E+02 -.128E+03 -.174E+03 -.780E+02 0.139E+03 0.175E+03 0.136E+02 -.104E+02 -.896E+00 0.100E-03 -.192E-03 -.276E-03
-.284E+02 -.255E+02 -.278E+03 0.365E+02 0.388E+02 0.269E+03 -.787E+01 -.123E+02 0.857E+01 0.533E-04 -.993E-04 -.344E-03
0.200E+02 0.154E+02 -.439E+03 -.225E+02 -.280E+02 0.453E+03 0.272E+01 0.133E+02 -.143E+02 0.654E-04 -.109E-03 -.306E-03
0.772E+01 -.143E+01 -.352E+03 -.239E+02 0.540E+01 0.340E+03 0.177E+02 -.410E+01 0.125E+02 0.197E-03 -.260E-03 -.670E-04
0.260E+02 -.470E+02 -.375E+03 -.164E+02 0.544E+02 0.371E+03 -.982E+01 -.819E+01 0.415E+01 -.147E-03 -.230E-03 -.306E-03
-.359E+01 -.442E+02 -.200E+03 0.879E+01 0.537E+02 0.205E+03 -.549E+01 -.753E+01 -.429E+01 -.117E-03 -.294E-04 -.222E-03
0.841E+02 0.603E+02 -.351E+03 -.959E+02 -.533E+02 0.346E+03 0.113E+02 -.621E+01 0.569E+01 0.199E-04 0.126E-03 -.239E-03
-.101E+01 -.421E+02 -.380E+03 0.872E+01 0.540E+02 0.385E+03 -.698E+01 -.122E+02 -.519E+01 0.316E-05 -.184E-04 -.252E-03
-.941E+01 -.248E+02 -.120E+03 0.198E+02 0.329E+02 0.114E+03 -.104E+02 -.819E+01 0.474E+01 -.526E-04 0.270E-03 -.227E-03
-.723E+02 0.173E+03 -.686E+03 0.758E+02 -.195E+03 0.685E+03 -.450E+01 0.238E+02 0.961E+00 -.223E-03 -.563E-03 -.310E-03
-.610E+01 0.231E+02 -.367E+03 0.343E+01 -.195E+02 0.364E+03 0.354E+01 -.398E+01 0.266E+01 -.409E-04 0.472E-04 -.737E-04
-.880E+01 -.176E+02 -.375E+03 0.851E+01 0.132E+02 0.370E+03 -.501E+00 0.467E+01 0.499E+01 0.144E-03 -.169E-04 -.187E-03
-.435E+01 -.119E+02 -.401E+03 0.643E+01 0.998E+01 0.395E+03 -.182E+01 0.157E+01 0.528E+01 0.889E-04 0.240E-03 -.237E-03
-.109E+02 0.127E+02 -.382E+03 0.123E+02 -.115E+02 0.378E+03 -.165E+01 -.650E+00 0.326E+01 -.250E-03 -.272E-03 -.169E-03
0.727E+01 -.321E+02 -.375E+03 -.297E+01 0.312E+02 0.370E+03 -.355E+01 0.250E+00 0.483E+01 0.254E-04 -.137E-03 -.140E-03
0.114E+02 -.243E+01 -.381E+03 -.125E+02 0.469E+01 0.380E+03 0.170E+01 -.181E+01 0.191E+01 0.395E-03 -.354E-04 -.182E-03
0.149E+02 0.237E+02 -.336E+03 -.113E+02 -.218E+02 0.331E+03 -.399E+01 -.107E+01 0.440E+01 0.141E-03 0.293E-04 0.299E-04
-.912E+00 0.872E+00 -.411E+03 0.422E+00 -.216E+01 0.407E+03 0.606E+00 0.806E+00 0.428E+01 0.107E-03 0.843E-04 0.956E-05
-.110E+02 0.172E+02 -.375E+03 0.818E+01 -.200E+02 0.373E+03 0.474E+01 0.387E+01 0.378E+01 0.882E-04 0.625E-04 0.410E-04
-.151E+02 0.239E+02 -.316E+03 0.215E+02 -.257E+02 0.306E+03 -.676E+01 0.743E+00 0.109E+02 0.218E-04 -.506E-04 -.154E-04
-.205E+02 -.752E+02 -.280E+03 0.222E+02 0.705E+02 0.279E+03 -.105E+01 0.389E+01 0.189E+01 -.210E-03 0.924E-04 -.198E-03
-.291E+02 -.745E+00 -.333E+03 0.291E+02 0.183E+01 0.331E+03 0.754E+00 -.170E+00 0.136E+01 -.283E-03 -.592E-04 -.265E-03
-.957E+00 0.181E+02 -.363E+03 -.141E+01 -.240E+02 0.357E+03 0.119E+01 0.542E+01 0.531E+01 -.273E-04 0.375E-03 -.209E-03
0.268E+02 0.174E+02 -.208E+03 -.263E+02 -.138E+02 0.213E+03 0.330E+00 -.299E+01 -.414E+01 -.253E-03 -.843E-04 -.102E-03
0.294E+02 -.374E+02 -.419E+03 -.299E+02 0.371E+02 0.418E+03 0.111E+01 0.228E+00 0.140E+01 0.789E-04 -.178E-03 -.145E-03
0.201E+02 -.189E+02 -.289E+03 -.199E+02 0.189E+02 0.286E+03 -.357E+00 0.111E+00 0.283E+01 0.428E-04 -.680E-04 -.139E-03
0.209E+01 -.744E+01 -.380E+03 -.336E+00 0.110E+02 0.374E+03 -.278E+01 -.304E+01 0.610E+01 0.165E-04 -.113E-03 -.192E-04
-.149E+02 0.103E+02 -.397E+03 0.131E+02 -.132E+02 0.394E+03 0.194E+01 0.248E+01 0.266E+01 -.137E-04 -.255E-04 0.151E-03
0.312E+02 0.256E+02 -.328E+03 -.290E+02 -.221E+02 0.325E+03 -.373E+01 -.439E+01 0.289E+01 0.143E-03 0.165E-03 0.144E-03
0.837E+01 0.115E+02 -.433E+03 -.973E+01 -.932E+01 0.431E+03 0.172E+01 -.326E+01 0.152E+01 -.130E-05 0.147E-03 -.209E-04
-.967E+01 0.282E+01 -.364E+03 0.805E+01 -.431E+01 0.359E+03 0.159E+01 0.161E+01 0.437E+01 -.260E-03 0.154E-03 0.203E-03
0.125E+02 0.113E+02 -.426E+03 -.100E+02 -.133E+02 0.419E+03 -.292E+01 0.171E+01 0.569E+01 -.646E-04 0.143E-03 -.136E-03
0.109E+01 0.136E+02 -.373E+03 -.136E+00 -.838E+01 0.366E+03 -.116E+01 -.554E+01 0.621E+01 0.784E-04 -.906E-04 -.213E-03
0.756E+00 -.161E+02 -.340E+03 -.376E+01 0.181E+02 0.340E+03 0.372E+01 -.176E+01 -.548E+00 -.208E-03 -.174E-03 -.212E-03
-.445E+01 -.495E+00 -.260E+03 0.447E+01 0.489E+00 0.260E+03 0.104E-03 0.103E-01 -.103E+00 0.570E-03 -.142E-03 -.183E-04
0.129E+03 -.295E+02 -.561E+03 -.130E+03 0.290E+02 0.560E+03 0.722E+00 0.142E+00 0.110E+01 -.256E-03 -.121E-03 0.589E-04
0.258E+02 -.665E+02 -.514E+03 -.283E+02 0.689E+02 0.516E+03 -.750E+00 -.249E+01 -.586E+01 -.312E-03 -.206E-03 -.210E-04
-.118E+03 0.144E+02 -.651E+03 0.122E+03 -.159E+02 0.656E+03 -.107E+01 0.126E+01 0.283E+01 -.591E-04 -.192E-03 0.356E-03
0.436E+02 -.300E+02 -.664E+02 -.483E+02 0.330E+02 0.666E+02 0.462E+01 -.302E+01 -.136E+00 0.165E-03 -.308E-04 0.174E-04
0.991E+01 0.505E+02 -.768E+02 -.110E+02 -.556E+02 0.785E+02 0.112E+01 0.514E+01 -.170E+01 0.134E-03 -.557E-04 -.168E-04
-.213E+02 0.118E+01 -.295E+02 0.233E+02 -.132E+01 0.243E+02 -.199E+01 0.139E+00 0.513E+01 0.146E-03 -.420E-04 -.760E-05
0.458E+02 0.513E+02 -.151E+03 -.480E+02 -.561E+02 0.152E+03 0.235E+01 0.478E+01 -.125E+01 0.869E-05 0.359E-04 -.179E-04
0.534E+02 -.374E+02 -.121E+03 -.561E+02 0.397E+02 0.118E+03 0.369E+01 -.282E+01 0.203E+01 0.233E-04 -.713E-04 0.572E-05
0.163E+02 -.366E+02 -.185E+03 -.156E+02 0.393E+02 0.190E+03 -.679E+00 -.254E+01 -.489E+01 -.233E-04 -.654E-04 -.667E-04
-.592E+01 -.722E+02 -.112E+03 0.679E+01 0.771E+02 0.110E+03 -.110E+00 -.474E+01 0.192E+01 -.750E-04 0.191E-04 -.219E-04
0.254E+02 0.115E+02 -.119E+03 -.250E+02 -.118E+02 0.121E+03 -.536E+00 0.410E+00 -.235E+01 -.448E-04 -.137E-04 -.528E-05
-.369E+02 -.222E+02 -.880E+02 0.407E+02 0.245E+02 0.914E+02 -.375E+01 -.226E+01 -.337E+01 0.103E-03 -.198E-04 -.204E-04
-.223E+02 -.492E+02 -.165E+03 0.230E+02 0.500E+02 0.166E+03 -.469E+00 -.330E+01 -.199E+01 0.156E-04 -.284E-05 0.701E-04
0.159E+02 0.431E+02 -.176E+03 -.169E+02 -.448E+02 0.177E+03 0.245E+01 0.264E+01 -.263E+01 -.159E-04 -.586E-04 0.416E-04
-.635E+02 0.304E+02 -.140E+03 0.659E+02 -.314E+02 0.139E+03 -.390E+01 0.248E+01 0.916E+00 0.496E-05 -.641E-04 0.741E-04
-----------------------------------------------------------------------------------------------
0.337E+02 -.143E+02 -.274E+03 0.853E-13 -.391E-13 -.350E-11 -.339E+02 0.143E+02 0.274E+03 -.218E-03 -.203E-02 -.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.556157 0.308352 -0.334889
-2.39143 18.28492 10.79530 -0.021696 -2.342594 0.480539
8.90215 15.88120 8.06106 0.039273 0.010294 0.026959
0.13751 17.08306 8.06106 -0.047331 0.146845 -0.075422
-0.53805 18.88584 9.42818 0.226939 -0.439041 -0.085839
-1.04031 14.67935 10.79530 -0.781122 -0.647306 -0.946920
-1.71587 16.48213 6.69394 0.029812 -0.023559 -0.088821
7.72433 13.47749 10.79530 -0.433201 -1.331408 0.870351
6.54652 11.07378 8.06106 0.076325 0.084857 0.006818
10.25328 12.27563 8.06106 -0.049757 0.039762 -0.107746
9.57771 14.07842 9.42818 0.092706 -0.220811 0.408660
9.07546 9.87192 10.79530 -0.305572 0.275841 -0.165430
8.39990 11.67470 6.69394 0.064967 -0.139107 -0.035105
5.36870 8.67006 10.79530 -1.454163 -0.191264 -1.715692
4.19088 6.26635 8.06106 -0.151518 -0.292624 -0.191516
7.89764 7.46821 8.06106 0.014621 -0.076544 0.031076
7.22208 9.27099 9.42818 0.083414 0.157167 0.254758
6.71982 5.06449 10.79530 -0.160320 0.266548 -0.340265
6.04426 6.86728 6.69394 -0.059524 0.027727 0.012199
3.01306 3.86264 10.79530 -0.051060 1.508530 2.631760
1.83524 1.45892 8.06106 -0.110512 -0.200337 0.076434
5.54200 2.66078 8.06106 0.085025 0.115079 -0.036160
4.86644 4.46357 9.42818 0.154380 -0.184510 -0.318176
3.68862 2.05985 6.69394 0.044411 -0.091438 -0.020287
3.84427 18.28492 8.06106 0.109707 -0.012082 -0.023062
6.21756 0.85800 9.42818 -0.180390 0.534930 0.185176
10.59988 0.25707 8.06106 -0.064744 -0.030302 -0.119795
6.37321 17.08306 10.79530 -0.789742 0.739896 -0.528225
5.69765 18.88584 6.69394 0.030111 -0.049954 -0.020063
2.66645 15.88120 10.79530 -0.673771 0.471646 -0.718573
1.99089 17.68399 6.69394 -0.036277 0.002475 -0.097811
1.48863 13.47749 8.06106 0.022732 -0.116932 0.007939
0.81307 15.28027 9.42818 -0.000181 0.058844 0.312936
5.19539 14.67935 8.06106 -0.073916 -0.063368 -0.049668
4.51983 16.48213 9.42818 -0.040622 0.149222 -0.060177
4.01758 12.27563 10.79530 -0.243144 -1.001331 0.178438
3.34201 14.07842 6.69394 0.021665 -0.009667 -0.106256
0.31082 11.07378 10.79530 0.093528 -0.421661 0.934353
-0.36475 12.87656 6.69394 -0.047387 0.064743 -0.080772
-0.86700 8.67006 8.06106 -0.069335 -0.077270 -0.021610
-1.54256 10.47285 9.42818 -0.030217 0.248559 0.038529
2.83976 9.87192 8.06106 0.009380 0.090343 0.034859
2.16420 11.67470 9.42818 0.273448 -0.478857 -0.332517
1.66194 7.46821 10.79530 -1.066663 -2.308771 -2.893019
0.98638 9.27099 6.69394 0.028991 -0.080306 -0.022274
10.42658 6.26635 10.79530 0.027793 -1.513448 0.041408
9.75102 8.06914 6.69394 -0.046782 0.117128 -0.114889
9.24876 3.86264 8.06106 0.016417 0.076470 0.015231
8.57320 5.66542 9.42818 -0.158608 0.382966 0.532089
0.48412 5.06449 8.06106 -0.067181 0.012105 -0.082448
-0.19144 6.86728 9.42818 0.160830 -0.261811 0.449408
11.77770 2.66078 10.79530 -0.275360 0.567658 -0.678777
11.10214 4.46357 6.69394 0.042163 -0.100807 -0.088386
8.07094 1.45892 10.79530 0.701743 -0.153019 0.618063
7.39538 3.26171 6.69394 -0.050353 0.038874 -0.111882
9.92432 2.05985 9.42818 0.039501 -0.199516 0.347935
-0.01814 0.85800 6.69394 -0.040903 0.043582 -0.110772
8.22659 17.68399 9.42818 0.019526 0.393289 0.145123
7.04877 15.28027 6.69394 -0.070667 0.067392 -0.060791
5.87095 12.87656 9.42818 -0.363389 0.721071 0.057326
4.69314 10.47285 6.69394 -0.030182 0.032716 -0.139376
3.51532 8.06914 9.42818 0.188538 -0.222071 -0.448823
2.33750 5.66542 6.69394 -0.007454 0.096996 -0.023745
1.15968 3.26171 9.42818 0.043141 0.003266 0.339607
6.47412 16.46036 12.37200 0.496669 -0.217933 -0.064567
7.45934 18.96712 12.43930 1.442060 -0.107496 1.726056
8.73766 2.06148 12.28616 -0.134288 -0.274666 -0.685825
10.03600 4.65791 12.14566 0.156490 1.138850 -0.831393
11.59093 2.41390 12.45122 -0.811820 -0.068855 0.178428
8.12898 6.68388 12.52709 0.714585 1.435192 1.527004
9.24342 9.40977 12.47284 -0.019280 -0.557154 -0.255858
10.73070 7.09654 12.22771 0.222224 0.399923 -0.646159
7.46345 11.93662 11.85457 0.210920 0.127988 -0.903902
8.22630 14.15777 12.31483 0.869736 1.048125 0.018813
9.99520 11.95739 12.37267 -0.386781 0.389924 0.864060
9.39624 17.05785 12.00471 -0.626583 -0.767303 -0.127750
3.10152 13.15876 11.94759 0.091482 0.492236 -0.291594
3.66166 15.75980 12.12166 0.908007 0.332688 0.189208
5.58272 13.62403 12.41996 -0.615989 -0.373921 1.139983
2.00785 18.28139 11.75799 0.483685 -1.198151 0.220614
6.40088 1.39084 12.45109 -0.334180 -0.385735 0.943945
4.93104 18.38336 12.19448 -0.500481 -0.534245 -0.387561
4.23524 3.71472 12.24224 -1.070516 -0.904260 -0.792787
5.77115 5.99731 11.95848 -0.821468 1.295520 0.006842
7.01980 4.03175 12.06449 -0.097276 -0.810744 0.007407
3.90861 8.70152 11.86613 0.230869 0.274600 0.222698
4.65708 11.09526 11.91216 0.148928 0.360052 -0.525133
6.23985 8.77856 12.23252 0.391102 0.878944 0.124898
-0.01435 5.18848 12.39888 0.955497 0.324539 1.461994
1.18446 7.64509 12.42083 0.157775 -0.024458 -0.225256
-0.50672 10.13312 12.05459 -0.559490 -0.361369 -0.031790
0.29994 12.42834 11.87236 -0.409534 1.054575 -0.622929
1.75801 10.51065 12.24470 0.251018 0.934016 0.017759
-1.41238 14.76666 12.46349 0.229286 0.738581 0.407635
-0.63791 17.38639 12.32770 1.471506 -0.132568 0.866412
1.35099 15.21357 12.33336 -0.187715 -0.716952 -0.069546
0.76536 0.29645 11.85825 -0.284165 2.045396 0.550158
2.05752 3.01364 12.31284 -0.610766 0.878514 -0.142887
3.53479 0.77372 12.29789 0.735485 -0.269246 -0.424891
2.61724 5.49328 11.83501 -0.025332 -0.082667 -1.622791
4.84767 8.33083 14.39419 -1.014492 1.389636 -0.390013
9.79785 3.23903 13.11356 0.876738 -0.418964 -0.353883
9.42402 7.69436 13.22623 -0.788233 0.189025 -0.000975
8.56920 12.56587 13.20756 0.253570 -0.357982 -0.464801
7.92426 17.38453 13.14736 -0.235471 0.604702 -0.730010
4.08670 14.28144 13.03492 0.745271 -0.618581 0.502600
4.78928 16.80961 13.11962 0.622429 0.451959 0.331716
3.39312 18.90417 12.84604 -0.449252 0.862534 -0.326319
7.26984 2.70081 13.27186 0.117475 -0.476799 -0.204318
5.44812 4.52060 13.05993 1.894300 1.078073 0.869220
6.57913 7.25393 12.94440 -0.450432 -1.114344 0.503389
4.81803 9.66766 13.12744 0.635540 -0.807019 1.027536
5.95965 11.94214 12.94536 0.664598 0.914391 -0.482742
1.39629 5.97850 13.07743 -1.174999 -0.482259 -0.644392
2.31289 8.96352 12.62295 0.839931 0.671600 0.897496
0.46299 11.16888 13.39001 0.584703 -0.129656 0.030610
1.50051 13.45679 12.64003 -0.110765 0.172676 0.379866
-0.02491 15.91301 13.13542 -1.020358 0.561920 -0.237720
0.62849 18.37211 13.16591 0.089428 -0.402986 -0.180743
2.01111 1.40002 12.84454 -1.515447 -0.890796 0.193640
2.90038 4.22624 13.47615 0.362767 -1.059997 -0.639452
11.86658 0.71485 13.03130 -0.030955 0.111027 -0.211179
11.07705 5.60118 13.37672 -0.429108 -0.250349 -0.590769
10.57476 10.51790 13.11467 -0.211412 -0.360344 -0.096267
9.34647 15.41460 13.02447 0.717869 0.168873 -0.920771
6.60155 9.21627 22.52978 0.019368 0.004217 0.021138
2.72543 9.49458 16.01490 -0.076318 -0.362361 0.239565
4.22768 9.35940 15.49745 -3.263161 -0.013469 -4.539343
5.03724 9.02933 16.53171 3.601729 -0.329798 7.293853
5.68548 9.81568 22.55440 -0.053319 0.033478 -0.004339
6.38016 8.19734 22.86438 -0.011686 -0.056308 0.014983
6.99583 9.18882 21.50843 0.020867 -0.001227 -0.062311
2.26215 8.52480 16.26357 0.124563 -0.012225 -0.138726
1.93345 10.12691 15.51723 1.018720 -0.466998 -0.161380
2.88529 9.99402 16.97694 0.063591 0.123760 0.404172
4.30653 10.34931 14.97288 0.759419 0.214150 0.332452
2.69148 8.82206 14.09829 -0.104095 0.098942 0.005840
7.34667 9.66409 23.19641 0.033356 0.017686 0.026043
5.18850 10.07129 17.16934 0.184534 -2.501090 -0.888674
4.38513 8.33391 17.22754 1.426003 0.987538 -0.737402
6.02213 8.44419 16.30478 -1.520818 1.521966 0.469115
-----------------------------------------------------------------------------------
total drift: -0.137860 0.064559 0.093394
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -768.8821403861 eV
energy without entropy= -768.8975766468 energy(sigma->0) = -768.88728581
d Force = 0.2418367E+01[-0.200E+01, 0.683E+01] d Energy = 0.2688528E+01-0.270E+00
d Force = 0.1345407E+03[ 0.160E+03, 0.109E+03] d Ewald = 0.1353919E+03-0.851E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.688528 1 .order -2.418367 -6.832767 1.996034
(g-gl).g = 0.772E+01 g.g = 0.847E+01 gl.gl = 0.973E+01
g(Force) = 0.847E+01 g(Stress)= 0.000E+00 ortho = 0.176E-01
gamma = 0.79421
trial = 0.80544
opt step = 0.64674 (harmonic = 0.62335) maximal distance =0.15107536
next E = -769.076718 (d E = -2.88310)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.5305931E-02 (-0.7074276E+01)
number of electron 577.9999998 magnetization
augmentation part 8.5522258 magnetization
free energy = -0.768876829419E+03 energy without entropy= -0.768896037633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.2239990E+00 (-0.2478651E+00)
number of electron 577.9999999 magnetization
augmentation part 8.5650427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
0.7469
free energy = -0.769100828376E+03 energy without entropy= -0.769118412428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.8057982E-02 (-0.1317155E-01)
number of electron 577.9999999 magnetization
augmentation part 8.5558101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
0.7239 0.7239
free energy = -0.769092770394E+03 energy without entropy= -0.769116261028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.9567133E-02 (-0.1082273E-01)
number of electron 577.9999999 magnetization
augmentation part 8.5588546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
1.4156 1.1764 0.3168
free energy = -0.769083203261E+03 energy without entropy= -0.769100608036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.7676236E-02 (-0.3789420E-02)
number of electron 577.9999999 magnetization
augmentation part 8.5521290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
1.9025 1.0307 0.7719 0.3077
free energy = -0.769075527025E+03 energy without entropy= -0.769093916276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.8354748E-03 (-0.1390830E-02)
number of electron 577.9999999 magnetization
augmentation part 8.5417803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
1.9932 0.3075 0.7377 0.7377 0.8532
free energy = -0.769076362500E+03 energy without entropy= -0.769094187931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.2893393E-03 (-0.2398718E-03)
number of electron 577.9999999 magnetization
augmentation part 8.5434616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9559
2.1285 1.0017 1.0017 0.3079 0.7421 0.5534
free energy = -0.769076073160E+03 energy without entropy= -0.769094068589E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.1091570E-04 (-0.1549912E-03)
number of electron 577.9999999 magnetization
augmentation part 8.5482452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
2.2267 1.0905 1.0905 0.8315 0.8315 0.3075 0.4196
free energy = -0.769076062245E+03 energy without entropy= -0.769093983924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) : 0.3661517E-05 (-0.2265353E-04)
number of electron 577.9999999 magnetization
augmentation part 8.5480856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
2.3576 1.2980 1.2980 0.9151 0.9151 0.7714 0.3077 0.4227
free energy = -0.769076058583E+03 energy without entropy= -0.769094015638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.1055847E-04 (-0.1169580E-04)
number of electron 577.9999999 magnetization
augmentation part 8.5480994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
2.4750 1.3064 1.3064 0.9157 0.9157 0.8076 0.8076 0.3077 0.4392
free energy = -0.769076069142E+03 energy without entropy= -0.769094059190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 11) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1389104E-04 (-0.5990931E-05)
number of electron 577.9999999 magnetization
augmentation part 8.5475276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
2.5121 1.5921 0.9663 0.9663 0.7707 0.7707 0.9113 0.9113 0.3077 0.4368
free energy = -0.769076083033E+03 energy without entropy= -0.769094069481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 12) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.8229013E-05 (-0.1369816E-05)
number of electron 577.9999999 magnetization
augmentation part 8.5475276 magnetization
free energy = -0.769076091262E+03 energy without entropy= -0.769094072299E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6111 2 -92.4985 3 -91.0892 4 -91.0256 5 -91.1530
6 -92.8070 7 -91.2190 8 -92.6683 9 -91.0891 10 -91.0352
11 -91.3101 12 -92.8078 13 -91.2798 14 -93.0208 15 -91.0156
16 -91.0760 17 -91.3720 18 -92.4713 19 -91.2645 20 -92.7764
21 -91.0451 22 -90.9553 23 -91.0505 24 -91.2699 25 -91.0638
26 -91.3854 27 -91.0130 28 -92.7827 29 -91.2600 30 -93.0498
31 -91.2024 32 -91.0788 33 -91.5762 34 -90.9713 35 -91.2505
36 -92.5726 37 -91.2282 38 -92.5507 39 -91.2379 40 -91.0899
41 -91.2726 42 -90.9924 43 -91.0799 44 -92.8442 45 -91.2911
46 -92.7156 47 -91.2666 48 -91.0975 49 -91.3523 50 -91.0576
51 -91.2700 52 -92.7612 53 -91.2426 54 -92.8496 55 -91.2370
56 -91.2829 57 -91.2248 58 -91.3341 59 -91.2769 60 -91.2665
61 -91.2188 62 -91.4717 63 -91.2550 64 -91.3808 65 -79.2970
66 -77.5239 67 -78.9096 68 -77.8692 69 -79.2862 70 -77.7835
71 -79.5020 72 -78.9628 73 -78.2551 74 -79.0207 75 -77.3097
76 -78.2128 77 -79.3513 78 -79.4778 79 -77.4032 80 -79.1146
81 -77.8817 82 -77.8860 83 -78.2337 84 -79.0123 85 -78.7965
86 -78.8048 87 -78.9922 88 -79.5821 89 -77.0942 90 -79.9606
91 -78.1356 92 -78.8253 93 -77.9644 94 -79.5846 95 -77.4834
96 -78.6652 97 -79.1730 98 -78.2488 99 -79.1463 100 -78.1899
101 -77.9641 102 -82.9042 103 -82.8616 104 -82.5313 105 -82.7558
106 -82.7758 107 -82.9448 108 -82.6213 109 -82.7406 110 -82.6291
111 -83.5200 112 -83.2514 113 -82.2520 114 -82.5993 115 -82.1224
116 -82.7018 117 -83.0574 118 -83.0066 119 -82.8262 120 -82.8821
121 -82.9370 122 -82.9212 123 -82.4374 124 -82.5122 125 -83.3432
126 -55.5220 127 -56.9396 128 -58.6577 129 -56.8712 130 -39.0762
131 -39.0640 132 -39.0965 133 -40.0879 134 -39.9616 135 -40.1321
136 -41.1424 137 -38.2257 138 -39.0526 139 -39.5654 140 -39.7029
141 -39.3576
E-fermi : -2.0850 XC(G=0): -3.2041 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2529 2.00000
2 -24.1368 2.00000
3 -23.8708 2.00000
4 -23.7049 2.00000
5 -23.6228 2.00000
6 -23.4717 2.00000
7 -23.4079 2.00000
8 -23.3760 2.00000
9 -23.3273 2.00000
10 -23.2570 2.00000
11 -23.2490 2.00000
12 -23.1261 2.00000
13 -23.0612 2.00000
14 -23.0175 2.00000
15 -22.8523 2.00000
16 -22.7850 2.00000
17 -22.7175 2.00000
18 -22.3745 2.00000
19 -22.3592 2.00000
20 -22.1718 2.00000
21 -22.1036 2.00000
22 -21.8950 2.00000
23 -21.7284 2.00000
24 -21.6938 2.00000
25 -21.6259 2.00000
26 -21.4008 2.00000
27 -21.3689 2.00000
28 -21.3064 2.00000
29 -21.2477 2.00000
30 -21.2182 2.00000
31 -21.1361 2.00000
32 -21.0258 2.00000
33 -20.8073 2.00000
34 -20.7667 2.00000
35 -20.6882 2.00000
36 -20.6197 2.00000
37 -20.4160 2.00000
38 -17.9734 2.00000
39 -15.0895 2.00000
40 -14.4643 2.00000
41 -13.2637 2.00000
42 -13.0243 2.00000
43 -13.0066 2.00000
44 -12.9183 2.00000
45 -12.6341 2.00000
46 -12.5838 2.00000
47 -12.5465 2.00000
48 -12.5098 2.00000
49 -12.4099 2.00000
50 -12.3413 2.00000
51 -12.2308 2.00000
52 -12.1985 2.00000
53 -12.1601 2.00000
54 -12.0946 2.00000
55 -11.8933 2.00000
56 -11.8666 2.00000
57 -11.7970 2.00000
58 -11.7129 2.00000
59 -11.6626 2.00000
60 -11.5511 2.00000
61 -11.5103 2.00000
62 -11.4606 2.00000
63 -11.3801 2.00000
64 -11.3322 2.00000
65 -11.2775 2.00000
66 -11.1802 2.00000
67 -11.1637 2.00000
68 -11.1273 2.00000
69 -11.0032 2.00000
70 -10.9923 2.00000
71 -10.9690 2.00000
72 -10.9589 2.00000
73 -10.8707 2.00000
74 -10.7964 2.00000
75 -10.5776 2.00000
76 -10.4963 2.00000
77 -10.4212 2.00000
78 -10.4107 2.00000
79 -10.3430 2.00000
80 -10.3092 2.00000
81 -10.2293 2.00000
82 -10.1779 2.00000
83 -10.1520 2.00000
84 -10.0913 2.00000
85 -10.0428 2.00000
86 -10.0060 2.00000
87 -9.9308 2.00000
88 -9.9047 2.00000
89 -9.8236 2.00000
90 -9.7543 2.00000
91 -9.7424 2.00000
92 -9.7320 2.00000
93 -9.7148 2.00000
94 -9.6579 2.00000
95 -9.6411 2.00000
96 -9.5834 2.00000
97 -9.5654 2.00000
98 -9.5196 2.00000
99 -9.5043 2.00000
100 -9.4622 2.00000
101 -9.4514 2.00000
102 -9.4192 2.00000
103 -9.3890 2.00000
104 -9.3807 2.00000
105 -9.3703 2.00000
106 -9.2898 2.00000
107 -9.2429 2.00000
108 -9.1899 2.00000
109 -9.1574 2.00000
110 -9.1093 2.00000
111 -9.0912 2.00000
112 -9.0425 2.00000
113 -8.9920 2.00000
114 -8.9409 2.00000
115 -8.8920 2.00000
116 -8.8846 2.00000
117 -8.8514 2.00000
118 -8.8136 2.00000
119 -8.8033 2.00000
120 -8.7323 2.00000
121 -8.6825 2.00000
122 -8.5999 2.00000
123 -8.5794 2.00000
124 -8.5495 2.00000
125 -8.5043 2.00000
126 -8.4456 2.00000
127 -8.3931 2.00000
128 -8.3639 2.00000
129 -8.3314 2.00000
130 -8.2766 2.00000
131 -8.2096 2.00000
132 -8.1443 2.00000
133 -8.0981 2.00000
134 -8.0848 2.00000
135 -8.0454 2.00000
136 -7.9734 2.00000
137 -7.9456 2.00000
138 -7.9256 2.00000
139 -7.8671 2.00000
140 -7.8482 2.00000
141 -7.8287 2.00000
142 -7.8213 2.00000
143 -7.7570 2.00000
144 -7.7092 2.00000
145 -7.7025 2.00000
146 -7.6381 2.00000
147 -7.5891 2.00000
148 -7.5460 2.00000
149 -7.5318 2.00000
150 -7.5001 2.00000
151 -7.4927 2.00000
152 -7.4241 2.00000
153 -7.4087 2.00000
154 -7.3647 2.00000
155 -7.2987 2.00000
156 -7.2893 2.00000
157 -7.2026 2.00000
158 -7.1764 2.00000
159 -7.1460 2.00000
160 -7.1335 2.00000
161 -7.1232 2.00000
162 -7.0422 2.00000
163 -7.0222 2.00000
164 -7.0017 2.00000
165 -6.9674 2.00000
166 -6.9281 2.00000
167 -6.8954 2.00000
168 -6.8803 2.00000
169 -6.8609 2.00000
170 -6.8557 2.00000
171 -6.8488 2.00000
172 -6.8229 2.00000
173 -6.7828 2.00000
174 -6.7521 2.00000
175 -6.7118 2.00000
176 -6.6822 2.00000
177 -6.6465 2.00000
178 -6.6417 2.00000
179 -6.6194 2.00000
180 -6.5921 2.00000
181 -6.5209 2.00000
182 -6.5015 2.00000
183 -6.4881 2.00000
184 -6.4350 2.00000
185 -6.4018 2.00000
186 -6.3623 2.00000
187 -6.3547 2.00000
188 -6.3368 2.00000
189 -6.3243 2.00000
190 -6.2491 2.00000
191 -6.2186 2.00000
192 -6.1541 2.00000
193 -6.1442 2.00000
194 -6.1092 2.00000
195 -6.0717 2.00000
196 -6.0219 2.00000
197 -6.0005 2.00000
198 -5.9785 2.00000
199 -5.9511 2.00000
200 -5.9136 2.00000
201 -5.8878 2.00000
202 -5.8817 2.00000
203 -5.8062 2.00000
204 -5.7952 2.00000
205 -5.7751 2.00000
206 -5.7342 2.00000
207 -5.6836 2.00000
208 -5.6436 2.00000
209 -5.5350 2.00000
210 -5.5191 2.00000
211 -5.4210 2.00000
212 -5.3786 2.00000
213 -5.3312 2.00000
214 -5.2990 2.00000
215 -5.2608 2.00000
216 -5.1803 2.00000
217 -5.1525 2.00000
218 -5.1054 2.00000
219 -5.0949 2.00000
220 -5.0429 2.00000
221 -4.9908 2.00000
222 -4.9537 2.00000
223 -4.9086 2.00000
224 -4.8710 2.00000
225 -4.8234 2.00000
226 -4.7852 2.00000
227 -4.7480 2.00000
228 -4.7338 2.00000
229 -4.6847 2.00000
230 -4.6292 2.00000
231 -4.5635 2.00000
232 -4.5561 2.00000
233 -4.4739 2.00000
234 -4.4317 2.00000
235 -4.4205 2.00000
236 -4.4099 2.00000
237 -4.3977 2.00000
238 -4.3742 2.00000
239 -4.3635 2.00000
240 -4.3309 2.00000
241 -4.3032 2.00000
242 -4.2701 2.00000
243 -4.2019 2.00000
244 -4.1599 2.00000
245 -4.1364 2.00000
246 -4.1126 2.00000
247 -4.0727 2.00000
248 -4.0430 2.00000
249 -4.0051 2.00000
250 -3.9747 2.00000
251 -3.8947 2.00000
252 -3.8789 2.00000
253 -3.7442 2.00000
254 -3.7236 2.00000
255 -3.7082 2.00000
256 -3.6604 2.00000
257 -3.6336 2.00000
258 -3.4768 2.00000
259 -3.4365 2.00000
260 -3.2661 2.00000
261 -3.1481 2.00000
262 -3.1125 2.00000
263 -3.0850 2.00000
264 -3.0698 2.00000
265 -3.0471 2.00000
266 -2.9867 2.00000
267 -2.9251 2.00000
268 -2.8936 2.00000
269 -2.8794 2.00000
270 -2.8445 2.00000
271 -2.8152 2.00000
272 -2.7092 2.00009
273 -2.6672 2.00030
274 -2.6416 2.00060
275 -2.6251 2.00090
276 -2.6068 2.00140
277 -2.5546 2.00444
278 -2.5142 2.00969
279 -2.5106 2.01035
280 -2.4910 2.01449
281 -2.4427 2.02975
282 -2.4103 2.04365
283 -2.3836 2.05591
284 -2.3712 2.06115
285 -2.3558 2.06661
286 -2.3005 2.06284
287 -2.1584 1.57723
288 -2.0809 0.96603
289 -2.0597 0.78807
290 -2.0490 0.70133
291 -2.0338 0.58240
292 -1.9510 0.10232
293 -1.9102 -0.01311
294 -1.8313 -0.07036
295 -1.7157 -0.02545
296 -1.6989 -0.01989
297 -1.6322 -0.00622
298 -1.5530 -0.00110
299 -1.5113 -0.00038
300 -1.4878 -0.00020
301 -1.4103 -0.00002
302 -1.3337 -0.00000
303 -1.2854 -0.00000
304 -1.2740 -0.00000
305 -1.2291 -0.00000
306 -1.2100 -0.00000
307 -1.1412 -0.00000
308 -1.1189 -0.00000
309 -1.0882 -0.00000
310 -0.9100 -0.00000
311 -0.8581 -0.00000
312 -0.7638 -0.00000
313 -0.6733 -0.00000
314 -0.6119 -0.00000
315 -0.5654 -0.00000
316 -0.4891 -0.00000
317 -0.4566 -0.00000
318 -0.4015 -0.00000
319 -0.3753 -0.00000
320 -0.3669 -0.00000
321 -0.2582 -0.00000
322 -0.1635 -0.00000
323 -0.1237 -0.00000
324 -0.1030 -0.00000
325 -0.0709 -0.00000
326 -0.0383 -0.00000
327 0.0593 -0.00000
328 0.0744 -0.00000
329 0.0940 -0.00000
330 0.1490 -0.00000
331 0.1646 -0.00000
332 0.2084 -0.00000
333 0.2161 -0.00000
334 0.2820 -0.00000
335 0.3035 -0.00000
336 0.3798 -0.00000
337 0.4123 -0.00000
338 0.4351 -0.00000
339 0.4928 -0.00000
340 0.5238 -0.00000
341 0.5619 -0.00000
342 0.5691 -0.00000
343 0.6625 -0.00000
344 0.6756 -0.00000
345 0.7099 -0.00000
346 0.7354 -0.00000
347 0.7581 -0.00000
348 0.7942 -0.00000
349 0.8327 -0.00000
350 0.8518 -0.00000
351 0.8874 -0.00000
352 0.9306 -0.00000
353 0.9728 -0.00000
354 0.9979 -0.00000
355 1.0208 -0.00000
356 1.0824 -0.00000
357 1.1061 -0.00000
358 1.1298 -0.00000
359 1.1834 -0.00000
360 1.2091 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2514 2.00000
2 -24.1388 2.00000
3 -23.8687 2.00000
4 -23.7033 2.00000
5 -23.6247 2.00000
6 -23.4829 2.00000
7 -23.4003 2.00000
8 -23.3765 2.00000
9 -23.3422 2.00000
10 -23.2742 2.00000
11 -23.2063 2.00000
12 -23.1254 2.00000
13 -23.0705 2.00000
14 -23.0090 2.00000
15 -22.8470 2.00000
16 -22.7964 2.00000
17 -22.7181 2.00000
18 -22.3740 2.00000
19 -22.3610 2.00000
20 -22.1717 2.00000
21 -22.1038 2.00000
22 -21.8956 2.00000
23 -21.7283 2.00000
24 -21.6927 2.00000
25 -21.6252 2.00000
26 -21.4021 2.00000
27 -21.3619 2.00000
28 -21.3127 2.00000
29 -21.2473 2.00000
30 -21.2233 2.00000
31 -21.1334 2.00000
32 -21.0266 2.00000
33 -20.8036 2.00000
34 -20.7636 2.00000
35 -20.6896 2.00000
36 -20.6218 2.00000
37 -20.4160 2.00000
38 -17.9734 2.00000
39 -15.0895 2.00000
40 -14.4643 2.00000
41 -13.1842 2.00000
42 -13.0102 2.00000
43 -12.9555 2.00000
44 -12.9164 2.00000
45 -12.8546 2.00000
46 -12.7843 2.00000
47 -12.5775 2.00000
48 -12.5572 2.00000
49 -12.4097 2.00000
50 -12.2534 2.00000
51 -12.1663 2.00000
52 -12.1190 2.00000
53 -11.9828 2.00000
54 -11.9163 2.00000
55 -11.8849 2.00000
56 -11.8152 2.00000
57 -11.7663 2.00000
58 -11.6958 2.00000
59 -11.6518 2.00000
60 -11.6158 2.00000
61 -11.5228 2.00000
62 -11.4826 2.00000
63 -11.4273 2.00000
64 -11.3859 2.00000
65 -11.3109 2.00000
66 -11.2585 2.00000
67 -11.2276 2.00000
68 -11.1944 2.00000
69 -11.1315 2.00000
70 -10.9951 2.00000
71 -10.9361 2.00000
72 -10.8712 2.00000
73 -10.7902 2.00000
74 -10.6811 2.00000
75 -10.5680 2.00000
76 -10.5164 2.00000
77 -10.4680 2.00000
78 -10.4123 2.00000
79 -10.3583 2.00000
80 -10.2698 2.00000
81 -10.2310 2.00000
82 -10.1667 2.00000
83 -10.1145 2.00000
84 -10.0958 2.00000
85 -10.0417 2.00000
86 -10.0106 2.00000
87 -9.9743 2.00000
88 -9.9235 2.00000
89 -9.8979 2.00000
90 -9.8851 2.00000
91 -9.7797 2.00000
92 -9.7431 2.00000
93 -9.6983 2.00000
94 -9.6622 2.00000
95 -9.6303 2.00000
96 -9.5996 2.00000
97 -9.5720 2.00000
98 -9.5477 2.00000
99 -9.5322 2.00000
100 -9.5018 2.00000
101 -9.4685 2.00000
102 -9.4131 2.00000
103 -9.3923 2.00000
104 -9.3350 2.00000
105 -9.2928 2.00000
106 -9.2584 2.00000
107 -9.2349 2.00000
108 -9.2244 2.00000
109 -9.1848 2.00000
110 -9.1540 2.00000
111 -9.0862 2.00000
112 -9.0349 2.00000
113 -9.0058 2.00000
114 -8.9855 2.00000
115 -8.9423 2.00000
116 -8.9078 2.00000
117 -8.8451 2.00000
118 -8.8120 2.00000
119 -8.7854 2.00000
120 -8.7408 2.00000
121 -8.6773 2.00000
122 -8.5987 2.00000
123 -8.5344 2.00000
124 -8.4855 2.00000
125 -8.4630 2.00000
126 -8.3885 2.00000
127 -8.3615 2.00000
128 -8.2936 2.00000
129 -8.2396 2.00000
130 -8.1735 2.00000
131 -8.1470 2.00000
132 -8.1303 2.00000
133 -8.0950 2.00000
134 -8.0809 2.00000
135 -8.0000 2.00000
136 -7.9727 2.00000
137 -7.9299 2.00000
138 -7.9060 2.00000
139 -7.8757 2.00000
140 -7.8275 2.00000
141 -7.7597 2.00000
142 -7.7356 2.00000
143 -7.7247 2.00000
144 -7.7067 2.00000
145 -7.6713 2.00000
146 -7.6224 2.00000
147 -7.5888 2.00000
148 -7.5468 2.00000
149 -7.5277 2.00000
150 -7.4741 2.00000
151 -7.4506 2.00000
152 -7.4341 2.00000
153 -7.3829 2.00000
154 -7.3437 2.00000
155 -7.3023 2.00000
156 -7.2778 2.00000
157 -7.2330 2.00000
158 -7.2094 2.00000
159 -7.1721 2.00000
160 -7.1397 2.00000
161 -7.1074 2.00000
162 -7.0595 2.00000
163 -7.0365 2.00000
164 -7.0194 2.00000
165 -6.9848 2.00000
166 -6.9692 2.00000
167 -6.9506 2.00000
168 -6.8803 2.00000
169 -6.8796 2.00000
170 -6.8609 2.00000
171 -6.8588 2.00000
172 -6.8487 2.00000
173 -6.8311 2.00000
174 -6.7944 2.00000
175 -6.7579 2.00000
176 -6.7179 2.00000
177 -6.6965 2.00000
178 -6.6549 2.00000
179 -6.6199 2.00000
180 -6.5697 2.00000
181 -6.5629 2.00000
182 -6.5305 2.00000
183 -6.4997 2.00000
184 -6.4785 2.00000
185 -6.4569 2.00000
186 -6.4376 2.00000
187 -6.4014 2.00000
188 -6.3822 2.00000
189 -6.3558 2.00000
190 -6.3406 2.00000
191 -6.2879 2.00000
192 -6.2528 2.00000
193 -6.2134 2.00000
194 -6.1555 2.00000
195 -6.1207 2.00000
196 -6.0882 2.00000
197 -6.0125 2.00000
198 -5.9889 2.00000
199 -5.9490 2.00000
200 -5.9087 2.00000
201 -5.8655 2.00000
202 -5.8126 2.00000
203 -5.7877 2.00000
204 -5.7064 2.00000
205 -5.6943 2.00000
206 -5.6228 2.00000
207 -5.5732 2.00000
208 -5.5242 2.00000
209 -5.4923 2.00000
210 -5.4529 2.00000
211 -5.3658 2.00000
212 -5.3216 2.00000
213 -5.2682 2.00000
214 -5.2359 2.00000
215 -5.2011 2.00000
216 -5.1707 2.00000
217 -5.1389 2.00000
218 -5.0754 2.00000
219 -5.0530 2.00000
220 -5.0384 2.00000
221 -5.0056 2.00000
222 -4.9851 2.00000
223 -4.9538 2.00000
224 -4.9421 2.00000
225 -4.8915 2.00000
226 -4.8752 2.00000
227 -4.8313 2.00000
228 -4.8048 2.00000
229 -4.7414 2.00000
230 -4.7148 2.00000
231 -4.6852 2.00000
232 -4.6487 2.00000
233 -4.6162 2.00000
234 -4.5691 2.00000
235 -4.5581 2.00000
236 -4.5385 2.00000
237 -4.4470 2.00000
238 -4.4146 2.00000
239 -4.3771 2.00000
240 -4.3267 2.00000
241 -4.2633 2.00000
242 -4.1951 2.00000
243 -4.1382 2.00000
244 -4.1035 2.00000
245 -4.0500 2.00000
246 -4.0120 2.00000
247 -3.9339 2.00000
248 -3.8926 2.00000
249 -3.8667 2.00000
250 -3.8614 2.00000
251 -3.8243 2.00000
252 -3.7674 2.00000
253 -3.7054 2.00000
254 -3.6611 2.00000
255 -3.6358 2.00000
256 -3.5304 2.00000
257 -3.4936 2.00000
258 -3.4400 2.00000
259 -3.3966 2.00000
260 -3.3376 2.00000
261 -3.3196 2.00000
262 -3.1874 2.00000
263 -3.1531 2.00000
264 -3.0968 2.00000
265 -3.0365 2.00000
266 -2.9926 2.00000
267 -2.9266 2.00000
268 -2.9052 2.00000
269 -2.8746 2.00000
270 -2.8301 2.00000
271 -2.7965 2.00001
272 -2.7568 2.00002
273 -2.6645 2.00033
274 -2.6423 2.00059
275 -2.6370 2.00067
276 -2.6272 2.00086
277 -2.5855 2.00229
278 -2.5539 2.00451
279 -2.5306 2.00714
280 -2.4641 2.02207
281 -2.4485 2.02754
282 -2.3901 2.05296
283 -2.3060 2.06576
284 -2.2705 2.03178
285 -2.2633 2.01996
286 -2.2379 1.96099
287 -2.2065 1.84706
288 -2.1630 1.60784
289 -2.1002 1.12852
290 -2.0777 0.93877
291 -2.0121 0.42670
292 -1.9235 0.01618
293 -1.8813 -0.05383
294 -1.8157 -0.06708
295 -1.7416 -0.03563
296 -1.7086 -0.02299
297 -1.6284 -0.00579
298 -1.6006 -0.00326
299 -1.5883 -0.00249
300 -1.5401 -0.00080
301 -1.5112 -0.00038
302 -1.4718 -0.00013
303 -1.4171 -0.00002
304 -1.3460 -0.00000
305 -1.2894 -0.00000
306 -1.2603 -0.00000
307 -1.1222 -0.00000
308 -1.0648 -0.00000
309 -0.9512 -0.00000
310 -0.8702 -0.00000
311 -0.8034 -0.00000
312 -0.7449 -0.00000
313 -0.6582 -0.00000
314 -0.5903 -0.00000
315 -0.5408 -0.00000
316 -0.4500 -0.00000
317 -0.4184 -0.00000
318 -0.3689 -0.00000
319 -0.3181 -0.00000
320 -0.2613 -0.00000
321 -0.2091 -0.00000
322 -0.1917 -0.00000
323 -0.1531 -0.00000
324 -0.1093 -0.00000
325 -0.0318 -0.00000
326 0.0100 -0.00000
327 0.0501 -0.00000
328 0.0680 -0.00000
329 0.1180 -0.00000
330 0.1693 -0.00000
331 0.2024 -0.00000
332 0.2635 -0.00000
333 0.2930 -0.00000
334 0.3118 -0.00000
335 0.3425 -0.00000
336 0.3660 -0.00000
337 0.4150 -0.00000
338 0.4443 -0.00000
339 0.4612 -0.00000
340 0.4960 -0.00000
341 0.5521 -0.00000
342 0.6164 -0.00000
343 0.6494 -0.00000
344 0.6844 -0.00000
345 0.7176 -0.00000
346 0.7409 -0.00000
347 0.7806 -0.00000
348 0.7892 -0.00000
349 0.8425 -0.00000
350 0.9130 -0.00000
351 0.9498 -0.00000
352 0.9897 -0.00000
353 1.0149 -0.00000
354 1.0188 -0.00000
355 1.0414 -0.00000
356 1.0980 -0.00000
357 1.1224 -0.00000
358 1.1658 -0.00000
359 1.1854 -0.00000
360 1.2316 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2529 2.00000
2 -24.1368 2.00000
3 -23.8715 2.00000
4 -23.7014 2.00000
5 -23.6260 2.00000
6 -23.4714 2.00000
7 -23.4052 2.00000
8 -23.3849 2.00000
9 -23.3191 2.00000
10 -23.2566 2.00000
11 -23.2495 2.00000
12 -23.1316 2.00000
13 -23.0558 2.00000
14 -23.0189 2.00000
15 -22.8522 2.00000
16 -22.7861 2.00000
17 -22.7168 2.00000
18 -22.3745 2.00000
19 -22.3590 2.00000
20 -22.1718 2.00000
21 -22.1037 2.00000
22 -21.8950 2.00000
23 -21.7284 2.00000
24 -21.6940 2.00000
25 -21.6257 2.00000
26 -21.4009 2.00000
27 -21.3689 2.00000
28 -21.3065 2.00000
29 -21.2477 2.00000
30 -21.2182 2.00000
31 -21.1361 2.00000
32 -21.0258 2.00000
33 -20.8072 2.00000
34 -20.7668 2.00000
35 -20.6882 2.00000
36 -20.6197 2.00000
37 -20.4160 2.00000
38 -17.9734 2.00000
39 -15.0895 2.00000
40 -14.4643 2.00000
41 -13.2368 2.00000
42 -13.1420 2.00000
43 -12.9457 2.00000
44 -12.8327 2.00000
45 -12.6720 2.00000
46 -12.5881 2.00000
47 -12.5558 2.00000
48 -12.4900 2.00000
49 -12.4458 2.00000
50 -12.3388 2.00000
51 -12.3011 2.00000
52 -12.2258 2.00000
53 -12.1195 2.00000
54 -12.0001 2.00000
55 -11.9127 2.00000
56 -11.8562 2.00000
57 -11.7662 2.00000
58 -11.7091 2.00000
59 -11.6509 2.00000
60 -11.5586 2.00000
61 -11.5149 2.00000
62 -11.4871 2.00000
63 -11.4103 2.00000
64 -11.3454 2.00000
65 -11.2925 2.00000
66 -11.2585 2.00000
67 -11.1423 2.00000
68 -11.0748 2.00000
69 -11.0513 2.00000
70 -11.0219 2.00000
71 -10.9813 2.00000
72 -10.9037 2.00000
73 -10.8003 2.00000
74 -10.7045 2.00000
75 -10.5934 2.00000
76 -10.4721 2.00000
77 -10.4622 2.00000
78 -10.4026 2.00000
79 -10.3427 2.00000
80 -10.3134 2.00000
81 -10.2489 2.00000
82 -10.2073 2.00000
83 -10.1738 2.00000
84 -10.0927 2.00000
85 -10.0464 2.00000
86 -9.9907 2.00000
87 -9.9386 2.00000
88 -9.9169 2.00000
89 -9.8352 2.00000
90 -9.8137 2.00000
91 -9.7618 2.00000
92 -9.7372 2.00000
93 -9.7285 2.00000
94 -9.6603 2.00000
95 -9.6333 2.00000
96 -9.5711 2.00000
97 -9.5357 2.00000
98 -9.5114 2.00000
99 -9.4940 2.00000
100 -9.4626 2.00000
101 -9.4321 2.00000
102 -9.4097 2.00000
103 -9.3884 2.00000
104 -9.3693 2.00000
105 -9.3404 2.00000
106 -9.2797 2.00000
107 -9.2376 2.00000
108 -9.1936 2.00000
109 -9.1316 2.00000
110 -9.1009 2.00000
111 -9.0881 2.00000
112 -9.0404 2.00000
113 -8.9961 2.00000
114 -8.9678 2.00000
115 -8.9084 2.00000
116 -8.8791 2.00000
117 -8.8507 2.00000
118 -8.8081 2.00000
119 -8.8019 2.00000
120 -8.7202 2.00000
121 -8.6756 2.00000
122 -8.6182 2.00000
123 -8.5820 2.00000
124 -8.5572 2.00000
125 -8.5014 2.00000
126 -8.4288 2.00000
127 -8.4066 2.00000
128 -8.3820 2.00000
129 -8.3416 2.00000
130 -8.2744 2.00000
131 -8.2247 2.00000
132 -8.1542 2.00000
133 -8.1123 2.00000
134 -8.0514 2.00000
135 -8.0263 2.00000
136 -8.0037 2.00000
137 -7.9505 2.00000
138 -7.9146 2.00000
139 -7.8727 2.00000
140 -7.8401 2.00000
141 -7.8203 2.00000
142 -7.8032 2.00000
143 -7.7595 2.00000
144 -7.7457 2.00000
145 -7.6917 2.00000
146 -7.6350 2.00000
147 -7.6071 2.00000
148 -7.5366 2.00000
149 -7.5228 2.00000
150 -7.4930 2.00000
151 -7.4777 2.00000
152 -7.4482 2.00000
153 -7.3986 2.00000
154 -7.3852 2.00000
155 -7.2962 2.00000
156 -7.2465 2.00000
157 -7.1952 2.00000
158 -7.1739 2.00000
159 -7.1429 2.00000
160 -7.1313 2.00000
161 -7.1057 2.00000
162 -7.0573 2.00000
163 -7.0108 2.00000
164 -6.9770 2.00000
165 -6.9486 2.00000
166 -6.9268 2.00000
167 -6.8824 2.00000
168 -6.8803 2.00000
169 -6.8666 2.00000
170 -6.8609 2.00000
171 -6.8488 2.00000
172 -6.8315 2.00000
173 -6.8036 2.00000
174 -6.7714 2.00000
175 -6.7084 2.00000
176 -6.6945 2.00000
177 -6.6506 2.00000
178 -6.6355 2.00000
179 -6.6238 2.00000
180 -6.6026 2.00000
181 -6.5617 2.00000
182 -6.4965 2.00000
183 -6.4750 2.00000
184 -6.4347 2.00000
185 -6.4152 2.00000
186 -6.3834 2.00000
187 -6.3656 2.00000
188 -6.3407 2.00000
189 -6.3239 2.00000
190 -6.2907 2.00000
191 -6.2425 2.00000
192 -6.1745 2.00000
193 -6.1585 2.00000
194 -6.1238 2.00000
195 -6.0709 2.00000
196 -6.0312 2.00000
197 -5.9950 2.00000
198 -5.9842 2.00000
199 -5.9647 2.00000
200 -5.9039 2.00000
201 -5.8696 2.00000
202 -5.8485 2.00000
203 -5.8035 2.00000
204 -5.7742 2.00000
205 -5.7295 2.00000
206 -5.7079 2.00000
207 -5.6665 2.00000
208 -5.6341 2.00000
209 -5.6082 2.00000
210 -5.5538 2.00000
211 -5.5005 2.00000
212 -5.3723 2.00000
213 -5.3271 2.00000
214 -5.2281 2.00000
215 -5.1656 2.00000
216 -5.1468 2.00000
217 -5.1264 2.00000
218 -5.0709 2.00000
219 -5.0369 2.00000
220 -5.0112 2.00000
221 -4.9522 2.00000
222 -4.8985 2.00000
223 -4.8831 2.00000
224 -4.8330 2.00000
225 -4.8069 2.00000
226 -4.7601 2.00000
227 -4.7279 2.00000
228 -4.7133 2.00000
229 -4.6910 2.00000
230 -4.6516 2.00000
231 -4.6245 2.00000
232 -4.5580 2.00000
233 -4.5335 2.00000
234 -4.5262 2.00000
235 -4.4640 2.00000
236 -4.4324 2.00000
237 -4.4149 2.00000
238 -4.3628 2.00000
239 -4.3486 2.00000
240 -4.3346 2.00000
241 -4.2888 2.00000
242 -4.2559 2.00000
243 -4.2352 2.00000
244 -4.2163 2.00000
245 -4.1910 2.00000
246 -4.1559 2.00000
247 -4.1168 2.00000
248 -4.0887 2.00000
249 -4.0615 2.00000
250 -4.0141 2.00000
251 -3.9513 2.00000
252 -3.8550 2.00000
253 -3.8227 2.00000
254 -3.7069 2.00000
255 -3.6541 2.00000
256 -3.5258 2.00000
257 -3.4895 2.00000
258 -3.4716 2.00000
259 -3.4111 2.00000
260 -3.2793 2.00000
261 -3.2268 2.00000
262 -3.1439 2.00000
263 -3.0952 2.00000
264 -3.0501 2.00000
265 -3.0333 2.00000
266 -2.9984 2.00000
267 -2.8875 2.00000
268 -2.8492 2.00000
269 -2.8364 2.00000
270 -2.8247 2.00000
271 -2.7513 2.00003
272 -2.7392 2.00004
273 -2.6951 2.00014
274 -2.6524 2.00045
275 -2.6357 2.00069
276 -2.5899 2.00207
277 -2.5643 2.00363
278 -2.5498 2.00490
279 -2.5067 2.01108
280 -2.4699 2.02024
281 -2.4568 2.02454
282 -2.4395 2.03099
283 -2.4102 2.04373
284 -2.3802 2.05738
285 -2.3343 2.07077
286 -2.3068 2.06612
287 -2.2955 2.05956
288 -2.2288 1.93288
289 -2.1461 1.49152
290 -2.1160 1.25907
291 -1.9119 -0.00989
292 -1.8280 -0.06990
293 -1.7655 -0.04639
294 -1.7160 -0.02553
295 -1.6673 -0.01189
296 -1.6104 -0.00401
297 -1.5848 -0.00231
298 -1.5441 -0.00089
299 -1.5128 -0.00040
300 -1.4852 -0.00019
301 -1.4512 -0.00007
302 -1.4041 -0.00002
303 -1.3271 -0.00000
304 -1.2677 -0.00000
305 -1.2356 -0.00000
306 -1.1584 -0.00000
307 -1.1160 -0.00000
308 -1.0803 -0.00000
309 -1.0059 -0.00000
310 -0.9667 -0.00000
311 -0.8578 -0.00000
312 -0.7950 -0.00000
313 -0.7473 -0.00000
314 -0.7243 -0.00000
315 -0.6421 -0.00000
316 -0.5159 -0.00000
317 -0.4391 -0.00000
318 -0.3721 -0.00000
319 -0.3438 -0.00000
320 -0.2705 -0.00000
321 -0.2646 -0.00000
322 -0.2295 -0.00000
323 -0.1798 -0.00000
324 -0.0963 -0.00000
325 -0.0614 -0.00000
326 -0.0074 -0.00000
327 0.0132 -0.00000
328 0.0818 -0.00000
329 0.1310 -0.00000
330 0.1640 -0.00000
331 0.2070 -0.00000
332 0.2334 -0.00000
333 0.2513 -0.00000
334 0.2929 -0.00000
335 0.3038 -0.00000
336 0.3496 -0.00000
337 0.3760 -0.00000
338 0.4237 -0.00000
339 0.4776 -0.00000
340 0.5352 -0.00000
341 0.5708 -0.00000
342 0.5963 -0.00000
343 0.6293 -0.00000
344 0.6658 -0.00000
345 0.6915 -0.00000
346 0.7258 -0.00000
347 0.7479 -0.00000
348 0.7834 -0.00000
349 0.7999 -0.00000
350 0.8376 -0.00000
351 0.9026 -0.00000
352 0.9257 -0.00000
353 0.9542 -0.00000
354 1.0043 -0.00000
355 1.0265 -0.00000
356 1.0528 -0.00000
357 1.0950 -0.00000
358 1.1496 -0.00000
359 1.1741 -0.00000
360 1.2372 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2513 2.00000
2 -24.1388 2.00000
3 -23.8694 2.00000
4 -23.7002 2.00000
5 -23.6271 2.00000
6 -23.4827 2.00000
7 -23.4050 2.00000
8 -23.3773 2.00000
9 -23.3342 2.00000
10 -23.2758 2.00000
11 -23.2065 2.00000
12 -23.1293 2.00000
13 -23.0662 2.00000
14 -23.0100 2.00000
15 -22.8469 2.00000
16 -22.7971 2.00000
17 -22.7178 2.00000
18 -22.3739 2.00000
19 -22.3609 2.00000
20 -22.1717 2.00000
21 -22.1039 2.00000
22 -21.8956 2.00000
23 -21.7283 2.00000
24 -21.6928 2.00000
25 -21.6251 2.00000
26 -21.4021 2.00000
27 -21.3618 2.00000
28 -21.3127 2.00000
29 -21.2475 2.00000
30 -21.2231 2.00000
31 -21.1333 2.00000
32 -21.0266 2.00000
33 -20.8036 2.00000
34 -20.7636 2.00000
35 -20.6896 2.00000
36 -20.6218 2.00000
37 -20.4160 2.00000
38 -17.9734 2.00000
39 -15.0895 2.00000
40 -14.4643 2.00000
41 -13.1484 2.00000
42 -13.0943 2.00000
43 -12.9632 2.00000
44 -12.9169 2.00000
45 -12.7665 2.00000
46 -12.7193 2.00000
47 -12.6534 2.00000
48 -12.6013 2.00000
49 -12.3980 2.00000
50 -12.2721 2.00000
51 -12.1422 2.00000
52 -12.0753 2.00000
53 -12.0017 2.00000
54 -11.9521 2.00000
55 -11.8896 2.00000
56 -11.8250 2.00000
57 -11.7685 2.00000
58 -11.6722 2.00000
59 -11.6142 2.00000
60 -11.5635 2.00000
61 -11.5261 2.00000
62 -11.5063 2.00000
63 -11.4783 2.00000
64 -11.4161 2.00000
65 -11.3361 2.00000
66 -11.2930 2.00000
67 -11.2232 2.00000
68 -11.1831 2.00000
69 -11.0211 2.00000
70 -10.9784 2.00000
71 -10.9333 2.00000
72 -10.8644 2.00000
73 -10.7795 2.00000
74 -10.7376 2.00000
75 -10.5981 2.00000
76 -10.5262 2.00000
77 -10.4659 2.00000
78 -10.3822 2.00000
79 -10.3310 2.00000
80 -10.2716 2.00000
81 -10.2421 2.00000
82 -10.1759 2.00000
83 -10.1284 2.00000
84 -10.1028 2.00000
85 -10.0592 2.00000
86 -10.0205 2.00000
87 -9.9955 2.00000
88 -9.9242 2.00000
89 -9.8926 2.00000
90 -9.8718 2.00000
91 -9.7639 2.00000
92 -9.7534 2.00000
93 -9.6999 2.00000
94 -9.6659 2.00000
95 -9.6352 2.00000
96 -9.6148 2.00000
97 -9.5686 2.00000
98 -9.5441 2.00000
99 -9.5139 2.00000
100 -9.4777 2.00000
101 -9.4587 2.00000
102 -9.4136 2.00000
103 -9.3896 2.00000
104 -9.3373 2.00000
105 -9.3033 2.00000
106 -9.2463 2.00000
107 -9.2378 2.00000
108 -9.2012 2.00000
109 -9.1812 2.00000
110 -9.1493 2.00000
111 -9.0902 2.00000
112 -9.0513 2.00000
113 -9.0191 2.00000
114 -8.9807 2.00000
115 -8.9424 2.00000
116 -8.8979 2.00000
117 -8.8686 2.00000
118 -8.8127 2.00000
119 -8.7808 2.00000
120 -8.7183 2.00000
121 -8.6607 2.00000
122 -8.5741 2.00000
123 -8.5580 2.00000
124 -8.4936 2.00000
125 -8.4632 2.00000
126 -8.3941 2.00000
127 -8.3493 2.00000
128 -8.3139 2.00000
129 -8.2771 2.00000
130 -8.2019 2.00000
131 -8.1572 2.00000
132 -8.1227 2.00000
133 -8.0852 2.00000
134 -8.0436 2.00000
135 -8.0163 2.00000
136 -7.9540 2.00000
137 -7.9366 2.00000
138 -7.9145 2.00000
139 -7.8463 2.00000
140 -7.8137 2.00000
141 -7.7781 2.00000
142 -7.7428 2.00000
143 -7.7252 2.00000
144 -7.6959 2.00000
145 -7.6413 2.00000
146 -7.6110 2.00000
147 -7.5940 2.00000
148 -7.5618 2.00000
149 -7.5354 2.00000
150 -7.4926 2.00000
151 -7.4505 2.00000
152 -7.4174 2.00000
153 -7.3821 2.00000
154 -7.3647 2.00000
155 -7.2863 2.00000
156 -7.2657 2.00000
157 -7.2508 2.00000
158 -7.2066 2.00000
159 -7.1798 2.00000
160 -7.1346 2.00000
161 -7.0827 2.00000
162 -7.0623 2.00000
163 -7.0374 2.00000
164 -6.9993 2.00000
165 -6.9851 2.00000
166 -6.9433 2.00000
167 -6.9311 2.00000
168 -6.8877 2.00000
169 -6.8803 2.00000
170 -6.8694 2.00000
171 -6.8609 2.00000
172 -6.8487 2.00000
173 -6.8241 2.00000
174 -6.8135 2.00000
175 -6.7788 2.00000
176 -6.7293 2.00000
177 -6.6813 2.00000
178 -6.6711 2.00000
179 -6.6495 2.00000
180 -6.6149 2.00000
181 -6.5575 2.00000
182 -6.5460 2.00000
183 -6.5095 2.00000
184 -6.4970 2.00000
185 -6.4616 2.00000
186 -6.4289 2.00000
187 -6.4073 2.00000
188 -6.3814 2.00000
189 -6.3581 2.00000
190 -6.3312 2.00000
191 -6.2805 2.00000
192 -6.2542 2.00000
193 -6.2021 2.00000
194 -6.1811 2.00000
195 -6.1369 2.00000
196 -6.0695 2.00000
197 -6.0081 2.00000
198 -5.9553 2.00000
199 -5.9010 2.00000
200 -5.8901 2.00000
201 -5.8626 2.00000
202 -5.8289 2.00000
203 -5.7733 2.00000
204 -5.7436 2.00000
205 -5.7207 2.00000
206 -5.6746 2.00000
207 -5.6057 2.00000
208 -5.5779 2.00000
209 -5.5039 2.00000
210 -5.3714 2.00000
211 -5.3381 2.00000
212 -5.3220 2.00000
213 -5.2622 2.00000
214 -5.2055 2.00000
215 -5.1907 2.00000
216 -5.1646 2.00000
217 -5.1204 2.00000
218 -5.0759 2.00000
219 -5.0486 2.00000
220 -5.0090 2.00000
221 -4.9939 2.00000
222 -4.9597 2.00000
223 -4.9282 2.00000
224 -4.8910 2.00000
225 -4.8753 2.00000
226 -4.8332 2.00000
227 -4.8167 2.00000
228 -4.7809 2.00000
229 -4.7599 2.00000
230 -4.7291 2.00000
231 -4.6901 2.00000
232 -4.6417 2.00000
233 -4.5731 2.00000
234 -4.5574 2.00000
235 -4.5042 2.00000
236 -4.4768 2.00000
237 -4.4583 2.00000
238 -4.4170 2.00000
239 -4.3613 2.00000
240 -4.3515 2.00000
241 -4.2885 2.00000
242 -4.2365 2.00000
243 -4.2152 2.00000
244 -4.1625 2.00000
245 -4.1296 2.00000
246 -4.1048 2.00000
247 -4.0349 2.00000
248 -4.0174 2.00000
249 -3.9461 2.00000
250 -3.8948 2.00000
251 -3.8276 2.00000
252 -3.7487 2.00000
253 -3.7038 2.00000
254 -3.5938 2.00000
255 -3.5589 2.00000
256 -3.4898 2.00000
257 -3.4586 2.00000
258 -3.4060 2.00000
259 -3.3576 2.00000
260 -3.3204 2.00000
261 -3.2972 2.00000
262 -3.1663 2.00000
263 -3.1334 2.00000
264 -3.0960 2.00000
265 -3.0586 2.00000
266 -2.9883 2.00000
267 -2.9685 2.00000
268 -2.9220 2.00000
269 -2.8622 2.00000
270 -2.8333 2.00000
271 -2.7493 2.00003
272 -2.7350 2.00004
273 -2.6952 2.00014
274 -2.6666 2.00031
275 -2.6419 2.00059
276 -2.5930 2.00193
277 -2.5877 2.00218
278 -2.5426 2.00566
279 -2.5141 2.00971
280 -2.4735 2.01915
281 -2.4566 2.02460
282 -2.3961 2.05021
283 -2.3806 2.05721
284 -2.3195 2.07001
285 -2.2923 2.05704
286 -2.2281 1.93058
287 -2.1733 1.67282
288 -2.1265 1.34345
289 -2.0986 1.11544
290 -2.0689 0.86436
291 -2.0230 0.50246
292 -1.9831 0.24964
293 -1.9347 0.04698
294 -1.8414 -0.07090
295 -1.7139 -0.02480
296 -1.6502 -0.00877
297 -1.6170 -0.00459
298 -1.5583 -0.00125
299 -1.5266 -0.00057
300 -1.5003 -0.00028
301 -1.4785 -0.00016
302 -1.4041 -0.00002
303 -1.3694 -0.00001
304 -1.2925 -0.00000
305 -1.2340 -0.00000
306 -1.1838 -0.00000
307 -1.1568 -0.00000
308 -1.0821 -0.00000
309 -0.9694 -0.00000
310 -0.9408 -0.00000
311 -0.8953 -0.00000
312 -0.8160 -0.00000
313 -0.7495 -0.00000
314 -0.6722 -0.00000
315 -0.5261 -0.00000
316 -0.4868 -0.00000
317 -0.4216 -0.00000
318 -0.3146 -0.00000
319 -0.2991 -0.00000
320 -0.2639 -0.00000
321 -0.1900 -0.00000
322 -0.1138 -0.00000
323 -0.1054 -0.00000
324 -0.0647 -0.00000
325 -0.0368 -0.00000
326 0.0259 -0.00000
327 0.0598 -0.00000
328 0.0801 -0.00000
329 0.1402 -0.00000
330 0.1684 -0.00000
331 0.2279 -0.00000
332 0.2352 -0.00000
333 0.3091 -0.00000
334 0.3408 -0.00000
335 0.3852 -0.00000
336 0.4103 -0.00000
337 0.4531 -0.00000
338 0.4751 -0.00000
339 0.4883 -0.00000
340 0.5137 -0.00000
341 0.5572 -0.00000
342 0.5737 -0.00000
343 0.5989 -0.00000
344 0.6128 -0.00000
345 0.6672 -0.00000
346 0.7068 -0.00000
347 0.7188 -0.00000
348 0.7601 -0.00000
349 0.8157 -0.00000
350 0.8282 -0.00000
351 0.8751 -0.00000
352 0.8959 -0.00000
353 0.9337 -0.00000
354 0.9866 -0.00000
355 1.0030 -0.00000
356 1.0360 -0.00000
357 1.0915 -0.00000
358 1.1171 -0.00000
359 1.1570 -0.00000
360 1.1856 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2513 2.00000
2 -24.1388 2.00000
3 -23.8694 2.00000
4 -23.7000 2.00000
5 -23.6274 2.00000
6 -23.4820 2.00000
7 -23.4090 2.00000
8 -23.3753 2.00000
9 -23.3280 2.00000
10 -23.2814 2.00000
11 -23.2062 2.00000
12 -23.1288 2.00000
13 -23.0662 2.00000
14 -23.0099 2.00000
15 -22.8467 2.00000
16 -22.7976 2.00000
17 -22.7176 2.00000
18 -22.3740 2.00000
19 -22.3609 2.00000
20 -22.1717 2.00000
21 -22.1039 2.00000
22 -21.8956 2.00000
23 -21.7283 2.00000
24 -21.6928 2.00000
25 -21.6251 2.00000
26 -21.4021 2.00000
27 -21.3619 2.00000
28 -21.3126 2.00000
29 -21.2477 2.00000
30 -21.2230 2.00000
31 -21.1334 2.00000
32 -21.0266 2.00000
33 -20.8035 2.00000
34 -20.7637 2.00000
35 -20.6895 2.00000
36 -20.6218 2.00000
37 -20.4160 2.00000
38 -17.9734 2.00000
39 -15.0895 2.00000
40 -14.4643 2.00000
41 -13.1763 2.00000
42 -13.0345 2.00000
43 -12.9536 2.00000
44 -12.8872 2.00000
45 -12.8548 2.00000
46 -12.8210 2.00000
47 -12.6062 2.00000
48 -12.4221 2.00000
49 -12.4053 2.00000
50 -12.3409 2.00000
51 -12.1847 2.00000
52 -12.1148 2.00000
53 -11.9840 2.00000
54 -11.9390 2.00000
55 -11.8884 2.00000
56 -11.8157 2.00000
57 -11.7622 2.00000
58 -11.6800 2.00000
59 -11.6362 2.00000
60 -11.5812 2.00000
61 -11.5149 2.00000
62 -11.5145 2.00000
63 -11.4158 2.00000
64 -11.3738 2.00000
65 -11.3385 2.00000
66 -11.3048 2.00000
67 -11.2238 2.00000
68 -11.2003 2.00000
69 -11.0748 2.00000
70 -11.0358 2.00000
71 -10.9144 2.00000
72 -10.8389 2.00000
73 -10.7233 2.00000
74 -10.6304 2.00000
75 -10.5938 2.00000
76 -10.5793 2.00000
77 -10.4896 2.00000
78 -10.4136 2.00000
79 -10.3517 2.00000
80 -10.3135 2.00000
81 -10.2541 2.00000
82 -10.1905 2.00000
83 -10.1352 2.00000
84 -10.1041 2.00000
85 -10.0614 2.00000
86 -10.0043 2.00000
87 -9.9697 2.00000
88 -9.9251 2.00000
89 -9.8950 2.00000
90 -9.8488 2.00000
91 -9.7772 2.00000
92 -9.7133 2.00000
93 -9.6979 2.00000
94 -9.6544 2.00000
95 -9.6300 2.00000
96 -9.6037 2.00000
97 -9.5716 2.00000
98 -9.5462 2.00000
99 -9.5028 2.00000
100 -9.4888 2.00000
101 -9.4585 2.00000
102 -9.4249 2.00000
103 -9.3874 2.00000
104 -9.3430 2.00000
105 -9.3069 2.00000
106 -9.2634 2.00000
107 -9.2358 2.00000
108 -9.1975 2.00000
109 -9.1764 2.00000
110 -9.1311 2.00000
111 -9.0858 2.00000
112 -9.0475 2.00000
113 -9.0187 2.00000
114 -8.9858 2.00000
115 -8.9472 2.00000
116 -8.9157 2.00000
117 -8.8786 2.00000
118 -8.8207 2.00000
119 -8.7782 2.00000
120 -8.7393 2.00000
121 -8.6615 2.00000
122 -8.6069 2.00000
123 -8.5386 2.00000
124 -8.4865 2.00000
125 -8.4130 2.00000
126 -8.3846 2.00000
127 -8.3460 2.00000
128 -8.2957 2.00000
129 -8.2644 2.00000
130 -8.2141 2.00000
131 -8.1919 2.00000
132 -8.1443 2.00000
133 -8.0911 2.00000
134 -8.0430 2.00000
135 -7.9880 2.00000
136 -7.9780 2.00000
137 -7.9466 2.00000
138 -7.9080 2.00000
139 -7.8593 2.00000
140 -7.8066 2.00000
141 -7.7590 2.00000
142 -7.7433 2.00000
143 -7.7263 2.00000
144 -7.7120 2.00000
145 -7.6455 2.00000
146 -7.6259 2.00000
147 -7.5963 2.00000
148 -7.5414 2.00000
149 -7.5168 2.00000
150 -7.4613 2.00000
151 -7.4374 2.00000
152 -7.4184 2.00000
153 -7.3984 2.00000
154 -7.3586 2.00000
155 -7.3057 2.00000
156 -7.2793 2.00000
157 -7.2351 2.00000
158 -7.2054 2.00000
159 -7.1887 2.00000
160 -7.1379 2.00000
161 -7.1005 2.00000
162 -7.0580 2.00000
163 -7.0342 2.00000
164 -7.0029 2.00000
165 -6.9637 2.00000
166 -6.9374 2.00000
167 -6.9263 2.00000
168 -6.9045 2.00000
169 -6.8803 2.00000
170 -6.8735 2.00000
171 -6.8609 2.00000
172 -6.8487 2.00000
173 -6.8380 2.00000
174 -6.8171 2.00000
175 -6.7567 2.00000
176 -6.7330 2.00000
177 -6.7038 2.00000
178 -6.6528 2.00000
179 -6.6362 2.00000
180 -6.6130 2.00000
181 -6.5650 2.00000
182 -6.5456 2.00000
183 -6.5291 2.00000
184 -6.4925 2.00000
185 -6.4553 2.00000
186 -6.4356 2.00000
187 -6.4036 2.00000
188 -6.3819 2.00000
189 -6.3688 2.00000
190 -6.3396 2.00000
191 -6.2781 2.00000
192 -6.2391 2.00000
193 -6.2178 2.00000
194 -6.1805 2.00000
195 -6.0960 2.00000
196 -6.0272 2.00000
197 -6.0107 2.00000
198 -5.9637 2.00000
199 -5.9271 2.00000
200 -5.9116 2.00000
201 -5.8757 2.00000
202 -5.8179 2.00000
203 -5.7881 2.00000
204 -5.7665 2.00000
205 -5.7011 2.00000
206 -5.6627 2.00000
207 -5.6261 2.00000
208 -5.5869 2.00000
209 -5.4923 2.00000
210 -5.3692 2.00000
211 -5.3571 2.00000
212 -5.3016 2.00000
213 -5.2426 2.00000
214 -5.2032 2.00000
215 -5.1771 2.00000
216 -5.1451 2.00000
217 -5.1162 2.00000
218 -5.0553 2.00000
219 -5.0376 2.00000
220 -5.0239 2.00000
221 -5.0000 2.00000
222 -4.9550 2.00000
223 -4.9359 2.00000
224 -4.8964 2.00000
225 -4.8769 2.00000
226 -4.8436 2.00000
227 -4.8059 2.00000
228 -4.7906 2.00000
229 -4.7406 2.00000
230 -4.7054 2.00000
231 -4.6762 2.00000
232 -4.6152 2.00000
233 -4.5917 2.00000
234 -4.5593 2.00000
235 -4.5415 2.00000
236 -4.5059 2.00000
237 -4.4737 2.00000
238 -4.4306 2.00000
239 -4.3984 2.00000
240 -4.3841 2.00000
241 -4.3289 2.00000
242 -4.2845 2.00000
243 -4.2248 2.00000
244 -4.1934 2.00000
245 -4.1032 2.00000
246 -4.0612 2.00000
247 -4.0036 2.00000
248 -3.9491 2.00000
249 -3.9138 2.00000
250 -3.8512 2.00000
251 -3.8083 2.00000
252 -3.7543 2.00000
253 -3.7087 2.00000
254 -3.6230 2.00000
255 -3.5407 2.00000
256 -3.4923 2.00000
257 -3.4794 2.00000
258 -3.4106 2.00000
259 -3.3834 2.00000
260 -3.3217 2.00000
261 -3.2300 2.00000
262 -3.1623 2.00000
263 -3.1348 2.00000
264 -3.1050 2.00000
265 -3.0606 2.00000
266 -3.0176 2.00000
267 -2.9766 2.00000
268 -2.9286 2.00000
269 -2.8651 2.00000
270 -2.8050 2.00000
271 -2.7730 2.00001
272 -2.7470 2.00003
273 -2.7028 2.00011
274 -2.6620 2.00035
275 -2.6463 2.00053
276 -2.6245 2.00092
277 -2.5922 2.00197
278 -2.5614 2.00385
279 -2.5119 2.01010
280 -2.4855 2.01585
281 -2.4129 2.04249
282 -2.3610 2.06495
283 -2.3355 2.07068
284 -2.3105 2.06761
285 -2.2882 2.05347
286 -2.2615 2.01657
287 -2.2222 1.90997
288 -2.1240 1.32342
289 -2.1086 1.19826
290 -2.0597 0.78847
291 -2.0070 0.39283
292 -1.9119 -0.00985
293 -1.8599 -0.06746
294 -1.8188 -0.06794
295 -1.7705 -0.04868
296 -1.6858 -0.01621
297 -1.6578 -0.01007
298 -1.5965 -0.00298
299 -1.5621 -0.00137
300 -1.5359 -0.00072
301 -1.4873 -0.00020
302 -1.4283 -0.00004
303 -1.3792 -0.00001
304 -1.3537 -0.00000
305 -1.2569 -0.00000
306 -1.1663 -0.00000
307 -1.0713 -0.00000
308 -1.0487 -0.00000
309 -0.9685 -0.00000
310 -0.9173 -0.00000
311 -0.8392 -0.00000
312 -0.7165 -0.00000
313 -0.6827 -0.00000
314 -0.6442 -0.00000
315 -0.5609 -0.00000
316 -0.5277 -0.00000
317 -0.4803 -0.00000
318 -0.3799 -0.00000
319 -0.3275 -0.00000
320 -0.2125 -0.00000
321 -0.1798 -0.00000
322 -0.1546 -0.00000
323 -0.1010 -0.00000
324 -0.0650 -0.00000
325 0.0075 -0.00000
326 0.0237 -0.00000
327 0.0342 -0.00000
328 0.0840 -0.00000
329 0.1255 -0.00000
330 0.1838 -0.00000
331 0.2182 -0.00000
332 0.2478 -0.00000
333 0.2678 -0.00000
334 0.3244 -0.00000
335 0.3454 -0.00000
336 0.3767 -0.00000
337 0.3991 -0.00000
338 0.4453 -0.00000
339 0.4821 -0.00000
340 0.5240 -0.00000
341 0.5595 -0.00000
342 0.6134 -0.00000
343 0.6332 -0.00000
344 0.6521 -0.00000
345 0.6708 -0.00000
346 0.7268 -0.00000
347 0.7561 -0.00000
348 0.7850 -0.00000
349 0.8395 -0.00000
350 0.8510 -0.00000
351 0.8996 -0.00000
352 0.9248 -0.00000
353 0.9441 -0.00000
354 0.9923 -0.00000
355 1.0177 -0.00000
356 1.0296 -0.00000
357 1.0749 -0.00000
358 1.1165 -0.00000
359 1.1333 -0.00000
360 1.1778 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.483 27.189 0.003 0.019 0.000 0.006 0.036 0.001
27.189 37.948 0.004 0.027 0.001 0.008 0.050 0.001
0.003 0.004 4.329 0.000 -0.002 8.076 0.000 -0.003
0.019 0.027 0.000 4.327 -0.000 0.000 8.072 -0.000
0.000 0.001 -0.002 -0.000 4.324 -0.003 -0.000 8.067
0.006 0.008 8.076 0.000 -0.003 15.075 0.000 -0.006
0.036 0.050 0.000 8.072 -0.000 0.000 15.067 -0.000
0.001 0.001 -0.003 -0.000 8.067 -0.006 -0.000 15.058
total augmentation occupancy for first ion, spin component: 1
7.145 -3.343 -1.138 2.059 0.092 0.435 -0.802 -0.039
-3.343 1.885 0.744 -1.589 -0.045 -0.256 0.550 0.022
-1.138 0.744 2.867 -0.639 -0.507 -0.809 0.212 0.263
2.059 -1.589 -0.639 4.131 -0.115 0.205 -1.221 0.058
0.092 -0.045 -0.507 -0.115 3.347 0.266 0.059 -0.851
0.435 -0.256 -0.809 0.205 0.266 0.252 -0.073 -0.104
-0.802 0.550 0.212 -1.221 0.059 -0.073 0.385 -0.022
-0.039 0.022 0.263 0.058 -0.851 -0.104 -0.022 0.243
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185937.81924184272.21180************ -20.91556 64.36710 17.14788
Hartree190160.96623188992.35994************ -129.08890 65.19180 61.65403
E(xc) -2229.85812 -2227.96538 -2228.18997 -1.18057 -0.02324 -0.51335
Local ************************374227.96519 103.09243 -125.54558 -89.70556
n-local 1994.94863 1880.09499 1953.45002 39.26472 0.65595 2.03311
augment -162.42194 -149.66955 -174.50983 -5.79502 -0.28082 0.95322
Kinetic 7522.35945 7425.19697 7392.81999 18.97904 -0.81598 28.79820
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.7959478 -8.9680609 -4.2986925 4.3561398 3.5492221 20.3675150
in kB 2.2038263 -1.8306913 -0.8775118 0.8892388 0.7245190 4.1577141
external PRESSURE = -0.1681256 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.146E+01 -.421E+02 0.190E+03 -.119E+01 0.402E+02 -.195E+03 -.621E+00 0.194E+01 0.561E+01 0.155E-02 -.274E-02 -.121E-03
-.444E+01 0.301E+02 0.185E+03 0.420E+01 -.267E+02 -.191E+03 0.208E+00 -.561E+01 0.644E+01 -.821E-03 -.240E-02 -.182E-02
0.390E+00 -.362E+01 0.410E+03 -.276E+00 0.366E+01 -.411E+03 -.771E-01 -.297E-01 0.144E+01 0.387E-03 0.391E-02 0.204E-02
0.232E+01 -.111E+01 0.413E+03 -.247E+01 0.139E+01 -.414E+03 0.104E+00 -.135E+00 0.120E+01 0.150E-04 0.214E-02 0.156E-02
0.770E+00 0.178E+01 0.300E+03 -.756E+00 -.177E+01 -.299E+03 0.222E+00 -.453E+00 -.109E+01 0.116E-03 -.123E-02 0.468E-03
0.153E+01 -.579E+01 0.166E+03 -.238E+01 0.599E+01 -.172E+03 0.953E-01 -.819E+00 0.521E+01 -.743E-04 0.310E-02 0.351E-03
0.117E+01 -.206E+01 0.519E+03 -.118E+01 0.213E+01 -.522E+03 0.392E-01 -.103E+00 0.249E+01 0.600E-04 0.294E-02 0.196E-02
-.129E+01 -.429E+02 0.197E+03 0.193E+01 0.435E+02 -.203E+03 -.107E+01 -.198E+01 0.704E+01 0.294E-03 0.307E-02 0.507E-02
-.740E+01 -.358E+01 0.426E+03 0.734E+01 0.354E+01 -.427E+03 0.147E+00 0.123E+00 0.142E+01 0.700E-04 0.295E-02 0.313E-02
0.198E+01 -.618E+01 0.417E+03 -.191E+01 0.601E+01 -.418E+03 -.111E+00 0.200E+00 0.114E+01 0.122E-04 0.414E-02 0.279E-02
-.397E+01 -.115E+02 0.290E+03 0.339E+01 0.112E+02 -.289E+03 0.661E+00 0.108E+00 -.460E-01 -.359E-05 0.428E-02 0.298E-02
0.810E+01 -.465E+01 0.173E+03 -.787E+01 0.353E+01 -.180E+03 -.579E+00 0.142E+01 0.684E+01 0.509E-04 0.122E-02 0.533E-02
-.192E+01 -.337E+01 0.525E+03 0.211E+01 0.306E+01 -.527E+03 -.129E+00 0.175E+00 0.221E+01 0.406E-04 0.316E-02 0.657E-03
-.266E+02 0.159E+02 0.244E+03 0.286E+02 -.169E+02 -.251E+03 -.359E+01 0.828E+00 0.494E+01 -.107E-03 0.801E-03 0.622E-02
-.549E-01 0.738E+01 0.427E+03 -.474E-01 -.731E+01 -.428E+03 -.419E-01 -.355E+00 0.798E+00 0.650E-03 -.343E-02 0.278E-02
-.641E+01 0.264E+01 0.419E+03 0.652E+01 -.272E+01 -.420E+03 -.939E-01 0.948E-02 0.139E+01 0.222E-03 -.217E-02 0.277E-02
-.202E+02 0.317E-01 0.306E+03 0.193E+02 -.379E+00 -.305E+03 0.998E+00 0.526E+00 -.289E+00 0.229E-03 0.774E-03 0.435E-02
-.371E+02 0.235E+01 0.221E+03 0.366E+02 -.476E+01 -.225E+03 0.288E+00 0.271E+01 0.382E+01 0.345E-03 -.357E-02 0.291E-02
-.298E+01 0.331E+01 0.528E+03 0.279E+01 -.362E+01 -.530E+03 0.140E+00 0.331E+00 0.243E+01 0.693E-03 -.293E-02 0.328E-03
0.101E+02 0.367E+02 0.198E+03 -.948E+01 -.364E+02 -.207E+03 -.668E+00 0.120E+01 0.111E+02 0.938E-04 -.270E-02 0.144E-02
0.232E+01 0.226E+01 0.413E+03 -.238E+01 -.236E+01 -.415E+03 -.508E-01 -.940E-01 0.136E+01 -.370E-03 -.365E-02 0.141E-02
-.185E+01 0.734E+01 0.415E+03 0.183E+01 -.710E+01 -.416E+03 0.951E-01 -.122E+00 0.959E+00 0.909E-03 -.430E-02 0.157E-02
-.180E+01 0.167E+02 0.314E+03 0.168E+01 -.166E+02 -.313E+03 0.263E+00 -.191E+00 -.178E+01 0.652E-03 -.426E-02 0.268E-02
0.331E+00 0.356E+01 0.521E+03 -.341E+00 -.334E+01 -.524E+03 0.519E-01 -.309E+00 0.247E+01 0.378E-03 -.391E-02 0.162E-02
-.332E+01 -.262E+01 0.413E+03 0.343E+01 0.241E+01 -.414E+03 -.393E-02 0.197E+00 0.132E+01 0.251E-03 0.550E-03 0.143E-02
-.523E+01 -.216E+01 0.294E+03 0.492E+01 0.194E+01 -.294E+03 0.130E+00 0.734E+00 0.115E-01 0.598E-03 -.230E-02 0.117E-02
0.140E+01 -.237E+00 0.408E+03 -.130E+01 0.129E+00 -.409E+03 -.155E+00 0.777E-01 0.102E+01 -.376E-03 -.149E-02 0.132E-02
-.777E+01 -.189E+02 0.178E+03 0.800E+01 0.167E+02 -.184E+03 -.940E+00 0.287E+01 0.537E+01 0.180E-03 0.862E-03 0.213E-02
-.112E+01 -.102E+01 0.518E+03 0.131E+01 0.643E+00 -.520E+03 -.167E+00 0.332E+00 0.226E+01 -.131E-03 -.134E-04 0.217E-02
0.338E+02 -.312E+02 0.175E+03 -.312E+02 0.313E+02 -.184E+03 -.320E+01 0.434E+00 0.823E+01 0.109E-03 0.333E-02 0.362E-03
-.105E+00 -.170E+01 0.520E+03 0.217E-01 0.180E+01 -.523E+03 0.472E-01 -.107E+00 0.265E+01 0.116E-03 0.117E-02 0.218E-02
0.453E+01 -.985E+01 0.423E+03 -.446E+01 0.974E+01 -.425E+03 -.504E-01 -.705E-02 0.135E+01 0.161E-03 0.499E-02 0.231E-02
0.101E+02 -.113E+02 0.296E+03 -.963E+01 0.116E+02 -.296E+03 -.479E+00 -.195E+00 0.664E+00 -.393E-04 0.386E-02 0.174E-02
-.442E+01 -.103E+02 0.417E+03 0.441E+01 0.101E+02 -.418E+03 -.544E-01 0.157E+00 0.106E+01 -.164E-03 0.460E-02 0.228E-02
-.916E+01 -.940E+01 0.297E+03 0.814E+01 0.905E+01 -.297E+03 0.979E+00 0.508E+00 -.841E+00 -.916E-04 0.287E-02 0.161E-02
-.904E+01 -.270E+02 0.211E+03 0.822E+01 0.256E+02 -.218E+03 0.485E+00 0.483E+00 0.689E+01 0.140E-02 0.945E-03 0.466E-02
-.226E+00 -.656E+01 0.525E+03 0.285E+00 0.616E+01 -.528E+03 -.385E-01 0.386E+00 0.263E+01 -.145E-03 0.452E-02 0.140E-02
0.986E+01 0.838E+01 0.230E+03 -.113E+02 -.688E+01 -.236E+03 0.156E+01 -.184E+01 0.670E+01 -.250E-03 0.139E-02 0.582E-02
0.296E+01 -.459E+01 0.524E+03 -.289E+01 0.461E+01 -.527E+03 -.113E+00 0.443E-01 0.255E+01 -.136E-05 0.441E-02 0.908E-03
0.482E+01 0.363E+01 0.419E+03 -.489E+01 -.360E+01 -.420E+03 0.192E-02 -.108E+00 0.128E+01 -.372E-03 -.368E-03 0.306E-02
0.141E+02 0.220E+01 0.308E+03 -.127E+02 -.146E+01 -.307E+03 -.137E+01 -.495E+00 -.719E+00 -.174E-03 0.174E-02 0.450E-02
0.383E+01 0.554E+00 0.433E+03 -.379E+01 -.138E+00 -.434E+03 -.375E-01 -.327E+00 0.119E+01 0.114E-03 0.166E-02 0.297E-02
0.479E+01 -.772E+01 0.325E+03 -.492E+01 0.771E+01 -.324E+03 0.390E+00 -.448E+00 -.177E+01 0.134E-03 0.319E-02 0.390E-02
0.112E+02 0.160E+02 0.200E+03 -.123E+02 -.133E+02 -.207E+03 0.572E-02 -.486E+01 0.459E+01 -.107E-02 -.705E-03 0.676E-02
0.346E+01 0.133E+01 0.528E+03 -.343E+01 -.133E+01 -.531E+03 -.416E-03 -.825E-01 0.235E+01 -.245E-03 0.688E-03 0.108E-03
0.105E+02 0.201E+02 0.201E+03 -.100E+02 -.172E+02 -.207E+03 -.462E+00 -.441E+01 0.628E+01 0.336E-03 -.187E-02 0.462E-02
-.474E+00 0.193E+01 0.523E+03 0.500E+00 -.190E+01 -.526E+03 -.756E-01 0.817E-01 0.258E+01 -.124E-03 -.119E-02 0.199E-03
-.277E+01 0.658E+01 0.413E+03 0.280E+01 -.665E+01 -.414E+03 -.180E-01 0.150E+00 0.147E+01 -.692E-03 -.497E-02 0.192E-02
-.783E+01 0.590E+01 0.300E+03 0.783E+01 -.588E+01 -.300E+03 -.158E+00 0.361E+00 0.347E+00 0.298E-04 -.379E-02 0.311E-02
0.507E+01 0.744E+01 0.416E+03 -.513E+01 -.737E+01 -.418E+03 -.143E-01 -.522E-01 0.127E+01 -.778E-03 -.445E-02 0.275E-02
0.744E+01 0.510E+01 0.301E+03 -.768E+01 -.518E+01 -.300E+03 0.392E+00 -.182E+00 -.266E+00 -.463E-03 -.214E-02 0.441E-02
-.521E+01 -.355E+01 0.168E+03 0.459E+01 0.265E+01 -.174E+03 0.331E+00 0.146E+01 0.488E+01 -.104E-02 -.292E-02 0.171E-02
0.642E+00 0.428E+01 0.520E+03 -.658E+00 -.436E+01 -.523E+03 0.589E-01 -.156E-01 0.253E+01 -.653E-03 -.460E-02 0.969E-03
0.129E+01 0.307E+02 0.168E+03 0.620E+00 -.296E+02 -.176E+03 -.122E+01 -.139E+01 0.859E+01 0.320E-03 -.219E-02 0.113E-02
-.200E+01 0.431E+01 0.521E+03 0.205E+01 -.441E+01 -.524E+03 -.998E-01 0.146E+00 0.263E+01 0.344E-03 -.449E-02 0.133E-02
-.417E+01 0.703E+01 0.287E+03 0.350E+01 -.742E+01 -.286E+03 0.721E+00 0.191E+00 -.532E+00 -.460E-03 -.350E-02 0.160E-02
0.141E+01 0.136E+01 0.518E+03 -.156E+01 -.110E+01 -.521E+03 0.105E+00 -.207E+00 0.251E+01 -.347E-03 -.253E-02 0.186E-02
0.842E+01 -.120E+01 0.294E+03 -.715E+01 0.194E+01 -.294E+03 -.125E+01 -.361E+00 -.278E+00 -.601E-04 0.109E-02 0.125E-02
-.161E+01 -.495E+01 0.520E+03 0.156E+01 0.486E+01 -.522E+03 -.215E-01 0.154E+00 0.254E+01 0.121E-04 0.414E-02 0.181E-02
-.846E+01 -.197E+02 0.314E+03 0.858E+01 0.196E+02 -.314E+03 -.470E+00 0.733E+00 -.523E+00 0.223E-03 0.373E-02 0.376E-02
-.183E+01 -.144E+01 0.531E+03 0.180E+01 0.180E+01 -.534E+03 0.344E-02 -.327E+00 0.284E+01 0.426E-04 0.235E-02 0.349E-03
0.890E+01 0.150E+02 0.330E+03 -.724E+01 -.147E+02 -.330E+03 -.149E+01 -.464E+00 0.424E+00 -.910E-05 -.492E-03 0.469E-02
0.238E+01 0.543E+01 0.526E+03 -.231E+01 -.501E+01 -.529E+03 -.811E-01 -.326E+00 0.223E+01 -.818E-04 -.372E-02 0.601E-03
0.126E+02 0.107E+02 0.294E+03 -.114E+02 -.101E+02 -.294E+03 -.120E+01 -.538E+00 -.493E-01 -.420E-03 -.409E-02 0.204E-02
-.260E+02 0.526E+02 -.397E+03 0.299E+02 -.719E+02 0.408E+03 -.354E+01 0.192E+02 -.118E+02 0.878E-03 0.607E-03 -.601E-04
0.337E+02 -.430E+02 -.377E+03 -.539E+02 0.498E+02 0.364E+03 0.216E+02 -.667E+01 0.142E+02 -.408E-03 -.238E-02 -.148E-02
-.625E+02 0.402E+02 -.345E+03 0.717E+02 -.485E+02 0.351E+03 -.919E+01 0.809E+01 -.667E+01 -.181E-05 -.395E-02 -.296E-03
0.387E+02 0.577E+02 -.240E+03 -.467E+02 -.553E+02 0.228E+03 0.823E+01 -.141E+01 0.112E+02 -.127E-03 -.420E-02 0.254E-02
-.663E+01 0.918E+01 -.436E+03 0.107E+02 0.963E+00 0.453E+03 -.487E+01 -.101E+02 -.173E+02 -.169E-02 -.327E-02 0.738E-03
-.437E+02 0.387E+02 -.373E+03 0.506E+02 -.574E+02 0.361E+03 -.637E+01 0.200E+02 0.133E+02 0.815E-03 -.889E-03 0.213E-02
0.246E+02 0.989E+01 -.395E+03 -.354E+02 -.111E+02 0.406E+03 0.108E+02 0.475E+00 -.117E+02 0.349E-03 0.184E-02 0.373E-02
-.394E+02 -.718E+02 -.291E+03 0.574E+02 0.878E+02 0.296E+03 -.177E+02 -.156E+02 -.580E+01 0.188E-02 -.386E-03 0.426E-02
-.184E+02 0.663E+02 -.148E+03 0.199E+02 -.835E+02 0.139E+03 -.147E+01 0.174E+02 0.734E+01 0.114E-03 0.279E-02 0.676E-02
-.182E+02 -.102E+03 -.364E+03 0.105E+02 0.111E+03 0.372E+03 0.850E+01 -.711E+01 -.798E+01 -.599E-03 0.176E-02 0.212E-02
-.288E+02 -.672E+02 -.329E+03 0.379E+02 0.785E+02 0.312E+03 -.922E+01 -.110E+02 0.177E+02 -.257E-02 0.345E-02 0.297E-02
0.741E+01 0.384E+02 -.243E+03 -.232E+01 -.403E+02 0.242E+03 -.560E+01 0.113E+01 0.419E+00 -.191E-02 0.365E-03 -.170E-03
0.388E+02 -.437E+02 -.218E+03 -.423E+02 0.422E+02 0.219E+03 0.363E+01 0.185E+01 -.172E+01 0.625E-03 0.335E-02 0.470E-02
-.242E+02 -.556E+02 -.304E+03 0.263E+02 0.578E+02 0.310E+03 -.141E+01 -.197E+01 -.538E+01 0.217E-02 0.314E-02 0.579E-03
-.429E+02 -.993E+02 -.377E+03 0.573E+02 0.109E+03 0.366E+03 -.148E+02 -.106E+02 0.119E+02 0.439E-03 0.333E-02 0.149E-02
-.366E+02 0.730E+02 -.162E+03 0.428E+02 -.928E+02 0.162E+03 -.587E+01 0.188E+02 0.670E+00 0.177E-02 -.181E-02 0.125E-02
0.523E+02 0.456E+01 -.401E+03 -.645E+02 0.171E+01 0.390E+03 0.118E+02 -.634E+01 0.121E+02 0.178E-02 -.391E-02 -.152E-02
-.120E+02 -.364E+02 -.291E+03 0.283E+02 0.458E+02 0.282E+03 -.167E+02 -.987E+01 0.812E+01 -.512E-04 0.778E-04 -.557E-03
-.601E+02 0.980E+02 -.313E+03 0.639E+02 -.114E+03 0.307E+03 -.440E+01 0.149E+02 0.550E+01 0.522E-03 -.378E-02 0.562E-03
0.572E+02 -.107E+02 -.182E+03 -.745E+02 0.180E+02 0.177E+03 0.166E+02 -.593E+01 0.464E+01 -.656E-03 -.317E-02 0.479E-02
-.590E+02 0.691E+02 -.255E+03 0.718E+02 -.753E+02 0.260E+03 -.128E+02 0.531E+01 -.542E+01 0.101E-02 -.435E-02 0.239E-02
0.624E+02 0.657E+02 -.808E+02 -.681E+02 -.764E+02 0.752E+02 0.584E+01 0.111E+02 0.588E+01 -.242E-03 0.213E-03 0.878E-02
-.212E+02 -.266E+02 -.151E+03 0.184E+02 0.167E+02 0.150E+03 0.285E+01 0.102E+02 -.399E+00 0.402E-04 0.193E-02 0.679E-02
-.155E+03 -.395E+02 -.242E+03 0.175E+03 0.546E+02 0.248E+03 -.195E+02 -.139E+02 -.558E+01 0.101E-02 0.384E-03 0.282E-02
-.643E+01 0.784E+02 -.326E+03 0.647E+01 -.929E+02 0.308E+03 0.545E+00 0.146E+02 0.191E+02 0.157E-03 -.492E-03 0.245E-02
0.959E+02 0.725E+01 -.376E+03 -.119E+03 -.320E+01 0.389E+03 0.235E+02 -.418E+01 -.136E+02 -.376E-02 0.170E-02 0.761E-02
0.742E+02 0.100E+03 -.230E+03 -.749E+02 -.121E+03 0.228E+03 0.203E+00 0.199E+02 0.227E+01 0.142E-03 -.164E-03 0.603E-02
0.632E+02 -.127E+03 -.180E+03 -.773E+02 0.138E+03 0.180E+03 0.137E+02 -.103E+02 -.738E+00 -.321E-03 0.251E-02 0.522E-02
-.297E+02 -.256E+02 -.273E+03 0.381E+02 0.387E+02 0.264E+03 -.799E+01 -.123E+02 0.908E+01 0.275E-03 0.703E-03 0.582E-02
0.229E+02 0.153E+02 -.440E+03 -.257E+02 -.278E+02 0.455E+03 0.287E+01 0.133E+02 -.146E+02 0.245E-03 0.350E-02 -.411E-03
0.988E+01 -.293E+01 -.348E+03 -.262E+02 0.687E+01 0.336E+03 0.176E+02 -.391E+01 0.128E+02 0.106E-02 -.509E-03 -.677E-03
0.224E+02 -.468E+02 -.370E+03 -.134E+02 0.544E+02 0.366E+03 -.908E+01 -.823E+01 0.458E+01 -.968E-03 0.389E-02 -.441E-03
-.519E+01 -.439E+02 -.204E+03 0.110E+02 0.535E+02 0.209E+03 -.607E+01 -.754E+01 -.446E+01 -.185E-02 -.344E-02 -.424E-03
0.848E+02 0.610E+02 -.348E+03 -.969E+02 -.545E+02 0.342E+03 0.115E+02 -.574E+01 0.596E+01 -.989E-04 -.288E-02 0.277E-03
0.969E+00 -.432E+02 -.375E+03 0.582E+01 0.555E+02 0.380E+03 -.623E+01 -.125E+02 -.519E+01 0.151E-02 -.384E-02 -.250E-02
-.101E+02 -.239E+02 -.128E+03 0.206E+02 0.319E+02 0.121E+03 -.105E+02 -.818E+01 0.497E+01 -.245E-03 -.166E-02 0.525E-02
-.758E+02 0.172E+03 -.690E+03 0.796E+02 -.195E+03 0.690E+03 -.478E+01 0.242E+02 0.398E+00 -.290E-02 0.202E-03 0.428E-02
-.581E+01 0.233E+02 -.370E+03 0.322E+01 -.197E+02 0.368E+03 0.342E+01 -.399E+01 0.229E+01 -.157E-03 -.152E-02 -.922E-03
-.987E+01 -.183E+02 -.377E+03 0.936E+01 0.137E+02 0.372E+03 -.867E-01 0.498E+01 0.500E+01 0.141E-02 0.117E-03 0.172E-03
-.483E+01 -.131E+02 -.403E+03 0.690E+01 0.111E+02 0.397E+03 -.187E+01 0.172E+01 0.589E+01 -.863E-03 0.168E-02 -.982E-03
-.103E+02 0.128E+02 -.385E+03 0.117E+02 -.114E+02 0.381E+03 -.165E+01 -.101E+01 0.359E+01 -.725E-03 -.347E-03 -.192E-02
0.814E+01 -.327E+02 -.377E+03 -.387E+01 0.318E+02 0.372E+03 -.373E+01 0.379E+00 0.503E+01 0.621E-03 0.119E-02 0.313E-03
0.112E+02 -.252E+01 -.379E+03 -.122E+02 0.485E+01 0.378E+03 0.164E+01 -.187E+01 0.222E+01 0.942E-03 0.595E-03 -.165E-02
0.142E+02 0.246E+02 -.342E+03 -.109E+02 -.226E+02 0.337E+03 -.374E+01 -.153E+01 0.458E+01 -.597E-04 -.749E-03 -.194E-02
-.215E+00 0.120E+01 -.409E+03 -.198E+00 -.245E+01 0.404E+03 0.473E+00 0.848E+00 0.445E+01 0.759E-03 -.123E-02 -.131E-02
-.856E+01 0.201E+02 -.378E+03 0.612E+01 -.225E+02 0.375E+03 0.380E+01 0.317E+01 0.342E+01 0.626E-03 -.102E-02 0.387E-04
-.155E+02 0.232E+02 -.317E+03 0.217E+02 -.251E+02 0.306E+03 -.666E+01 0.758E+00 0.111E+02 -.132E-02 0.380E-03 0.131E-02
-.228E+02 -.747E+02 -.278E+03 0.242E+02 0.699E+02 0.277E+03 -.260E+00 0.402E+01 0.161E+01 -.869E-03 0.516E-03 0.200E-02
-.278E+02 -.534E+00 -.333E+03 0.279E+02 0.170E+01 0.331E+03 0.571E+00 -.433E+00 0.177E+01 -.199E-03 0.383E-03 0.194E-03
-.147E+01 0.171E+02 -.365E+03 -.102E+01 -.232E+02 0.359E+03 0.167E+01 0.570E+01 0.553E+01 -.571E-04 0.129E-02 0.832E-03
0.261E+02 0.169E+02 -.213E+03 -.257E+02 -.134E+02 0.218E+03 0.327E+00 -.289E+01 -.455E+01 -.495E-03 -.150E-04 0.286E-02
0.290E+02 -.374E+02 -.420E+03 -.296E+02 0.369E+02 0.418E+03 0.102E+01 0.385E+00 0.171E+01 0.774E-03 -.425E-03 0.381E-03
0.196E+02 -.187E+02 -.290E+03 -.193E+02 0.189E+02 0.287E+03 -.417E+00 -.183E-01 0.304E+01 -.148E-03 0.619E-03 0.615E-03
0.140E+01 -.708E+01 -.384E+03 0.199E+00 0.107E+02 0.377E+03 -.253E+01 -.330E+01 0.633E+01 0.200E-03 0.133E-02 -.778E-03
-.134E+02 0.979E+01 -.396E+03 0.116E+02 -.126E+02 0.393E+03 0.193E+01 0.239E+01 0.304E+01 0.112E-02 -.917E-03 -.191E-02
0.304E+02 0.259E+02 -.334E+03 -.284E+02 -.225E+02 0.331E+03 -.334E+01 -.434E+01 0.267E+01 -.113E-03 -.714E-03 -.227E-03
0.843E+01 0.119E+02 -.432E+03 -.966E+01 -.998E+01 0.430E+03 0.152E+01 -.285E+01 0.175E+01 0.833E-04 -.499E-04 -.262E-03
-.830E+01 0.300E+01 -.363E+03 0.684E+01 -.438E+01 0.358E+03 0.137E+01 0.139E+01 0.457E+01 -.161E-02 -.265E-03 -.531E-03
0.116E+02 0.118E+02 -.423E+03 -.925E+01 -.138E+02 0.416E+03 -.279E+01 0.179E+01 0.599E+01 -.203E-03 -.359E-03 -.472E-04
0.104E+01 0.122E+02 -.371E+03 -.146E+00 -.719E+01 0.365E+03 -.110E+01 -.517E+01 0.658E+01 0.347E-03 0.250E-03 0.109E-03
-.991E+00 -.144E+02 -.340E+03 -.207E+01 0.166E+02 0.340E+03 0.399E+01 -.207E+01 -.562E+00 -.161E-02 0.741E-03 -.122E-02
-.445E+01 -.486E+00 -.260E+03 0.447E+01 0.478E+00 0.260E+03 -.371E-02 0.104E-01 -.107E+00 -.148E-02 0.598E-03 -.730E-03
0.129E+03 -.301E+02 -.563E+03 -.130E+03 0.298E+02 0.562E+03 0.966E+00 0.346E-01 0.876E+00 0.400E-03 -.393E-04 0.289E-02
0.210E+02 -.632E+02 -.514E+03 -.226E+02 0.652E+02 0.517E+03 -.323E+00 -.269E+01 -.536E+01 -.161E-02 -.879E-03 0.104E-02
-.114E+03 0.129E+02 -.646E+03 0.118E+03 -.143E+02 0.649E+03 -.123E+01 0.119E+01 0.121E+01 -.521E-02 0.153E-02 0.155E-02
0.436E+02 -.300E+02 -.664E+02 -.483E+02 0.330E+02 0.665E+02 0.462E+01 -.302E+01 -.136E+00 -.398E-03 0.110E-03 -.417E-03
0.991E+01 0.504E+02 -.768E+02 -.110E+02 -.556E+02 0.785E+02 0.112E+01 0.514E+01 -.170E+01 -.299E-03 0.147E-03 -.127E-03
-.213E+02 0.118E+01 -.295E+02 0.233E+02 -.132E+01 0.243E+02 -.199E+01 0.139E+00 0.513E+01 -.549E-03 0.241E-03 -.986E-04
0.453E+02 0.519E+02 -.151E+03 -.475E+02 -.568E+02 0.153E+03 0.227E+01 0.488E+01 -.124E+01 0.388E-03 0.395E-03 0.442E-03
0.534E+02 -.377E+02 -.121E+03 -.561E+02 0.401E+02 0.119E+03 0.368E+01 -.287E+01 0.205E+01 0.545E-03 -.237E-03 0.596E-03
0.155E+02 -.365E+02 -.185E+03 -.147E+02 0.391E+02 0.190E+03 -.811E+00 -.250E+01 -.487E+01 0.237E-03 -.174E-03 0.400E-03
-.666E+01 -.718E+02 -.112E+03 0.757E+01 0.769E+02 0.110E+03 -.190E+00 -.482E+01 0.185E+01 -.491E-03 -.162E-03 0.501E-03
0.256E+02 0.116E+02 -.119E+03 -.250E+02 -.119E+02 0.121E+03 -.576E+00 0.433E+00 -.242E+01 0.129E-03 0.598E-04 0.100E-02
-.369E+02 -.222E+02 -.880E+02 0.407E+02 0.245E+02 0.914E+02 -.375E+01 -.226E+01 -.337E+01 -.202E-03 0.837E-04 -.830E-04
-.227E+02 -.513E+02 -.165E+03 0.235E+02 0.530E+02 0.166E+03 -.507E+00 -.378E+01 -.209E+01 -.138E-02 -.627E-04 0.804E-04
0.170E+02 0.444E+02 -.175E+03 -.186E+02 -.467E+02 0.178E+03 0.274E+01 0.294E+01 -.270E+01 -.977E-03 0.929E-03 -.113E-03
-.622E+02 0.302E+02 -.139E+03 0.641E+02 -.309E+02 0.139E+03 -.365E+01 0.240E+01 0.106E+01 -.156E-02 0.479E-03 -.117E-03
-----------------------------------------------------------------------------------------------
0.340E+02 -.124E+02 -.284E+03 -.199E-12 0.149E-12 0.171E-11 -.341E+02 0.124E+02 0.284E+03 -.140E-01 -.938E-02 0.235E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.357232 0.047698 -0.202946
-2.39143 18.28492 10.79530 -0.029321 -2.278964 0.571281
8.90215 15.88120 8.06106 0.037896 0.010424 0.023032
0.13751 17.08306 8.06106 -0.050951 0.148728 -0.079455
-0.53805 18.88584 9.42818 0.236656 -0.450728 -0.079105
-1.04031 14.67935 10.79530 -0.753609 -0.609240 -0.855314
-1.71587 16.48213 6.69394 0.030809 -0.025740 -0.086561
7.72433 13.47749 10.79530 -0.429298 -1.394327 0.804885
6.54652 11.07378 8.06106 0.087083 0.086979 -0.000368
10.25328 12.27563 8.06106 -0.048640 0.037473 -0.106045
9.57771 14.07842 9.42818 0.086192 -0.219734 0.408497
9.07546 9.87192 10.79530 -0.349539 0.292610 -0.263967
8.39990 11.67470 6.69394 0.062212 -0.138533 -0.033990
5.36870 8.67006 10.79530 -1.613208 -0.190382 -1.961002
4.19088 6.26635 8.06106 -0.142715 -0.280885 -0.185750
7.89764 7.46821 8.06106 0.017351 -0.074444 0.028608
7.22208 9.27099 9.42818 0.088598 0.179066 0.196664
6.71982 5.06449 10.79530 -0.241408 0.293913 -0.265502
6.04426 6.86728 6.69394 -0.055718 0.022288 0.006653
3.01306 3.86264 10.79530 -0.014559 1.451367 2.611098
1.83524 1.45892 8.06106 -0.106776 -0.197134 0.075902
5.54200 2.66078 8.06106 0.078127 0.109455 -0.035065
4.86644 4.46357 9.42818 0.148527 -0.165518 -0.306367
3.68862 2.05985 6.69394 0.043857 -0.089727 -0.023309
3.84427 18.28492 8.06106 0.111048 -0.010490 -0.022717
6.21756 0.85800 9.42818 -0.179514 0.515647 0.191897
10.59988 0.25707 8.06106 -0.057173 -0.031348 -0.117404
6.37321 17.08306 10.79530 -0.705229 0.731616 -0.528538
5.69765 18.88584 6.69394 0.029234 -0.049674 -0.021099
2.66645 15.88120 10.79530 -0.569937 0.466536 -0.493125
1.99089 17.68399 6.69394 -0.035518 0.000235 -0.098198
1.48863 13.47749 8.06106 0.027675 -0.114878 0.006918
0.81307 15.28027 9.42818 -0.016602 0.043476 0.306703
5.19539 14.67935 8.06106 -0.067906 -0.062236 -0.044778
4.51983 16.48213 9.42818 -0.043917 0.154601 -0.052273
4.01758 12.27563 10.79530 -0.342071 -0.888070 0.310950
3.34201 14.07842 6.69394 0.020570 -0.010722 -0.110864
0.31082 11.07378 10.79530 0.083573 -0.338902 0.990010
-0.36475 12.87656 6.69394 -0.045053 0.066350 -0.082515
-0.86700 8.67006 8.06106 -0.066555 -0.075918 -0.022319
-1.54256 10.47285 9.42818 -0.030582 0.248709 0.047969
2.83976 9.87192 8.06106 0.004874 0.090093 0.036519
2.16420 11.67470 9.42818 0.266543 -0.459596 -0.298739
1.66194 7.46821 10.79530 -1.035886 -2.229561 -2.700859
0.98638 9.27099 6.69394 0.029752 -0.080430 -0.025546
10.42658 6.26635 10.79530 -0.005848 -1.459145 -0.106345
9.75102 8.06914 6.69394 -0.048959 0.118124 -0.113896
9.24876 3.86264 8.06106 0.014549 0.075235 0.014073
8.57320 5.66542 9.42818 -0.157035 0.373599 0.533932
0.48412 5.06449 8.06106 -0.070201 0.014464 -0.081358
-0.19144 6.86728 9.42818 0.157046 -0.264185 0.448010
11.77770 2.66078 10.79530 -0.290695 0.549257 -0.576677
11.10214 4.46357 6.69394 0.043270 -0.101533 -0.087253
8.07094 1.45892 10.79530 0.700099 -0.225479 0.500133
7.39538 3.26171 6.69394 -0.050296 0.041335 -0.113442
9.92432 2.05985 9.42818 0.043725 -0.202630 0.346663
-0.01814 0.85800 6.69394 -0.041776 0.045870 -0.112020
8.22659 17.68399 9.42818 0.017895 0.381471 0.151352
7.04877 15.28027 6.69394 -0.069970 0.068564 -0.063206
5.87095 12.87656 9.42818 -0.353863 0.687305 0.071231
4.69314 10.47285 6.69394 -0.027518 0.033554 -0.137594
3.51532 8.06914 9.42818 0.179097 -0.220693 -0.424920
2.33750 5.66542 6.69394 -0.008046 0.095546 -0.024222
1.15968 3.26171 9.42818 0.039332 0.016048 0.340633
6.48326 16.45101 12.37079 0.409968 -0.128517 -0.105083
7.46408 18.95313 12.42257 1.371180 0.184752 1.690205
8.74127 2.05825 12.27962 -0.085448 -0.204792 -0.591182
10.03156 4.65137 12.15192 0.184255 1.047076 -0.775444
11.59104 2.40980 12.45843 -0.801192 0.021692 0.054571
8.13710 6.69087 12.50783 0.515198 1.255537 1.423009
9.24158 9.41239 12.46817 -0.081520 -0.692800 -0.213513
10.72550 7.10025 12.22495 0.252066 0.378159 -0.607475
7.46490 11.92502 11.88194 0.080787 0.146369 -1.094037
8.22933 14.14724 12.31009 0.832712 1.199219 0.086975
9.98137 11.96095 12.36274 -0.132432 0.247271 0.821629
9.38651 17.05062 12.01730 -0.516118 -0.740842 -0.186920
3.09799 13.16030 11.96019 0.142935 0.389531 -0.396779
3.67452 15.75661 12.12550 0.645383 0.298950 0.031210
5.57337 13.62609 12.40447 -0.401392 -0.404920 1.091691
2.01397 18.27198 11.78173 0.332238 -0.909469 -0.038652
6.39884 1.38183 12.43470 -0.292242 -0.077248 0.922850
4.92639 18.38833 12.19546 -0.468818 -0.521025 -0.357169
4.23638 3.70886 12.23448 -0.598836 -0.628075 -0.498654
5.76203 5.99362 11.97088 -0.673184 1.319920 -0.065940
7.02093 4.03732 12.07050 -0.048435 -0.842192 -0.014294
3.90554 8.68450 11.87679 0.125895 0.366723 0.223890
4.65816 11.09867 11.92036 0.076763 0.226940 -0.536018
6.25985 8.76555 12.19545 0.194360 1.058749 0.638560
-0.00205 5.19749 12.38740 0.582641 0.177781 1.337972
1.17076 7.65737 12.42143 0.239569 -0.120636 -0.242736
-0.51302 10.13489 12.06542 -0.429633 -0.383007 -0.178015
0.30113 12.42724 11.89112 -0.396794 0.917229 -0.715461
1.75506 10.50287 12.24023 0.332669 0.828640 0.034783
-1.39984 14.76277 12.46568 -0.003438 0.785439 0.397249
-0.63101 17.37695 12.32314 1.313592 0.024037 0.767014
1.33597 15.21664 12.32465 -0.037455 -0.646137 -0.054035
0.76573 0.29052 11.86955 -0.240388 1.977946 0.509496
2.05693 3.01077 12.30527 -0.639172 0.779474 -0.136564
3.53496 0.77181 12.28515 0.564068 -0.138918 -0.340261
2.61836 5.50007 11.85870 -0.010338 -0.094651 -1.612477
4.85375 8.31276 14.38168 -1.063455 1.523754 -0.179438
9.80039 3.23391 13.13644 0.828093 -0.414991 -0.458345
9.41207 7.68681 13.22736 -0.597700 0.345966 0.046794
8.57121 12.56534 13.20753 0.202540 -0.314096 -0.312109
7.92046 17.39527 13.15427 -0.215943 0.416403 -0.664161
4.09453 14.27819 13.04370 0.539295 -0.535176 0.498456
4.79877 16.81343 13.10438 0.566089 0.464945 0.397901
3.39487 18.91843 12.87154 -0.381421 0.477552 -0.373934
7.27268 2.68908 13.25168 0.061935 -0.400465 -0.103575
5.46071 4.52833 13.07546 1.357500 0.728382 0.594205
6.58785 7.25440 12.93778 -0.517328 -1.116431 0.500253
4.79119 9.66041 13.13514 1.051911 -0.753232 0.729873
5.95575 11.95280 12.94126 0.616063 0.728654 -0.388859
1.38050 5.98323 13.09000 -0.824319 -0.365325 -0.588040
2.30753 8.96097 12.65263 0.733675 0.587450 0.296847
0.46355 11.15845 13.38146 0.483506 -0.046513 0.147528
1.49793 13.46765 12.64894 -0.093609 0.161647 0.354159
-0.03112 15.92030 13.14622 -0.935299 0.342933 -0.240078
0.62645 18.37481 13.14859 0.104437 -0.443198 -0.070554
2.01619 1.40391 12.87385 -1.374639 -0.891643 0.058015
2.90258 4.22079 13.45980 0.300899 -0.891603 -0.592321
11.86392 0.71462 13.02434 -0.086385 0.003874 -0.225943
11.07778 5.60022 13.35232 -0.385287 -0.248085 -0.440428
10.56280 10.51608 13.09807 -0.195874 -0.184280 0.051995
9.32823 15.41892 13.02407 0.931481 0.056822 -0.933835
6.60157 9.21630 22.52987 0.014658 0.002963 0.015484
2.71955 9.49673 16.01740 0.080479 -0.298407 0.055778
4.20903 9.36140 15.46726 -1.844785 -0.673398 -2.420298
5.02556 9.03632 16.56000 2.793417 -0.180321 4.206531
5.68527 9.81580 22.55439 -0.046800 0.029402 -0.004171
6.38008 8.19717 22.86443 -0.010320 -0.050266 0.013165
6.99585 9.18883 21.50826 0.018429 -0.001128 -0.055255
2.27449 8.52041 16.26164 0.011158 -0.026755 -0.103578
1.93201 10.13228 15.52051 0.914809 -0.481416 -0.121994
2.90414 9.99166 16.97973 -0.014861 0.094989 0.311415
4.30204 10.35147 14.95091 0.720487 0.243605 0.309750
2.70444 8.82337 14.10105 -0.037543 0.091752 0.295284
7.34673 9.66416 23.19648 0.032140 0.017167 0.025182
5.16792 10.06196 17.14369 0.313651 -2.084182 -0.443086
4.37004 8.34482 17.20439 1.174750 0.718935 -0.286980
6.01177 8.43444 16.29027 -1.737745 1.708726 0.749008
-----------------------------------------------------------------------------------
total drift: -0.122094 0.060970 0.126230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -769.0760912616 eV
energy without entropy= -769.0940722988 energy(sigma->0) = -769.08208494
d Force = 0.1962660E+00[-0.755E-03, 0.393E+00] d Energy = 0.1939509E+00 0.232E-02
d Force =-0.3056455E+02[-0.297E+02,-0.315E+02] d Ewald =-0.3057051E+02 0.596E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1741571E+01 (-0.1155462E+03)
number of electron 577.9999831 magnetization
augmentation part 8.6141157 magnetization
free energy = -0.767334512103E+03 energy without entropy= -0.767348321014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.4544234E+01 (-0.5021829E+01)
number of electron 577.9999837 magnetization
augmentation part 8.7957338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6797
0.6797
free energy = -0.771878746178E+03 energy without entropy= -0.771890768579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.3719214E+00 (-0.9494482E-01)
number of electron 577.9999836 magnetization
augmentation part 8.7548694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
1.0474 1.0474
free energy = -0.771506824783E+03 energy without entropy= -0.771525312863E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.3021995E-01 (-0.1609890E+00)
number of electron 577.9999837 magnetization
augmentation part 8.6094168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
1.1855 1.1855 0.4890
free energy = -0.771476604836E+03 energy without entropy= -0.771496285376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1032901E+00 (-0.9109392E-01)
number of electron 577.9999836 magnetization
augmentation part 8.5776064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
1.2209 1.2209 0.7347 0.3305
free energy = -0.771373314781E+03 energy without entropy= -0.771404495328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.3314614E-01 (-0.2333820E-01)
number of electron 577.9999836 magnetization
augmentation part 8.5691593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
1.7665 0.9833 0.9833 0.9821 0.2977
free energy = -0.771340168643E+03 energy without entropy= -0.771353549232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.3152827E-02 (-0.8900340E-02)
number of electron 577.9999836 magnetization
augmentation part 8.5844500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
2.0117 1.0391 1.0391 0.9530 0.4693 0.3025
free energy = -0.771343321470E+03 energy without entropy= -0.771358986716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.4454603E-02 (-0.4517623E-02)
number of electron 577.9999836 magnetization
augmentation part 8.5966606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.1053 1.0550 1.0550 0.9264 0.9264 0.2990 0.4238
free energy = -0.771338866867E+03 energy without entropy= -0.771352886853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.5484986E-03 (-0.5303080E-03)
number of electron 577.9999836 magnetization
augmentation part 8.6011268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0221
2.2532 1.0708 1.0708 1.1745 1.1745 0.7186 0.2996 0.4146
free energy = -0.771338318368E+03 energy without entropy= -0.771352719000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.2601774E-04 (-0.6207387E-03)
number of electron 577.9999836 magnetization
augmentation part 8.5983502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9979
2.3940 1.1962 1.1962 1.0629 1.0629 0.6645 0.6645 0.2994 0.4407
free energy = -0.771338292351E+03 energy without entropy= -0.771353047457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1245394E-03 (-0.2077979E-03)
number of electron 577.9999836 magnetization
augmentation part 8.5982644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
2.4325 1.3359 1.2423 0.9962 0.9962 0.7994 0.7994 0.2993 0.5671 0.4390
free energy = -0.771338416890E+03 energy without entropy= -0.771353137706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.8882834E-04 (-0.4905367E-04)
number of electron 577.9999836 magnetization
augmentation part 8.5953633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
2.5293 1.7274 0.9450 0.9450 1.0698 0.8860 0.8860 0.6301 0.6301 0.2994
0.4331
free energy = -0.771338328062E+03 energy without entropy= -0.771353077485E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.1719783E-04 (-0.7281712E-04)
number of electron 577.9999836 magnetization
augmentation part 8.5967294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
2.5437 1.7590 0.9872 0.9872 1.0103 0.9954 0.9954 0.6401 0.6401 0.2994
0.4323 0.5268
free energy = -0.771338345259E+03 energy without entropy= -0.771352987718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.5514593E-04 (-0.1518726E-04)
number of electron 577.9999836 magnetization
augmentation part 8.5969895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9868
2.5571 1.8303 1.1250 1.1250 0.9719 0.8989 0.8989 0.8168 0.8168 0.2994
0.6020 0.4337 0.4532
free energy = -0.771338400405E+03 energy without entropy= -0.771353044652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 15) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.5241859E-04 (-0.2063544E-05)
number of electron 577.9999836 magnetization
augmentation part 8.5973216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.6095 1.9271 1.2546 1.2546 0.9274 0.9274 0.9200 0.7890 0.7890 0.6911
0.6911 0.2994 0.4319 0.4745
free energy = -0.771338452824E+03 energy without entropy= -0.771353099208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 16) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.6058832E-04 (-0.4458570E-05)
number of electron 577.9999836 magnetization
augmentation part 8.5975792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
2.6067 1.8770 1.2629 1.2629 0.9252 0.9252 0.9564 0.9564 0.9304 0.7046
0.7046 0.2994 0.5660 0.4376 0.4376
free energy = -0.771338513412E+03 energy without entropy= -0.771353162685E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 17) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3252710E-04 (-0.1302422E-05)
number of electron 577.9999836 magnetization
augmentation part 8.5974606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0630
2.7534 2.5203 1.3811 1.3811 0.9252 0.9252 1.0861 1.0861 0.7348 0.7348
0.8488 0.8488 0.2994 0.6103 0.4362 0.4362
free energy = -0.771338545939E+03 energy without entropy= -0.771353196300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 18) ---------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.8682447E-04 (-0.1688189E-05)
number of electron 577.9999836 magnetization
augmentation part 8.5973700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
3.1682 2.4852 1.4918 1.1375 1.1242 1.1242 0.9147 0.9147 0.9430 0.9430
0.7231 0.7231 0.6991 0.2994 0.5902 0.4352 0.4352
free energy = -0.771338632764E+03 energy without entropy= -0.771353273392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 19) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2741579E-04 (-0.6215553E-06)
number of electron 577.9999836 magnetization
augmentation part 8.5974066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
3.3181 2.5318 1.3709 1.3709 1.0374 1.0374 0.9590 0.9590 1.0563 1.0563
0.7491 0.7491 0.2994 0.6938 0.6069 0.6069 0.4350 0.4350
free energy = -0.771338660180E+03 energy without entropy= -0.771353299743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 20) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2225651E-04 (-0.3410682E-06)
number of electron 577.9999836 magnetization
augmentation part 8.5974595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
3.2728 2.5161 1.4691 1.4691 1.2483 1.2483 0.9286 0.9286 0.9480 0.9480
0.9665 0.9665 0.7174 0.7174 0.2994 0.7150 0.6038 0.4351 0.4351
free energy = -0.771338682436E+03 energy without entropy= -0.771353322469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 21) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2835495E-04 (-0.4294668E-06)
number of electron 577.9999836 magnetization
augmentation part 8.5974546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
4.0555 2.6533 1.8468 1.5271 1.0201 1.0201 0.9425 0.9425 1.1940 1.1940
1.0202 1.0202 0.7271 0.7271 0.7281 0.7281 0.2994 0.5980 0.4353 0.4353
free energy = -0.771338710791E+03 energy without entropy= -0.771353350158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 22) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2678446E-04 (-0.2845858E-06)
number of electron 577.9999836 magnetization
augmentation part 8.5974519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2111
5.0200 2.7331 2.1292 1.1315 1.1315 1.3608 1.3608 0.9450 0.9450 0.9399
0.9399 0.9541 0.9541 0.9439 0.7258 0.7258 0.2994 0.7200 0.6035 0.4352
0.4352
free energy = -0.771338737576E+03 energy without entropy= -0.771353372889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 23) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1222982E-04 (-0.2525229E-06)
number of electron 577.9999836 magnetization
augmentation part 8.5974269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
5.3649 2.7304 2.0289 1.5400 1.1143 1.1143 0.9427 0.9427 1.2003 1.2003
0.8833 0.8833 0.7270 0.7270 0.9922 0.9089 0.2994 0.7092 0.7092 0.5977
0.4352 0.4352
free energy = -0.771338749805E+03 energy without entropy= -0.771353383920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3719542E-05 (-0.6710032E-07)
number of electron 577.9999836 magnetization
augmentation part 8.5974269 magnetization
free energy = -0.771338753525E+03 energy without entropy= -0.771353388245E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5863 2 -92.6773 3 -91.1197 4 -91.0371 5 -91.1829
6 -92.9050 7 -91.2205 8 -92.6519 9 -91.1154 10 -91.0433
11 -91.3358 12 -92.8398 13 -91.2899 14 -93.0863 15 -91.0215
16 -91.0811 17 -91.4112 18 -92.5727 19 -91.2775 20 -92.6785
21 -91.0465 22 -90.9546 23 -91.0463 24 -91.2657 25 -91.0701
26 -91.4030 27 -91.0226 28 -92.7776 29 -91.2647 30 -93.0452
31 -91.1973 32 -91.0933 33 -91.6015 34 -90.9504 35 -91.2434
36 -92.4780 37 -91.2437 38 -92.4729 39 -91.2449 40 -91.0963
41 -91.2819 42 -90.9788 43 -91.0701 44 -92.8106 45 -91.3063
46 -92.6379 47 -91.2616 48 -91.1119 49 -91.3587 50 -91.0619
51 -91.2630 52 -92.7839 53 -91.2483 54 -92.8386 55 -91.2446
56 -91.2953 57 -91.2300 58 -91.3695 59 -91.2858 60 -91.2501
61 -91.2196 62 -91.4608 63 -91.2646 64 -91.3781 65 -79.3638
66 -77.7350 67 -78.9568 68 -77.9438 69 -79.4252 70 -77.8393
71 -79.5055 72 -78.7862 73 -78.4735 74 -78.9694 75 -77.4415
76 -78.4387 77 -79.4004 78 -79.3831 79 -77.4785 80 -79.2110
81 -77.8093 82 -77.9671 83 -78.2954 84 -79.2550 85 -78.9271
86 -78.8349 87 -78.8321 88 -79.5636 89 -77.1774 90 -79.9873
91 -78.0570 92 -78.7736 93 -77.9352 94 -79.9602 95 -77.7177
96 -78.7034 97 -79.4973 98 -78.1604 99 -79.0698 100 -78.1962
101 -78.0890 102 -83.0118 103 -82.8305 104 -82.6902 105 -82.8489
106 -82.8459 107 -82.9502 108 -82.6829 109 -82.7447 110 -82.7795
111 -83.6066 112 -82.9500 113 -82.3044 114 -82.6106 115 -82.0975
116 -82.7824 117 -83.0017 118 -83.1947 119 -82.8514 120 -82.9116
121 -82.9521 122 -82.8563 123 -82.4154 124 -82.5579 125 -83.2458
126 -55.5041 127 -56.7131 128 -58.3781 129 -56.4055 130 -39.0365
131 -39.0284 132 -39.0543 133 -39.8726 134 -39.8936 135 -39.8188
136 -40.5801 137 -37.6624 138 -39.0241 139 -39.4956 140 -39.3832
141 -40.9237
E-fermi : -2.0945 XC(G=0): -3.2050 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2864 2.00000
2 -24.1741 2.00000
3 -23.8838 2.00000
4 -23.7694 2.00000
5 -23.7414 2.00000
6 -23.6722 2.00000
7 -23.5787 2.00000
8 -23.4529 2.00000
9 -23.3394 2.00000
10 -23.2796 2.00000
11 -23.1936 2.00000
12 -23.1197 2.00000
13 -23.0399 2.00000
14 -22.9493 2.00000
15 -22.9359 2.00000
16 -22.8187 2.00000
17 -22.6535 2.00000
18 -22.3794 2.00000
19 -22.3667 2.00000
20 -22.3596 2.00000
21 -22.2817 2.00000
22 -22.1124 2.00000
23 -21.9391 2.00000
24 -21.8303 2.00000
25 -21.7886 2.00000
26 -21.3844 2.00000
27 -21.3351 2.00000
28 -21.2920 2.00000
29 -21.2451 2.00000
30 -21.2065 2.00000
31 -21.1792 2.00000
32 -21.1752 2.00000
33 -21.0860 2.00000
34 -20.9825 2.00000
35 -20.9056 2.00000
36 -20.7796 2.00000
37 -20.5580 2.00000
38 -17.2236 2.00000
39 -15.0265 2.00000
40 -14.4258 2.00000
41 -13.2702 2.00000
42 -13.0381 2.00000
43 -13.0072 2.00000
44 -12.7615 2.00000
45 -12.6722 2.00000
46 -12.5704 2.00000
47 -12.5568 2.00000
48 -12.5151 2.00000
49 -12.4562 2.00000
50 -12.3550 2.00000
51 -12.2868 2.00000
52 -12.2588 2.00000
53 -12.1837 2.00000
54 -12.1027 2.00000
55 -11.9106 2.00000
56 -11.8635 2.00000
57 -11.8321 2.00000
58 -11.7674 2.00000
59 -11.7088 2.00000
60 -11.5515 2.00000
61 -11.5036 2.00000
62 -11.4817 2.00000
63 -11.4048 2.00000
64 -11.3271 2.00000
65 -11.2952 2.00000
66 -11.2543 2.00000
67 -11.1741 2.00000
68 -11.1504 2.00000
69 -11.0442 2.00000
70 -11.0338 2.00000
71 -10.9890 2.00000
72 -10.9740 2.00000
73 -10.9433 2.00000
74 -10.7664 2.00000
75 -10.7005 2.00000
76 -10.5560 2.00000
77 -10.5068 2.00000
78 -10.4503 2.00000
79 -10.3776 2.00000
80 -10.3443 2.00000
81 -10.2875 2.00000
82 -10.2282 2.00000
83 -10.1897 2.00000
84 -10.1187 2.00000
85 -10.0943 2.00000
86 -10.0473 2.00000
87 -9.9869 2.00000
88 -9.9305 2.00000
89 -9.8679 2.00000
90 -9.8055 2.00000
91 -9.7838 2.00000
92 -9.7534 2.00000
93 -9.7247 2.00000
94 -9.6875 2.00000
95 -9.6347 2.00000
96 -9.6175 2.00000
97 -9.5917 2.00000
98 -9.5730 2.00000
99 -9.5612 2.00000
100 -9.4922 2.00000
101 -9.4839 2.00000
102 -9.4577 2.00000
103 -9.4205 2.00000
104 -9.3944 2.00000
105 -9.3787 2.00000
106 -9.3357 2.00000
107 -9.2845 2.00000
108 -9.2224 2.00000
109 -9.2050 2.00000
110 -9.1677 2.00000
111 -9.1374 2.00000
112 -9.0533 2.00000
113 -9.0282 2.00000
114 -8.9529 2.00000
115 -8.9328 2.00000
116 -8.9125 2.00000
117 -8.8835 2.00000
118 -8.8745 2.00000
119 -8.8372 2.00000
120 -8.7722 2.00000
121 -8.7113 2.00000
122 -8.6360 2.00000
123 -8.5936 2.00000
124 -8.5598 2.00000
125 -8.5265 2.00000
126 -8.4709 2.00000
127 -8.3857 2.00000
128 -8.3623 2.00000
129 -8.3426 2.00000
130 -8.3089 2.00000
131 -8.2465 2.00000
132 -8.1725 2.00000
133 -8.1383 2.00000
134 -8.1000 2.00000
135 -8.0946 2.00000
136 -8.0464 2.00000
137 -7.9865 2.00000
138 -7.9392 2.00000
139 -7.9208 2.00000
140 -7.8791 2.00000
141 -7.8552 2.00000
142 -7.8310 2.00000
143 -7.8055 2.00000
144 -7.7580 2.00000
145 -7.7332 2.00000
146 -7.6463 2.00000
147 -7.6208 2.00000
148 -7.5945 2.00000
149 -7.5626 2.00000
150 -7.5023 2.00000
151 -7.4758 2.00000
152 -7.4275 2.00000
153 -7.3636 2.00000
154 -7.3518 2.00000
155 -7.3272 2.00000
156 -7.2738 2.00000
157 -7.2145 2.00000
158 -7.1971 2.00000
159 -7.1825 2.00000
160 -7.1683 2.00000
161 -7.1515 2.00000
162 -7.0978 2.00000
163 -7.0856 2.00000
164 -7.0502 2.00000
165 -7.0126 2.00000
166 -6.9722 2.00000
167 -6.9443 2.00000
168 -6.9031 2.00000
169 -6.8611 2.00000
170 -6.8446 2.00000
171 -6.8429 2.00000
172 -6.8269 2.00000
173 -6.8214 2.00000
174 -6.8087 2.00000
175 -6.7857 2.00000
176 -6.7468 2.00000
177 -6.6836 2.00000
178 -6.6773 2.00000
179 -6.6518 2.00000
180 -6.6352 2.00000
181 -6.5640 2.00000
182 -6.5523 2.00000
183 -6.5306 2.00000
184 -6.5209 2.00000
185 -6.4545 2.00000
186 -6.4253 2.00000
187 -6.4153 2.00000
188 -6.3773 2.00000
189 -6.3509 2.00000
190 -6.3122 2.00000
191 -6.2989 2.00000
192 -6.2211 2.00000
193 -6.2079 2.00000
194 -6.1758 2.00000
195 -6.1273 2.00000
196 -6.0967 2.00000
197 -6.0511 2.00000
198 -6.0213 2.00000
199 -6.0032 2.00000
200 -5.9769 2.00000
201 -5.9326 2.00000
202 -5.9067 2.00000
203 -5.8883 2.00000
204 -5.8380 2.00000
205 -5.8055 2.00000
206 -5.7770 2.00000
207 -5.7487 2.00000
208 -5.6586 2.00000
209 -5.6352 2.00000
210 -5.5689 2.00000
211 -5.4611 2.00000
212 -5.4213 2.00000
213 -5.3869 2.00000
214 -5.3219 2.00000
215 -5.2330 2.00000
216 -5.2049 2.00000
217 -5.1785 2.00000
218 -5.1477 2.00000
219 -5.1236 2.00000
220 -5.0887 2.00000
221 -5.0698 2.00000
222 -5.0439 2.00000
223 -4.9842 2.00000
224 -4.9606 2.00000
225 -4.9254 2.00000
226 -4.8621 2.00000
227 -4.7928 2.00000
228 -4.7390 2.00000
229 -4.7108 2.00000
230 -4.6662 2.00000
231 -4.5824 2.00000
232 -4.5756 2.00000
233 -4.5137 2.00000
234 -4.4491 2.00000
235 -4.4307 2.00000
236 -4.4121 2.00000
237 -4.4096 2.00000
238 -4.3882 2.00000
239 -4.3745 2.00000
240 -4.3517 2.00000
241 -4.3165 2.00000
242 -4.2533 2.00000
243 -4.1882 2.00000
244 -4.1442 2.00000
245 -4.1203 2.00000
246 -4.0936 2.00000
247 -4.0715 2.00000
248 -4.0497 2.00000
249 -4.0065 2.00000
250 -3.9687 2.00000
251 -3.9059 2.00000
252 -3.8859 2.00000
253 -3.7514 2.00000
254 -3.7314 2.00000
255 -3.7120 2.00000
256 -3.6943 2.00000
257 -3.6381 2.00000
258 -3.5033 2.00000
259 -3.4807 2.00000
260 -3.2829 2.00000
261 -3.1682 2.00000
262 -3.1507 2.00000
263 -3.0990 2.00000
264 -3.0837 2.00000
265 -3.0471 2.00000
266 -2.9771 2.00000
267 -2.9383 2.00000
268 -2.9097 2.00000
269 -2.8871 2.00000
270 -2.8581 2.00000
271 -2.8306 2.00000
272 -2.7124 2.00011
273 -2.6733 2.00033
274 -2.6588 2.00049
275 -2.6390 2.00081
276 -2.6106 2.00160
277 -2.5598 2.00485
278 -2.5223 2.00994
279 -2.5158 2.01117
280 -2.5040 2.01368
281 -2.4484 2.03126
282 -2.4103 2.04807
283 -2.3976 2.05390
284 -2.3804 2.06127
285 -2.3658 2.06647
286 -2.3224 2.06842
287 -2.1724 1.60739
288 -2.0924 0.98215
289 -2.0680 0.77831
290 -2.0632 0.73856
291 -2.0402 0.55884
292 -1.9728 0.15264
293 -1.9093 -0.03120
294 -1.8522 -0.07086
295 -1.7496 -0.03499
296 -1.6769 -0.01191
297 -1.6223 -0.00421
298 -1.5420 -0.00066
299 -1.5218 -0.00039
300 -1.4825 -0.00013
301 -1.4007 -0.00001
302 -1.3243 -0.00000
303 -1.2889 -0.00000
304 -1.2703 -0.00000
305 -1.2458 -0.00000
306 -1.2082 -0.00000
307 -1.1456 -0.00000
308 -1.1136 -0.00000
309 -1.0843 -0.00000
310 -0.9395 -0.00000
311 -0.8514 -0.00000
312 -0.7533 -0.00000
313 -0.6873 -0.00000
314 -0.5975 -0.00000
315 -0.5120 -0.00000
316 -0.5042 -0.00000
317 -0.4534 -0.00000
318 -0.4096 -0.00000
319 -0.3629 -0.00000
320 -0.3508 -0.00000
321 -0.2117 -0.00000
322 -0.1787 -0.00000
323 -0.1274 -0.00000
324 -0.0881 -0.00000
325 -0.0390 -0.00000
326 -0.0148 -0.00000
327 0.0539 -0.00000
328 0.0756 -0.00000
329 0.0953 -0.00000
330 0.1688 -0.00000
331 0.1985 -0.00000
332 0.2085 -0.00000
333 0.2160 -0.00000
334 0.3004 -0.00000
335 0.3198 -0.00000
336 0.3796 -0.00000
337 0.4132 -0.00000
338 0.4418 -0.00000
339 0.5215 -0.00000
340 0.5299 -0.00000
341 0.5742 -0.00000
342 0.5945 -0.00000
343 0.6711 -0.00000
344 0.6944 -0.00000
345 0.7330 -0.00000
346 0.7485 -0.00000
347 0.7911 -0.00000
348 0.8176 -0.00000
349 0.8362 -0.00000
350 0.8765 -0.00000
351 0.9165 -0.00000
352 0.9494 -0.00000
353 0.9917 -0.00000
354 1.0230 -0.00000
355 1.0428 -0.00000
356 1.0969 -0.00000
357 1.1437 -0.00000
358 1.1660 -0.00000
359 1.1937 -0.00000
360 1.2569 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2853 2.00000
2 -24.1754 2.00000
3 -23.8751 2.00000
4 -23.7819 2.00000
5 -23.7337 2.00000
6 -23.6827 2.00000
7 -23.5807 2.00000
8 -23.4465 2.00000
9 -23.3387 2.00000
10 -23.2798 2.00000
11 -23.1897 2.00000
12 -23.1164 2.00000
13 -23.0380 2.00000
14 -22.9510 2.00000
15 -22.9374 2.00000
16 -22.8206 2.00000
17 -22.6541 2.00000
18 -22.3803 2.00000
19 -22.3669 2.00000
20 -22.3592 2.00000
21 -22.2844 2.00000
22 -22.1104 2.00000
23 -21.9381 2.00000
24 -21.8314 2.00000
25 -21.7883 2.00000
26 -21.3782 2.00000
27 -21.3381 2.00000
28 -21.2999 2.00000
29 -21.2387 2.00000
30 -21.2056 2.00000
31 -21.1874 2.00000
32 -21.1817 2.00000
33 -21.0712 2.00000
34 -20.9874 2.00000
35 -20.8986 2.00000
36 -20.7837 2.00000
37 -20.5581 2.00000
38 -17.2236 2.00000
39 -15.0265 2.00000
40 -14.4258 2.00000
41 -13.1893 2.00000
42 -13.0091 2.00000
43 -12.9723 2.00000
44 -12.8718 2.00000
45 -12.8193 2.00000
46 -12.7393 2.00000
47 -12.5893 2.00000
48 -12.5465 2.00000
49 -12.4558 2.00000
50 -12.2831 2.00000
51 -12.2409 2.00000
52 -12.1404 2.00000
53 -12.0097 2.00000
54 -11.9815 2.00000
55 -11.9086 2.00000
56 -11.8234 2.00000
57 -11.7841 2.00000
58 -11.7123 2.00000
59 -11.6658 2.00000
60 -11.6135 2.00000
61 -11.5563 2.00000
62 -11.4883 2.00000
63 -11.4527 2.00000
64 -11.4007 2.00000
65 -11.3362 2.00000
66 -11.2786 2.00000
67 -11.2504 2.00000
68 -11.2224 2.00000
69 -11.1626 2.00000
70 -11.0252 2.00000
71 -10.9881 2.00000
72 -10.9295 2.00000
73 -10.7932 2.00000
74 -10.7311 2.00000
75 -10.6623 2.00000
76 -10.5786 2.00000
77 -10.5070 2.00000
78 -10.4455 2.00000
79 -10.3709 2.00000
80 -10.3376 2.00000
81 -10.2566 2.00000
82 -10.2057 2.00000
83 -10.1667 2.00000
84 -10.1257 2.00000
85 -10.0977 2.00000
86 -10.0440 2.00000
87 -10.0206 2.00000
88 -9.9672 2.00000
89 -9.9510 2.00000
90 -9.9034 2.00000
91 -9.7980 2.00000
92 -9.7883 2.00000
93 -9.7370 2.00000
94 -9.7121 2.00000
95 -9.6731 2.00000
96 -9.6363 2.00000
97 -9.6073 2.00000
98 -9.5910 2.00000
99 -9.5620 2.00000
100 -9.5296 2.00000
101 -9.4763 2.00000
102 -9.4555 2.00000
103 -9.4108 2.00000
104 -9.3676 2.00000
105 -9.3247 2.00000
106 -9.2942 2.00000
107 -9.2761 2.00000
108 -9.2396 2.00000
109 -9.2239 2.00000
110 -9.1857 2.00000
111 -9.1457 2.00000
112 -9.0939 2.00000
113 -9.0498 2.00000
114 -9.0222 2.00000
115 -8.9375 2.00000
116 -8.9111 2.00000
117 -8.8705 2.00000
118 -8.8447 2.00000
119 -8.8295 2.00000
120 -8.7898 2.00000
121 -8.7210 2.00000
122 -8.6459 2.00000
123 -8.5996 2.00000
124 -8.5350 2.00000
125 -8.4923 2.00000
126 -8.3980 2.00000
127 -8.3441 2.00000
128 -8.2787 2.00000
129 -8.2546 2.00000
130 -8.2115 2.00000
131 -8.1893 2.00000
132 -8.1463 2.00000
133 -8.1254 2.00000
134 -8.0949 2.00000
135 -8.0316 2.00000
136 -8.0142 2.00000
137 -7.9355 2.00000
138 -7.9078 2.00000
139 -7.8975 2.00000
140 -7.8714 2.00000
141 -7.8393 2.00000
142 -7.7919 2.00000
143 -7.7776 2.00000
144 -7.7272 2.00000
145 -7.6877 2.00000
146 -7.6437 2.00000
147 -7.6113 2.00000
148 -7.5628 2.00000
149 -7.5469 2.00000
150 -7.4890 2.00000
151 -7.4523 2.00000
152 -7.4091 2.00000
153 -7.3792 2.00000
154 -7.3478 2.00000
155 -7.3282 2.00000
156 -7.2903 2.00000
157 -7.2602 2.00000
158 -7.2406 2.00000
159 -7.1948 2.00000
160 -7.1804 2.00000
161 -7.1460 2.00000
162 -7.1050 2.00000
163 -7.0797 2.00000
164 -7.0587 2.00000
165 -7.0199 2.00000
166 -6.9952 2.00000
167 -6.9551 2.00000
168 -6.9364 2.00000
169 -6.8952 2.00000
170 -6.8663 2.00000
171 -6.8431 2.00000
172 -6.8333 2.00000
173 -6.8269 2.00000
174 -6.8213 2.00000
175 -6.8076 2.00000
176 -6.7620 2.00000
177 -6.7418 2.00000
178 -6.6994 2.00000
179 -6.6862 2.00000
180 -6.6278 2.00000
181 -6.6139 2.00000
182 -6.5892 2.00000
183 -6.5738 2.00000
184 -6.5383 2.00000
185 -6.5302 2.00000
186 -6.4952 2.00000
187 -6.4430 2.00000
188 -6.4038 2.00000
189 -6.3951 2.00000
190 -6.3614 2.00000
191 -6.3449 2.00000
192 -6.3055 2.00000
193 -6.2755 2.00000
194 -6.2597 2.00000
195 -6.1893 2.00000
196 -6.1677 2.00000
197 -6.0754 2.00000
198 -6.0255 2.00000
199 -6.0042 2.00000
200 -5.9716 2.00000
201 -5.9345 2.00000
202 -5.9097 2.00000
203 -5.8706 2.00000
204 -5.7843 2.00000
205 -5.7434 2.00000
206 -5.6820 2.00000
207 -5.6090 2.00000
208 -5.5806 2.00000
209 -5.5299 2.00000
210 -5.4891 2.00000
211 -5.4043 2.00000
212 -5.3298 2.00000
213 -5.2911 2.00000
214 -5.2593 2.00000
215 -5.2168 2.00000
216 -5.1997 2.00000
217 -5.1841 2.00000
218 -5.1725 2.00000
219 -5.0891 2.00000
220 -5.0642 2.00000
221 -5.0496 2.00000
222 -5.0295 2.00000
223 -5.0164 2.00000
224 -4.9956 2.00000
225 -4.9822 2.00000
226 -4.9445 2.00000
227 -4.8959 2.00000
228 -4.8066 2.00000
229 -4.7611 2.00000
230 -4.7375 2.00000
231 -4.7128 2.00000
232 -4.6910 2.00000
233 -4.6464 2.00000
234 -4.6052 2.00000
235 -4.5741 2.00000
236 -4.5633 2.00000
237 -4.4754 2.00000
238 -4.4286 2.00000
239 -4.3890 2.00000
240 -4.3273 2.00000
241 -4.2289 2.00000
242 -4.1605 2.00000
243 -4.1384 2.00000
244 -4.0956 2.00000
245 -4.0518 2.00000
246 -3.9986 2.00000
247 -3.9428 2.00000
248 -3.9088 2.00000
249 -3.8798 2.00000
250 -3.8657 2.00000
251 -3.8305 2.00000
252 -3.7748 2.00000
253 -3.7264 2.00000
254 -3.6777 2.00000
255 -3.6477 2.00000
256 -3.5599 2.00000
257 -3.5000 2.00000
258 -3.4569 2.00000
259 -3.3997 2.00000
260 -3.3630 2.00000
261 -3.3167 2.00000
262 -3.2255 2.00000
263 -3.1867 2.00000
264 -3.1172 2.00000
265 -3.0428 2.00000
266 -3.0005 2.00000
267 -2.9459 2.00000
268 -2.9163 2.00000
269 -2.8815 2.00000
270 -2.8286 2.00000
271 -2.8039 2.00001
272 -2.7670 2.00002
273 -2.6873 2.00023
274 -2.6555 2.00053
275 -2.6441 2.00071
276 -2.6321 2.00096
277 -2.6000 2.00205
278 -2.5611 2.00473
279 -2.5415 2.00696
280 -2.4769 2.02101
281 -2.4615 2.02625
282 -2.3946 2.05525
283 -2.3158 2.06590
284 -2.2839 2.03745
285 -2.2708 2.01606
286 -2.2448 1.95322
287 -2.2178 1.85480
288 -2.1650 1.55766
289 -2.1059 1.09669
290 -2.0820 0.89476
291 -2.0243 0.44478
292 -1.9469 0.05523
293 -1.8887 -0.05572
294 -1.8044 -0.05960
295 -1.7541 -0.03695
296 -1.7107 -0.02061
297 -1.6576 -0.00843
298 -1.6076 -0.00309
299 -1.5871 -0.00196
300 -1.5316 -0.00051
301 -1.4877 -0.00015
302 -1.4454 -0.00004
303 -1.4273 -0.00003
304 -1.3628 -0.00000
305 -1.2839 -0.00000
306 -1.2561 -0.00000
307 -1.1164 -0.00000
308 -1.0568 -0.00000
309 -0.9659 -0.00000
310 -0.8721 -0.00000
311 -0.8030 -0.00000
312 -0.7167 -0.00000
313 -0.6442 -0.00000
314 -0.5816 -0.00000
315 -0.5347 -0.00000
316 -0.4503 -0.00000
317 -0.4183 -0.00000
318 -0.3336 -0.00000
319 -0.3001 -0.00000
320 -0.2568 -0.00000
321 -0.1992 -0.00000
322 -0.1762 -0.00000
323 -0.1486 -0.00000
324 -0.0922 -0.00000
325 -0.0307 -0.00000
326 0.0027 -0.00000
327 0.0517 -0.00000
328 0.0748 -0.00000
329 0.1291 -0.00000
330 0.1761 -0.00000
331 0.2174 -0.00000
332 0.2696 -0.00000
333 0.2934 -0.00000
334 0.3229 -0.00000
335 0.3474 -0.00000
336 0.3895 -0.00000
337 0.4125 -0.00000
338 0.4388 -0.00000
339 0.4830 -0.00000
340 0.5369 -0.00000
341 0.5538 -0.00000
342 0.6264 -0.00000
343 0.6759 -0.00000
344 0.6925 -0.00000
345 0.7276 -0.00000
346 0.7579 -0.00000
347 0.8012 -0.00000
348 0.8152 -0.00000
349 0.8789 -0.00000
350 0.9071 -0.00000
351 0.9776 -0.00000
352 0.9931 -0.00000
353 1.0332 -0.00000
354 1.0565 -0.00000
355 1.0818 -0.00000
356 1.1050 -0.00000
357 1.1402 -0.00000
358 1.1753 -0.00000
359 1.2129 -0.00000
360 1.2436 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2863 2.00000
2 -24.1741 2.00000
3 -23.8847 2.00000
4 -23.7699 2.00000
5 -23.7362 2.00000
6 -23.6765 2.00000
7 -23.5783 2.00000
8 -23.4530 2.00000
9 -23.3409 2.00000
10 -23.2768 2.00000
11 -23.1953 2.00000
12 -23.1183 2.00000
13 -23.0409 2.00000
14 -22.9480 2.00000
15 -22.9367 2.00000
16 -22.8191 2.00000
17 -22.6534 2.00000
18 -22.3792 2.00000
19 -22.3669 2.00000
20 -22.3595 2.00000
21 -22.2817 2.00000
22 -22.1124 2.00000
23 -21.9391 2.00000
24 -21.8302 2.00000
25 -21.7886 2.00000
26 -21.3844 2.00000
27 -21.3351 2.00000
28 -21.2920 2.00000
29 -21.2451 2.00000
30 -21.2064 2.00000
31 -21.1792 2.00000
32 -21.1751 2.00000
33 -21.0860 2.00000
34 -20.9826 2.00000
35 -20.9055 2.00000
36 -20.7796 2.00000
37 -20.5580 2.00000
38 -17.2236 2.00000
39 -15.0265 2.00000
40 -14.4258 2.00000
41 -13.2434 2.00000
42 -13.1523 2.00000
43 -12.8685 2.00000
44 -12.7670 2.00000
45 -12.6947 2.00000
46 -12.5925 2.00000
47 -12.5518 2.00000
48 -12.5209 2.00000
49 -12.4549 2.00000
50 -12.3789 2.00000
51 -12.3212 2.00000
52 -12.2736 2.00000
53 -12.1639 2.00000
54 -12.0276 2.00000
55 -11.9407 2.00000
56 -11.8550 2.00000
57 -11.7981 2.00000
58 -11.7443 2.00000
59 -11.7099 2.00000
60 -11.5594 2.00000
61 -11.5208 2.00000
62 -11.4837 2.00000
63 -11.4213 2.00000
64 -11.3560 2.00000
65 -11.3060 2.00000
66 -11.2884 2.00000
67 -11.2057 2.00000
68 -11.1202 2.00000
69 -11.0823 2.00000
70 -11.0544 2.00000
71 -10.9934 2.00000
72 -10.9720 2.00000
73 -10.7735 2.00000
74 -10.7272 2.00000
75 -10.6934 2.00000
76 -10.5569 2.00000
77 -10.5161 2.00000
78 -10.4526 2.00000
79 -10.4100 2.00000
80 -10.3388 2.00000
81 -10.2921 2.00000
82 -10.2536 2.00000
83 -10.2142 2.00000
84 -10.1143 2.00000
85 -10.0919 2.00000
86 -10.0168 2.00000
87 -9.9975 2.00000
88 -9.9609 2.00000
89 -9.9068 2.00000
90 -9.8516 2.00000
91 -9.8176 2.00000
92 -9.7597 2.00000
93 -9.7335 2.00000
94 -9.6726 2.00000
95 -9.6500 2.00000
96 -9.6056 2.00000
97 -9.5811 2.00000
98 -9.5673 2.00000
99 -9.5146 2.00000
100 -9.4875 2.00000
101 -9.4646 2.00000
102 -9.4355 2.00000
103 -9.4068 2.00000
104 -9.3870 2.00000
105 -9.3606 2.00000
106 -9.3190 2.00000
107 -9.2927 2.00000
108 -9.2240 2.00000
109 -9.1996 2.00000
110 -9.1641 2.00000
111 -9.1222 2.00000
112 -9.0687 2.00000
113 -9.0306 2.00000
114 -8.9547 2.00000
115 -8.9440 2.00000
116 -8.9074 2.00000
117 -8.8901 2.00000
118 -8.8829 2.00000
119 -8.8339 2.00000
120 -8.7636 2.00000
121 -8.6862 2.00000
122 -8.6457 2.00000
123 -8.6026 2.00000
124 -8.5783 2.00000
125 -8.5203 2.00000
126 -8.4603 2.00000
127 -8.4068 2.00000
128 -8.3919 2.00000
129 -8.3327 2.00000
130 -8.3107 2.00000
131 -8.2633 2.00000
132 -8.1701 2.00000
133 -8.1243 2.00000
134 -8.1026 2.00000
135 -8.0640 2.00000
136 -8.0394 2.00000
137 -7.9993 2.00000
138 -7.9580 2.00000
139 -7.9118 2.00000
140 -7.8858 2.00000
141 -7.8466 2.00000
142 -7.8260 2.00000
143 -7.8037 2.00000
144 -7.7817 2.00000
145 -7.7163 2.00000
146 -7.6719 2.00000
147 -7.6322 2.00000
148 -7.5864 2.00000
149 -7.5424 2.00000
150 -7.5177 2.00000
151 -7.4514 2.00000
152 -7.4251 2.00000
153 -7.3984 2.00000
154 -7.3207 2.00000
155 -7.2957 2.00000
156 -7.2653 2.00000
157 -7.2228 2.00000
158 -7.2046 2.00000
159 -7.1871 2.00000
160 -7.1562 2.00000
161 -7.1286 2.00000
162 -7.1077 2.00000
163 -7.0840 2.00000
164 -7.0353 2.00000
165 -7.0023 2.00000
166 -6.9802 2.00000
167 -6.9284 2.00000
168 -6.8902 2.00000
169 -6.8802 2.00000
170 -6.8430 2.00000
171 -6.8273 2.00000
172 -6.8268 2.00000
173 -6.8214 2.00000
174 -6.8141 2.00000
175 -6.7781 2.00000
176 -6.7606 2.00000
177 -6.7316 2.00000
178 -6.6891 2.00000
179 -6.6529 2.00000
180 -6.6239 2.00000
181 -6.5855 2.00000
182 -6.5531 2.00000
183 -6.5399 2.00000
184 -6.5000 2.00000
185 -6.4874 2.00000
186 -6.4525 2.00000
187 -6.4295 2.00000
188 -6.3943 2.00000
189 -6.3658 2.00000
190 -6.3225 2.00000
191 -6.2847 2.00000
192 -6.2411 2.00000
193 -6.1868 2.00000
194 -6.1599 2.00000
195 -6.1341 2.00000
196 -6.1060 2.00000
197 -6.0886 2.00000
198 -6.0500 2.00000
199 -5.9993 2.00000
200 -5.9768 2.00000
201 -5.9422 2.00000
202 -5.8957 2.00000
203 -5.8604 2.00000
204 -5.8275 2.00000
205 -5.7871 2.00000
206 -5.7537 2.00000
207 -5.7238 2.00000
208 -5.6498 2.00000
209 -5.6324 2.00000
210 -5.5990 2.00000
211 -5.5719 2.00000
212 -5.4558 2.00000
213 -5.3450 2.00000
214 -5.2309 2.00000
215 -5.2117 2.00000
216 -5.1731 2.00000
217 -5.1327 2.00000
218 -5.1141 2.00000
219 -5.0895 2.00000
220 -5.0534 2.00000
221 -5.0325 2.00000
222 -5.0175 2.00000
223 -4.9579 2.00000
224 -4.9264 2.00000
225 -4.8872 2.00000
226 -4.8002 2.00000
227 -4.7572 2.00000
228 -4.7222 2.00000
229 -4.7071 2.00000
230 -4.6805 2.00000
231 -4.6403 2.00000
232 -4.5816 2.00000
233 -4.5478 2.00000
234 -4.5318 2.00000
235 -4.4889 2.00000
236 -4.4565 2.00000
237 -4.4446 2.00000
238 -4.3796 2.00000
239 -4.3539 2.00000
240 -4.3392 2.00000
241 -4.3002 2.00000
242 -4.2634 2.00000
243 -4.2421 2.00000
244 -4.2219 2.00000
245 -4.1782 2.00000
246 -4.1364 2.00000
247 -4.0959 2.00000
248 -4.0816 2.00000
249 -4.0465 2.00000
250 -4.0175 2.00000
251 -3.9334 2.00000
252 -3.8649 2.00000
253 -3.8376 2.00000
254 -3.7117 2.00000
255 -3.6841 2.00000
256 -3.5575 2.00000
257 -3.5048 2.00000
258 -3.4771 2.00000
259 -3.4430 2.00000
260 -3.2948 2.00000
261 -3.2514 2.00000
262 -3.1597 2.00000
263 -3.1168 2.00000
264 -3.0794 2.00000
265 -3.0349 2.00000
266 -2.9969 2.00000
267 -2.8991 2.00000
268 -2.8677 2.00000
269 -2.8508 2.00000
270 -2.8303 2.00000
271 -2.7623 2.00002
272 -2.7495 2.00004
273 -2.7007 2.00016
274 -2.6560 2.00053
275 -2.6422 2.00075
276 -2.6051 2.00182
277 -2.5786 2.00328
278 -2.5588 2.00495
279 -2.5079 2.01279
280 -2.4775 2.02085
281 -2.4649 2.02503
282 -2.4488 2.03109
283 -2.4152 2.04578
284 -2.3856 2.05915
285 -2.3444 2.07073
286 -2.3120 2.06398
287 -2.3049 2.05948
288 -2.2402 1.93877
289 -2.1584 1.51163
290 -2.1297 1.29308
291 -1.9470 0.05538
292 -1.8389 -0.07011
293 -1.7721 -0.04504
294 -1.7315 -0.02774
295 -1.6623 -0.00919
296 -1.6144 -0.00357
297 -1.5952 -0.00235
298 -1.5424 -0.00067
299 -1.5162 -0.00034
300 -1.4887 -0.00016
301 -1.4634 -0.00008
302 -1.3701 -0.00000
303 -1.3243 -0.00000
304 -1.2680 -0.00000
305 -1.2300 -0.00000
306 -1.1623 -0.00000
307 -1.1176 -0.00000
308 -1.0835 -0.00000
309 -1.0026 -0.00000
310 -0.9833 -0.00000
311 -0.8768 -0.00000
312 -0.7923 -0.00000
313 -0.7384 -0.00000
314 -0.6881 -0.00000
315 -0.6051 -0.00000
316 -0.5154 -0.00000
317 -0.4394 -0.00000
318 -0.3801 -0.00000
319 -0.3558 -0.00000
320 -0.2753 -0.00000
321 -0.2394 -0.00000
322 -0.2119 -0.00000
323 -0.1660 -0.00000
324 -0.0898 -0.00000
325 -0.0324 -0.00000
326 0.0060 -0.00000
327 0.0349 -0.00000
328 0.0999 -0.00000
329 0.1566 -0.00000
330 0.1713 -0.00000
331 0.2107 -0.00000
332 0.2357 -0.00000
333 0.2587 -0.00000
334 0.2847 -0.00000
335 0.3197 -0.00000
336 0.3630 -0.00000
337 0.4088 -0.00000
338 0.4396 -0.00000
339 0.4849 -0.00000
340 0.5371 -0.00000
341 0.5859 -0.00000
342 0.6032 -0.00000
343 0.6364 -0.00000
344 0.6665 -0.00000
345 0.6772 -0.00000
346 0.7342 -0.00000
347 0.7710 -0.00000
348 0.7972 -0.00000
349 0.8360 -0.00000
350 0.8803 -0.00000
351 0.9223 -0.00000
352 0.9473 -0.00000
353 0.9949 -0.00000
354 1.0298 -0.00000
355 1.0675 -0.00000
356 1.0979 -0.00000
357 1.1372 -0.00000
358 1.1822 -0.00000
359 1.2096 -0.00000
360 1.2317 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2852 2.00000
2 -24.1754 2.00000
3 -23.8759 2.00000
4 -23.7824 2.00000
5 -23.7310 2.00000
6 -23.6820 2.00000
7 -23.5837 2.00000
8 -23.4462 2.00000
9 -23.3387 2.00000
10 -23.2777 2.00000
11 -23.1918 2.00000
12 -23.1149 2.00000
13 -23.0392 2.00000
14 -22.9501 2.00000
15 -22.9376 2.00000
16 -22.8210 2.00000
17 -22.6540 2.00000
18 -22.3798 2.00000
19 -22.3675 2.00000
20 -22.3590 2.00000
21 -22.2844 2.00000
22 -22.1104 2.00000
23 -21.9381 2.00000
24 -21.8314 2.00000
25 -21.7883 2.00000
26 -21.3782 2.00000
27 -21.3381 2.00000
28 -21.2999 2.00000
29 -21.2388 2.00000
30 -21.2055 2.00000
31 -21.1866 2.00000
32 -21.1823 2.00000
33 -21.0711 2.00000
34 -20.9875 2.00000
35 -20.8985 2.00000
36 -20.7837 2.00000
37 -20.5580 2.00000
38 -17.2236 2.00000
39 -15.0265 2.00000
40 -14.4258 2.00000
41 -13.1504 2.00000
42 -13.1065 2.00000
43 -12.9681 2.00000
44 -12.7958 2.00000
45 -12.7535 2.00000
46 -12.7449 2.00000
47 -12.6395 2.00000
48 -12.6222 2.00000
49 -12.4254 2.00000
50 -12.2928 2.00000
51 -12.2231 2.00000
52 -12.1073 2.00000
53 -12.0151 2.00000
54 -11.9863 2.00000
55 -11.9336 2.00000
56 -11.8418 2.00000
57 -11.7933 2.00000
58 -11.6999 2.00000
59 -11.6145 2.00000
60 -11.5799 2.00000
61 -11.5628 2.00000
62 -11.4976 2.00000
63 -11.4732 2.00000
64 -11.4368 2.00000
65 -11.3701 2.00000
66 -11.3294 2.00000
67 -11.2630 2.00000
68 -11.1946 2.00000
69 -11.0723 2.00000
70 -11.0010 2.00000
71 -10.9721 2.00000
72 -10.9034 2.00000
73 -10.8224 2.00000
74 -10.7441 2.00000
75 -10.6787 2.00000
76 -10.5975 2.00000
77 -10.5004 2.00000
78 -10.4525 2.00000
79 -10.3486 2.00000
80 -10.3200 2.00000
81 -10.2652 2.00000
82 -10.2225 2.00000
83 -10.1770 2.00000
84 -10.1248 2.00000
85 -10.0991 2.00000
86 -10.0707 2.00000
87 -10.0315 2.00000
88 -9.9827 2.00000
89 -9.9307 2.00000
90 -9.9113 2.00000
91 -9.8184 2.00000
92 -9.7951 2.00000
93 -9.7316 2.00000
94 -9.7023 2.00000
95 -9.6659 2.00000
96 -9.6461 2.00000
97 -9.6048 2.00000
98 -9.5785 2.00000
99 -9.5506 2.00000
100 -9.5008 2.00000
101 -9.4677 2.00000
102 -9.4331 2.00000
103 -9.4151 2.00000
104 -9.3870 2.00000
105 -9.3276 2.00000
106 -9.3109 2.00000
107 -9.2673 2.00000
108 -9.2386 2.00000
109 -9.1955 2.00000
110 -9.1698 2.00000
111 -9.1571 2.00000
112 -9.0959 2.00000
113 -9.0721 2.00000
114 -9.0089 2.00000
115 -8.9582 2.00000
116 -8.9280 2.00000
117 -8.8780 2.00000
118 -8.8406 2.00000
119 -8.8239 2.00000
120 -8.7801 2.00000
121 -8.7025 2.00000
122 -8.6333 2.00000
123 -8.5726 2.00000
124 -8.5432 2.00000
125 -8.4935 2.00000
126 -8.4053 2.00000
127 -8.3535 2.00000
128 -8.3204 2.00000
129 -8.2758 2.00000
130 -8.2304 2.00000
131 -8.1914 2.00000
132 -8.1543 2.00000
133 -8.0922 2.00000
134 -8.0586 2.00000
135 -8.0344 2.00000
136 -8.0112 2.00000
137 -7.9601 2.00000
138 -7.9143 2.00000
139 -7.8756 2.00000
140 -7.8519 2.00000
141 -7.8446 2.00000
142 -7.8172 2.00000
143 -7.7636 2.00000
144 -7.7213 2.00000
145 -7.6699 2.00000
146 -7.6408 2.00000
147 -7.5990 2.00000
148 -7.5816 2.00000
149 -7.5256 2.00000
150 -7.5078 2.00000
151 -7.4518 2.00000
152 -7.4181 2.00000
153 -7.3921 2.00000
154 -7.3419 2.00000
155 -7.3076 2.00000
156 -7.2967 2.00000
157 -7.2759 2.00000
158 -7.2386 2.00000
159 -7.1921 2.00000
160 -7.1681 2.00000
161 -7.1347 2.00000
162 -7.1077 2.00000
163 -7.0846 2.00000
164 -7.0392 2.00000
165 -7.0118 2.00000
166 -6.9902 2.00000
167 -6.9580 2.00000
168 -6.9157 2.00000
169 -6.8931 2.00000
170 -6.8742 2.00000
171 -6.8430 2.00000
172 -6.8327 2.00000
173 -6.8269 2.00000
174 -6.8213 2.00000
175 -6.8084 2.00000
176 -6.7728 2.00000
177 -6.7512 2.00000
178 -6.7073 2.00000
179 -6.6928 2.00000
180 -6.6743 2.00000
181 -6.6214 2.00000
182 -6.6028 2.00000
183 -6.5928 2.00000
184 -6.5633 2.00000
185 -6.5283 2.00000
186 -6.4868 2.00000
187 -6.4597 2.00000
188 -6.4205 2.00000
189 -6.4017 2.00000
190 -6.3702 2.00000
191 -6.3373 2.00000
192 -6.3086 2.00000
193 -6.2718 2.00000
194 -6.2246 2.00000
195 -6.1914 2.00000
196 -6.1218 2.00000
197 -6.0800 2.00000
198 -6.0285 2.00000
199 -5.9914 2.00000
200 -5.9514 2.00000
201 -5.9347 2.00000
202 -5.8893 2.00000
203 -5.8623 2.00000
204 -5.8089 2.00000
205 -5.7588 2.00000
206 -5.7346 2.00000
207 -5.6788 2.00000
208 -5.5955 2.00000
209 -5.5656 2.00000
210 -5.4383 2.00000
211 -5.3589 2.00000
212 -5.3348 2.00000
213 -5.2599 2.00000
214 -5.2329 2.00000
215 -5.2229 2.00000
216 -5.1921 2.00000
217 -5.1668 2.00000
218 -5.1355 2.00000
219 -5.1014 2.00000
220 -5.0864 2.00000
221 -5.0408 2.00000
222 -5.0166 2.00000
223 -4.9938 2.00000
224 -4.9828 2.00000
225 -4.9125 2.00000
226 -4.9030 2.00000
227 -4.8560 2.00000
228 -4.7991 2.00000
229 -4.7667 2.00000
230 -4.7316 2.00000
231 -4.7168 2.00000
232 -4.6956 2.00000
233 -4.6072 2.00000
234 -4.5830 2.00000
235 -4.5264 2.00000
236 -4.4922 2.00000
237 -4.4774 2.00000
238 -4.4233 2.00000
239 -4.3776 2.00000
240 -4.3712 2.00000
241 -4.2582 2.00000
242 -4.2483 2.00000
243 -4.1842 2.00000
244 -4.1693 2.00000
245 -4.1171 2.00000
246 -4.0820 2.00000
247 -4.0422 2.00000
248 -3.9964 2.00000
249 -3.9547 2.00000
250 -3.9046 2.00000
251 -3.8460 2.00000
252 -3.7821 2.00000
253 -3.7125 2.00000
254 -3.5990 2.00000
255 -3.5861 2.00000
256 -3.5087 2.00000
257 -3.4639 2.00000
258 -3.4289 2.00000
259 -3.3492 2.00000
260 -3.3312 2.00000
261 -3.3226 2.00000
262 -3.1989 2.00000
263 -3.1810 2.00000
264 -3.0965 2.00000
265 -3.0695 2.00000
266 -3.0051 2.00000
267 -2.9681 2.00000
268 -2.9407 2.00000
269 -2.8746 2.00000
270 -2.8297 2.00000
271 -2.7605 2.00003
272 -2.7354 2.00006
273 -2.7091 2.00012
274 -2.6859 2.00024
275 -2.6511 2.00060
276 -2.6099 2.00163
277 -2.5950 2.00229
278 -2.5499 2.00592
279 -2.5230 2.00981
280 -2.4852 2.01851
281 -2.4639 2.02536
282 -2.4124 2.04711
283 -2.3846 2.05958
284 -2.3276 2.06974
285 -2.2956 2.05141
286 -2.2367 1.92736
287 -2.1856 1.68918
288 -2.1404 1.37756
289 -2.1022 1.06565
290 -2.0785 0.86486
291 -2.0270 0.46307
292 -1.9955 0.26524
293 -1.9406 0.03641
294 -1.8343 -0.06932
295 -1.7482 -0.03440
296 -1.6552 -0.00806
297 -1.6070 -0.00305
298 -1.5577 -0.00098
299 -1.5262 -0.00044
300 -1.5073 -0.00027
301 -1.4593 -0.00007
302 -1.4052 -0.00001
303 -1.3671 -0.00000
304 -1.3067 -0.00000
305 -1.2499 -0.00000
306 -1.1752 -0.00000
307 -1.1532 -0.00000
308 -1.0717 -0.00000
309 -0.9709 -0.00000
310 -0.9416 -0.00000
311 -0.8975 -0.00000
312 -0.8062 -0.00000
313 -0.7182 -0.00000
314 -0.6705 -0.00000
315 -0.5088 -0.00000
316 -0.4504 -0.00000
317 -0.3985 -0.00000
318 -0.3281 -0.00000
319 -0.2768 -0.00000
320 -0.2475 -0.00000
321 -0.1874 -0.00000
322 -0.1266 -0.00000
323 -0.1004 -0.00000
324 -0.0684 -0.00000
325 -0.0404 -0.00000
326 0.0405 -0.00000
327 0.0640 -0.00000
328 0.0859 -0.00000
329 0.1435 -0.00000
330 0.1875 -0.00000
331 0.2316 -0.00000
332 0.2819 -0.00000
333 0.3279 -0.00000
334 0.3588 -0.00000
335 0.3821 -0.00000
336 0.4110 -0.00000
337 0.4500 -0.00000
338 0.4746 -0.00000
339 0.5039 -0.00000
340 0.5316 -0.00000
341 0.5663 -0.00000
342 0.5880 -0.00000
343 0.6052 -0.00000
344 0.6336 -0.00000
345 0.6800 -0.00000
346 0.7010 -0.00000
347 0.7243 -0.00000
348 0.7645 -0.00000
349 0.8271 -0.00000
350 0.8496 -0.00000
351 0.8962 -0.00000
352 0.9084 -0.00000
353 0.9704 -0.00000
354 0.9947 -0.00000
355 1.0258 -0.00000
356 1.0618 -0.00000
357 1.1198 -0.00000
358 1.1403 -0.00000
359 1.1824 -0.00000
360 1.2091 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2853 2.00000
2 -24.1754 2.00000
3 -23.8760 2.00000
4 -23.7822 2.00000
5 -23.7302 2.00000
6 -23.6840 2.00000
7 -23.5825 2.00000
8 -23.4466 2.00000
9 -23.3377 2.00000
10 -23.2794 2.00000
11 -23.1909 2.00000
12 -23.1155 2.00000
13 -23.0387 2.00000
14 -22.9500 2.00000
15 -22.9378 2.00000
16 -22.8211 2.00000
17 -22.6539 2.00000
18 -22.3799 2.00000
19 -22.3674 2.00000
20 -22.3590 2.00000
21 -22.2844 2.00000
22 -22.1104 2.00000
23 -21.9381 2.00000
24 -21.8314 2.00000
25 -21.7883 2.00000
26 -21.3784 2.00000
27 -21.3379 2.00000
28 -21.2999 2.00000
29 -21.2388 2.00000
30 -21.2055 2.00000
31 -21.1874 2.00000
32 -21.1817 2.00000
33 -21.0712 2.00000
34 -20.9875 2.00000
35 -20.8985 2.00000
36 -20.7837 2.00000
37 -20.5580 2.00000
38 -17.2236 2.00000
39 -15.0265 2.00000
40 -14.4258 2.00000
41 -13.1811 2.00000
42 -13.0439 2.00000
43 -12.9352 2.00000
44 -12.8636 2.00000
45 -12.8542 2.00000
46 -12.7458 2.00000
47 -12.5897 2.00000
48 -12.4785 2.00000
49 -12.4220 2.00000
50 -12.3733 2.00000
51 -12.2337 2.00000
52 -12.1403 2.00000
53 -12.0047 2.00000
54 -11.9752 2.00000
55 -11.9416 2.00000
56 -11.8279 2.00000
57 -11.7909 2.00000
58 -11.7145 2.00000
59 -11.6490 2.00000
60 -11.5684 2.00000
61 -11.5521 2.00000
62 -11.4971 2.00000
63 -11.4370 2.00000
64 -11.3926 2.00000
65 -11.3705 2.00000
66 -11.3314 2.00000
67 -11.2611 2.00000
68 -11.2160 2.00000
69 -11.1275 2.00000
70 -11.0652 2.00000
71 -10.9782 2.00000
72 -10.8438 2.00000
73 -10.7431 2.00000
74 -10.7156 2.00000
75 -10.6298 2.00000
76 -10.6090 2.00000
77 -10.5540 2.00000
78 -10.4456 2.00000
79 -10.4191 2.00000
80 -10.3569 2.00000
81 -10.2731 2.00000
82 -10.2271 2.00000
83 -10.1873 2.00000
84 -10.1466 2.00000
85 -10.0929 2.00000
86 -10.0529 2.00000
87 -10.0154 2.00000
88 -9.9705 2.00000
89 -9.9473 2.00000
90 -9.8975 2.00000
91 -9.7955 2.00000
92 -9.7708 2.00000
93 -9.7247 2.00000
94 -9.6945 2.00000
95 -9.6694 2.00000
96 -9.6406 2.00000
97 -9.5941 2.00000
98 -9.5811 2.00000
99 -9.5533 2.00000
100 -9.5102 2.00000
101 -9.4661 2.00000
102 -9.4494 2.00000
103 -9.4173 2.00000
104 -9.3716 2.00000
105 -9.3261 2.00000
106 -9.2988 2.00000
107 -9.2747 2.00000
108 -9.2491 2.00000
109 -9.2136 2.00000
110 -9.1758 2.00000
111 -9.1269 2.00000
112 -9.0840 2.00000
113 -9.0627 2.00000
114 -9.0363 2.00000
115 -8.9699 2.00000
116 -8.9050 2.00000
117 -8.8871 2.00000
118 -8.8582 2.00000
119 -8.8256 2.00000
120 -8.7943 2.00000
121 -8.7176 2.00000
122 -8.6444 2.00000
123 -8.5713 2.00000
124 -8.5334 2.00000
125 -8.4734 2.00000
126 -8.3915 2.00000
127 -8.3166 2.00000
128 -8.2954 2.00000
129 -8.2657 2.00000
130 -8.2503 2.00000
131 -8.2103 2.00000
132 -8.1956 2.00000
133 -8.1035 2.00000
134 -8.0762 2.00000
135 -8.0388 2.00000
136 -7.9954 2.00000
137 -7.9560 2.00000
138 -7.9147 2.00000
139 -7.8832 2.00000
140 -7.8532 2.00000
141 -7.8363 2.00000
142 -7.7992 2.00000
143 -7.7558 2.00000
144 -7.7316 2.00000
145 -7.6736 2.00000
146 -7.6530 2.00000
147 -7.6028 2.00000
148 -7.5585 2.00000
149 -7.5375 2.00000
150 -7.4858 2.00000
151 -7.4437 2.00000
152 -7.4087 2.00000
153 -7.3916 2.00000
154 -7.3595 2.00000
155 -7.3191 2.00000
156 -7.2973 2.00000
157 -7.2603 2.00000
158 -7.2539 2.00000
159 -7.1886 2.00000
160 -7.1712 2.00000
161 -7.1237 2.00000
162 -7.1004 2.00000
163 -7.0813 2.00000
164 -7.0406 2.00000
165 -7.0169 2.00000
166 -6.9875 2.00000
167 -6.9577 2.00000
168 -6.9261 2.00000
169 -6.9110 2.00000
170 -6.8847 2.00000
171 -6.8431 2.00000
172 -6.8403 2.00000
173 -6.8269 2.00000
174 -6.8213 2.00000
175 -6.7946 2.00000
176 -6.7716 2.00000
177 -6.7587 2.00000
178 -6.7088 2.00000
179 -6.6741 2.00000
180 -6.6414 2.00000
181 -6.6323 2.00000
182 -6.6202 2.00000
183 -6.5765 2.00000
184 -6.5631 2.00000
185 -6.5229 2.00000
186 -6.5041 2.00000
187 -6.4824 2.00000
188 -6.4258 2.00000
189 -6.3947 2.00000
190 -6.3685 2.00000
191 -6.3312 2.00000
192 -6.3060 2.00000
193 -6.2688 2.00000
194 -6.2459 2.00000
195 -6.1741 2.00000
196 -6.0984 2.00000
197 -6.0633 2.00000
198 -6.0236 2.00000
199 -5.9990 2.00000
200 -5.9741 2.00000
201 -5.9482 2.00000
202 -5.8910 2.00000
203 -5.8611 2.00000
204 -5.8044 2.00000
205 -5.7593 2.00000
206 -5.7329 2.00000
207 -5.6930 2.00000
208 -5.6182 2.00000
209 -5.5572 2.00000
210 -5.4368 2.00000
211 -5.3677 2.00000
212 -5.3186 2.00000
213 -5.2478 2.00000
214 -5.2300 2.00000
215 -5.2167 2.00000
216 -5.1912 2.00000
217 -5.1618 2.00000
218 -5.1118 2.00000
219 -5.0841 2.00000
220 -5.0740 2.00000
221 -5.0402 2.00000
222 -5.0285 2.00000
223 -5.0045 2.00000
224 -4.9710 2.00000
225 -4.9318 2.00000
226 -4.8995 2.00000
227 -4.8222 2.00000
228 -4.8017 2.00000
229 -4.7622 2.00000
230 -4.7429 2.00000
231 -4.7141 2.00000
232 -4.6455 2.00000
233 -4.6312 2.00000
234 -4.5796 2.00000
235 -4.5548 2.00000
236 -4.5214 2.00000
237 -4.4964 2.00000
238 -4.4501 2.00000
239 -4.4208 2.00000
240 -4.3873 2.00000
241 -4.3301 2.00000
242 -4.2734 2.00000
243 -4.2264 2.00000
244 -4.1329 2.00000
245 -4.0895 2.00000
246 -4.0536 2.00000
247 -4.0080 2.00000
248 -3.9602 2.00000
249 -3.9031 2.00000
250 -3.8609 2.00000
251 -3.8472 2.00000
252 -3.7592 2.00000
253 -3.7140 2.00000
254 -3.6491 2.00000
255 -3.5464 2.00000
256 -3.5324 2.00000
257 -3.4839 2.00000
258 -3.4251 2.00000
259 -3.3788 2.00000
260 -3.3426 2.00000
261 -3.2594 2.00000
262 -3.2040 2.00000
263 -3.1594 2.00000
264 -3.1139 2.00000
265 -3.0742 2.00000
266 -3.0149 2.00000
267 -2.9920 2.00000
268 -2.9266 2.00000
269 -2.8829 2.00000
270 -2.8235 2.00000
271 -2.7753 2.00002
272 -2.7534 2.00003
273 -2.7144 2.00011
274 -2.6707 2.00036
275 -2.6503 2.00061
276 -2.6328 2.00094
277 -2.5988 2.00210
278 -2.5683 2.00407
279 -2.5314 2.00842
280 -2.4969 2.01536
281 -2.4260 2.04085
282 -2.3728 2.06414
283 -2.3439 2.07076
284 -2.3195 2.06743
285 -2.2965 2.05227
286 -2.2726 2.01949
287 -2.2316 1.90946
288 -2.1271 1.27219
289 -2.1170 1.18899
290 -2.0735 0.82316
291 -2.0122 0.36440
292 -1.9147 -0.02247
293 -1.8718 -0.06649
294 -1.8350 -0.06945
295 -1.7931 -0.05468
296 -1.6776 -0.01206
297 -1.6432 -0.00641
298 -1.6105 -0.00329
299 -1.5643 -0.00115
300 -1.5070 -0.00026
301 -1.4925 -0.00018
302 -1.4197 -0.00002
303 -1.4030 -0.00001
304 -1.3320 -0.00000
305 -1.2475 -0.00000
306 -1.1660 -0.00000
307 -1.0799 -0.00000
308 -1.0600 -0.00000
309 -0.9788 -0.00000
310 -0.9220 -0.00000
311 -0.8408 -0.00000
312 -0.7167 -0.00000
313 -0.6693 -0.00000
314 -0.6284 -0.00000
315 -0.5441 -0.00000
316 -0.4985 -0.00000
317 -0.4413 -0.00000
318 -0.3530 -0.00000
319 -0.3201 -0.00000
320 -0.2192 -0.00000
321 -0.1707 -0.00000
322 -0.1592 -0.00000
323 -0.1017 -0.00000
324 -0.0527 -0.00000
325 0.0070 -0.00000
326 0.0286 -0.00000
327 0.0460 -0.00000
328 0.0983 -0.00000
329 0.1383 -0.00000
330 0.1904 -0.00000
331 0.2101 -0.00000
332 0.2614 -0.00000
333 0.2863 -0.00000
334 0.3203 -0.00000
335 0.3682 -0.00000
336 0.3783 -0.00000
337 0.4253 -0.00000
338 0.4523 -0.00000
339 0.5122 -0.00000
340 0.5313 -0.00000
341 0.5843 -0.00000
342 0.6140 -0.00000
343 0.6330 -0.00000
344 0.6533 -0.00000
345 0.6792 -0.00000
346 0.7535 -0.00000
347 0.7657 -0.00000
348 0.7951 -0.00000
349 0.8400 -0.00000
350 0.8578 -0.00000
351 0.9058 -0.00000
352 0.9241 -0.00000
353 0.9792 -0.00000
354 1.0145 -0.00000
355 1.0325 -0.00000
356 1.0599 -0.00000
357 1.1010 -0.00000
358 1.1458 -0.00000
359 1.1641 -0.00000
360 1.1920 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.483 27.189 0.003 0.019 0.001 0.005 0.035 0.002
27.189 37.948 0.004 0.026 0.001 0.007 0.049 0.003
0.003 0.004 4.330 -0.000 -0.002 8.078 -0.000 -0.004
0.019 0.026 -0.000 4.328 0.000 -0.000 8.073 0.001
0.001 0.001 -0.002 0.000 4.325 -0.004 0.001 8.068
0.005 0.007 8.078 -0.000 -0.004 15.078 -0.000 -0.007
0.035 0.049 -0.000 8.073 0.001 -0.000 15.069 0.001
0.002 0.003 -0.004 0.001 8.068 -0.007 0.001 15.061
total augmentation occupancy for first ion, spin component: 1
7.407 -3.497 -1.402 2.118 0.289 0.539 -0.826 -0.116
-3.497 1.968 0.910 -1.615 -0.169 -0.318 0.562 0.068
-1.402 0.910 3.109 -0.750 -0.610 -0.897 0.252 0.301
2.118 -1.615 -0.750 4.153 -0.022 0.244 -1.228 0.023
0.289 -0.169 -0.610 -0.022 3.413 0.303 0.025 -0.876
0.539 -0.318 -0.897 0.244 0.303 0.284 -0.087 -0.119
-0.826 0.562 0.252 -1.228 0.025 -0.087 0.387 -0.009
-0.116 0.068 0.301 0.023 -0.876 -0.119 -0.009 0.252
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185726.91938184077.44839************ -23.80178 92.72768 -23.66178
Hartree189910.25219188751.66989************ -122.66543 55.15690 61.78966
E(xc) -2231.37126 -2228.94227 -2229.06084 -1.30500 -0.09469 -0.54482
Local ************************373677.51595 96.46882 -139.29551 -58.11202
n-local 1998.65071 1880.43482 1945.30769 40.53252 1.66778 1.12168
augment -162.59584 -149.93123 -172.85899 -5.65235 -0.31936 1.15214
Kinetic 7518.56001 7422.77135 7410.61756 20.09014 -1.55425 33.69141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.1697880 -9.0337198 -4.5894229 3.6669180 8.2885606 15.4362664
in kB 3.3008129 -1.8440946 -0.9368599 0.7485448 1.6919818 3.1510758
external PRESSURE = 0.1732861 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.503E+01 -.490E+02 0.189E+03 -.459E+01 0.467E+02 -.194E+03 -.119E+01 0.262E+01 0.503E+01 -.263E-04 0.182E-03 -.618E-04
-.716E+01 0.221E+02 0.174E+03 0.692E+01 -.204E+02 -.182E+03 0.192E+00 -.320E+01 0.847E+01 -.138E-04 -.159E-03 -.295E-03
0.608E+00 -.393E+01 0.410E+03 -.464E+00 0.393E+01 -.411E+03 -.916E-01 0.169E-01 0.153E+01 0.121E-05 0.676E-04 0.648E-05
0.272E+01 -.137E+01 0.413E+03 -.285E+01 0.160E+01 -.414E+03 0.820E-01 -.907E-01 0.126E+01 -.137E-04 0.989E-04 -.138E-04
0.152E+01 0.223E+01 0.298E+03 -.128E+01 -.212E+01 -.298E+03 -.129E-01 -.528E+00 -.883E+00 0.333E-04 0.570E-04 -.108E-03
0.591E+00 -.542E+01 0.162E+03 -.123E+01 0.589E+01 -.169E+03 -.530E-01 -.129E+01 0.608E+01 0.163E-04 0.123E-04 -.960E-04
0.130E+01 -.223E+01 0.519E+03 -.129E+01 0.228E+01 -.522E+03 0.154E-01 -.723E-01 0.255E+01 -.110E-04 0.922E-04 -.513E-04
-.448E+01 -.535E+02 0.191E+03 0.472E+01 0.530E+02 -.197E+03 -.493E+00 -.468E+00 0.738E+01 0.739E-06 0.561E-04 -.382E-04
-.795E+01 -.280E+01 0.426E+03 0.785E+01 0.276E+01 -.428E+03 0.150E+00 0.130E+00 0.150E+01 -.227E-04 -.769E-04 -.504E-05
0.231E+01 -.580E+01 0.416E+03 -.220E+01 0.562E+01 -.418E+03 -.149E+00 0.227E+00 0.110E+01 -.192E-04 -.126E-04 0.240E-04
-.394E+01 -.109E+02 0.290E+03 0.331E+01 0.105E+02 -.289E+03 0.724E+00 0.127E+00 0.264E-01 -.144E-04 0.319E-04 0.208E-04
0.809E+01 -.503E+01 0.168E+03 -.791E+01 0.400E+01 -.175E+03 -.471E+00 0.114E+01 0.723E+01 0.498E-04 -.925E-04 0.691E-04
-.199E+01 -.306E+01 0.525E+03 0.223E+01 0.278E+01 -.527E+03 -.173E+00 0.133E+00 0.225E+01 -.282E-04 -.492E-04 -.457E-04
-.430E+02 0.229E+02 0.236E+03 0.439E+02 -.241E+02 -.244E+03 -.206E+01 0.112E+01 0.718E+01 -.192E-03 -.711E-04 -.134E-03
-.119E+01 0.725E+01 0.428E+03 0.106E+01 -.714E+01 -.428E+03 -.254E-01 -.407E+00 0.765E+00 0.135E-05 -.799E-04 -.594E-04
-.628E+01 0.281E+01 0.417E+03 0.642E+01 -.290E+01 -.419E+03 -.146E+00 0.176E-01 0.138E+01 -.293E-04 -.911E-04 -.308E-04
-.203E+02 0.297E+01 0.303E+03 0.197E+02 -.319E+01 -.302E+03 0.676E+00 0.323E+00 -.277E-01 -.240E-04 -.971E-04 -.187E-04
-.389E+02 0.982E+00 0.211E+03 0.385E+02 -.324E+01 -.216E+03 0.242E+00 0.241E+01 0.474E+01 0.524E-04 -.716E-04 -.616E-04
-.340E+01 0.337E+01 0.527E+03 0.320E+01 -.369E+01 -.530E+03 0.141E+00 0.350E+00 0.242E+01 -.195E-04 -.812E-04 -.408E-04
0.605E+01 0.462E+02 0.200E+03 -.558E+01 -.452E+02 -.208E+03 -.644E+00 0.729E+00 0.103E+02 0.363E-04 0.154E-04 -.653E-04
0.215E+01 0.261E+01 0.414E+03 -.221E+01 -.266E+01 -.415E+03 -.931E-01 -.166E+00 0.137E+01 0.272E-04 0.727E-04 -.845E-04
-.232E+01 0.724E+01 0.414E+03 0.232E+01 -.697E+01 -.415E+03 0.132E+00 -.149E+00 0.948E+00 -.138E-04 0.554E-04 -.478E-04
-.434E+01 0.170E+02 0.313E+03 0.405E+01 -.170E+02 -.312E+03 0.463E+00 -.201E+00 -.186E+01 0.101E-04 -.156E-04 -.676E-04
0.103E+00 0.363E+01 0.521E+03 -.121E+00 -.334E+01 -.524E+03 0.559E-01 -.370E+00 0.252E+01 -.474E-05 0.737E-04 -.575E-04
-.383E+01 -.320E+01 0.413E+03 0.395E+01 0.295E+01 -.414E+03 -.164E-01 0.252E+00 0.135E+01 0.120E-05 0.103E-03 -.253E-04
-.620E+01 -.376E+01 0.293E+03 0.574E+01 0.351E+01 -.293E+03 0.263E+00 0.810E+00 0.151E+00 -.973E-05 0.105E-03 -.368E-04
0.175E+01 -.774E-01 0.407E+03 -.164E+01 -.404E-01 -.408E+03 -.173E+00 0.822E-01 0.997E+00 0.775E-05 0.698E-04 -.534E-04
-.985E+01 -.208E+02 0.178E+03 0.101E+02 0.188E+02 -.184E+03 -.129E+01 0.264E+01 0.494E+01 0.173E-05 0.493E-04 0.299E-04
-.118E+01 -.124E+01 0.518E+03 0.139E+01 0.828E+00 -.520E+03 -.183E+00 0.358E+00 0.227E+01 0.174E-04 0.941E-04 -.745E-04
0.358E+02 -.304E+02 0.177E+03 -.328E+02 0.304E+02 -.186E+03 -.352E+01 0.500E+00 0.756E+01 0.123E-03 -.895E-05 0.149E-03
-.100E+00 -.196E+01 0.521E+03 0.484E-01 0.202E+01 -.523E+03 0.167E-01 -.592E-01 0.270E+01 -.189E-04 0.103E-03 -.691E-04
0.470E+01 -.101E+02 0.424E+03 -.463E+01 0.998E+01 -.425E+03 -.714E-01 0.294E-01 0.135E+01 0.141E-04 0.503E-05 0.144E-04
0.109E+02 -.123E+02 0.295E+03 -.103E+02 0.125E+02 -.296E+03 -.533E+00 -.117E+00 0.782E+00 -.490E-05 0.482E-04 0.181E-04
-.480E+01 -.108E+02 0.417E+03 0.481E+01 0.105E+02 -.418E+03 -.102E+00 0.214E+00 0.927E+00 0.116E-04 0.209E-04 0.165E-04
-.104E+02 -.935E+01 0.298E+03 0.940E+01 0.899E+01 -.297E+03 0.103E+01 0.481E+00 -.881E+00 0.104E-04 0.471E-04 0.317E-04
-.119E+02 -.287E+02 0.214E+03 0.111E+02 0.272E+02 -.220E+03 0.649E+00 0.314E+00 0.535E+01 0.511E-04 -.163E-03 0.970E-04
-.334E+00 -.678E+01 0.526E+03 0.416E+00 0.632E+01 -.529E+03 -.593E-01 0.453E+00 0.258E+01 0.103E-04 0.428E-05 -.748E-04
0.896E+01 0.135E+02 0.226E+03 -.107E+02 -.119E+02 -.232E+03 0.177E+01 -.200E+01 0.609E+01 0.160E-04 -.204E-03 0.114E-03
0.322E+01 -.457E+01 0.525E+03 -.315E+01 0.453E+01 -.527E+03 -.128E+00 0.106E+00 0.255E+01 0.499E-05 0.381E-06 -.530E-04
0.536E+01 0.382E+01 0.418E+03 -.545E+01 -.377E+01 -.420E+03 -.746E-03 -.149E+00 0.132E+01 -.108E-04 -.101E-03 0.309E-05
0.157E+02 0.267E+01 0.307E+03 -.141E+02 -.185E+01 -.307E+03 -.156E+01 -.568E+00 -.708E+00 0.103E-04 -.809E-04 0.671E-04
0.399E+01 0.109E+01 0.433E+03 -.392E+01 -.630E+00 -.434E+03 -.351E-01 -.368E+00 0.111E+01 0.314E-04 -.901E-04 0.148E-04
0.543E+01 -.661E+01 0.327E+03 -.545E+01 0.660E+01 -.325E+03 0.308E+00 -.503E+00 -.195E+01 0.289E-04 -.718E-04 0.625E-04
0.130E+02 0.122E+02 0.202E+03 -.143E+02 -.931E+01 -.208E+03 0.303E+00 -.538E+01 0.327E+01 -.388E-04 0.228E-04 0.246E-03
0.371E+01 0.149E+01 0.529E+03 -.365E+01 -.150E+01 -.531E+03 -.268E-01 -.702E-01 0.234E+01 0.293E-04 -.107E-03 -.527E-04
0.131E+02 0.166E+02 0.204E+03 -.126E+02 -.136E+02 -.209E+03 -.568E+00 -.468E+01 0.570E+01 0.235E-04 0.581E-04 0.137E-03
-.155E+00 0.203E+01 0.523E+03 0.214E+00 -.204E+01 -.525E+03 -.102E+00 0.119E+00 0.265E+01 -.241E-04 -.107E-03 -.362E-04
-.218E+01 0.628E+01 0.412E+03 0.223E+01 -.641E+01 -.414E+03 -.367E-01 0.204E+00 0.151E+01 -.124E-04 0.337E-05 -.564E-04
-.595E+01 0.465E+01 0.298E+03 0.614E+01 -.457E+01 -.298E+03 -.335E+00 0.354E+00 0.362E+00 -.215E-04 -.395E-04 -.229E-04
0.573E+01 0.733E+01 0.417E+03 -.580E+01 -.723E+01 -.418E+03 0.404E-02 -.873E-01 0.125E+01 0.304E-04 -.454E-04 -.734E-04
0.828E+01 0.475E+01 0.300E+03 -.855E+01 -.488E+01 -.300E+03 0.429E+00 -.148E+00 -.326E+00 -.123E-05 -.557E-04 0.237E-04
-.530E+01 -.454E+01 0.172E+03 0.458E+01 0.373E+01 -.177E+03 0.480E+00 0.137E+01 0.439E+01 -.578E-04 0.974E-04 -.471E-04
0.100E+01 0.418E+01 0.520E+03 -.100E+01 -.428E+01 -.523E+03 0.492E-01 -.434E-02 0.255E+01 0.246E-05 -.276E-04 -.559E-04
0.351E+01 0.326E+02 0.167E+03 -.160E+01 -.315E+02 -.175E+03 -.116E+01 -.114E+01 0.809E+01 -.155E-05 0.748E-04 0.220E-04
-.203E+01 0.417E+01 0.520E+03 0.208E+01 -.426E+01 -.523E+03 -.107E+00 0.128E+00 0.261E+01 -.166E-04 0.251E-04 -.468E-04
-.309E+01 0.780E+01 0.287E+03 0.244E+01 -.817E+01 -.286E+03 0.680E+00 0.169E+00 -.561E+00 -.205E-04 0.536E-04 -.550E-04
0.156E+01 0.148E+01 0.518E+03 -.172E+01 -.120E+01 -.521E+03 0.119E+00 -.234E+00 0.246E+01 0.385E-05 0.724E-04 -.737E-04
0.941E+01 -.247E+01 0.293E+03 -.814E+01 0.323E+01 -.292E+03 -.126E+01 -.277E+00 -.130E+00 -.150E-04 0.528E-04 -.497E-04
-.165E+01 -.514E+01 0.520E+03 0.160E+01 0.505E+01 -.522E+03 -.293E-01 0.154E+00 0.255E+01 0.163E-04 0.597E-04 -.619E-04
-.817E+01 -.215E+02 0.314E+03 0.830E+01 0.216E+02 -.314E+03 -.559E+00 0.765E+00 -.641E+00 -.144E-04 -.142E-04 0.279E-04
-.209E+01 -.111E+01 0.531E+03 0.206E+01 0.149E+01 -.534E+03 -.737E-02 -.341E+00 0.288E+01 0.111E-04 -.837E-04 -.601E-04
0.817E+01 0.155E+02 0.330E+03 -.634E+01 -.152E+02 -.330E+03 -.162E+01 -.464E+00 0.330E+00 0.216E-04 -.623E-04 0.332E-04
0.226E+01 0.548E+01 0.527E+03 -.223E+01 -.499E+01 -.529E+03 -.354E-01 -.406E+00 0.220E+01 0.259E-04 -.716E-04 -.662E-04
0.131E+02 0.111E+02 0.295E+03 -.118E+02 -.105E+02 -.295E+03 -.133E+01 -.647E+00 -.917E-01 0.185E-04 0.468E-04 -.962E-04
-.256E+02 0.521E+02 -.396E+03 0.280E+02 -.715E+02 0.408E+03 -.181E+01 0.192E+02 -.119E+02 -.418E-06 0.813E-04 0.373E-04
0.431E+02 -.328E+02 -.414E+03 -.660E+02 0.389E+02 0.401E+03 0.232E+02 -.681E+01 0.133E+02 -.228E-03 0.742E-04 0.466E-04
-.599E+02 0.406E+02 -.343E+03 0.672E+02 -.489E+02 0.350E+03 -.741E+01 0.807E+01 -.765E+01 -.559E-04 0.770E-04 0.152E-04
0.466E+02 0.619E+02 -.224E+03 -.545E+02 -.601E+02 0.214E+03 0.793E+01 -.133E+01 0.927E+01 -.492E-04 0.103E-03 0.500E-04
-.389E+01 0.842E+01 -.431E+03 0.870E+01 -.116E+00 0.448E+03 -.565E+01 -.840E+01 -.173E+02 -.151E-03 0.147E-03 0.806E-05
-.386E+02 0.454E+02 -.405E+03 0.450E+02 -.645E+02 0.394E+03 -.640E+01 0.199E+02 0.124E+02 0.443E-04 -.133E-03 0.125E-05
0.234E+02 0.638E+00 -.390E+03 -.332E+02 0.782E-01 0.400E+03 0.986E+01 -.453E+00 -.107E+02 0.149E-03 -.848E-04 0.733E-04
-.391E+02 -.737E+02 -.286E+03 0.573E+02 0.892E+02 0.292E+03 -.183E+02 -.150E+02 -.646E+01 0.166E-03 0.104E-03 0.140E-03
-.267E+02 0.656E+02 -.113E+03 0.268E+02 -.847E+02 0.107E+03 0.435E+00 0.195E+02 0.619E+01 0.852E-05 0.356E-04 0.173E-03
-.967E+01 -.876E+02 -.368E+03 0.205E+00 0.952E+02 0.374E+03 0.986E+01 -.781E+01 -.714E+01 0.989E-05 -.371E-04 0.102E-03
-.227E+02 -.652E+02 -.350E+03 0.329E+02 0.763E+02 0.334E+03 -.105E+02 -.108E+02 0.175E+02 0.177E-04 -.965E-04 0.193E-03
0.753E+01 0.298E+02 -.227E+03 -.364E+01 -.332E+02 0.227E+03 -.418E+01 0.321E+01 0.378E+00 -.834E-04 -.625E-04 0.100E-03
0.377E+02 -.479E+02 -.202E+03 -.429E+02 0.484E+02 0.204E+03 0.503E+01 0.235E+00 -.164E+01 0.334E-04 -.118E-03 0.123E-03
-.300E+02 -.538E+02 -.304E+03 0.334E+02 0.564E+02 0.311E+03 -.223E+01 -.258E+01 -.630E+01 0.241E-04 -.371E-05 0.946E-04
-.447E+02 -.101E+03 -.409E+03 0.594E+02 0.112E+03 0.399E+03 -.149E+02 -.110E+02 0.110E+02 -.176E-04 -.823E-04 0.995E-04
-.343E+02 0.716E+02 -.141E+03 0.390E+02 -.928E+02 0.141E+03 -.423E+01 0.199E+02 0.527E+00 0.146E-04 0.141E-03 0.493E-04
0.518E+02 0.113E+02 -.429E+03 -.637E+02 -.492E+01 0.419E+03 0.114E+02 -.710E+01 0.109E+02 -.228E-04 0.964E-04 0.291E-04
-.145E+02 -.436E+02 -.284E+03 0.309E+02 0.521E+02 0.276E+03 -.168E+02 -.872E+01 0.818E+01 0.298E-04 0.805E-04 0.643E-04
-.675E+02 0.927E+02 -.319E+03 0.720E+02 -.108E+03 0.313E+03 -.427E+01 0.153E+02 0.510E+01 0.632E-04 0.223E-04 -.520E-04
0.519E+02 -.301E+01 -.166E+03 -.702E+02 0.939E+01 0.159E+03 0.176E+02 -.635E+01 0.589E+01 0.346E-04 0.231E-05 -.283E-04
-.532E+02 0.569E+02 -.245E+03 0.659E+02 -.650E+02 0.248E+03 -.132E+02 0.833E+01 -.376E+01 0.129E-04 0.247E-04 -.833E-05
0.653E+02 0.679E+02 -.749E+02 -.700E+02 -.763E+02 0.698E+02 0.539E+01 0.843E+01 0.521E+01 -.155E-03 0.329E-05 0.188E-03
-.238E+02 -.297E+02 -.140E+03 0.215E+02 0.178E+02 0.141E+03 0.285E+01 0.122E+02 -.121E+01 -.150E-03 -.155E-03 0.163E-03
-.171E+03 -.275E+02 -.269E+03 0.193E+03 0.384E+02 0.272E+03 -.197E+02 -.120E+02 -.366E+01 -.219E-03 -.156E-03 0.541E-04
-.761E+01 0.757E+02 -.359E+03 0.577E+01 -.912E+02 0.342E+03 0.231E+01 0.154E+02 0.186E+02 -.537E-04 0.103E-03 -.417E-04
0.916E+02 0.214E+01 -.380E+03 -.113E+03 0.379E+01 0.396E+03 0.217E+02 -.537E+01 -.159E+02 -.379E-04 0.164E-03 0.279E-03
0.698E+02 0.997E+02 -.223E+03 -.713E+02 -.120E+03 0.222E+03 0.123E+01 0.201E+02 0.119E+01 0.997E-04 -.232E-03 0.218E-03
0.664E+02 -.120E+03 -.157E+03 -.802E+02 0.132E+03 0.157E+03 0.134E+02 -.110E+02 -.102E+01 0.487E-04 -.147E-03 0.160E-03
-.211E+02 -.250E+02 -.286E+03 0.297E+02 0.381E+02 0.278E+03 -.859E+01 -.124E+02 0.808E+01 0.747E-04 -.185E-03 0.261E-03
0.123E+02 0.194E+02 -.440E+03 -.131E+02 -.329E+02 0.452E+03 0.176E+01 0.138E+02 -.127E+02 0.500E-04 0.499E-04 0.544E-04
0.163E+02 -.599E+01 -.361E+03 -.333E+02 0.108E+02 0.348E+03 0.175E+02 -.494E+01 0.132E+02 0.125E-03 -.400E-04 0.234E-03
0.297E+02 -.495E+02 -.383E+03 -.201E+02 0.579E+02 0.380E+03 -.105E+02 -.849E+01 0.347E+01 0.287E-04 -.253E-04 0.129E-03
-.338E+01 -.267E+02 -.188E+03 0.606E+01 0.336E+02 0.188E+03 -.330E+01 -.674E+01 -.447E+00 -.327E-04 0.644E-05 -.104E-03
0.819E+02 0.652E+02 -.359E+03 -.943E+02 -.597E+02 0.354E+03 0.116E+02 -.600E+01 0.522E+01 0.537E-04 0.112E-03 0.318E-05
0.100E+01 -.445E+02 -.386E+03 0.634E+01 0.571E+02 0.393E+03 -.728E+01 -.128E+02 -.680E+01 0.117E-03 0.122E-03 0.864E-04
-.911E+01 -.297E+02 -.922E+02 0.186E+02 0.387E+02 0.880E+02 -.991E+01 -.881E+01 0.289E+01 0.192E-04 0.874E-04 -.234E-04
-.724E+02 0.178E+03 -.683E+03 0.787E+02 -.205E+03 0.679E+03 -.727E+01 0.268E+02 0.504E+01 -.361E-03 0.847E-04 0.255E-03
-.193E+01 0.174E+02 -.355E+03 -.477E+00 -.145E+02 0.353E+03 0.315E+01 -.280E+01 0.197E+01 -.401E-04 0.134E-04 0.191E-04
-.163E+02 -.154E+02 -.374E+03 0.151E+02 0.111E+02 0.368E+03 0.138E+01 0.427E+01 0.557E+01 0.115E-03 -.497E-04 -.144E-04
0.275E+01 -.123E+02 -.393E+03 -.649E-01 0.991E+01 0.388E+03 -.292E+01 0.237E+01 0.432E+01 0.385E-04 -.364E-04 0.137E-03
-.124E+02 0.161E+02 -.374E+03 0.135E+02 -.144E+02 0.370E+03 -.108E+01 -.162E+01 0.335E+01 -.706E-04 0.539E-04 0.630E-04
0.113E+02 -.357E+02 -.373E+03 -.653E+01 0.344E+02 0.369E+03 -.456E+01 0.129E+01 0.454E+01 -.225E-04 0.679E-04 -.128E-04
0.109E+02 -.142E+01 -.388E+03 -.122E+02 0.364E+01 0.387E+03 0.169E+01 -.208E+01 0.164E+01 -.427E-04 -.200E-04 -.330E-04
0.131E+02 0.229E+02 -.323E+03 -.968E+01 -.207E+02 0.319E+03 -.376E+01 -.137E+01 0.425E+01 0.443E-04 0.682E-04 0.621E-04
-.495E+01 -.223E+01 -.415E+03 0.408E+01 0.669E+00 0.411E+03 0.134E+01 0.103E+01 0.438E+01 0.220E-04 0.186E-04 -.788E-05
-.690E+01 0.158E+02 -.368E+03 0.479E+01 -.183E+02 0.367E+03 0.287E+01 0.310E+01 0.186E+01 0.285E-04 -.166E-04 0.121E-04
-.114E+02 0.223E+02 -.317E+03 0.179E+02 -.253E+02 0.307E+03 -.660E+01 0.334E+01 0.102E+02 0.478E-05 -.110E-03 0.127E-03
-.171E+02 -.858E+02 -.279E+03 0.200E+02 0.794E+02 0.279E+03 -.369E+01 0.710E+01 0.129E+01 -.243E-03 -.518E-05 0.205E-03
-.327E+02 0.479E+01 -.329E+03 0.322E+02 -.291E+01 0.328E+03 0.961E+00 -.152E+01 0.826E+00 -.932E-04 -.687E-04 0.705E-04
-.115E+02 0.165E+02 -.355E+03 0.789E+01 -.225E+02 0.349E+03 0.371E+01 0.550E+01 0.540E+01 -.239E-04 0.185E-03 -.326E-04
0.346E+02 0.183E+02 -.201E+03 -.333E+02 -.147E+02 0.206E+03 -.115E+01 -.308E+01 -.385E+01 -.485E-04 -.613E-04 0.120E-03
0.323E+02 -.371E+02 -.415E+03 -.325E+02 0.371E+02 0.414E+03 0.638E+00 -.165E+00 0.630E+00 0.402E-04 -.156E-03 0.114E-03
0.193E+02 -.138E+02 -.290E+03 -.194E+02 0.143E+02 0.288E+03 0.173E+00 -.803E+00 0.249E+01 0.231E-04 -.258E-04 0.113E-03
-.336E+01 -.321E+01 -.374E+03 0.461E+01 0.736E+01 0.368E+03 -.131E+01 -.410E+01 0.597E+01 0.384E-04 0.429E-04 0.138E-03
-.202E+02 0.515E+01 -.400E+03 0.180E+02 -.841E+01 0.397E+03 0.285E+01 0.356E+01 0.264E+01 -.783E-05 0.365E-04 0.129E-03
0.185E+02 0.173E+02 -.319E+03 -.177E+02 -.150E+02 0.317E+03 -.954E+00 -.179E+01 0.253E+01 0.176E-03 0.112E-03 0.122E-03
0.540E+01 0.658E+01 -.434E+03 -.707E+01 -.451E+01 0.432E+03 0.193E+01 -.296E+01 0.213E+01 0.218E-04 0.246E-04 -.328E-04
-.154E+02 -.139E+01 -.366E+03 0.129E+02 -.976E+00 0.361E+03 0.312E+01 0.348E+01 0.516E+01 -.215E-03 0.322E-04 0.133E-03
0.167E+02 0.969E+01 -.428E+03 -.141E+02 -.117E+02 0.422E+03 -.318E+01 0.212E+01 0.537E+01 -.260E-04 0.966E-04 -.120E-04
0.520E+00 0.155E+02 -.374E+03 0.748E+00 -.102E+02 0.368E+03 -.132E+01 -.603E+01 0.535E+01 0.727E-04 -.748E-04 0.780E-04
0.568E+01 -.204E+02 -.340E+03 -.820E+01 0.215E+02 0.339E+03 0.232E+01 -.251E+00 0.821E+00 -.391E-04 0.667E-05 0.154E-03
-.447E+01 -.498E+00 -.261E+03 0.448E+01 0.490E+00 0.261E+03 -.135E-01 0.697E-02 -.111E+00 0.581E-03 0.415E-04 0.306E-03
0.126E+03 -.275E+02 -.568E+03 -.126E+03 0.270E+02 0.567E+03 0.446E+00 -.219E-02 0.111E+01 -.363E-04 -.332E-04 0.266E-05
0.247E+02 -.596E+02 -.545E+03 -.246E+02 0.617E+02 0.551E+03 0.174E+01 -.244E+01 -.507E+01 -.156E-03 -.138E-03 -.813E-04
-.972E+02 0.635E+01 -.629E+03 0.954E+02 -.488E+01 0.630E+03 -.479E+01 0.180E+01 0.874E+00 -.223E-03 0.190E-04 -.221E-03
0.436E+02 -.299E+02 -.665E+02 -.482E+02 0.329E+02 0.666E+02 0.460E+01 -.301E+01 -.131E+00 0.940E-04 0.386E-04 0.102E-03
0.990E+01 0.504E+02 -.768E+02 -.110E+02 -.555E+02 0.785E+02 0.111E+01 0.512E+01 -.169E+01 0.124E-03 -.446E-04 0.101E-03
-.212E+02 0.118E+01 -.298E+02 0.232E+02 -.132E+01 0.247E+02 -.197E+01 0.139E+00 0.511E+01 0.177E-03 0.110E-04 -.526E-05
0.467E+02 0.508E+02 -.152E+03 -.491E+02 -.557E+02 0.153E+03 0.254E+01 0.472E+01 -.127E+01 0.337E-04 0.965E-04 -.767E-04
0.543E+02 -.380E+02 -.119E+03 -.575E+02 0.408E+02 0.117E+03 0.381E+01 -.296E+01 0.224E+01 0.352E-04 -.638E-04 0.323E-04
0.172E+02 -.364E+02 -.183E+03 -.165E+02 0.388E+02 0.188E+03 -.390E+00 -.253E+01 -.469E+01 -.119E-04 -.709E-04 -.200E-03
-.872E+01 -.742E+02 -.116E+03 0.968E+01 0.794E+02 0.115E+03 -.560E+00 -.487E+01 0.153E+01 -.496E-04 -.700E-04 0.197E-04
0.272E+02 0.121E+02 -.118E+03 -.272E+02 -.124E+02 0.119E+03 -.442E+00 0.404E+00 -.225E+01 0.343E-05 0.199E-05 0.542E-04
-.369E+02 -.222E+02 -.880E+02 0.407E+02 0.245E+02 0.914E+02 -.375E+01 -.225E+01 -.336E+01 0.156E-03 0.308E-04 0.848E-04
-.199E+02 -.530E+02 -.165E+03 0.207E+02 0.560E+02 0.167E+03 -.205E+00 -.435E+01 -.233E+01 -.352E-04 -.574E-04 -.145E-03
0.193E+02 0.431E+02 -.173E+03 -.210E+02 -.453E+02 0.176E+03 0.304E+01 0.278E+01 -.252E+01 -.164E-04 0.580E-04 -.181E-03
-.691E+02 0.334E+02 -.133E+03 0.790E+02 -.390E+02 0.130E+03 -.610E+01 0.384E+01 0.221E+01 -.569E-04 0.140E-04 -.401E-04
-----------------------------------------------------------------------------------------------
0.301E+02 -.350E+02 -.273E+03 -.114E-12 0.000E+00 0.821E-11 -.302E+02 0.350E+02 0.273E+03 0.324E-04 -.693E-04 0.324E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.747867 0.385859 -0.377458
-2.39143 18.28492 10.79530 -0.047347 -1.513549 0.738704
8.90215 15.88120 8.06106 0.053306 0.013387 0.041001
0.13751 17.08306 8.06106 -0.054908 0.144110 -0.050302
-0.53805 18.88584 9.42818 0.230911 -0.417497 -0.043365
-1.04031 14.67935 10.79530 -0.694946 -0.815163 -1.141065
-1.71587 16.48213 6.69394 0.030301 -0.021558 -0.100683
7.72433 13.47749 10.79530 -0.255395 -0.882802 0.850802
6.54652 11.07378 8.06106 0.054330 0.089732 0.032790
10.25328 12.27563 8.06106 -0.035927 0.048670 -0.115086
9.57771 14.07842 9.42818 0.094891 -0.245808 0.428147
9.07546 9.87192 10.79530 -0.285376 0.113253 -0.130544
8.39990 11.67470 6.69394 0.071814 -0.142380 -0.033323
5.36870 8.67006 10.79530 -1.158824 -0.057883 -1.062370
4.19088 6.26635 8.06106 -0.158910 -0.297096 -0.183422
7.89764 7.46821 8.06106 0.001662 -0.077131 0.034419
7.22208 9.27099 9.42818 0.087273 0.101082 0.359283
6.71982 5.06449 10.79530 -0.165783 0.149148 -0.406591
6.04426 6.86728 6.69394 -0.061694 0.029327 0.018275
3.01306 3.86264 10.79530 -0.173351 1.660932 2.596509
1.83524 1.45892 8.06106 -0.146894 -0.218000 0.069315
5.54200 2.66078 8.06106 0.123657 0.128565 -0.028440
4.86644 4.46357 9.42818 0.173990 -0.218583 -0.340694
3.68862 2.05985 6.69394 0.038781 -0.083401 -0.024825
3.84427 18.28492 8.06106 0.107061 0.002498 -0.011737
6.21756 0.85800 9.42818 -0.188525 0.557640 0.212444
10.59988 0.25707 8.06106 -0.068007 -0.035707 -0.135953
6.37321 17.08306 10.79530 -1.064742 0.634890 -0.771140
5.69765 18.88584 6.69394 0.027208 -0.050391 -0.023707
2.66645 15.88120 10.79530 -0.581318 0.459066 -0.620570
1.99089 17.68399 6.69394 -0.034083 0.002821 -0.111631
1.48863 13.47749 8.06106 0.002585 -0.124806 0.013157
0.81307 15.28027 9.42818 -0.004545 0.111682 0.309097
5.19539 14.67935 8.06106 -0.082603 -0.061916 -0.065557
4.51983 16.48213 9.42818 -0.003098 0.118231 -0.095220
4.01758 12.27563 10.79530 -0.154106 -1.160365 -0.124697
3.34201 14.07842 6.69394 0.023734 -0.002264 -0.096507
0.31082 11.07378 10.79530 0.012293 -0.363081 0.948945
-0.36475 12.87656 6.69394 -0.051232 0.061783 -0.080693
-0.86700 8.67006 8.06106 -0.093734 -0.092971 -0.010328
-1.54256 10.47285 9.42818 -0.022381 0.259343 0.029968
2.83976 9.87192 8.06106 0.031135 0.096053 0.030609
2.16420 11.67470 9.42818 0.292962 -0.522475 -0.412950
1.66194 7.46821 10.79530 -0.931401 -2.476136 -3.192993
0.98638 9.27099 6.69394 0.028267 -0.074305 -0.016219
10.42658 6.26635 10.79530 -0.045414 -1.664360 0.170479
9.75102 8.06914 6.69394 -0.042920 0.114713 -0.128071
9.24876 3.86264 8.06106 0.008768 0.075664 0.018107
8.57320 5.66542 9.42818 -0.143540 0.430899 0.535156
0.48412 5.06449 8.06106 -0.062559 0.011651 -0.081926
-0.19144 6.86728 9.42818 0.162317 -0.273455 0.410018
11.77770 2.66078 10.79530 -0.238797 0.563884 -1.048933
11.10214 4.46357 6.69394 0.046901 -0.103910 -0.093964
8.07094 1.45892 10.79530 0.748473 -0.103286 0.349814
7.39538 3.26171 6.69394 -0.055648 0.035329 -0.115267
9.92432 2.05985 9.42818 0.030785 -0.199760 0.333819
-0.01814 0.85800 6.69394 -0.036815 0.043487 -0.106949
8.22659 17.68399 9.42818 0.006339 0.482832 0.169010
7.04877 15.28027 6.69394 -0.080974 0.059612 -0.062746
5.87095 12.87656 9.42818 -0.424073 0.834208 -0.006871
4.69314 10.47285 6.69394 -0.039730 0.034993 -0.152841
3.51532 8.06914 9.42818 0.206609 -0.194486 -0.489665
2.33750 5.66542 6.69394 -0.007123 0.087389 -0.021058
1.15968 3.26171 9.42818 0.059685 -0.035330 0.306481
6.47491 16.47042 12.37000 0.553646 -0.214544 0.032362
7.50299 18.99623 12.52895 0.264898 -0.712142 1.094247
8.72873 2.05896 12.27449 -0.050499 -0.212778 -0.501474
10.04993 4.70737 12.10678 -0.042746 0.456872 -0.780246
11.56086 2.42122 12.44179 -0.835430 -0.090515 0.416486
8.13532 6.71965 12.61078 0.037478 0.902177 1.262722
9.24330 9.37974 12.47229 0.101000 0.263189 -0.419542
10.74835 7.10476 12.20941 -0.137042 0.567091 -0.152772
7.46416 11.96052 11.77027 0.594367 0.346276 -0.347284
8.25256 14.21926 12.32559 0.401915 -0.278658 -0.358381
10.01222 11.96097 12.41912 -0.360279 0.387473 0.685860
9.39241 17.04169 11.97773 -0.296293 -0.212612 -0.206464
3.11247 13.17085 11.91277 -0.155425 0.734386 0.045174
3.66533 15.77602 12.11673 1.146797 0.053632 0.514752
5.58258 13.60564 12.48531 -0.239155 -0.024972 0.856136
2.01054 18.26239 11.71886 0.489057 -1.241739 0.327751
6.39321 1.40225 12.51155 -0.491238 -0.755588 0.802373
4.92092 18.35603 12.17959 -0.379895 -0.222329 -0.370308
4.21106 3.70058 12.23595 0.235046 -0.182278 -0.117250
5.76050 6.05244 11.93633 -0.670391 0.022429 -0.471961
7.01620 3.99146 12.05440 -0.450989 0.206628 -0.352447
3.91818 8.74223 11.85755 0.625005 0.048241 0.163044
4.65824 11.09831 11.87912 0.552924 0.309068 0.014468
6.21536 8.83873 12.31522 1.567453 -1.039345 -0.806076
-0.01214 5.18082 12.46705 0.467926 -0.072939 1.116346
1.21516 7.62109 12.41083 0.328720 0.569957 0.003307
-0.51275 10.11601 12.03075 -0.317936 0.000984 0.196480
0.28323 12.46432 11.81587 -0.390408 0.874076 -0.426957
1.77511 10.55393 12.25309 0.007038 0.656445 0.003941
-1.43242 14.80216 12.47483 0.950629 0.285977 0.056433
-0.59983 17.40227 12.36358 0.579258 -0.121126 0.335978
1.37344 15.18459 12.34516 -0.911826 -0.101339 0.188767
0.75581 0.37970 11.85931 -0.615896 0.099082 -0.878188
2.03459 3.04730 12.31976 -0.795824 -0.477368 0.090584
3.55556 0.77156 12.30542 0.065143 -0.189447 -0.187449
2.61508 5.47897 11.73720 -0.448225 0.230910 -1.297818
4.79833 8.41639 14.40736 -0.953621 0.220323 0.198735
9.82472 3.23165 13.06010 0.743449 0.052076 -0.541868
9.42068 7.71927 13.22617 0.153930 -0.007446 0.012949
8.57357 12.55498 13.19595 -0.226901 -0.008663 -0.508229
7.92222 17.38302 13.11161 0.056480 0.017988 -0.268674
4.09440 14.26662 13.03959 0.215272 -0.017956 0.393263
4.79535 16.82089 13.15865 0.433797 0.137683 0.162663
3.37610 18.89935 12.79158 -0.311646 0.877784 -0.119209
7.26763 2.70448 13.30004 0.469859 -0.533319 -0.080176
5.47880 4.53551 13.05744 0.756719 0.616783 0.385195
6.54596 7.21150 12.97359 -0.019055 0.323684 0.454611
4.89991 9.65106 13.14244 -0.718460 0.708384 0.797434
5.98882 11.95242 12.93735 0.513432 0.358348 -0.531584
1.39060 5.95734 13.03553 0.067852 -0.458716 -0.455850
2.34877 8.98951 12.58692 0.209463 0.573868 1.567240
0.48016 11.18372 13.40908 0.471378 -0.177829 -0.151524
1.50111 13.44559 12.63911 0.067225 -0.227626 0.262941
-0.04997 15.91424 13.10930 -0.068716 0.053425 -0.035738
0.63562 18.35128 13.19077 0.635351 0.305378 -0.007187
1.95175 1.36056 12.80016 -0.096531 0.491148 0.265939
2.90812 4.20161 13.48001 0.260207 -0.892142 -0.546425
11.86759 0.71536 13.03391 0.687359 1.119670 0.600694
11.06150 5.59346 13.39904 -0.622569 0.119153 -0.548455
10.58643 10.51391 13.14297 -0.053202 -0.724157 -0.247071
9.41019 15.40987 12.99025 -0.204776 0.867503 -0.352565
6.60205 9.21635 22.53022 -0.006531 -0.001169 -0.011333
2.73776 9.48002 16.01300 -0.175417 -0.467491 0.711186
4.18845 9.33110 15.45504 1.773438 -0.293859 1.062907
5.16006 9.01150 16.64381 -6.546287 3.279746 2.114628
5.68406 9.81658 22.55427 0.003195 -0.002005 -0.003985
6.37990 8.19573 22.86479 0.001071 -0.003597 -0.000328
6.99648 9.18877 21.50664 -0.002876 0.000750 0.002894
2.24295 8.53078 16.26278 0.086031 -0.169657 -0.087106
1.96989 10.10042 15.50748 0.577644 -0.173647 -0.377808
2.85482 10.00132 16.98414 0.317086 -0.100244 0.057980
4.34056 10.35499 15.01933 0.403523 0.246171 0.311363
2.66950 8.82341 14.10494 -0.374695 0.081497 -0.520783
7.34778 9.66464 23.19724 0.013647 0.005860 0.009536
5.23287 10.00830 17.19352 0.626074 -1.305257 -0.138868
4.45293 8.34342 17.25360 1.352853 0.523844 -0.167332
5.97373 8.52346 16.35578 3.794699 -1.694331 -1.092643
-----------------------------------------------------------------------------------
total drift: -0.150980 0.023720 0.078968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -771.3387535249 eV
energy without entropy= -771.3533882449 energy(sigma->0) = -771.34363176
d Force = 0.2119981E+01[-0.305E+00, 0.455E+01] d Energy = 0.2262662E+01-0.143E+00
d Force = 0.1711207E+03[ 0.182E+03, 0.161E+03] d Ewald = 0.1714077E+03-0.287E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -2.262662 1 .order -2.119981 -4.545436 0.305475
(g-gl).g = 0.450E+01 g.g = 0.587E+01 gl.gl = 0.847E+01
g(Force) = 0.587E+01 g(Stress)= 0.000E+00 ortho = 0.476E-02
gamma = 0.53081
trial = 0.77370
opt step = 0.73195 (harmonic = 0.72498) maximal distance =0.12723669
next E = -771.346973 (d E = -2.27088)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.1405305E-02 (-0.3430931E+00)
number of electron 577.9999847 magnetization
augmentation part 8.5953288 magnetization
free energy = -0.771337344501E+03 energy without entropy= -0.771352229211E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.1043935E-01 (-0.1156214E-01)
number of electron 577.9999846 magnetization
augmentation part 8.5956145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
0.7450
free energy = -0.771347783846E+03 energy without entropy= -0.771362450834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.7132150E-03 (-0.2414607E-03)
number of electron 577.9999846 magnetization
augmentation part 8.5954863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.1270 1.1270
free energy = -0.771347070631E+03 energy without entropy= -0.771362190410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.2462219E-03 (-0.3901204E-03)
number of electron 577.9999846 magnetization
augmentation part 8.5959212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
1.4852 1.1953 0.3868
free energy = -0.771347316853E+03 energy without entropy= -0.771360922677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.5496274E-03 (-0.3622416E-03)
number of electron 577.9999846 magnetization
augmentation part 8.5942832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
1.8707 1.0083 0.6678 0.2818
free energy = -0.771346767225E+03 energy without entropy= -0.771361920953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.3672383E-04 (-0.4920748E-04)
number of electron 577.9999846 magnetization
augmentation part 8.5928806 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9530
1.9317 0.9427 0.8021 0.8021 0.2865
free energy = -0.771346730502E+03 energy without entropy= -0.771361495697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.1061433E-04 (-0.1409407E-04)
number of electron 577.9999846 magnetization
augmentation part 8.5940190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
2.0693 1.0750 1.0750 0.7901 0.5270 0.2867
free energy = -0.771346719887E+03 energy without entropy= -0.771361498843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) : 0.3811292E-06 (-0.1188483E-04)
number of electron 577.9999846 magnetization
augmentation part 8.5943346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9687
2.2319 1.1483 1.1483 0.7728 0.7728 0.2854 0.4214
free energy = -0.771346719506E+03 energy without entropy= -0.771361465410E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2324705E-06 (-0.1604789E-05)
number of electron 577.9999846 magnetization
augmentation part 8.5943346 magnetization
free energy = -0.771346719739E+03 energy without entropy= -0.771361490838E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5878 2 -92.6679 3 -91.1181 4 -91.0364 5 -91.1812
6 -92.9000 7 -91.2203 8 -92.6532 9 -91.1138 10 -91.0427
11 -91.3345 12 -92.8379 13 -91.2891 14 -93.0828 15 -91.0208
16 -91.0805 17 -91.4086 18 -92.5674 19 -91.2764 20 -92.6842
21 -91.0462 22 -90.9544 23 -91.0463 24 -91.2656 25 -91.0697
26 -91.4020 27 -91.0220 28 -92.7780 29 -91.2642 30 -93.0456
31 -91.1975 32 -91.0924 33 -91.6002 34 -90.9514 35 -91.2438
36 -92.4832 37 -91.2427 38 -92.4768 39 -91.2443 40 -91.0958
41 -91.2811 42 -90.9792 43 -91.0703 44 -92.8124 45 -91.3051
46 -92.6424 47 -91.2616 48 -91.1109 49 -91.3582 50 -91.0614
51 -91.2633 52 -92.7826 53 -91.2476 54 -92.8393 55 -91.2438
56 -91.2945 57 -91.2294 58 -91.3675 59 -91.2852 60 -91.2508
61 -91.2192 62 -91.4612 63 -91.2636 64 -91.3782 65 -79.3607
66 -77.7250 67 -78.9551 68 -77.9400 69 -79.4174 70 -77.8380
71 -79.5056 72 -78.7968 73 -78.4619 74 -78.9733 75 -77.4340
76 -78.4257 77 -79.3975 78 -79.3899 79 -77.4743 80 -79.2057
81 -77.8147 82 -77.9632 83 -78.2924 84 -79.2426 85 -78.9210
86 -78.8337 87 -78.8416 88 -79.5644 89 -77.1737 90 -79.9880
91 -78.0617 92 -78.7761 93 -77.9369 94 -79.9381 95 -77.7048
96 -78.7016 97 -79.4773 98 -78.1664 99 -79.0756 100 -78.1964
101 -78.0846 102 -83.0060 103 -82.8329 104 -82.6816 105 -82.8435
106 -82.8417 107 -82.9497 108 -82.6792 109 -82.7453 110 -82.7717
111 -83.6035 112 -82.9678 113 -82.3010 114 -82.6105 115 -82.0977
116 -82.7785 117 -83.0044 118 -83.1840 119 -82.8505 120 -82.9116
121 -82.9522 122 -82.8607 123 -82.4165 124 -82.5551 125 -83.2522
126 -55.5045 127 -56.7243 128 -58.3907 129 -56.4245 130 -39.0380
131 -39.0298 132 -39.0560 133 -39.8834 134 -39.8958 135 -39.8349
136 -40.6116 137 -37.6908 138 -39.0251 139 -39.4940 140 -39.3981
141 -40.7913
E-fermi : -2.0938 XC(G=0): -3.2044 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2839 2.00000
2 -24.1718 2.00000
3 -23.8764 2.00000
4 -23.7509 2.00000
5 -23.7346 2.00000
6 -23.6688 2.00000
7 -23.5674 2.00000
8 -23.4499 2.00000
9 -23.3430 2.00000
10 -23.2804 2.00000
11 -23.1836 2.00000
12 -23.1272 2.00000
13 -23.0449 2.00000
14 -22.9547 2.00000
15 -22.9331 2.00000
16 -22.8180 2.00000
17 -22.6556 2.00000
18 -22.3685 2.00000
19 -22.3620 2.00000
20 -22.3397 2.00000
21 -22.2779 2.00000
22 -22.1126 2.00000
23 -21.9247 2.00000
24 -21.8213 2.00000
25 -21.7939 2.00000
26 -21.3836 2.00000
27 -21.3342 2.00000
28 -21.2974 2.00000
29 -21.2441 2.00000
30 -21.2065 2.00000
31 -21.1798 2.00000
32 -21.1602 2.00000
33 -21.0721 2.00000
34 -20.9788 2.00000
35 -20.8983 2.00000
36 -20.7713 2.00000
37 -20.5513 2.00000
38 -17.2559 2.00000
39 -15.0224 2.00000
40 -14.4273 2.00000
41 -13.2695 2.00000
42 -13.0366 2.00000
43 -13.0067 2.00000
44 -12.7668 2.00000
45 -12.6697 2.00000
46 -12.5703 2.00000
47 -12.5563 2.00000
48 -12.5156 2.00000
49 -12.4535 2.00000
50 -12.3542 2.00000
51 -12.2813 2.00000
52 -12.2573 2.00000
53 -12.1821 2.00000
54 -12.1024 2.00000
55 -11.9094 2.00000
56 -11.8626 2.00000
57 -11.8304 2.00000
58 -11.7645 2.00000
59 -11.7065 2.00000
60 -11.5516 2.00000
61 -11.5004 2.00000
62 -11.4829 2.00000
63 -11.4045 2.00000
64 -11.3271 2.00000
65 -11.2939 2.00000
66 -11.2517 2.00000
67 -11.1736 2.00000
68 -11.1492 2.00000
69 -11.0416 2.00000
70 -11.0321 2.00000
71 -10.9876 2.00000
72 -10.9736 2.00000
73 -10.9402 2.00000
74 -10.7681 2.00000
75 -10.6919 2.00000
76 -10.5523 2.00000
77 -10.5013 2.00000
78 -10.4470 2.00000
79 -10.3740 2.00000
80 -10.3436 2.00000
81 -10.2853 2.00000
82 -10.2249 2.00000
83 -10.1866 2.00000
84 -10.1156 2.00000
85 -10.0924 2.00000
86 -10.0455 2.00000
87 -9.9826 2.00000
88 -9.9304 2.00000
89 -9.8639 2.00000
90 -9.8007 2.00000
91 -9.7817 2.00000
92 -9.7514 2.00000
93 -9.7229 2.00000
94 -9.6874 2.00000
95 -9.6344 2.00000
96 -9.6141 2.00000
97 -9.5897 2.00000
98 -9.5696 2.00000
99 -9.5565 2.00000
100 -9.4906 2.00000
101 -9.4849 2.00000
102 -9.4558 2.00000
103 -9.4181 2.00000
104 -9.3927 2.00000
105 -9.3777 2.00000
106 -9.3325 2.00000
107 -9.2815 2.00000
108 -9.2216 2.00000
109 -9.2020 2.00000
110 -9.1665 2.00000
111 -9.1351 2.00000
112 -9.0547 2.00000
113 -9.0259 2.00000
114 -8.9501 2.00000
115 -8.9294 2.00000
116 -8.9113 2.00000
117 -8.8818 2.00000
118 -8.8725 2.00000
119 -8.8375 2.00000
120 -8.7704 2.00000
121 -8.7109 2.00000
122 -8.6323 2.00000
123 -8.5922 2.00000
124 -8.5595 2.00000
125 -8.5215 2.00000
126 -8.4723 2.00000
127 -8.3858 2.00000
128 -8.3613 2.00000
129 -8.3403 2.00000
130 -8.3088 2.00000
131 -8.2438 2.00000
132 -8.1690 2.00000
133 -8.1381 2.00000
134 -8.0978 2.00000
135 -8.0911 2.00000
136 -8.0448 2.00000
137 -7.9842 2.00000
138 -7.9375 2.00000
139 -7.9157 2.00000
140 -7.8747 2.00000
141 -7.8532 2.00000
142 -7.8304 2.00000
143 -7.7939 2.00000
144 -7.7561 2.00000
145 -7.7318 2.00000
146 -7.6464 2.00000
147 -7.6164 2.00000
148 -7.5941 2.00000
149 -7.5613 2.00000
150 -7.5028 2.00000
151 -7.4738 2.00000
152 -7.4260 2.00000
153 -7.3618 2.00000
154 -7.3506 2.00000
155 -7.3261 2.00000
156 -7.2707 2.00000
157 -7.2152 2.00000
158 -7.2045 2.00000
159 -7.1827 2.00000
160 -7.1676 2.00000
161 -7.1493 2.00000
162 -7.0957 2.00000
163 -7.0828 2.00000
164 -7.0464 2.00000
165 -7.0116 2.00000
166 -6.9691 2.00000
167 -6.9439 2.00000
168 -6.9003 2.00000
169 -6.8563 2.00000
170 -6.8445 2.00000
171 -6.8411 2.00000
172 -6.8281 2.00000
173 -6.8223 2.00000
174 -6.8028 2.00000
175 -6.7831 2.00000
176 -6.7456 2.00000
177 -6.6827 2.00000
178 -6.6731 2.00000
179 -6.6494 2.00000
180 -6.6347 2.00000
181 -6.5632 2.00000
182 -6.5484 2.00000
183 -6.5287 2.00000
184 -6.5168 2.00000
185 -6.4535 2.00000
186 -6.4230 2.00000
187 -6.4136 2.00000
188 -6.3757 2.00000
189 -6.3489 2.00000
190 -6.3096 2.00000
191 -6.2952 2.00000
192 -6.2178 2.00000
193 -6.2022 2.00000
194 -6.1734 2.00000
195 -6.1257 2.00000
196 -6.0900 2.00000
197 -6.0506 2.00000
198 -6.0185 2.00000
199 -6.0035 2.00000
200 -5.9762 2.00000
201 -5.9318 2.00000
202 -5.9060 2.00000
203 -5.8858 2.00000
204 -5.8358 2.00000
205 -5.8034 2.00000
206 -5.7783 2.00000
207 -5.7468 2.00000
208 -5.6577 2.00000
209 -5.6309 2.00000
210 -5.5688 2.00000
211 -5.4514 2.00000
212 -5.4183 2.00000
213 -5.3875 2.00000
214 -5.3224 2.00000
215 -5.2473 2.00000
216 -5.2029 2.00000
217 -5.1770 2.00000
218 -5.1464 2.00000
219 -5.1160 2.00000
220 -5.0859 2.00000
221 -5.0635 2.00000
222 -5.0386 2.00000
223 -4.9795 2.00000
224 -4.9599 2.00000
225 -4.9235 2.00000
226 -4.8636 2.00000
227 -4.7943 2.00000
228 -4.7402 2.00000
229 -4.7103 2.00000
230 -4.6650 2.00000
231 -4.5817 2.00000
232 -4.5755 2.00000
233 -4.5123 2.00000
234 -4.4480 2.00000
235 -4.4301 2.00000
236 -4.4118 2.00000
237 -4.4093 2.00000
238 -4.3873 2.00000
239 -4.3744 2.00000
240 -4.3509 2.00000
241 -4.3159 2.00000
242 -4.2538 2.00000
243 -4.1874 2.00000
244 -4.1442 2.00000
245 -4.1206 2.00000
246 -4.0929 2.00000
247 -4.0783 2.00000
248 -4.0501 2.00000
249 -4.0072 2.00000
250 -3.9704 2.00000
251 -3.9053 2.00000
252 -3.8870 2.00000
253 -3.7507 2.00000
254 -3.7301 2.00000
255 -3.7124 2.00000
256 -3.6933 2.00000
257 -3.6379 2.00000
258 -3.5017 2.00000
259 -3.4789 2.00000
260 -3.2807 2.00000
261 -3.1672 2.00000
262 -3.1498 2.00000
263 -3.0984 2.00000
264 -3.0829 2.00000
265 -3.0475 2.00000
266 -2.9774 2.00000
267 -2.9380 2.00000
268 -2.9090 2.00000
269 -2.8867 2.00000
270 -2.8574 2.00000
271 -2.8299 2.00000
272 -2.7122 2.00011
273 -2.6729 2.00033
274 -2.6578 2.00049
275 -2.6383 2.00081
276 -2.6104 2.00159
277 -2.5594 2.00483
278 -2.5216 2.00996
279 -2.5155 2.01108
280 -2.5034 2.01366
281 -2.4481 2.03112
282 -2.4102 2.04780
283 -2.3967 2.05401
284 -2.3799 2.06122
285 -2.3652 2.06644
286 -2.3212 2.06826
287 -2.1716 1.60612
288 -2.0916 0.98161
289 -2.0668 0.77395
290 -2.0627 0.74052
291 -2.0398 0.56084
292 -1.9716 0.15013
293 -1.9092 -0.03032
294 -1.8510 -0.07088
295 -1.7470 -0.03418
296 -1.6768 -0.01203
297 -1.6235 -0.00438
298 -1.5427 -0.00069
299 -1.5212 -0.00039
300 -1.4827 -0.00014
301 -1.4007 -0.00001
302 -1.3241 -0.00000
303 -1.2887 -0.00000
304 -1.2713 -0.00000
305 -1.2450 -0.00000
306 -1.2086 -0.00000
307 -1.1455 -0.00000
308 -1.1143 -0.00000
309 -1.0856 -0.00000
310 -0.9377 -0.00000
311 -0.8522 -0.00000
312 -0.7538 -0.00000
313 -0.6863 -0.00000
314 -0.5983 -0.00000
315 -0.5145 -0.00000
316 -0.5028 -0.00000
317 -0.4535 -0.00000
318 -0.4090 -0.00000
319 -0.3628 -0.00000
320 -0.3520 -0.00000
321 -0.2139 -0.00000
322 -0.1778 -0.00000
323 -0.1272 -0.00000
324 -0.0882 -0.00000
325 -0.0399 -0.00000
326 -0.0164 -0.00000
327 0.0545 -0.00000
328 0.0757 -0.00000
329 0.0951 -0.00000
330 0.1683 -0.00000
331 0.1972 -0.00000
332 0.2081 -0.00000
333 0.2158 -0.00000
334 0.3006 -0.00000
335 0.3186 -0.00000
336 0.3796 -0.00000
337 0.4134 -0.00000
338 0.4428 -0.00000
339 0.5207 -0.00000
340 0.5289 -0.00000
341 0.5729 -0.00000
342 0.5932 -0.00000
343 0.6712 -0.00000
344 0.6939 -0.00000
345 0.7328 -0.00000
346 0.7483 -0.00000
347 0.7906 -0.00000
348 0.8159 -0.00000
349 0.8356 -0.00000
350 0.8766 -0.00000
351 0.9151 -0.00000
352 0.9480 -0.00000
353 0.9908 -0.00000
354 1.0225 -0.00000
355 1.0422 -0.00000
356 1.0940 -0.00000
357 1.1431 -0.00000
358 1.1643 -0.00000
359 1.1940 -0.00000
360 1.2549 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2828 2.00000
2 -24.1732 2.00000
3 -23.8684 2.00000
4 -23.7634 2.00000
5 -23.7269 2.00000
6 -23.6786 2.00000
7 -23.5702 2.00000
8 -23.4430 2.00000
9 -23.3423 2.00000
10 -23.2806 2.00000
11 -23.1798 2.00000
12 -23.1235 2.00000
13 -23.0431 2.00000
14 -22.9572 2.00000
15 -22.9338 2.00000
16 -22.8201 2.00000
17 -22.6562 2.00000
18 -22.3700 2.00000
19 -22.3609 2.00000
20 -22.3405 2.00000
21 -22.2799 2.00000
22 -22.1108 2.00000
23 -21.9237 2.00000
24 -21.8228 2.00000
25 -21.7931 2.00000
26 -21.3773 2.00000
27 -21.3374 2.00000
28 -21.3045 2.00000
29 -21.2392 2.00000
30 -21.2046 2.00000
31 -21.1856 2.00000
32 -21.1694 2.00000
33 -21.0555 2.00000
34 -20.9850 2.00000
35 -20.8915 2.00000
36 -20.7753 2.00000
37 -20.5514 2.00000
38 -17.2559 2.00000
39 -15.0224 2.00000
40 -14.4273 2.00000
41 -13.1886 2.00000
42 -13.0079 2.00000
43 -12.9710 2.00000
44 -12.8716 2.00000
45 -12.8180 2.00000
46 -12.7448 2.00000
47 -12.5881 2.00000
48 -12.5474 2.00000
49 -12.4532 2.00000
50 -12.2805 2.00000
51 -12.2370 2.00000
52 -12.1387 2.00000
53 -12.0084 2.00000
54 -11.9773 2.00000
55 -11.9076 2.00000
56 -11.8225 2.00000
57 -11.7830 2.00000
58 -11.7111 2.00000
59 -11.6650 2.00000
60 -11.6135 2.00000
61 -11.5526 2.00000
62 -11.4895 2.00000
63 -11.4517 2.00000
64 -11.4004 2.00000
65 -11.3349 2.00000
66 -11.2770 2.00000
67 -11.2491 2.00000
68 -11.2221 2.00000
69 -11.1612 2.00000
70 -11.0236 2.00000
71 -10.9855 2.00000
72 -10.9270 2.00000
73 -10.7918 2.00000
74 -10.7266 2.00000
75 -10.6589 2.00000
76 -10.5748 2.00000
77 -10.5046 2.00000
78 -10.4435 2.00000
79 -10.3676 2.00000
80 -10.3348 2.00000
81 -10.2550 2.00000
82 -10.2020 2.00000
83 -10.1625 2.00000
84 -10.1243 2.00000
85 -10.0956 2.00000
86 -10.0412 2.00000
87 -10.0173 2.00000
88 -9.9640 2.00000
89 -9.9495 2.00000
90 -9.9017 2.00000
91 -9.7962 2.00000
92 -9.7853 2.00000
93 -9.7349 2.00000
94 -9.7074 2.00000
95 -9.6695 2.00000
96 -9.6330 2.00000
97 -9.6049 2.00000
98 -9.5887 2.00000
99 -9.5611 2.00000
100 -9.5296 2.00000
101 -9.4759 2.00000
102 -9.4538 2.00000
103 -9.4099 2.00000
104 -9.3649 2.00000
105 -9.3222 2.00000
106 -9.2911 2.00000
107 -9.2737 2.00000
108 -9.2374 2.00000
109 -9.2232 2.00000
110 -9.1834 2.00000
111 -9.1442 2.00000
112 -9.0905 2.00000
113 -9.0483 2.00000
114 -9.0209 2.00000
115 -8.9367 2.00000
116 -8.9106 2.00000
117 -8.8691 2.00000
118 -8.8460 2.00000
119 -8.8277 2.00000
120 -8.7855 2.00000
121 -8.7204 2.00000
122 -8.6437 2.00000
123 -8.5935 2.00000
124 -8.5316 2.00000
125 -8.4923 2.00000
126 -8.3964 2.00000
127 -8.3436 2.00000
128 -8.2786 2.00000
129 -8.2544 2.00000
130 -8.2098 2.00000
131 -8.1862 2.00000
132 -8.1451 2.00000
133 -8.1235 2.00000
134 -8.0946 2.00000
135 -8.0297 2.00000
136 -8.0123 2.00000
137 -7.9346 2.00000
138 -7.9059 2.00000
139 -7.8958 2.00000
140 -7.8675 2.00000
141 -7.8272 2.00000
142 -7.7880 2.00000
143 -7.7741 2.00000
144 -7.7247 2.00000
145 -7.6881 2.00000
146 -7.6428 2.00000
147 -7.6100 2.00000
148 -7.5598 2.00000
149 -7.5447 2.00000
150 -7.4879 2.00000
151 -7.4520 2.00000
152 -7.4064 2.00000
153 -7.3783 2.00000
154 -7.3464 2.00000
155 -7.3264 2.00000
156 -7.2893 2.00000
157 -7.2588 2.00000
158 -7.2376 2.00000
159 -7.1945 2.00000
160 -7.1885 2.00000
161 -7.1441 2.00000
162 -7.1021 2.00000
163 -7.0787 2.00000
164 -7.0563 2.00000
165 -7.0187 2.00000
166 -6.9939 2.00000
167 -6.9547 2.00000
168 -6.9335 2.00000
169 -6.8929 2.00000
170 -6.8638 2.00000
171 -6.8445 2.00000
172 -6.8293 2.00000
173 -6.8281 2.00000
174 -6.8222 2.00000
175 -6.8049 2.00000
176 -6.7599 2.00000
177 -6.7406 2.00000
178 -6.6948 2.00000
179 -6.6844 2.00000
180 -6.6267 2.00000
181 -6.6104 2.00000
182 -6.5837 2.00000
183 -6.5704 2.00000
184 -6.5358 2.00000
185 -6.5256 2.00000
186 -6.4951 2.00000
187 -6.4416 2.00000
188 -6.4033 2.00000
189 -6.3953 2.00000
190 -6.3595 2.00000
191 -6.3430 2.00000
192 -6.3021 2.00000
193 -6.2733 2.00000
194 -6.2563 2.00000
195 -6.1855 2.00000
196 -6.1653 2.00000
197 -6.0718 2.00000
198 -6.0224 2.00000
199 -6.0006 2.00000
200 -5.9709 2.00000
201 -5.9332 2.00000
202 -5.9084 2.00000
203 -5.8684 2.00000
204 -5.7812 2.00000
205 -5.7410 2.00000
206 -5.6807 2.00000
207 -5.6077 2.00000
208 -5.5790 2.00000
209 -5.5279 2.00000
210 -5.4870 2.00000
211 -5.3960 2.00000
212 -5.3282 2.00000
213 -5.2937 2.00000
214 -5.2652 2.00000
215 -5.2189 2.00000
216 -5.1992 2.00000
217 -5.1798 2.00000
218 -5.1657 2.00000
219 -5.0848 2.00000
220 -5.0630 2.00000
221 -5.0475 2.00000
222 -5.0264 2.00000
223 -5.0131 2.00000
224 -4.9938 2.00000
225 -4.9813 2.00000
226 -4.9416 2.00000
227 -4.8972 2.00000
228 -4.8120 2.00000
229 -4.7610 2.00000
230 -4.7367 2.00000
231 -4.7112 2.00000
232 -4.6907 2.00000
233 -4.6451 2.00000
234 -4.6040 2.00000
235 -4.5739 2.00000
236 -4.5626 2.00000
237 -4.4743 2.00000
238 -4.4280 2.00000
239 -4.3890 2.00000
240 -4.3273 2.00000
241 -4.2286 2.00000
242 -4.1610 2.00000
243 -4.1405 2.00000
244 -4.0985 2.00000
245 -4.0524 2.00000
246 -4.0020 2.00000
247 -3.9425 2.00000
248 -3.9079 2.00000
249 -3.8791 2.00000
250 -3.8664 2.00000
251 -3.8303 2.00000
252 -3.7747 2.00000
253 -3.7254 2.00000
254 -3.6769 2.00000
255 -3.6472 2.00000
256 -3.5586 2.00000
257 -3.4994 2.00000
258 -3.4560 2.00000
259 -3.3992 2.00000
260 -3.3614 2.00000
261 -3.3178 2.00000
262 -3.2221 2.00000
263 -3.1850 2.00000
264 -3.1174 2.00000
265 -3.0426 2.00000
266 -2.9998 2.00000
267 -2.9449 2.00000
268 -2.9160 2.00000
269 -2.8812 2.00000
270 -2.8286 2.00000
271 -2.8036 2.00001
272 -2.7666 2.00002
273 -2.6864 2.00023
274 -2.6548 2.00053
275 -2.6436 2.00071
276 -2.6319 2.00095
277 -2.5993 2.00205
278 -2.5605 2.00471
279 -2.5408 2.00697
280 -2.4762 2.02104
281 -2.4609 2.02623
282 -2.3942 2.05511
283 -2.3152 2.06592
284 -2.2830 2.03708
285 -2.2703 2.01639
286 -2.2444 1.95395
287 -2.2171 1.85452
288 -2.1648 1.56067
289 -2.1055 1.09861
290 -2.0817 0.89735
291 -2.0234 0.44331
292 -1.9455 0.05295
293 -1.8881 -0.05570
294 -1.8047 -0.05997
295 -1.7532 -0.03683
296 -1.7097 -0.02049
297 -1.6561 -0.00830
298 -1.6071 -0.00310
299 -1.5871 -0.00199
300 -1.5317 -0.00052
301 -1.4884 -0.00016
302 -1.4466 -0.00005
303 -1.4279 -0.00003
304 -1.3623 -0.00000
305 -1.2844 -0.00000
306 -1.2567 -0.00000
307 -1.1168 -0.00000
308 -1.0574 -0.00000
309 -0.9651 -0.00000
310 -0.8719 -0.00000
311 -0.8032 -0.00000
312 -0.7184 -0.00000
313 -0.6448 -0.00000
314 -0.5820 -0.00000
315 -0.5348 -0.00000
316 -0.4496 -0.00000
317 -0.4187 -0.00000
318 -0.3349 -0.00000
319 -0.3012 -0.00000
320 -0.2572 -0.00000
321 -0.1993 -0.00000
322 -0.1768 -0.00000
323 -0.1488 -0.00000
324 -0.0932 -0.00000
325 -0.0300 -0.00000
326 0.0029 -0.00000
327 0.0517 -0.00000
328 0.0746 -0.00000
329 0.1288 -0.00000
330 0.1760 -0.00000
331 0.2170 -0.00000
332 0.2703 -0.00000
333 0.2935 -0.00000
334 0.3220 -0.00000
335 0.3475 -0.00000
336 0.3890 -0.00000
337 0.4120 -0.00000
338 0.4392 -0.00000
339 0.4823 -0.00000
340 0.5349 -0.00000
341 0.5536 -0.00000
342 0.6264 -0.00000
343 0.6753 -0.00000
344 0.6922 -0.00000
345 0.7266 -0.00000
346 0.7571 -0.00000
347 0.8007 -0.00000
348 0.8141 -0.00000
349 0.8772 -0.00000
350 0.9073 -0.00000
351 0.9767 -0.00000
352 0.9938 -0.00000
353 1.0321 -0.00000
354 1.0557 -0.00000
355 1.0817 -0.00000
356 1.1043 -0.00000
357 1.1397 -0.00000
358 1.1754 -0.00000
359 1.2118 -0.00000
360 1.2380 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2838 2.00000
2 -24.1718 2.00000
3 -23.8775 2.00000
4 -23.7505 2.00000
5 -23.7300 2.00000
6 -23.6734 2.00000
7 -23.5670 2.00000
8 -23.4499 2.00000
9 -23.3445 2.00000
10 -23.2776 2.00000
11 -23.1859 2.00000
12 -23.1253 2.00000
13 -23.0460 2.00000
14 -22.9537 2.00000
15 -22.9335 2.00000
16 -22.8184 2.00000
17 -22.6555 2.00000
18 -22.3682 2.00000
19 -22.3621 2.00000
20 -22.3398 2.00000
21 -22.2779 2.00000
22 -22.1126 2.00000
23 -21.9248 2.00000
24 -21.8213 2.00000
25 -21.7938 2.00000
26 -21.3836 2.00000
27 -21.3342 2.00000
28 -21.2974 2.00000
29 -21.2441 2.00000
30 -21.2064 2.00000
31 -21.1798 2.00000
32 -21.1601 2.00000
33 -21.0721 2.00000
34 -20.9788 2.00000
35 -20.8983 2.00000
36 -20.7713 2.00000
37 -20.5513 2.00000
38 -17.2559 2.00000
39 -15.0223 2.00000
40 -14.4273 2.00000
41 -13.2426 2.00000
42 -13.1515 2.00000
43 -12.8675 2.00000
44 -12.7706 2.00000
45 -12.6935 2.00000
46 -12.5923 2.00000
47 -12.5525 2.00000
48 -12.5193 2.00000
49 -12.4542 2.00000
50 -12.3763 2.00000
51 -12.3196 2.00000
52 -12.2706 2.00000
53 -12.1621 2.00000
54 -12.0255 2.00000
55 -11.9388 2.00000
56 -11.8545 2.00000
57 -11.7967 2.00000
58 -11.7414 2.00000
59 -11.7078 2.00000
60 -11.5591 2.00000
61 -11.5189 2.00000
62 -11.4847 2.00000
63 -11.4210 2.00000
64 -11.3555 2.00000
65 -11.3048 2.00000
66 -11.2879 2.00000
67 -11.2028 2.00000
68 -11.1174 2.00000
69 -11.0812 2.00000
70 -11.0535 2.00000
71 -10.9921 2.00000
72 -10.9692 2.00000
73 -10.7746 2.00000
74 -10.7254 2.00000
75 -10.6869 2.00000
76 -10.5517 2.00000
77 -10.5119 2.00000
78 -10.4492 2.00000
79 -10.4065 2.00000
80 -10.3373 2.00000
81 -10.2896 2.00000
82 -10.2508 2.00000
83 -10.2126 2.00000
84 -10.1115 2.00000
85 -10.0892 2.00000
86 -10.0142 2.00000
87 -9.9945 2.00000
88 -9.9584 2.00000
89 -9.9033 2.00000
90 -9.8476 2.00000
91 -9.8155 2.00000
92 -9.7574 2.00000
93 -9.7331 2.00000
94 -9.6717 2.00000
95 -9.6484 2.00000
96 -9.6027 2.00000
97 -9.5768 2.00000
98 -9.5643 2.00000
99 -9.5129 2.00000
100 -9.4859 2.00000
101 -9.4631 2.00000
102 -9.4341 2.00000
103 -9.4055 2.00000
104 -9.3860 2.00000
105 -9.3583 2.00000
106 -9.3168 2.00000
107 -9.2902 2.00000
108 -9.2226 2.00000
109 -9.1967 2.00000
110 -9.1612 2.00000
111 -9.1205 2.00000
112 -9.0686 2.00000
113 -9.0303 2.00000
114 -8.9521 2.00000
115 -8.9401 2.00000
116 -8.9057 2.00000
117 -8.8903 2.00000
118 -8.8801 2.00000
119 -8.8340 2.00000
120 -8.7617 2.00000
121 -8.6860 2.00000
122 -8.6430 2.00000
123 -8.6004 2.00000
124 -8.5774 2.00000
125 -8.5158 2.00000
126 -8.4609 2.00000
127 -8.4070 2.00000
128 -8.3904 2.00000
129 -8.3313 2.00000
130 -8.3105 2.00000
131 -8.2616 2.00000
132 -8.1675 2.00000
133 -8.1230 2.00000
134 -8.0980 2.00000
135 -8.0629 2.00000
136 -8.0392 2.00000
137 -7.9953 2.00000
138 -7.9549 2.00000
139 -7.9077 2.00000
140 -7.8841 2.00000
141 -7.8424 2.00000
142 -7.8204 2.00000
143 -7.8011 2.00000
144 -7.7759 2.00000
145 -7.7147 2.00000
146 -7.6694 2.00000
147 -7.6326 2.00000
148 -7.5826 2.00000
149 -7.5418 2.00000
150 -7.5165 2.00000
151 -7.4521 2.00000
152 -7.4227 2.00000
153 -7.3978 2.00000
154 -7.3188 2.00000
155 -7.2935 2.00000
156 -7.2628 2.00000
157 -7.2218 2.00000
158 -7.2120 2.00000
159 -7.1896 2.00000
160 -7.1558 2.00000
161 -7.1275 2.00000
162 -7.1045 2.00000
163 -7.0802 2.00000
164 -7.0316 2.00000
165 -6.9994 2.00000
166 -6.9785 2.00000
167 -6.9253 2.00000
168 -6.8884 2.00000
169 -6.8778 2.00000
170 -6.8445 2.00000
171 -6.8281 2.00000
172 -6.8253 2.00000
173 -6.8223 2.00000
174 -6.8123 2.00000
175 -6.7733 2.00000
176 -6.7565 2.00000
177 -6.7292 2.00000
178 -6.6859 2.00000
179 -6.6512 2.00000
180 -6.6212 2.00000
181 -6.5866 2.00000
182 -6.5493 2.00000
183 -6.5377 2.00000
184 -6.4982 2.00000
185 -6.4838 2.00000
186 -6.4485 2.00000
187 -6.4267 2.00000
188 -6.3935 2.00000
189 -6.3647 2.00000
190 -6.3201 2.00000
191 -6.2848 2.00000
192 -6.2392 2.00000
193 -6.1833 2.00000
194 -6.1543 2.00000
195 -6.1312 2.00000
196 -6.1025 2.00000
197 -6.0856 2.00000
198 -6.0452 2.00000
199 -5.9986 2.00000
200 -5.9764 2.00000
201 -5.9420 2.00000
202 -5.8947 2.00000
203 -5.8582 2.00000
204 -5.8250 2.00000
205 -5.7861 2.00000
206 -5.7512 2.00000
207 -5.7220 2.00000
208 -5.6493 2.00000
209 -5.6304 2.00000
210 -5.5985 2.00000
211 -5.5721 2.00000
212 -5.4455 2.00000
213 -5.3445 2.00000
214 -5.2469 2.00000
215 -5.2086 2.00000
216 -5.1701 2.00000
217 -5.1279 2.00000
218 -5.1107 2.00000
219 -5.0834 2.00000
220 -5.0515 2.00000
221 -5.0315 2.00000
222 -5.0085 2.00000
223 -4.9573 2.00000
224 -4.9248 2.00000
225 -4.8868 2.00000
226 -4.8028 2.00000
227 -4.7569 2.00000
228 -4.7217 2.00000
229 -4.7072 2.00000
230 -4.6795 2.00000
231 -4.6404 2.00000
232 -4.5805 2.00000
233 -4.5474 2.00000
234 -4.5316 2.00000
235 -4.4880 2.00000
236 -4.4556 2.00000
237 -4.4432 2.00000
238 -4.3790 2.00000
239 -4.3537 2.00000
240 -4.3389 2.00000
241 -4.2996 2.00000
242 -4.2630 2.00000
243 -4.2418 2.00000
244 -4.2214 2.00000
245 -4.1774 2.00000
246 -4.1361 2.00000
247 -4.0961 2.00000
248 -4.0864 2.00000
249 -4.0496 2.00000
250 -4.0183 2.00000
251 -3.9349 2.00000
252 -3.8662 2.00000
253 -3.8374 2.00000
254 -3.7114 2.00000
255 -3.6821 2.00000
256 -3.5561 2.00000
257 -3.5039 2.00000
258 -3.4770 2.00000
259 -3.4415 2.00000
260 -3.2930 2.00000
261 -3.2501 2.00000
262 -3.1591 2.00000
263 -3.1162 2.00000
264 -3.0788 2.00000
265 -3.0348 2.00000
266 -2.9969 2.00000
267 -2.8985 2.00000
268 -2.8669 2.00000
269 -2.8503 2.00000
270 -2.8301 2.00000
271 -2.7616 2.00002
272 -2.7488 2.00004
273 -2.7004 2.00016
274 -2.6557 2.00052
275 -2.6418 2.00074
276 -2.6043 2.00183
277 -2.5777 2.00330
278 -2.5583 2.00493
279 -2.5078 2.01268
280 -2.4768 2.02083
281 -2.4642 2.02502
282 -2.4484 2.03099
283 -2.4149 2.04564
284 -2.3854 2.05897
285 -2.3437 2.07074
286 -2.3116 2.06412
287 -2.3043 2.05951
288 -2.2395 1.93891
289 -2.1577 1.51115
290 -2.1289 1.29165
291 -1.9451 0.05168
292 -1.8381 -0.07009
293 -1.7709 -0.04480
294 -1.7299 -0.02739
295 -1.6627 -0.00937
296 -1.6139 -0.00358
297 -1.5948 -0.00237
298 -1.5423 -0.00068
299 -1.5161 -0.00034
300 -1.4883 -0.00016
301 -1.4625 -0.00008
302 -1.3711 -0.00000
303 -1.3251 -0.00000
304 -1.2682 -0.00000
305 -1.2311 -0.00000
306 -1.1616 -0.00000
307 -1.1179 -0.00000
308 -1.0845 -0.00000
309 -1.0024 -0.00000
310 -0.9827 -0.00000
311 -0.8761 -0.00000
312 -0.7921 -0.00000
313 -0.7389 -0.00000
314 -0.6901 -0.00000
315 -0.6073 -0.00000
316 -0.5149 -0.00000
317 -0.4390 -0.00000
318 -0.3795 -0.00000
319 -0.3543 -0.00000
320 -0.2743 -0.00000
321 -0.2401 -0.00000
322 -0.2135 -0.00000
323 -0.1670 -0.00000
324 -0.0899 -0.00000
325 -0.0335 -0.00000
326 0.0054 -0.00000
327 0.0336 -0.00000
328 0.0992 -0.00000
329 0.1562 -0.00000
330 0.1710 -0.00000
331 0.2102 -0.00000
332 0.2358 -0.00000
333 0.2585 -0.00000
334 0.2854 -0.00000
335 0.3194 -0.00000
336 0.3627 -0.00000
337 0.4075 -0.00000
338 0.4382 -0.00000
339 0.4849 -0.00000
340 0.5378 -0.00000
341 0.5855 -0.00000
342 0.6040 -0.00000
343 0.6351 -0.00000
344 0.6666 -0.00000
345 0.6776 -0.00000
346 0.7339 -0.00000
347 0.7702 -0.00000
348 0.7968 -0.00000
349 0.8348 -0.00000
350 0.8783 -0.00000
351 0.9218 -0.00000
352 0.9467 -0.00000
353 0.9923 -0.00000
354 1.0292 -0.00000
355 1.0654 -0.00000
356 1.0953 -0.00000
357 1.1368 -0.00000
358 1.1808 -0.00000
359 1.2082 -0.00000
360 1.2314 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2827 2.00000
2 -24.1732 2.00000
3 -23.8692 2.00000
4 -23.7636 2.00000
5 -23.7240 2.00000
6 -23.6786 2.00000
7 -23.5730 2.00000
8 -23.4427 2.00000
9 -23.3422 2.00000
10 -23.2786 2.00000
11 -23.1822 2.00000
12 -23.1215 2.00000
13 -23.0443 2.00000
14 -22.9564 2.00000
15 -22.9338 2.00000
16 -22.8205 2.00000
17 -22.6562 2.00000
18 -22.3690 2.00000
19 -22.3618 2.00000
20 -22.3404 2.00000
21 -22.2799 2.00000
22 -22.1108 2.00000
23 -21.9238 2.00000
24 -21.8228 2.00000
25 -21.7930 2.00000
26 -21.3773 2.00000
27 -21.3373 2.00000
28 -21.3045 2.00000
29 -21.2393 2.00000
30 -21.2046 2.00000
31 -21.1852 2.00000
32 -21.1696 2.00000
33 -21.0555 2.00000
34 -20.9851 2.00000
35 -20.8915 2.00000
36 -20.7753 2.00000
37 -20.5514 2.00000
38 -17.2559 2.00000
39 -15.0224 2.00000
40 -14.4273 2.00000
41 -13.1497 2.00000
42 -13.1057 2.00000
43 -12.9668 2.00000
44 -12.7969 2.00000
45 -12.7543 2.00000
46 -12.7450 2.00000
47 -12.6389 2.00000
48 -12.6232 2.00000
49 -12.4236 2.00000
50 -12.2911 2.00000
51 -12.2185 2.00000
52 -12.1053 2.00000
53 -12.0139 2.00000
54 -11.9834 2.00000
55 -11.9322 2.00000
56 -11.8407 2.00000
57 -11.7920 2.00000
58 -11.6982 2.00000
59 -11.6117 2.00000
60 -11.5786 2.00000
61 -11.5626 2.00000
62 -11.4978 2.00000
63 -11.4743 2.00000
64 -11.4361 2.00000
65 -11.3682 2.00000
66 -11.3280 2.00000
67 -11.2618 2.00000
68 -11.1940 2.00000
69 -11.0699 2.00000
70 -10.9991 2.00000
71 -10.9704 2.00000
72 -10.9014 2.00000
73 -10.8201 2.00000
74 -10.7431 2.00000
75 -10.6742 2.00000
76 -10.5935 2.00000
77 -10.4978 2.00000
78 -10.4484 2.00000
79 -10.3453 2.00000
80 -10.3189 2.00000
81 -10.2637 2.00000
82 -10.2187 2.00000
83 -10.1748 2.00000
84 -10.1214 2.00000
85 -10.0964 2.00000
86 -10.0687 2.00000
87 -10.0294 2.00000
88 -9.9790 2.00000
89 -9.9282 2.00000
90 -9.9091 2.00000
91 -9.8153 2.00000
92 -9.7924 2.00000
93 -9.7289 2.00000
94 -9.6987 2.00000
95 -9.6643 2.00000
96 -9.6416 2.00000
97 -9.6041 2.00000
98 -9.5771 2.00000
99 -9.5492 2.00000
100 -9.4990 2.00000
101 -9.4678 2.00000
102 -9.4311 2.00000
103 -9.4137 2.00000
104 -9.3854 2.00000
105 -9.3250 2.00000
106 -9.3079 2.00000
107 -9.2632 2.00000
108 -9.2366 2.00000
109 -9.1961 2.00000
110 -9.1683 2.00000
111 -9.1547 2.00000
112 -9.0929 2.00000
113 -9.0705 2.00000
114 -9.0061 2.00000
115 -8.9565 2.00000
116 -8.9291 2.00000
117 -8.8755 2.00000
118 -8.8420 2.00000
119 -8.8226 2.00000
120 -8.7771 2.00000
121 -8.7004 2.00000
122 -8.6291 2.00000
123 -8.5703 2.00000
124 -8.5404 2.00000
125 -8.4929 2.00000
126 -8.4030 2.00000
127 -8.3514 2.00000
128 -8.3207 2.00000
129 -8.2762 2.00000
130 -8.2280 2.00000
131 -8.1900 2.00000
132 -8.1526 2.00000
133 -8.0914 2.00000
134 -8.0570 2.00000
135 -8.0335 2.00000
136 -8.0091 2.00000
137 -7.9578 2.00000
138 -7.9135 2.00000
139 -7.8734 2.00000
140 -7.8472 2.00000
141 -7.8362 2.00000
142 -7.8097 2.00000
143 -7.7597 2.00000
144 -7.7200 2.00000
145 -7.6699 2.00000
146 -7.6394 2.00000
147 -7.5984 2.00000
148 -7.5804 2.00000
149 -7.5222 2.00000
150 -7.5057 2.00000
151 -7.4511 2.00000
152 -7.4158 2.00000
153 -7.3918 2.00000
154 -7.3396 2.00000
155 -7.3057 2.00000
156 -7.2948 2.00000
157 -7.2766 2.00000
158 -7.2373 2.00000
159 -7.1961 2.00000
160 -7.1715 2.00000
161 -7.1305 2.00000
162 -7.1069 2.00000
163 -7.0807 2.00000
164 -7.0381 2.00000
165 -7.0109 2.00000
166 -6.9878 2.00000
167 -6.9568 2.00000
168 -6.9135 2.00000
169 -6.8910 2.00000
170 -6.8723 2.00000
171 -6.8444 2.00000
172 -6.8309 2.00000
173 -6.8281 2.00000
174 -6.8222 2.00000
175 -6.8072 2.00000
176 -6.7677 2.00000
177 -6.7474 2.00000
178 -6.7047 2.00000
179 -6.6913 2.00000
180 -6.6734 2.00000
181 -6.6176 2.00000
182 -6.6010 2.00000
183 -6.5904 2.00000
184 -6.5586 2.00000
185 -6.5224 2.00000
186 -6.4861 2.00000
187 -6.4572 2.00000
188 -6.4197 2.00000
189 -6.4007 2.00000
190 -6.3698 2.00000
191 -6.3351 2.00000
192 -6.3032 2.00000
193 -6.2716 2.00000
194 -6.2235 2.00000
195 -6.1895 2.00000
196 -6.1174 2.00000
197 -6.0767 2.00000
198 -6.0227 2.00000
199 -5.9888 2.00000
200 -5.9482 2.00000
201 -5.9338 2.00000
202 -5.8886 2.00000
203 -5.8602 2.00000
204 -5.8069 2.00000
205 -5.7571 2.00000
206 -5.7339 2.00000
207 -5.6760 2.00000
208 -5.5944 2.00000
209 -5.5656 2.00000
210 -5.4287 2.00000
211 -5.3576 2.00000
212 -5.3324 2.00000
213 -5.2717 2.00000
214 -5.2285 2.00000
215 -5.2212 2.00000
216 -5.1931 2.00000
217 -5.1630 2.00000
218 -5.1334 2.00000
219 -5.0966 2.00000
220 -5.0833 2.00000
221 -5.0365 2.00000
222 -5.0154 2.00000
223 -4.9882 2.00000
224 -4.9815 2.00000
225 -4.9123 2.00000
226 -4.9035 2.00000
227 -4.8562 2.00000
228 -4.8021 2.00000
229 -4.7667 2.00000
230 -4.7327 2.00000
231 -4.7164 2.00000
232 -4.6939 2.00000
233 -4.6060 2.00000
234 -4.5821 2.00000
235 -4.5256 2.00000
236 -4.4916 2.00000
237 -4.4772 2.00000
238 -4.4228 2.00000
239 -4.3766 2.00000
240 -4.3705 2.00000
241 -4.2581 2.00000
242 -4.2481 2.00000
243 -4.1845 2.00000
244 -4.1698 2.00000
245 -4.1168 2.00000
246 -4.0876 2.00000
247 -4.0420 2.00000
248 -3.9989 2.00000
249 -3.9556 2.00000
250 -3.9051 2.00000
251 -3.8453 2.00000
252 -3.7805 2.00000
253 -3.7123 2.00000
254 -3.5985 2.00000
255 -3.5851 2.00000
256 -3.5077 2.00000
257 -3.4634 2.00000
258 -3.4277 2.00000
259 -3.3501 2.00000
260 -3.3303 2.00000
261 -3.3214 2.00000
262 -3.1960 2.00000
263 -3.1795 2.00000
264 -3.0965 2.00000
265 -3.0697 2.00000
266 -3.0042 2.00000
267 -2.9679 2.00000
268 -2.9397 2.00000
269 -2.8742 2.00000
270 -2.8301 2.00000
271 -2.7598 2.00003
272 -2.7354 2.00006
273 -2.7082 2.00012
274 -2.6852 2.00024
275 -2.6506 2.00059
276 -2.6091 2.00164
277 -2.5946 2.00228
278 -2.5497 2.00586
279 -2.5224 2.00981
280 -2.4844 2.01855
281 -2.4634 2.02530
282 -2.4114 2.04726
283 -2.3843 2.05943
284 -2.3272 2.06980
285 -2.2953 2.05176
286 -2.2361 1.92762
287 -2.1848 1.68860
288 -2.1395 1.37591
289 -2.1019 1.06807
290 -2.0779 0.86557
291 -2.0262 0.46237
292 -1.9948 0.26519
293 -1.9400 0.03658
294 -1.8347 -0.06952
295 -1.7460 -0.03374
296 -1.6545 -0.00805
297 -1.6068 -0.00308
298 -1.5578 -0.00100
299 -1.5263 -0.00045
300 -1.5066 -0.00027
301 -1.4603 -0.00007
302 -1.4053 -0.00001
303 -1.3679 -0.00000
304 -1.3063 -0.00000
305 -1.2492 -0.00000
306 -1.1756 -0.00000
307 -1.1533 -0.00000
308 -1.0723 -0.00000
309 -0.9710 -0.00000
310 -0.9417 -0.00000
311 -0.8977 -0.00000
312 -0.8066 -0.00000
313 -0.7199 -0.00000
314 -0.6707 -0.00000
315 -0.5090 -0.00000
316 -0.4527 -0.00000
317 -0.3996 -0.00000
318 -0.3267 -0.00000
319 -0.2778 -0.00000
320 -0.2479 -0.00000
321 -0.1879 -0.00000
322 -0.1258 -0.00000
323 -0.1004 -0.00000
324 -0.0682 -0.00000
325 -0.0403 -0.00000
326 0.0402 -0.00000
327 0.0637 -0.00000
328 0.0856 -0.00000
329 0.1434 -0.00000
330 0.1866 -0.00000
331 0.2317 -0.00000
332 0.2804 -0.00000
333 0.3282 -0.00000
334 0.3583 -0.00000
335 0.3814 -0.00000
336 0.4114 -0.00000
337 0.4501 -0.00000
338 0.4745 -0.00000
339 0.5040 -0.00000
340 0.5305 -0.00000
341 0.5662 -0.00000
342 0.5878 -0.00000
343 0.6047 -0.00000
344 0.6321 -0.00000
345 0.6796 -0.00000
346 0.7018 -0.00000
347 0.7241 -0.00000
348 0.7642 -0.00000
349 0.8273 -0.00000
350 0.8480 -0.00000
351 0.8957 -0.00000
352 0.9083 -0.00000
353 0.9685 -0.00000
354 0.9947 -0.00000
355 1.0250 -0.00000
356 1.0610 -0.00000
357 1.1194 -0.00000
358 1.1398 -0.00000
359 1.1811 -0.00000
360 1.2073 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2828 2.00000
2 -24.1732 2.00000
3 -23.8693 2.00000
4 -23.7632 2.00000
5 -23.7233 2.00000
6 -23.6805 2.00000
7 -23.5719 2.00000
8 -23.4431 2.00000
9 -23.3411 2.00000
10 -23.2803 2.00000
11 -23.1813 2.00000
12 -23.1222 2.00000
13 -23.0437 2.00000
14 -22.9565 2.00000
15 -22.9340 2.00000
16 -22.8207 2.00000
17 -22.6561 2.00000
18 -22.3693 2.00000
19 -22.3616 2.00000
20 -22.3404 2.00000
21 -22.2800 2.00000
22 -22.1108 2.00000
23 -21.9238 2.00000
24 -21.8229 2.00000
25 -21.7930 2.00000
26 -21.3775 2.00000
27 -21.3372 2.00000
28 -21.3045 2.00000
29 -21.2393 2.00000
30 -21.2046 2.00000
31 -21.1855 2.00000
32 -21.1694 2.00000
33 -21.0555 2.00000
34 -20.9851 2.00000
35 -20.8915 2.00000
36 -20.7753 2.00000
37 -20.5514 2.00000
38 -17.2559 2.00000
39 -15.0224 2.00000
40 -14.4273 2.00000
41 -13.1804 2.00000
42 -13.0428 2.00000
43 -12.9337 2.00000
44 -12.8631 2.00000
45 -12.8534 2.00000
46 -12.7512 2.00000
47 -12.5909 2.00000
48 -12.4742 2.00000
49 -12.4210 2.00000
50 -12.3718 2.00000
51 -12.2306 2.00000
52 -12.1385 2.00000
53 -12.0032 2.00000
54 -11.9729 2.00000
55 -11.9390 2.00000
56 -11.8268 2.00000
57 -11.7897 2.00000
58 -11.7115 2.00000
59 -11.6476 2.00000
60 -11.5691 2.00000
61 -11.5506 2.00000
62 -11.4983 2.00000
63 -11.4358 2.00000
64 -11.3916 2.00000
65 -11.3691 2.00000
66 -11.3303 2.00000
67 -11.2595 2.00000
68 -11.2154 2.00000
69 -11.1250 2.00000
70 -11.0638 2.00000
71 -10.9751 2.00000
72 -10.8436 2.00000
73 -10.7399 2.00000
74 -10.7104 2.00000
75 -10.6290 2.00000
76 -10.6077 2.00000
77 -10.5501 2.00000
78 -10.4433 2.00000
79 -10.4140 2.00000
80 -10.3545 2.00000
81 -10.2719 2.00000
82 -10.2247 2.00000
83 -10.1831 2.00000
84 -10.1437 2.00000
85 -10.0912 2.00000
86 -10.0493 2.00000
87 -10.0127 2.00000
88 -9.9675 2.00000
89 -9.9452 2.00000
90 -9.8944 2.00000
91 -9.7930 2.00000
92 -9.7684 2.00000
93 -9.7220 2.00000
94 -9.6901 2.00000
95 -9.6670 2.00000
96 -9.6369 2.00000
97 -9.5945 2.00000
98 -9.5784 2.00000
99 -9.5515 2.00000
100 -9.5092 2.00000
101 -9.4654 2.00000
102 -9.4483 2.00000
103 -9.4165 2.00000
104 -9.3694 2.00000
105 -9.3242 2.00000
106 -9.2946 2.00000
107 -9.2726 2.00000
108 -9.2473 2.00000
109 -9.2113 2.00000
110 -9.1741 2.00000
111 -9.1245 2.00000
112 -9.0825 2.00000
113 -9.0611 2.00000
114 -9.0333 2.00000
115 -8.9704 2.00000
116 -8.9054 2.00000
117 -8.8833 2.00000
118 -8.8585 2.00000
119 -8.8248 2.00000
120 -8.7913 2.00000
121 -8.7164 2.00000
122 -8.6415 2.00000
123 -8.5661 2.00000
124 -8.5324 2.00000
125 -8.4703 2.00000
126 -8.3907 2.00000
127 -8.3169 2.00000
128 -8.2944 2.00000
129 -8.2653 2.00000
130 -8.2466 2.00000
131 -8.2100 2.00000
132 -8.1953 2.00000
133 -8.1018 2.00000
134 -8.0746 2.00000
135 -8.0353 2.00000
136 -7.9950 2.00000
137 -7.9549 2.00000
138 -7.9136 2.00000
139 -7.8810 2.00000
140 -7.8493 2.00000
141 -7.8212 2.00000
142 -7.7964 2.00000
143 -7.7547 2.00000
144 -7.7299 2.00000
145 -7.6723 2.00000
146 -7.6524 2.00000
147 -7.6015 2.00000
148 -7.5574 2.00000
149 -7.5327 2.00000
150 -7.4841 2.00000
151 -7.4427 2.00000
152 -7.4076 2.00000
153 -7.3903 2.00000
154 -7.3587 2.00000
155 -7.3169 2.00000
156 -7.2950 2.00000
157 -7.2589 2.00000
158 -7.2523 2.00000
159 -7.1973 2.00000
160 -7.1712 2.00000
161 -7.1235 2.00000
162 -7.0979 2.00000
163 -7.0793 2.00000
164 -7.0391 2.00000
165 -7.0129 2.00000
166 -6.9843 2.00000
167 -6.9567 2.00000
168 -6.9245 2.00000
169 -6.9101 2.00000
170 -6.8817 2.00000
171 -6.8445 2.00000
172 -6.8377 2.00000
173 -6.8281 2.00000
174 -6.8222 2.00000
175 -6.7919 2.00000
176 -6.7696 2.00000
177 -6.7565 2.00000
178 -6.7045 2.00000
179 -6.6708 2.00000
180 -6.6390 2.00000
181 -6.6327 2.00000
182 -6.6179 2.00000
183 -6.5736 2.00000
184 -6.5588 2.00000
185 -6.5190 2.00000
186 -6.5006 2.00000
187 -6.4796 2.00000
188 -6.4249 2.00000
189 -6.3942 2.00000
190 -6.3676 2.00000
191 -6.3285 2.00000
192 -6.3031 2.00000
193 -6.2685 2.00000
194 -6.2451 2.00000
195 -6.1692 2.00000
196 -6.0930 2.00000
197 -6.0600 2.00000
198 -6.0205 2.00000
199 -5.9952 2.00000
200 -5.9725 2.00000
201 -5.9479 2.00000
202 -5.8897 2.00000
203 -5.8594 2.00000
204 -5.8031 2.00000
205 -5.7579 2.00000
206 -5.7299 2.00000
207 -5.6907 2.00000
208 -5.6180 2.00000
209 -5.5561 2.00000
210 -5.4282 2.00000
211 -5.3648 2.00000
212 -5.3188 2.00000
213 -5.2582 2.00000
214 -5.2264 2.00000
215 -5.2138 2.00000
216 -5.1890 2.00000
217 -5.1591 2.00000
218 -5.1098 2.00000
219 -5.0819 2.00000
220 -5.0711 2.00000
221 -5.0378 2.00000
222 -5.0233 2.00000
223 -5.0012 2.00000
224 -4.9686 2.00000
225 -4.9320 2.00000
226 -4.8999 2.00000
227 -4.8267 2.00000
228 -4.8023 2.00000
229 -4.7610 2.00000
230 -4.7428 2.00000
231 -4.7128 2.00000
232 -4.6442 2.00000
233 -4.6301 2.00000
234 -4.5790 2.00000
235 -4.5548 2.00000
236 -4.5208 2.00000
237 -4.4957 2.00000
238 -4.4491 2.00000
239 -4.4200 2.00000
240 -4.3875 2.00000
241 -4.3298 2.00000
242 -4.2739 2.00000
243 -4.2256 2.00000
244 -4.1341 2.00000
245 -4.0923 2.00000
246 -4.0571 2.00000
247 -4.0094 2.00000
248 -3.9602 2.00000
249 -3.9048 2.00000
250 -3.8607 2.00000
251 -3.8456 2.00000
252 -3.7588 2.00000
253 -3.7138 2.00000
254 -3.6479 2.00000
255 -3.5459 2.00000
256 -3.5308 2.00000
257 -3.4834 2.00000
258 -3.4241 2.00000
259 -3.3790 2.00000
260 -3.3419 2.00000
261 -3.2577 2.00000
262 -3.2005 2.00000
263 -3.1594 2.00000
264 -3.1136 2.00000
265 -3.0736 2.00000
266 -3.0152 2.00000
267 -2.9915 2.00000
268 -2.9266 2.00000
269 -2.8820 2.00000
270 -2.8227 2.00000
271 -2.7750 2.00002
272 -2.7531 2.00003
273 -2.7138 2.00011
274 -2.6704 2.00035
275 -2.6499 2.00060
276 -2.6323 2.00094
277 -2.5986 2.00208
278 -2.5679 2.00405
279 -2.5302 2.00850
280 -2.4963 2.01535
281 -2.4254 2.04084
282 -2.3721 2.06417
283 -2.3433 2.07076
284 -2.3190 2.06749
285 -2.2959 2.05235
286 -2.2719 2.01938
287 -2.2310 1.90959
288 -2.1268 1.27468
289 -2.1163 1.18909
290 -2.0727 0.82213
291 -2.0115 0.36431
292 -1.9143 -0.02193
293 -1.8709 -0.06657
294 -1.8341 -0.06939
295 -1.7918 -0.05441
296 -1.6775 -0.01218
297 -1.6428 -0.00644
298 -1.6102 -0.00332
299 -1.5643 -0.00117
300 -1.5077 -0.00027
301 -1.4925 -0.00018
302 -1.4203 -0.00002
303 -1.4021 -0.00001
304 -1.3331 -0.00000
305 -1.2491 -0.00000
306 -1.1659 -0.00000
307 -1.0794 -0.00000
308 -1.0592 -0.00000
309 -0.9786 -0.00000
310 -0.9219 -0.00000
311 -0.8407 -0.00000
312 -0.7162 -0.00000
313 -0.6699 -0.00000
314 -0.6295 -0.00000
315 -0.5449 -0.00000
316 -0.4999 -0.00000
317 -0.4433 -0.00000
318 -0.3541 -0.00000
319 -0.3206 -0.00000
320 -0.2180 -0.00000
321 -0.1703 -0.00000
322 -0.1597 -0.00000
323 -0.1016 -0.00000
324 -0.0533 -0.00000
325 0.0072 -0.00000
326 0.0285 -0.00000
327 0.0452 -0.00000
328 0.0977 -0.00000
329 0.1378 -0.00000
330 0.1905 -0.00000
331 0.2107 -0.00000
332 0.2610 -0.00000
333 0.2854 -0.00000
334 0.3211 -0.00000
335 0.3688 -0.00000
336 0.3782 -0.00000
337 0.4231 -0.00000
338 0.4521 -0.00000
339 0.5108 -0.00000
340 0.5308 -0.00000
341 0.5839 -0.00000
342 0.6140 -0.00000
343 0.6327 -0.00000
344 0.6535 -0.00000
345 0.6786 -0.00000
346 0.7534 -0.00000
347 0.7647 -0.00000
348 0.7945 -0.00000
349 0.8405 -0.00000
350 0.8576 -0.00000
351 0.9060 -0.00000
352 0.9241 -0.00000
353 0.9787 -0.00000
354 1.0145 -0.00000
355 1.0313 -0.00000
356 1.0584 -0.00000
357 1.1015 -0.00000
358 1.1439 -0.00000
359 1.1637 -0.00000
360 1.1899 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.483 27.189 0.003 0.019 0.001 0.005 0.035 0.002
27.189 37.948 0.004 0.026 0.001 0.007 0.049 0.003
0.003 0.004 4.330 -0.000 -0.002 8.078 -0.000 -0.004
0.019 0.026 -0.000 4.328 0.000 -0.000 8.073 0.001
0.001 0.001 -0.002 0.000 4.325 -0.004 0.001 8.068
0.005 0.007 8.078 -0.000 -0.004 15.078 -0.000 -0.006
0.035 0.049 -0.000 8.073 0.001 -0.000 15.069 0.001
0.002 0.003 -0.004 0.001 8.068 -0.006 0.001 15.061
total augmentation occupancy for first ion, spin component: 1
7.393 -3.489 -1.387 2.115 0.278 0.533 -0.825 -0.112
-3.489 1.964 0.901 -1.614 -0.162 -0.315 0.562 0.065
-1.387 0.901 3.096 -0.745 -0.604 -0.892 0.250 0.299
2.115 -1.614 -0.745 4.152 -0.027 0.242 -1.228 0.025
0.278 -0.162 -0.604 -0.027 3.410 0.301 0.027 -0.875
0.533 -0.315 -0.892 0.242 0.301 0.282 -0.087 -0.118
-0.825 0.562 0.250 -1.228 0.027 -0.087 0.387 -0.010
-0.112 0.065 0.299 0.025 -0.875 -0.118 -0.010 0.252
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185739.32347184089.48142************ -23.57029 91.48698 -21.20885
Hartree189925.32612188766.17798************ -123.03164 55.91637 61.88472
E(xc) -2231.26072 -2228.86664 -2228.99000 -1.29916 -0.08933 -0.54459
Local ************************373711.20438 96.84314 -139.09113 -60.15379
n-local 1998.33575 1880.35377 1945.68541 40.46282 1.60935 1.16970
augment -162.57124 -149.90744 -172.94344 -5.66220 -0.31567 1.14124
Kinetic 7518.64968 7422.73942 7409.54328 20.06770 -1.51985 33.44814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 15.5870602 -9.1810193 -4.7728247 3.8103736 7.9967252 15.7365619
in kB 3.1818580 -1.8741635 -0.9742986 0.7778290 1.6324081 3.2123765
external PRESSURE = 0.1111320 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.484E+01 -.486E+02 0.189E+03 -.440E+01 0.464E+02 -.194E+03 -.116E+01 0.258E+01 0.506E+01 -.308E-03 0.743E-03 -.193E-02
-.702E+01 0.226E+02 0.175E+03 0.678E+01 -.208E+02 -.182E+03 0.196E+00 -.332E+01 0.837E+01 0.581E-04 0.250E-02 0.150E-02
0.596E+00 -.392E+01 0.410E+03 -.454E+00 0.391E+01 -.411E+03 -.910E-01 0.147E-01 0.153E+01 -.310E-06 0.346E-03 -.170E-02
0.269E+01 -.135E+01 0.413E+03 -.283E+01 0.159E+01 -.414E+03 0.833E-01 -.930E-01 0.125E+01 -.162E-03 0.977E-03 -.183E-02
0.148E+01 0.221E+01 0.299E+03 -.125E+01 -.211E+01 -.298E+03 0.408E-03 -.524E+00 -.895E+00 -.345E-03 0.131E-02 -.148E-02
0.634E+00 -.544E+01 0.162E+03 -.129E+01 0.590E+01 -.170E+03 -.446E-01 -.126E+01 0.603E+01 -.503E-03 0.168E-04 0.375E-03
0.130E+01 -.222E+01 0.519E+03 -.128E+01 0.227E+01 -.522E+03 0.166E-01 -.738E-01 0.255E+01 -.115E-03 0.705E-03 -.134E-02
-.430E+01 -.528E+02 0.191E+03 0.456E+01 0.525E+02 -.198E+03 -.524E+00 -.565E+00 0.738E+01 0.115E-03 -.265E-03 -.203E-02
-.792E+01 -.284E+01 0.426E+03 0.783E+01 0.280E+01 -.428E+03 0.150E+00 0.130E+00 0.150E+01 -.523E-05 -.141E-02 -.167E-02
0.230E+01 -.582E+01 0.416E+03 -.219E+01 0.564E+01 -.418E+03 -.147E+00 0.226E+00 0.111E+01 -.180E-03 -.120E-02 -.157E-02
-.394E+01 -.109E+02 0.290E+03 0.332E+01 0.105E+02 -.289E+03 0.720E+00 0.126E+00 0.232E-01 -.188E-03 -.451E-03 -.159E-02
0.809E+01 -.501E+01 0.168E+03 -.790E+01 0.398E+01 -.176E+03 -.477E+00 0.116E+01 0.721E+01 -.189E-03 -.942E-03 -.217E-02
-.198E+01 -.307E+01 0.525E+03 0.222E+01 0.280E+01 -.527E+03 -.171E+00 0.136E+00 0.224E+01 -.486E-04 -.117E-02 -.908E-03
-.422E+02 0.226E+02 0.236E+03 0.431E+02 -.237E+02 -.244E+03 -.212E+01 0.110E+01 0.708E+01 0.114E-02 -.165E-02 -.256E-02
-.113E+01 0.726E+01 0.428E+03 0.998E+00 -.715E+01 -.428E+03 -.265E-01 -.404E+00 0.767E+00 -.109E-03 -.411E-03 -.201E-02
-.628E+01 0.280E+01 0.418E+03 0.643E+01 -.289E+01 -.419E+03 -.143E+00 0.167E-01 0.138E+01 -.884E-04 -.689E-03 -.173E-02
-.203E+02 0.282E+01 0.303E+03 0.197E+02 -.305E+01 -.302E+03 0.693E+00 0.333E+00 -.435E-01 -.105E-03 -.132E-02 -.199E-02
-.388E+02 0.105E+01 0.212E+03 0.384E+02 -.332E+01 -.217E+03 0.245E+00 0.242E+01 0.469E+01 -.487E-03 0.814E-03 -.161E-02
-.338E+01 0.337E+01 0.527E+03 0.318E+01 -.369E+01 -.530E+03 0.142E+00 0.349E+00 0.242E+01 -.949E-04 -.554E-03 -.488E-03
0.628E+01 0.456E+02 0.200E+03 -.580E+01 -.447E+02 -.208E+03 -.649E+00 0.766E+00 0.103E+02 0.459E-03 -.108E-03 -.252E-02
0.216E+01 0.259E+01 0.414E+03 -.222E+01 -.265E+01 -.415E+03 -.908E-01 -.162E+00 0.137E+01 0.951E-04 0.135E-02 -.206E-02
-.230E+01 0.725E+01 0.414E+03 0.229E+01 -.697E+01 -.415E+03 0.130E+00 -.148E+00 0.948E+00 -.155E-03 0.115E-02 -.218E-02
-.420E+01 0.169E+02 0.313E+03 0.392E+01 -.170E+02 -.312E+03 0.452E+00 -.201E+00 -.185E+01 0.982E-04 0.504E-03 -.249E-02
0.115E+00 0.362E+01 0.521E+03 -.133E+00 -.334E+01 -.524E+03 0.557E-01 -.366E+00 0.252E+01 -.784E-04 0.119E-02 -.869E-03
-.380E+01 -.317E+01 0.413E+03 0.392E+01 0.292E+01 -.414E+03 -.159E-01 0.249E+00 0.134E+01 0.348E-04 0.131E-02 -.207E-02
-.615E+01 -.367E+01 0.293E+03 0.570E+01 0.342E+01 -.293E+03 0.256E+00 0.807E+00 0.144E+00 -.168E-03 0.135E-02 -.242E-02
0.173E+01 -.867E-01 0.407E+03 -.163E+01 -.321E-01 -.408E+03 -.172E+00 0.820E-01 0.998E+00 0.144E-03 0.130E-02 -.204E-02
-.974E+01 -.207E+02 0.178E+03 0.996E+01 0.187E+02 -.184E+03 -.127E+01 0.265E+01 0.496E+01 0.586E-03 0.677E-03 -.161E-02
-.118E+01 -.123E+01 0.518E+03 0.139E+01 0.818E+00 -.520E+03 -.182E+00 0.356E+00 0.227E+01 0.868E-05 0.124E-02 -.120E-02
0.357E+02 -.305E+02 0.177E+03 -.328E+02 0.305E+02 -.186E+03 -.350E+01 0.497E+00 0.760E+01 -.114E-02 0.293E-03 -.262E-02
-.101E+00 -.195E+01 0.521E+03 0.471E-01 0.201E+01 -.523E+03 0.185E-01 -.618E-01 0.270E+01 -.466E-04 0.116E-02 -.132E-02
0.469E+01 -.101E+02 0.424E+03 -.462E+01 0.997E+01 -.425E+03 -.702E-01 0.277E-01 0.135E+01 0.527E-04 -.834E-03 -.168E-02
0.108E+02 -.123E+02 0.295E+03 -.103E+02 0.125E+02 -.296E+03 -.531E+00 -.122E+00 0.776E+00 -.163E-03 0.135E-03 -.170E-02
-.478E+01 -.107E+02 0.417E+03 0.479E+01 0.105E+02 -.418E+03 -.995E-01 0.210E+00 0.934E+00 0.197E-03 -.322E-03 -.177E-02
-.104E+02 -.936E+01 0.298E+03 0.934E+01 0.900E+01 -.297E+03 0.103E+01 0.482E+00 -.879E+00 0.218E-03 0.499E-03 -.224E-02
-.118E+02 -.286E+02 0.214E+03 0.110E+02 0.272E+02 -.220E+03 0.640E+00 0.322E+00 0.544E+01 -.463E-03 0.261E-03 -.280E-02
-.329E+00 -.677E+01 0.526E+03 0.409E+00 0.631E+01 -.529E+03 -.582E-01 0.449E+00 0.259E+01 0.112E-03 -.460E-03 -.125E-02
0.901E+01 0.132E+02 0.227E+03 -.108E+02 -.116E+02 -.232E+03 0.176E+01 -.199E+01 0.612E+01 0.111E-03 -.616E-03 -.211E-02
0.321E+01 -.457E+01 0.525E+03 -.313E+01 0.453E+01 -.527E+03 -.127E+00 0.102E+00 0.255E+01 -.891E-04 -.822E-03 -.113E-02
0.533E+01 0.381E+01 0.418E+03 -.542E+01 -.376E+01 -.420E+03 -.645E-03 -.147E+00 0.132E+01 -.188E-03 -.118E-02 -.181E-02
0.156E+02 0.265E+01 0.307E+03 -.141E+02 -.183E+01 -.307E+03 -.155E+01 -.564E+00 -.709E+00 -.185E-03 -.113E-02 -.214E-02
0.398E+01 0.107E+01 0.433E+03 -.392E+01 -.603E+00 -.434E+03 -.352E-01 -.366E+00 0.111E+01 0.187E-03 -.138E-02 -.173E-02
0.539E+01 -.668E+01 0.327E+03 -.542E+01 0.666E+01 -.325E+03 0.314E+00 -.500E+00 -.194E+01 -.288E-04 -.115E-02 -.201E-02
0.129E+02 0.124E+02 0.202E+03 -.142E+02 -.953E+01 -.208E+03 0.288E+00 -.535E+01 0.334E+01 0.531E-03 -.449E-03 -.395E-02
0.369E+01 0.149E+01 0.529E+03 -.364E+01 -.149E+01 -.531E+03 -.253E-01 -.713E-01 0.234E+01 0.142E-04 -.130E-02 -.684E-03
0.129E+02 0.168E+02 0.203E+03 -.124E+02 -.138E+02 -.209E+03 -.562E+00 -.467E+01 0.574E+01 -.570E-03 -.479E-03 -.320E-02
-.172E+00 0.203E+01 0.523E+03 0.229E+00 -.203E+01 -.525E+03 -.101E+00 0.117E+00 0.264E+01 -.558E-04 -.922E-03 -.639E-03
-.221E+01 0.629E+01 0.412E+03 0.226E+01 -.642E+01 -.414E+03 -.358E-01 0.202E+00 0.151E+01 -.167E-03 0.720E-03 -.215E-02
-.605E+01 0.471E+01 0.298E+03 0.623E+01 -.464E+01 -.298E+03 -.325E+00 0.354E+00 0.362E+00 -.260E-03 0.139E-03 -.237E-02
0.570E+01 0.734E+01 0.417E+03 -.576E+01 -.724E+01 -.418E+03 0.316E-02 -.854E-01 0.126E+01 0.288E-03 0.246E-03 -.226E-02
0.824E+01 0.478E+01 0.300E+03 -.851E+01 -.490E+01 -.300E+03 0.427E+00 -.151E+00 -.322E+00 0.337E-04 -.507E-03 -.283E-02
-.529E+01 -.448E+01 0.172E+03 0.458E+01 0.367E+01 -.177E+03 0.471E+00 0.138E+01 0.442E+01 0.371E-03 0.165E-03 -.160E-02
0.980E+00 0.418E+01 0.520E+03 -.984E+00 -.428E+01 -.523E+03 0.496E-01 -.490E-02 0.255E+01 0.835E-04 0.425E-03 -.758E-03
0.339E+01 0.325E+02 0.167E+03 -.149E+01 -.314E+02 -.175E+03 -.116E+01 -.115E+01 0.812E+01 0.205E-04 0.951E-03 -.231E-02
-.203E+01 0.418E+01 0.520E+03 0.208E+01 -.427E+01 -.523E+03 -.106E+00 0.129E+00 0.261E+01 -.112E-03 0.760E-03 -.817E-03
-.315E+01 0.776E+01 0.287E+03 0.249E+01 -.813E+01 -.286E+03 0.683E+00 0.170E+00 -.559E+00 0.154E-04 0.968E-03 -.245E-02
0.155E+01 0.147E+01 0.518E+03 -.171E+01 -.120E+01 -.521E+03 0.118E+00 -.232E+00 0.247E+01 0.131E-03 0.119E-02 -.107E-02
0.936E+01 -.240E+01 0.293E+03 -.809E+01 0.316E+01 -.293E+03 -.126E+01 -.282E+00 -.138E+00 0.317E-03 0.921E-03 -.148E-02
-.165E+01 -.513E+01 0.520E+03 0.160E+01 0.504E+01 -.522E+03 -.289E-01 0.154E+00 0.255E+01 0.659E-04 0.115E-03 -.125E-02
-.819E+01 -.214E+02 0.314E+03 0.832E+01 0.215E+02 -.314E+03 -.555E+00 0.763E+00 -.635E+00 0.649E-04 -.775E-03 -.202E-02
-.208E+01 -.113E+01 0.531E+03 0.205E+01 0.150E+01 -.534E+03 -.711E-02 -.340E+00 0.288E+01 0.137E-03 -.128E-02 -.770E-03
0.821E+01 0.155E+02 0.330E+03 -.639E+01 -.152E+02 -.330E+03 -.162E+01 -.464E+00 0.336E+00 0.219E-03 -.105E-02 -.264E-02
0.227E+01 0.548E+01 0.527E+03 -.224E+01 -.499E+01 -.529E+03 -.378E-01 -.402E+00 0.220E+01 0.749E-04 -.280E-03 -.607E-03
0.131E+02 0.111E+02 0.295E+03 -.117E+02 -.105E+02 -.295E+03 -.132E+01 -.641E+00 -.892E-01 0.252E-03 0.583E-03 -.263E-02
-.256E+02 0.521E+02 -.396E+03 0.281E+02 -.715E+02 0.408E+03 -.191E+01 0.192E+02 -.119E+02 0.982E-03 -.127E-03 -.100E-02
0.426E+02 -.333E+02 -.412E+03 -.654E+02 0.395E+02 0.399E+03 0.232E+02 -.680E+01 0.134E+02 -.529E-03 -.986E-03 -.619E-02
-.600E+02 0.406E+02 -.343E+03 0.675E+02 -.489E+02 0.350E+03 -.751E+01 0.808E+01 -.759E+01 0.726E-03 0.128E-02 -.209E-02
0.462E+02 0.617E+02 -.225E+03 -.541E+02 -.599E+02 0.215E+03 0.794E+01 -.134E+01 0.938E+01 -.138E-02 -.147E-02 -.712E-03
-.404E+01 0.846E+01 -.431E+03 0.881E+01 -.560E-01 0.449E+03 -.561E+01 -.849E+01 -.173E+02 0.204E-02 -.109E-04 -.974E-03
-.389E+02 0.451E+02 -.404E+03 0.453E+02 -.641E+02 0.392E+03 -.641E+01 0.199E+02 0.125E+02 -.813E-03 -.157E-02 -.657E-02
0.235E+02 0.114E+01 -.390E+03 -.333E+02 -.525E+00 0.400E+03 0.991E+01 -.404E+00 -.108E+02 0.315E-04 0.121E-02 -.312E-02
-.392E+02 -.736E+02 -.286E+03 0.573E+02 0.892E+02 0.292E+03 -.183E+02 -.150E+02 -.643E+01 -.188E-02 -.614E-03 -.162E-02
-.262E+02 0.656E+02 -.115E+03 0.265E+02 -.846E+02 0.109E+03 0.333E+00 0.194E+02 0.625E+01 0.510E-03 -.243E-02 0.341E-02
-.101E+02 -.885E+02 -.367E+03 0.785E+00 0.960E+02 0.374E+03 0.979E+01 -.777E+01 -.718E+01 -.545E-03 -.389E-02 -.216E-02
-.230E+02 -.653E+02 -.349E+03 0.331E+02 0.765E+02 0.333E+03 -.105E+02 -.108E+02 0.175E+02 -.967E-03 -.127E-02 -.362E-02
0.750E+01 0.302E+02 -.228E+03 -.356E+01 -.336E+02 0.228E+03 -.426E+01 0.310E+01 0.377E+00 0.762E-03 0.278E-02 0.434E-03
0.378E+02 -.477E+02 -.203E+03 -.429E+02 0.480E+02 0.205E+03 0.495E+01 0.324E+00 -.165E+01 -.107E-02 -.144E-02 0.122E-02
-.297E+02 -.539E+02 -.304E+03 0.330E+02 0.565E+02 0.311E+03 -.219E+01 -.255E+01 -.625E+01 0.112E-02 -.138E-02 -.103E-02
-.446E+02 -.101E+03 -.407E+03 0.593E+02 0.112E+03 0.397E+03 -.149E+02 -.109E+02 0.110E+02 0.290E-03 -.103E-03 -.475E-02
-.344E+02 0.717E+02 -.142E+03 0.392E+02 -.928E+02 0.142E+03 -.432E+01 0.199E+02 0.532E+00 -.106E-02 0.845E-03 0.115E-03
0.518E+02 0.109E+02 -.427E+03 -.637E+02 -.451E+01 0.417E+03 0.114E+02 -.708E+01 0.110E+02 0.357E-04 0.764E-03 -.549E-02
-.143E+02 -.432E+02 -.285E+03 0.308E+02 0.518E+02 0.276E+03 -.168E+02 -.878E+01 0.818E+01 0.167E-02 0.264E-02 -.164E-02
-.672E+02 0.930E+02 -.318E+03 0.716E+02 -.108E+03 0.313E+03 -.427E+01 0.153E+02 0.513E+01 0.164E-02 0.163E-02 -.238E-02
0.522E+02 -.339E+01 -.166E+03 -.705E+02 0.981E+01 0.160E+03 0.176E+02 -.633E+01 0.582E+01 0.530E-03 -.283E-02 -.198E-02
-.535E+02 0.575E+02 -.245E+03 0.662E+02 -.655E+02 0.249E+03 -.132E+02 0.817E+01 -.385E+01 -.314E-03 0.425E-02 -.254E-02
0.652E+02 0.678E+02 -.752E+02 -.700E+02 -.763E+02 0.701E+02 0.541E+01 0.858E+01 0.526E+01 -.216E-03 -.380E-02 -.985E-03
-.237E+02 -.296E+02 -.141E+03 0.213E+02 0.177E+02 0.142E+03 0.285E+01 0.121E+02 -.116E+01 0.584E-03 -.669E-03 0.116E-02
-.170E+03 -.282E+02 -.267E+03 0.191E+03 0.394E+02 0.270E+03 -.197E+02 -.121E+02 -.377E+01 0.290E-02 -.694E-02 -.101E-01
-.754E+01 0.759E+02 -.358E+03 0.579E+01 -.913E+02 0.340E+03 0.222E+01 0.154E+02 0.187E+02 0.394E-03 0.181E-03 -.540E-02
0.918E+02 0.240E+01 -.380E+03 -.113E+03 0.344E+01 0.395E+03 0.218E+02 -.530E+01 -.158E+02 0.238E-03 0.191E-02 -.737E-03
0.700E+02 0.998E+02 -.223E+03 -.715E+02 -.120E+03 0.222E+03 0.117E+01 0.201E+02 0.125E+01 0.190E-03 0.493E-03 0.432E-03
0.663E+02 -.120E+03 -.158E+03 -.801E+02 0.132E+03 0.158E+03 0.134E+02 -.109E+02 -.101E+01 0.206E-03 -.255E-02 0.214E-02
-.216E+02 -.251E+02 -.285E+03 0.302E+02 0.381E+02 0.277E+03 -.855E+01 -.124E+02 0.813E+01 -.946E-03 -.337E-02 -.824E-03
0.129E+02 0.191E+02 -.440E+03 -.139E+02 -.326E+02 0.452E+03 0.182E+01 0.137E+02 -.128E+02 0.211E-02 -.276E-02 -.191E-02
0.160E+02 -.584E+01 -.360E+03 -.329E+02 0.106E+02 0.348E+03 0.175E+02 -.488E+01 0.132E+02 -.373E-02 0.160E-02 -.446E-02
0.293E+02 -.494E+02 -.382E+03 -.198E+02 0.577E+02 0.379E+03 -.104E+02 -.847E+01 0.353E+01 -.276E-02 0.666E-03 -.256E-02
-.351E+01 -.276E+02 -.189E+03 0.639E+01 0.346E+02 0.189E+03 -.345E+01 -.678E+01 -.657E+00 0.468E-04 -.540E-02 -.271E-02
0.821E+02 0.650E+02 -.358E+03 -.945E+02 -.594E+02 0.353E+03 0.116E+02 -.600E+01 0.526E+01 0.633E-03 -.155E-02 -.274E-02
0.985E+00 -.445E+02 -.385E+03 0.634E+01 0.570E+02 0.392E+03 -.723E+01 -.128E+02 -.671E+01 -.222E-02 0.984E-03 -.270E-02
-.919E+01 -.294E+02 -.941E+02 0.187E+02 0.383E+02 0.898E+02 -.995E+01 -.876E+01 0.299E+01 0.589E-03 0.802E-03 0.198E-02
-.725E+02 0.178E+03 -.684E+03 0.787E+02 -.204E+03 0.679E+03 -.713E+01 0.267E+02 0.478E+01 -.357E-03 -.152E-02 0.178E-02
-.217E+01 0.177E+02 -.356E+03 -.257E+00 -.148E+02 0.354E+03 0.317E+01 -.287E+01 0.198E+01 0.176E-03 0.497E-03 -.945E-03
-.160E+02 -.156E+02 -.374E+03 0.148E+02 0.113E+02 0.369E+03 0.130E+01 0.432E+01 0.554E+01 -.304E-03 -.300E-03 -.483E-03
0.237E+01 -.123E+02 -.393E+03 0.291E+00 0.997E+01 0.388E+03 -.287E+01 0.233E+01 0.440E+01 -.112E-03 -.575E-03 -.344E-03
-.123E+02 0.160E+02 -.375E+03 0.134E+02 -.143E+02 0.371E+03 -.111E+01 -.160E+01 0.337E+01 0.113E-02 0.145E-03 -.731E-03
0.112E+02 -.355E+02 -.373E+03 -.640E+01 0.343E+02 0.369E+03 -.452E+01 0.124E+01 0.457E+01 0.107E-03 -.108E-02 0.983E-04
0.109E+02 -.146E+01 -.388E+03 -.122E+02 0.369E+01 0.386E+03 0.169E+01 -.207E+01 0.167E+01 0.802E-03 0.638E-03 0.445E-04
0.132E+02 0.231E+02 -.324E+03 -.976E+01 -.208E+02 0.320E+03 -.376E+01 -.139E+01 0.427E+01 -.117E-03 0.406E-03 -.107E-02
-.470E+01 -.204E+01 -.415E+03 0.385E+01 0.490E+00 0.410E+03 0.130E+01 0.102E+01 0.439E+01 0.138E-03 0.948E-03 -.763E-03
-.699E+01 0.160E+02 -.369E+03 0.486E+01 -.185E+02 0.367E+03 0.292E+01 0.311E+01 0.194E+01 0.374E-05 0.807E-03 -.146E-02
-.116E+02 0.223E+02 -.317E+03 0.181E+02 -.253E+02 0.307E+03 -.661E+01 0.321E+01 0.103E+02 0.117E-03 -.100E-02 -.173E-02
-.175E+02 -.852E+02 -.279E+03 0.204E+02 0.789E+02 0.279E+03 -.342E+01 0.688E+01 0.125E+01 -.230E-03 0.464E-03 -.214E-03
-.324E+02 0.452E+01 -.330E+03 0.320E+02 -.268E+01 0.328E+03 0.940E+00 -.146E+01 0.876E+00 0.476E-03 -.391E-03 0.424E-03
-.110E+02 0.165E+02 -.355E+03 0.744E+01 -.225E+02 0.350E+03 0.361E+01 0.552E+01 0.542E+01 0.484E-03 -.497E-03 -.162E-03
0.342E+02 0.183E+02 -.201E+03 -.329E+02 -.146E+02 0.207E+03 -.106E+01 -.308E+01 -.390E+01 0.163E-03 0.167E-03 0.323E-03
0.321E+02 -.371E+02 -.415E+03 -.323E+02 0.371E+02 0.414E+03 0.653E+00 -.132E+00 0.674E+00 0.289E-03 -.615E-03 0.259E-03
0.193E+02 -.140E+02 -.290E+03 -.194E+02 0.146E+02 0.288E+03 0.144E+00 -.760E+00 0.253E+01 -.288E-03 -.589E-03 -.423E-03
-.310E+01 -.341E+01 -.374E+03 0.436E+01 0.754E+01 0.368E+03 -.138E+01 -.406E+01 0.600E+01 -.997E-03 -.198E-03 -.985E-03
-.198E+02 0.540E+01 -.399E+03 0.176E+02 -.863E+01 0.397E+03 0.280E+01 0.350E+01 0.266E+01 -.656E-03 0.378E-03 -.933E-03
0.193E+02 0.178E+02 -.320E+03 -.183E+02 -.154E+02 0.318E+03 -.112E+01 -.195E+01 0.251E+01 -.133E-02 -.604E-03 -.164E-02
0.556E+01 0.684E+01 -.434E+03 -.721E+01 -.477E+01 0.432E+03 0.191E+01 -.295E+01 0.210E+01 0.298E-03 0.326E-03 -.838E-03
-.149E+02 -.114E+01 -.366E+03 0.126E+02 -.116E+01 0.361E+03 0.300E+01 0.336E+01 0.513E+01 0.175E-02 0.204E-03 -.167E-02
0.164E+02 0.979E+01 -.428E+03 -.139E+02 -.118E+02 0.422E+03 -.316E+01 0.211E+01 0.541E+01 -.341E-03 -.182E-03 -.478E-03
0.556E+00 0.154E+02 -.374E+03 0.693E+00 -.101E+02 0.368E+03 -.131E+01 -.599E+01 0.542E+01 0.103E-03 -.490E-03 -.298E-03
0.525E+01 -.201E+02 -.340E+03 -.781E+01 0.212E+02 0.339E+03 0.244E+01 -.362E+00 0.737E+00 0.106E-02 0.843E-03 -.711E-03
-.447E+01 -.497E+00 -.261E+03 0.448E+01 0.489E+00 0.261E+03 -.126E-01 0.710E-02 -.110E+00 -.299E-03 -.852E-04 -.205E-03
0.126E+03 -.276E+02 -.567E+03 -.127E+03 0.271E+02 0.567E+03 0.477E+00 -.157E-02 0.110E+01 0.736E-03 -.885E-04 0.316E-02
0.244E+02 -.597E+02 -.543E+03 -.244E+02 0.618E+02 0.549E+03 0.165E+01 -.247E+01 -.508E+01 -.239E-02 0.317E-02 0.841E-02
-.981E+02 0.665E+01 -.630E+03 0.968E+02 -.538E+01 0.631E+03 -.458E+01 0.175E+01 0.850E+00 -.437E-02 0.142E-02 0.296E-02
0.436E+02 -.299E+02 -.665E+02 -.482E+02 0.329E+02 0.666E+02 0.460E+01 -.301E+01 -.131E+00 -.438E-04 -.552E-04 -.947E-04
0.990E+01 0.504E+02 -.768E+02 -.110E+02 -.555E+02 0.785E+02 0.111E+01 0.512E+01 -.169E+01 -.478E-04 0.285E-04 -.342E-04
-.212E+02 0.118E+01 -.298E+02 0.232E+02 -.132E+01 0.246E+02 -.197E+01 0.139E+00 0.511E+01 -.170E-03 -.291E-04 -.983E-04
0.466E+02 0.509E+02 -.152E+03 -.491E+02 -.558E+02 0.153E+03 0.252E+01 0.473E+01 -.127E+01 0.331E-03 0.295E-03 0.491E-03
0.543E+02 -.380E+02 -.119E+03 -.575E+02 0.408E+02 0.117E+03 0.380E+01 -.295E+01 0.223E+01 0.409E-03 -.349E-03 0.530E-03
0.171E+02 -.364E+02 -.183E+03 -.164E+02 0.389E+02 0.188E+03 -.412E+00 -.253E+01 -.470E+01 0.428E-03 -.357E-03 0.229E-03
-.861E+01 -.741E+02 -.116E+03 0.957E+01 0.792E+02 0.115E+03 -.541E+00 -.487E+01 0.155E+01 -.378E-03 0.284E-03 0.103E-02
0.271E+02 0.120E+02 -.118E+03 -.270E+02 -.124E+02 0.120E+03 -.449E+00 0.406E+00 -.226E+01 -.471E-03 0.149E-03 0.366E-03
-.369E+02 -.222E+02 -.880E+02 0.407E+02 0.245E+02 0.914E+02 -.375E+01 -.225E+01 -.336E+01 -.487E-04 -.306E-04 0.354E-04
-.200E+02 -.529E+02 -.165E+03 0.209E+02 0.558E+02 0.167E+03 -.224E+00 -.432E+01 -.232E+01 -.765E-03 -.301E-03 0.236E-03
0.192E+02 0.432E+02 -.173E+03 -.209E+02 -.454E+02 0.176E+03 0.302E+01 0.279E+01 -.253E+01 -.300E-03 0.559E-03 0.223E-03
-.688E+02 0.333E+02 -.134E+03 0.780E+02 -.384E+02 0.131E+03 -.593E+01 0.374E+01 0.212E+01 -.556E-03 0.174E-03 0.787E-03
-----------------------------------------------------------------------------------------------
0.302E+02 -.335E+02 -.273E+03 -.256E-12 -.249E-12 0.418E-11 -.303E+02 0.336E+02 0.273E+03 -.631E-02 -.186E-01 -.178E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.725455 0.365111 -0.368203
-2.39143 18.28492 10.79530 -0.045152 -1.548028 0.738073
8.90215 15.88120 8.06106 0.052214 0.013381 0.040108
0.13751 17.08306 8.06106 -0.054666 0.144543 -0.051999
-0.53805 18.88584 9.42818 0.231027 -0.419657 -0.045222
-1.04031 14.67935 10.79530 -0.698939 -0.803924 -1.125463
-1.71587 16.48213 6.69394 0.030386 -0.021812 -0.100024
7.72433 13.47749 10.79530 -0.265596 -0.918414 0.858712
6.54652 11.07378 8.06106 0.056178 0.089583 0.031029
10.25328 12.27563 8.06106 -0.036563 0.048046 -0.114683
9.57771 14.07842 9.42818 0.094628 -0.244725 0.427239
9.07546 9.87192 10.79530 -0.289305 0.123195 -0.137603
8.39990 11.67470 6.69394 0.071319 -0.142010 -0.033555
5.36870 8.67006 10.79530 -1.172066 -0.065900 -1.099134
4.19088 6.26635 8.06106 -0.158006 -0.296170 -0.183582
7.89764 7.46821 8.06106 0.002493 -0.076999 0.033895
7.22208 9.27099 9.42818 0.086842 0.104508 0.351360
6.71982 5.06449 10.79530 -0.169515 0.156228 -0.399477
6.04426 6.86728 6.69394 -0.061349 0.028930 0.017598
3.01306 3.86264 10.79530 -0.165535 1.654710 2.599620
1.83524 1.45892 8.06106 -0.144697 -0.216918 0.069701
5.54200 2.66078 8.06106 0.121301 0.127571 -0.028753
4.86644 4.46357 9.42818 0.172405 -0.215485 -0.338801
3.68862 2.05985 6.69394 0.038992 -0.083645 -0.024828
3.84427 18.28492 8.06106 0.107255 0.001779 -0.012361
6.21756 0.85800 9.42818 -0.188035 0.555420 0.211532
10.59988 0.25707 8.06106 -0.067503 -0.035645 -0.135037
6.37321 17.08306 10.79530 -1.046572 0.638626 -0.758939
5.69765 18.88584 6.69394 0.027321 -0.050274 -0.023667
2.66645 15.88120 10.79530 -0.580110 0.459735 -0.613094
1.99089 17.68399 6.69394 -0.034067 0.002577 -0.110971
1.48863 13.47749 8.06106 0.003922 -0.124245 0.012891
0.81307 15.28027 9.42818 -0.005332 0.107854 0.309062
5.19539 14.67935 8.06106 -0.081790 -0.062034 -0.064350
4.51983 16.48213 9.42818 -0.005286 0.120222 -0.092916
4.01758 12.27563 10.79530 -0.165964 -1.145583 -0.097821
3.34201 14.07842 6.69394 0.023574 -0.002602 -0.097418
0.31082 11.07378 10.79530 0.015996 -0.361757 0.951706
-0.36475 12.87656 6.69394 -0.050958 0.062140 -0.080886
-0.86700 8.67006 8.06106 -0.092295 -0.092070 -0.010960
-1.54256 10.47285 9.42818 -0.022832 0.259036 0.030818
2.83976 9.87192 8.06106 0.029841 0.095838 0.030919
2.16420 11.67470 9.42818 0.291664 -0.519079 -0.406804
1.66194 7.46821 10.79530 -0.936723 -2.464985 -3.164698
0.98638 9.27099 6.69394 0.028401 -0.074679 -0.016803
10.42658 6.26635 10.79530 -0.043480 -1.653946 0.156134
9.75102 8.06914 6.69394 -0.043269 0.114917 -0.127287
9.24876 3.86264 8.06106 0.009127 0.075709 0.017949
8.57320 5.66542 9.42818 -0.144415 0.427930 0.535351
0.48412 5.06449 8.06106 -0.062982 0.011792 -0.081971
-0.19144 6.86728 9.42818 0.162139 -0.273301 0.412134
11.77770 2.66078 10.79530 -0.242188 0.562734 -1.023295
11.10214 4.46357 6.69394 0.046765 -0.103855 -0.093761
8.07094 1.45892 10.79530 0.746567 -0.109317 0.357029
7.39538 3.26171 6.69394 -0.055334 0.035502 -0.115357
9.92432 2.05985 9.42818 0.031514 -0.199944 0.334565
-0.01814 0.85800 6.69394 -0.037073 0.043562 -0.107271
8.22659 17.68399 9.42818 0.007172 0.477647 0.168403
7.04877 15.28027 6.69394 -0.080335 0.059961 -0.062928
5.87095 12.87656 9.42818 -0.419950 0.826502 -0.002069
4.69314 10.47285 6.69394 -0.039123 0.034966 -0.152096
3.51532 8.06914 9.42818 0.205069 -0.196086 -0.486320
2.33750 5.66542 6.69394 -0.007153 0.087793 -0.021354
1.15968 3.26171 9.42818 0.058700 -0.032326 0.308522
6.47536 16.46937 12.37004 0.545910 -0.208312 0.024521
7.50089 18.99390 12.52321 0.340145 -0.648119 1.128923
8.72941 2.05892 12.27477 -0.053690 -0.212703 -0.507025
10.04894 4.70434 12.10921 -0.032031 0.488629 -0.780590
11.56249 2.42060 12.44269 -0.835592 -0.084703 0.398530
8.13542 6.71810 12.60522 0.065803 0.920561 1.274668
9.24320 9.38150 12.47206 0.094380 0.209192 -0.404686
10.74712 7.10452 12.21025 -0.117830 0.555621 -0.176178
7.46420 11.95860 11.77630 0.573429 0.346892 -0.392288
8.25131 14.21537 12.32476 0.426836 -0.204357 -0.335008
10.01056 11.96097 12.41607 -0.349306 0.379801 0.694908
9.39209 17.04217 11.97987 -0.306789 -0.239276 -0.206955
3.11168 13.17028 11.91533 -0.138266 0.714293 0.017568
3.66583 15.77498 12.11720 1.120986 0.066069 0.489667
5.58208 13.60675 12.48095 -0.247597 -0.046529 0.869076
2.01073 18.26291 11.72226 0.478743 -1.221352 0.307828
6.39351 1.40114 12.50740 -0.480620 -0.713606 0.809708
4.92122 18.35777 12.18044 -0.382780 -0.237727 -0.371042
4.21243 3.70102 12.23587 0.191725 -0.205272 -0.135526
5.76059 6.04927 11.93819 -0.669899 0.087183 -0.444059
7.01646 3.99394 12.05527 -0.431444 0.153908 -0.334666
3.91750 8.73911 11.85859 0.590808 0.065967 0.169543
4.65824 11.09833 11.88135 0.527366 0.305065 -0.013622
6.21776 8.83478 12.30875 1.425128 -0.893727 -0.697366
-0.01159 5.18172 12.46275 0.476832 -0.059055 1.127688
1.21277 7.62304 12.41140 0.326323 0.534974 -0.009675
-0.51277 10.11703 12.03262 -0.322658 -0.017143 0.179152
0.28420 12.46232 11.81993 -0.391363 0.872122 -0.441134
1.77403 10.55118 12.25240 0.023820 0.665970 0.005331
-1.43066 14.80003 12.47434 0.875317 0.322997 0.082611
-0.60151 17.40091 12.36140 0.620903 -0.111466 0.360207
1.37142 15.18632 12.34405 -0.866959 -0.130097 0.176297
0.75634 0.37489 11.85986 -0.575497 0.206834 -0.794555
2.03579 3.04533 12.31898 -0.786495 -0.414451 0.083940
3.55445 0.77157 12.30433 0.092853 -0.186451 -0.192552
2.61526 5.48011 11.74376 -0.424604 0.210293 -1.318455
4.80132 8.41080 14.40598 -0.968629 0.312726 0.197820
9.82341 3.23177 13.06422 0.749750 0.025547 -0.538245
9.42021 7.71752 13.22623 0.114594 0.016253 0.012540
8.57344 12.55554 13.19658 -0.206891 -0.023405 -0.501019
7.92213 17.38368 13.11392 0.041532 0.032757 -0.288714
4.09441 14.26725 13.03981 0.228003 -0.043144 0.399102
4.79554 16.82049 13.15572 0.441852 0.154278 0.174109
3.37712 18.90038 12.79589 -0.317016 0.849480 -0.134595
7.26790 2.70365 13.29743 0.449434 -0.528288 -0.079112
5.47782 4.53512 13.05842 0.789387 0.623549 0.392712
6.54822 7.21382 12.97166 -0.046250 0.251203 0.442701
4.89405 9.65156 13.14205 -0.564411 0.591819 0.760374
5.98704 11.95244 12.93756 0.517679 0.379397 -0.526395
1.39006 5.95874 13.03847 0.020074 -0.451313 -0.461856
2.34655 8.98797 12.59046 0.242839 0.570505 1.496810
0.47926 11.18236 13.40759 0.469813 -0.168995 -0.141306
1.50094 13.44678 12.63964 0.060731 -0.207500 0.269677
-0.04895 15.91457 13.11129 -0.115589 0.069393 -0.045813
0.63512 18.35255 13.18850 0.606923 0.266220 -0.014633
1.95522 1.36290 12.80414 -0.190940 0.400928 0.231842
2.90782 4.20264 13.47892 0.260977 -0.890272 -0.550287
11.86740 0.71532 13.03340 0.630362 1.051069 0.550444
11.06237 5.59382 13.39652 -0.611259 0.102158 -0.542743
10.58516 10.51402 13.14055 -0.062372 -0.696397 -0.231745
9.40576 15.41036 12.99208 -0.117880 0.816594 -0.392639
6.60203 9.21635 22.53020 -0.005359 -0.000928 -0.009866
2.73678 9.48093 16.01324 -0.154377 -0.460331 0.670359
4.18956 9.33274 15.45570 1.639487 -0.360905 0.933019
5.15280 9.01284 16.63928 -5.927018 3.025809 2.069049
5.68413 9.81654 22.55428 0.000485 -0.000314 -0.004068
6.37991 8.19581 22.86477 0.000450 -0.006145 0.000351
6.99645 9.18878 21.50673 -0.001743 0.000660 -0.000273
2.24466 8.53022 16.26272 0.081021 -0.163216 -0.086942
1.96784 10.10213 15.50818 0.597223 -0.191353 -0.363151
2.85748 10.00079 16.98391 0.300226 -0.088835 0.073844
4.33848 10.35480 15.01564 0.421652 0.248077 0.305621
2.67139 8.82341 14.10473 -0.359275 0.081532 -0.478800
7.34772 9.66461 23.19720 0.014681 0.006489 0.010371
5.22937 10.01119 17.19083 0.610845 -1.354628 -0.156162
4.44846 8.34350 17.25094 1.339997 0.534118 -0.170453
5.97578 8.51865 16.35225 3.321904 -1.409249 -0.909297
-----------------------------------------------------------------------------------
total drift: -0.150616 0.024499 0.087685
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -771.3467197386 eV
energy without entropy= -771.3614908378 energy(sigma->0) = -771.35164344
d Force = 0.7987638E-02[-0.509E-03, 0.165E-01] d Energy = 0.7966214E-02 0.214E-04
d Force =-0.9776960E+01[-0.975E+01,-0.981E+01] d Ewald =-0.9777018E+01 0.588E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1674239E+01 (-0.9624465E+02)
number of electron 577.9999840 magnetization
augmentation part 8.6327394 magnetization
free energy = -0.769672480399E+03 energy without entropy= -0.769683814369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.3453615E+01 (-0.3783722E+01)
number of electron 577.9999839 magnetization
augmentation part 8.8073759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
0.6844
free energy = -0.773126095273E+03 energy without entropy= -0.773130358753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.2716712E+00 (-0.8371917E-01)
number of electron 577.9999839 magnetization
augmentation part 8.7671426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
0.9355 0.9355
free energy = -0.772854424083E+03 energy without entropy= -0.772887146322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.8297067E-01 (-0.2128653E+00)
number of electron 577.9999840 magnetization
augmentation part 8.7274381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
1.2071 1.2071 0.3193
free energy = -0.772937394751E+03 energy without entropy= -0.772958036821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.2334762E+00 (-0.8461010E-01)
number of electron 577.9999840 magnetization
augmentation part 8.6580647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
1.2762 1.2762 0.8110 0.2970
free energy = -0.772703918547E+03 energy without entropy= -0.772719571545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.2859202E-02 (-0.1782751E-01)
number of electron 577.9999839 magnetization
augmentation part 8.6159647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
1.4025 0.9920 0.9920 0.7978 0.2923
free energy = -0.772706777749E+03 energy without entropy= -0.772716668762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.3182089E-02 (-0.5401432E-02)
number of electron 577.9999839 magnetization
augmentation part 8.6336023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9401
1.8733 1.0335 1.0335 0.9062 0.2951 0.4993
free energy = -0.772703595659E+03 energy without entropy= -0.772714267169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.4412946E-03 (-0.2109316E-02)
number of electron 577.9999839 magnetization
augmentation part 8.6495178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
2.2165 0.9831 0.9831 1.0148 1.0148 0.2939 0.4263
free energy = -0.772704036954E+03 energy without entropy= -0.772714145090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.4468093E-05 (-0.2909216E-03)
number of electron 577.9999839 magnetization
augmentation part 8.6480430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
2.3224 1.0575 1.0575 1.2183 1.2183 0.8140 0.2940 0.4301
free energy = -0.772704032486E+03 energy without entropy= -0.772715033883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.2042197E-03 (-0.2352110E-03)
number of electron 577.9999839 magnetization
augmentation part 8.6460858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0260
2.4447 1.2703 1.2703 0.9475 0.9475 0.8123 0.8123 0.2940 0.4356
free energy = -0.772704236706E+03 energy without entropy= -0.772715193695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.2335663E-04 (-0.3443877E-04)
number of electron 577.9999839 magnetization
augmentation part 8.6458008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
2.5050 1.3113 1.3113 0.9038 0.9038 0.9688 0.9688 0.7248 0.2940 0.4356
free energy = -0.772704213349E+03 energy without entropy= -0.772715262352E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.1982645E-04 (-0.3405919E-04)
number of electron 577.9999839 magnetization
augmentation part 8.6467650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0181
2.5903 1.6790 0.9744 0.9744 1.1197 0.9355 0.9355 0.7713 0.2940 0.4330
0.4918
free energy = -0.772704233176E+03 energy without entropy= -0.772715217525E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 13) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.4175648E-04 (-0.1702596E-04)
number of electron 577.9999839 magnetization
augmentation part 8.6475302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0165
2.6476 1.7688 1.3388 1.0037 1.0037 0.9386 0.9386 0.7211 0.7211 0.2940
0.4343 0.3876
free energy = -0.772704274932E+03 energy without entropy= -0.772715232827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 14) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.3848537E-04 (-0.6260655E-05)
number of electron 577.9999839 magnetization
augmentation part 8.6482418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.6162 1.6950 1.5574 0.9683 0.9683 0.8329 0.8329 0.9548 0.9548 0.2940
0.5546 0.4371 0.4077
free energy = -0.772704313417E+03 energy without entropy= -0.772715294653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 15) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2215035E-04 (-0.1281528E-05)
number of electron 577.9999839 magnetization
augmentation part 8.6482751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9995
2.5851 1.5984 1.5984 0.9588 0.9588 1.0293 1.0293 0.9176 0.9176 0.2940
0.6161 0.6161 0.4365 0.4365
free energy = -0.772704335568E+03 energy without entropy= -0.772715342847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 16) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.2663565E-04 (-0.3411064E-05)
number of electron 577.9999839 magnetization
augmentation part 8.6477479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
2.5956 1.5960 1.3839 1.3839 0.9095 0.9095 0.9400 0.9400 0.9197 0.9197
0.9082 0.2940 0.5577 0.4363 0.4431
free energy = -0.772704362203E+03 energy without entropy= -0.772715372457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 17) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.3126116E-04 (-0.5255234E-06)
number of electron 577.9999839 magnetization
augmentation part 8.6478475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
2.6784 2.2932 1.6393 1.3468 0.9381 0.9381 0.9746 0.9746 0.9597 0.9597
0.7285 0.7285 0.2940 0.5663 0.4355 0.4447
free energy = -0.772704393465E+03 energy without entropy= -0.772715400642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 18) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.4012925E-04 (-0.4663042E-06)
number of electron 577.9999839 magnetization
augmentation part 8.6478695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
2.9256 2.4514 1.5754 1.5754 0.9253 0.9253 0.9363 0.9363 0.9306 0.9306
0.9531 0.9531 0.2940 0.6884 0.5906 0.4355 0.4442
free energy = -0.772704433594E+03 energy without entropy= -0.772715437372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 19) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2466801E-04 (-0.1886437E-06)
number of electron 577.9999839 magnetization
augmentation part 8.6478583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1404
3.4507 2.5333 1.6432 1.6432 0.9665 0.9665 1.1196 1.1196 0.9418 0.9418
0.9833 0.9833 0.2940 0.7418 0.7418 0.5770 0.4355 0.4442
free energy = -0.772704458262E+03 energy without entropy= -0.772715463987E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 20) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2344512E-04 (-0.2674218E-06)
number of electron 577.9999839 magnetization
augmentation part 8.6478491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
3.6721 2.5596 1.6547 1.6547 0.9601 0.9601 1.0961 1.0961 0.9297 0.9297
1.0441 0.8361 0.8361 0.9081 0.2940 0.6480 0.5987 0.4355 0.4442
free energy = -0.772704481707E+03 energy without entropy= -0.772715490440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 21) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7152947E-05 (-0.8774022E-07)
number of electron 577.9999839 magnetization
augmentation part 8.6478491 magnetization
free energy = -0.772704488860E+03 energy without entropy= -0.772715497763E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6068 2 -92.7727 3 -91.1184 4 -91.0227 5 -91.1971
6 -92.9556 7 -91.2057 8 -92.6050 9 -91.1096 10 -91.0290
11 -91.3288 12 -92.8298 13 -91.2755 14 -93.0925 15 -91.0008
16 -91.0641 17 -91.4153 18 -92.5901 19 -91.2647 20 -92.6167
21 -91.0360 22 -90.9364 23 -91.0148 24 -91.2441 25 -91.0617
26 -91.4192 27 -91.0116 28 -92.7597 29 -91.2503 30 -93.0683
31 -91.1709 32 -91.0830 33 -91.5918 34 -90.9150 35 -91.2296
36 -92.4246 37 -91.2304 38 -92.4532 39 -91.2267 40 -91.0826
41 -91.2702 42 -90.9489 43 -91.0579 44 -92.8027 45 -91.2951
46 -92.5728 47 -91.2362 48 -91.1047 49 -91.3407 50 -91.0517
51 -91.2472 52 -92.8289 53 -91.2319 54 -92.8120 55 -91.2283
56 -91.2913 57 -91.2135 58 -91.3704 59 -91.2709 60 -91.2237
61 -91.1999 62 -91.4192 63 -91.2571 64 -91.3725 65 -79.3906
66 -77.8515 67 -79.0635 68 -78.0942 69 -79.6433 70 -77.8495
71 -79.5202 72 -78.7065 73 -78.6846 74 -78.9262 75 -77.5111
76 -78.6482 77 -79.4064 78 -79.2365 79 -77.5693 80 -79.2351
81 -77.8190 82 -77.9821 83 -78.3545 84 -79.3060 85 -79.0188
86 -78.9017 87 -78.7823 88 -79.4278 89 -77.3066 90 -80.0056
91 -78.0637 92 -78.6820 93 -78.0423 94 -80.1832 95 -77.8741
96 -78.6788 97 -79.6858 98 -78.1793 99 -79.0552 100 -78.2425
101 -78.3605 102 -83.1508 103 -82.7458 104 -82.7241 105 -82.8394
106 -82.8498 107 -82.9067 108 -82.6759 109 -82.7891 110 -82.8876
111 -83.5551 112 -82.9016 113 -82.3465 114 -82.6170 115 -82.1855
116 -82.8184 117 -82.9180 118 -83.2510 119 -82.8267 120 -82.9285
121 -82.9510 122 -82.8528 123 -82.4158 124 -82.5930 125 -83.1566
126 -55.5227 127 -56.4995 128 -58.2842 129 -56.2596 130 -39.0414
131 -39.0315 132 -39.0619 133 -39.8704 134 -39.7479 135 -39.6462
136 -40.1210 137 -37.6108 138 -39.0255 139 -40.9994 140 -40.3221
141 -38.9487
E-fermi : -2.0826 XC(G=0): -3.2012 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2797 2.00000
2 -24.1402 2.00000
3 -24.0988 2.00000
4 -23.8908 2.00000
5 -23.7441 2.00000
6 -23.6702 2.00000
7 -23.5854 2.00000
8 -23.4728 2.00000
9 -23.4142 2.00000
10 -23.3511 2.00000
11 -23.1823 2.00000
12 -23.1595 2.00000
13 -23.0722 2.00000
14 -23.0394 2.00000
15 -22.9673 2.00000
16 -22.8994 2.00000
17 -22.8079 2.00000
18 -22.6329 2.00000
19 -22.4620 2.00000
20 -22.3317 2.00000
21 -22.2774 2.00000
22 -22.1822 2.00000
23 -22.0908 2.00000
24 -21.9913 2.00000
25 -21.7325 2.00000
26 -21.4680 2.00000
27 -21.4071 2.00000
28 -21.3517 2.00000
29 -21.3236 2.00000
30 -21.3143 2.00000
31 -21.3118 2.00000
32 -21.2670 2.00000
33 -21.2492 2.00000
34 -21.0776 2.00000
35 -21.0449 2.00000
36 -20.8857 2.00000
37 -20.7686 2.00000
38 -17.1520 2.00000
39 -14.9579 2.00000
40 -14.4286 2.00000
41 -13.2628 2.00000
42 -13.0447 2.00000
43 -12.9990 2.00000
44 -12.7128 2.00000
45 -12.6614 2.00000
46 -12.5813 2.00000
47 -12.5176 2.00000
48 -12.4679 2.00000
49 -12.4655 2.00000
50 -12.3547 2.00000
51 -12.3397 2.00000
52 -12.2625 2.00000
53 -12.1943 2.00000
54 -12.0882 2.00000
55 -11.9077 2.00000
56 -11.8637 2.00000
57 -11.8346 2.00000
58 -11.7762 2.00000
59 -11.7108 2.00000
60 -11.5516 2.00000
61 -11.5150 2.00000
62 -11.4667 2.00000
63 -11.4127 2.00000
64 -11.3356 2.00000
65 -11.3256 2.00000
66 -11.2655 2.00000
67 -11.1813 2.00000
68 -11.1589 2.00000
69 -11.0701 2.00000
70 -11.0356 2.00000
71 -10.9892 2.00000
72 -10.9755 2.00000
73 -10.9527 2.00000
74 -10.8285 2.00000
75 -10.7735 2.00000
76 -10.6322 2.00000
77 -10.5739 2.00000
78 -10.5078 2.00000
79 -10.4752 2.00000
80 -10.3405 2.00000
81 -10.3105 2.00000
82 -10.2721 2.00000
83 -10.2416 2.00000
84 -10.1982 2.00000
85 -10.1129 2.00000
86 -10.0770 2.00000
87 -10.0327 2.00000
88 -9.9393 2.00000
89 -9.9331 2.00000
90 -9.8621 2.00000
91 -9.8056 2.00000
92 -9.7811 2.00000
93 -9.7730 2.00000
94 -9.7095 2.00000
95 -9.6608 2.00000
96 -9.6267 2.00000
97 -9.6127 2.00000
98 -9.5809 2.00000
99 -9.5654 2.00000
100 -9.4956 2.00000
101 -9.4899 2.00000
102 -9.4811 2.00000
103 -9.4339 2.00000
104 -9.3869 2.00000
105 -9.3834 2.00000
106 -9.3282 2.00000
107 -9.3091 2.00000
108 -9.2319 2.00000
109 -9.2285 2.00000
110 -9.1660 2.00000
111 -9.1483 2.00000
112 -9.0785 2.00000
113 -9.0188 2.00000
114 -8.9881 2.00000
115 -8.9610 2.00000
116 -8.9316 2.00000
117 -8.9066 2.00000
118 -8.8284 2.00000
119 -8.8154 2.00000
120 -8.7625 2.00000
121 -8.7284 2.00000
122 -8.6719 2.00000
123 -8.6008 2.00000
124 -8.5851 2.00000
125 -8.5348 2.00000
126 -8.5028 2.00000
127 -8.4504 2.00000
128 -8.4166 2.00000
129 -8.3718 2.00000
130 -8.3070 2.00000
131 -8.2954 2.00000
132 -8.2135 2.00000
133 -8.1826 2.00000
134 -8.1410 2.00000
135 -8.1152 2.00000
136 -8.0895 2.00000
137 -8.0710 2.00000
138 -8.0050 2.00000
139 -7.9515 2.00000
140 -7.9216 2.00000
141 -7.9164 2.00000
142 -7.8975 2.00000
143 -7.8185 2.00000
144 -7.7914 2.00000
145 -7.7687 2.00000
146 -7.7120 2.00000
147 -7.6880 2.00000
148 -7.6209 2.00000
149 -7.5749 2.00000
150 -7.5616 2.00000
151 -7.4962 2.00000
152 -7.4822 2.00000
153 -7.4663 2.00000
154 -7.3915 2.00000
155 -7.3762 2.00000
156 -7.3521 2.00000
157 -7.3149 2.00000
158 -7.2500 2.00000
159 -7.2399 2.00000
160 -7.2279 2.00000
161 -7.1982 2.00000
162 -7.1332 2.00000
163 -7.1247 2.00000
164 -7.0901 2.00000
165 -7.0471 2.00000
166 -7.0079 2.00000
167 -6.9860 2.00000
168 -6.9783 2.00000
169 -6.9587 2.00000
170 -6.9016 2.00000
171 -6.8512 2.00000
172 -6.8451 2.00000
173 -6.8340 2.00000
174 -6.8272 2.00000
175 -6.8148 2.00000
176 -6.7508 2.00000
177 -6.7380 2.00000
178 -6.7166 2.00000
179 -6.6487 2.00000
180 -6.6205 2.00000
181 -6.6127 2.00000
182 -6.5736 2.00000
183 -6.5477 2.00000
184 -6.5034 2.00000
185 -6.4743 2.00000
186 -6.4499 2.00000
187 -6.4341 2.00000
188 -6.4143 2.00000
189 -6.3752 2.00000
190 -6.3509 2.00000
191 -6.2837 2.00000
192 -6.2734 2.00000
193 -6.2274 2.00000
194 -6.1707 2.00000
195 -6.1495 2.00000
196 -6.1071 2.00000
197 -6.0686 2.00000
198 -6.0303 2.00000
199 -6.0124 2.00000
200 -5.9806 2.00000
201 -5.9498 2.00000
202 -5.9443 2.00000
203 -5.8989 2.00000
204 -5.8668 2.00000
205 -5.8296 2.00000
206 -5.8011 2.00000
207 -5.7651 2.00000
208 -5.7074 2.00000
209 -5.6983 2.00000
210 -5.6269 2.00000
211 -5.5851 2.00000
212 -5.4705 2.00000
213 -5.4140 2.00000
214 -5.3718 2.00000
215 -5.3184 2.00000
216 -5.2839 2.00000
217 -5.2591 2.00000
218 -5.2191 2.00000
219 -5.2097 2.00000
220 -5.1811 2.00000
221 -5.1413 2.00000
222 -5.1298 2.00000
223 -5.0757 2.00000
224 -5.0235 2.00000
225 -4.9633 2.00000
226 -4.8937 2.00000
227 -4.8759 2.00000
228 -4.7777 2.00000
229 -4.7377 2.00000
230 -4.6847 2.00000
231 -4.5914 2.00000
232 -4.5849 2.00000
233 -4.5229 2.00000
234 -4.4630 2.00000
235 -4.4203 2.00000
236 -4.4102 2.00000
237 -4.4005 2.00000
238 -4.3877 2.00000
239 -4.3692 2.00000
240 -4.3550 2.00000
241 -4.3129 2.00000
242 -4.2613 2.00000
243 -4.1908 2.00000
244 -4.1334 2.00000
245 -4.1117 2.00000
246 -4.0853 2.00000
247 -4.0779 2.00000
248 -4.0439 2.00000
249 -3.9954 2.00000
250 -3.9577 2.00000
251 -3.9078 2.00000
252 -3.8835 2.00000
253 -3.7417 2.00000
254 -3.7280 2.00000
255 -3.6983 2.00000
256 -3.6842 2.00000
257 -3.6326 2.00000
258 -3.5202 2.00000
259 -3.4733 2.00000
260 -3.3274 2.00000
261 -3.1687 2.00000
262 -3.1266 2.00000
263 -3.0950 2.00000
264 -3.0780 2.00000
265 -3.0264 2.00000
266 -2.9698 2.00000
267 -2.9437 2.00000
268 -2.8969 2.00000
269 -2.8758 2.00000
270 -2.8404 2.00000
271 -2.8152 2.00000
272 -2.7060 2.00010
273 -2.6578 2.00037
274 -2.6559 2.00039
275 -2.6270 2.00081
276 -2.5907 2.00193
277 -2.5432 2.00533
278 -2.5136 2.00940
279 -2.4987 2.01222
280 -2.4903 2.01409
281 -2.4313 2.03337
282 -2.3949 2.04970
283 -2.3910 2.05150
284 -2.3662 2.06218
285 -2.3560 2.06582
286 -2.3172 2.07004
287 -2.1605 1.60711
288 -2.0840 1.01186
289 -2.0626 0.83175
290 -2.0430 0.67202
291 -2.0224 0.51541
292 -1.9617 0.15595
293 -1.8939 -0.03642
294 -1.8486 -0.06992
295 -1.7807 -0.05447
296 -1.6597 -0.01086
297 -1.5831 -0.00234
298 -1.5228 -0.00055
299 -1.5027 -0.00032
300 -1.4482 -0.00007
301 -1.3859 -0.00001
302 -1.2983 -0.00000
303 -1.2755 -0.00000
304 -1.2393 -0.00000
305 -1.2280 -0.00000
306 -1.1696 -0.00000
307 -1.1145 -0.00000
308 -1.0674 -0.00000
309 -1.0055 -0.00000
310 -0.9228 -0.00000
311 -0.8179 -0.00000
312 -0.7228 -0.00000
313 -0.6846 -0.00000
314 -0.5801 -0.00000
315 -0.5011 -0.00000
316 -0.4607 -0.00000
317 -0.4235 -0.00000
318 -0.3991 -0.00000
319 -0.3392 -0.00000
320 -0.3195 -0.00000
321 -0.1769 -0.00000
322 -0.1530 -0.00000
323 -0.1078 -0.00000
324 -0.0784 -0.00000
325 -0.0218 -0.00000
326 0.0197 -0.00000
327 0.0751 -0.00000
328 0.0921 -0.00000
329 0.1176 -0.00000
330 0.1856 -0.00000
331 0.2231 -0.00000
332 0.2360 -0.00000
333 0.2420 -0.00000
334 0.3041 -0.00000
335 0.3353 -0.00000
336 0.3780 -0.00000
337 0.4169 -0.00000
338 0.4320 -0.00000
339 0.5443 -0.00000
340 0.5591 -0.00000
341 0.6061 -0.00000
342 0.6307 -0.00000
343 0.6878 -0.00000
344 0.7130 -0.00000
345 0.7500 -0.00000
346 0.7702 -0.00000
347 0.8077 -0.00000
348 0.8499 -0.00000
349 0.8680 -0.00000
350 0.8914 -0.00000
351 0.9460 -0.00000
352 0.9637 -0.00000
353 1.0138 -0.00000
354 1.0435 -0.00000
355 1.0806 -0.00000
356 1.1398 -0.00000
357 1.1703 -0.00000
358 1.1980 -0.00000
359 1.2162 -0.00000
360 1.2844 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2790 2.00000
2 -24.1391 2.00000
3 -24.1000 2.00000
4 -23.8875 2.00000
5 -23.7485 2.00000
6 -23.6801 2.00000
7 -23.5813 2.00000
8 -23.4731 2.00000
9 -23.4070 2.00000
10 -23.3502 2.00000
11 -23.1821 2.00000
12 -23.1562 2.00000
13 -23.0745 2.00000
14 -23.0403 2.00000
15 -22.9637 2.00000
16 -22.9022 2.00000
17 -22.8080 2.00000
18 -22.6339 2.00000
19 -22.4623 2.00000
20 -22.3324 2.00000
21 -22.2810 2.00000
22 -22.1818 2.00000
23 -22.0841 2.00000
24 -21.9951 2.00000
25 -21.7330 2.00000
26 -21.4633 2.00000
27 -21.4018 2.00000
28 -21.3739 2.00000
29 -21.3366 2.00000
30 -21.3066 2.00000
31 -21.2889 2.00000
32 -21.2696 2.00000
33 -21.2543 2.00000
34 -21.0722 2.00000
35 -21.0445 2.00000
36 -20.8879 2.00000
37 -20.7688 2.00000
38 -17.1520 2.00000
39 -14.9579 2.00000
40 -14.4286 2.00000
41 -13.1833 2.00000
42 -13.0180 2.00000
43 -12.9644 2.00000
44 -12.8618 2.00000
45 -12.8212 2.00000
46 -12.6683 2.00000
47 -12.5731 2.00000
48 -12.5274 2.00000
49 -12.4550 2.00000
50 -12.3037 2.00000
51 -12.2442 2.00000
52 -12.1431 2.00000
53 -12.0129 2.00000
54 -11.9930 2.00000
55 -11.9128 2.00000
56 -11.8325 2.00000
57 -11.7918 2.00000
58 -11.7142 2.00000
59 -11.6650 2.00000
60 -11.6116 2.00000
61 -11.5758 2.00000
62 -11.4811 2.00000
63 -11.4542 2.00000
64 -11.3977 2.00000
65 -11.3465 2.00000
66 -11.3038 2.00000
67 -11.2554 2.00000
68 -11.2073 2.00000
69 -11.1669 2.00000
70 -11.0497 2.00000
71 -11.0082 2.00000
72 -10.9395 2.00000
73 -10.8854 2.00000
74 -10.7721 2.00000
75 -10.6850 2.00000
76 -10.6344 2.00000
77 -10.5476 2.00000
78 -10.4929 2.00000
79 -10.4555 2.00000
80 -10.3451 2.00000
81 -10.3043 2.00000
82 -10.2671 2.00000
83 -10.2074 2.00000
84 -10.1665 2.00000
85 -10.1406 2.00000
86 -10.0853 2.00000
87 -10.0633 2.00000
88 -9.9901 2.00000
89 -9.9715 2.00000
90 -9.9302 2.00000
91 -9.8660 2.00000
92 -9.8322 2.00000
93 -9.7812 2.00000
94 -9.7464 2.00000
95 -9.7188 2.00000
96 -9.6616 2.00000
97 -9.6283 2.00000
98 -9.5763 2.00000
99 -9.5469 2.00000
100 -9.5171 2.00000
101 -9.4900 2.00000
102 -9.4629 2.00000
103 -9.4062 2.00000
104 -9.3917 2.00000
105 -9.3458 2.00000
106 -9.3163 2.00000
107 -9.2733 2.00000
108 -9.2608 2.00000
109 -9.2115 2.00000
110 -9.1952 2.00000
111 -9.1561 2.00000
112 -9.1102 2.00000
113 -9.0757 2.00000
114 -9.0371 2.00000
115 -8.9568 2.00000
116 -8.8999 2.00000
117 -8.8746 2.00000
118 -8.8559 2.00000
119 -8.8193 2.00000
120 -8.7663 2.00000
121 -8.7296 2.00000
122 -8.6879 2.00000
123 -8.6440 2.00000
124 -8.6002 2.00000
125 -8.5080 2.00000
126 -8.4485 2.00000
127 -8.4211 2.00000
128 -8.3353 2.00000
129 -8.2786 2.00000
130 -8.2493 2.00000
131 -8.2322 2.00000
132 -8.1851 2.00000
133 -8.1344 2.00000
134 -8.1065 2.00000
135 -8.0742 2.00000
136 -8.0375 2.00000
137 -8.0077 2.00000
138 -7.9564 2.00000
139 -7.9292 2.00000
140 -7.9071 2.00000
141 -7.8832 2.00000
142 -7.8446 2.00000
143 -7.8062 2.00000
144 -7.7703 2.00000
145 -7.7164 2.00000
146 -7.6922 2.00000
147 -7.6403 2.00000
148 -7.6164 2.00000
149 -7.5732 2.00000
150 -7.5502 2.00000
151 -7.4977 2.00000
152 -7.4704 2.00000
153 -7.4292 2.00000
154 -7.4040 2.00000
155 -7.3828 2.00000
156 -7.3504 2.00000
157 -7.3233 2.00000
158 -7.3143 2.00000
159 -7.2740 2.00000
160 -7.2254 2.00000
161 -7.1916 2.00000
162 -7.1676 2.00000
163 -7.1290 2.00000
164 -7.1010 2.00000
165 -7.0454 2.00000
166 -7.0244 2.00000
167 -7.0045 2.00000
168 -6.9800 2.00000
169 -6.9475 2.00000
170 -6.9225 2.00000
171 -6.8629 2.00000
172 -6.8512 2.00000
173 -6.8340 2.00000
174 -6.8271 2.00000
175 -6.8217 2.00000
176 -6.8084 2.00000
177 -6.7787 2.00000
178 -6.7276 2.00000
179 -6.6977 2.00000
180 -6.6834 2.00000
181 -6.6568 2.00000
182 -6.6063 2.00000
183 -6.5990 2.00000
184 -6.5709 2.00000
185 -6.5036 2.00000
186 -6.4769 2.00000
187 -6.4558 2.00000
188 -6.4392 2.00000
189 -6.4064 2.00000
190 -6.3832 2.00000
191 -6.3593 2.00000
192 -6.3267 2.00000
193 -6.2945 2.00000
194 -6.2440 2.00000
195 -6.2096 2.00000
196 -6.1399 2.00000
197 -6.1038 2.00000
198 -6.0817 2.00000
199 -6.0437 2.00000
200 -5.9834 2.00000
201 -5.9701 2.00000
202 -5.9275 2.00000
203 -5.9037 2.00000
204 -5.8382 2.00000
205 -5.8073 2.00000
206 -5.7237 2.00000
207 -5.6612 2.00000
208 -5.6160 2.00000
209 -5.5839 2.00000
210 -5.5442 2.00000
211 -5.4854 2.00000
212 -5.4190 2.00000
213 -5.3616 2.00000
214 -5.3272 2.00000
215 -5.3115 2.00000
216 -5.2802 2.00000
217 -5.2486 2.00000
218 -5.2063 2.00000
219 -5.1638 2.00000
220 -5.1450 2.00000
221 -5.1244 2.00000
222 -5.0686 2.00000
223 -5.0416 2.00000
224 -5.0204 2.00000
225 -4.9949 2.00000
226 -4.9673 2.00000
227 -4.9461 2.00000
228 -4.8748 2.00000
229 -4.8414 2.00000
230 -4.7516 2.00000
231 -4.7315 2.00000
232 -4.6944 2.00000
233 -4.6592 2.00000
234 -4.6044 2.00000
235 -4.5883 2.00000
236 -4.5698 2.00000
237 -4.4851 2.00000
238 -4.4328 2.00000
239 -4.3933 2.00000
240 -4.3298 2.00000
241 -4.2354 2.00000
242 -4.1571 2.00000
243 -4.1402 2.00000
244 -4.0991 2.00000
245 -4.0466 2.00000
246 -3.9961 2.00000
247 -3.9375 2.00000
248 -3.9089 2.00000
249 -3.8780 2.00000
250 -3.8530 2.00000
251 -3.8238 2.00000
252 -3.7675 2.00000
253 -3.7232 2.00000
254 -3.6700 2.00000
255 -3.6397 2.00000
256 -3.5670 2.00000
257 -3.4884 2.00000
258 -3.4493 2.00000
259 -3.3925 2.00000
260 -3.3650 2.00000
261 -3.3001 2.00000
262 -3.2376 2.00000
263 -3.1873 2.00000
264 -3.1120 2.00000
265 -3.0466 2.00000
266 -2.9934 2.00000
267 -2.9503 2.00000
268 -2.9033 2.00000
269 -2.8686 2.00000
270 -2.8074 2.00000
271 -2.7891 2.00001
272 -2.7509 2.00002
273 -2.6831 2.00018
274 -2.6468 2.00049
275 -2.6300 2.00075
276 -2.6164 2.00105
277 -2.5988 2.00160
278 -2.5440 2.00525
279 -2.5287 2.00709
280 -2.4637 2.02144
281 -2.4473 2.02709
282 -2.3778 2.05741
283 -2.3006 2.06427
284 -2.2775 2.04451
285 -2.2564 2.01139
286 -2.2320 1.95043
287 -2.2056 1.85325
288 -2.1460 1.50773
289 -2.0925 1.08390
290 -2.0653 0.85394
291 -2.0182 0.48490
292 -1.9425 0.08006
293 -1.8784 -0.05437
294 -1.7804 -0.05433
295 -1.7509 -0.04076
296 -1.7045 -0.02242
297 -1.6517 -0.00940
298 -1.5947 -0.00302
299 -1.5643 -0.00152
300 -1.5161 -0.00046
301 -1.4542 -0.00008
302 -1.4178 -0.00003
303 -1.3848 -0.00001
304 -1.3298 -0.00000
305 -1.2492 -0.00000
306 -1.2261 -0.00000
307 -1.0891 -0.00000
308 -1.0127 -0.00000
309 -0.9353 -0.00000
310 -0.8444 -0.00000
311 -0.7750 -0.00000
312 -0.6726 -0.00000
313 -0.6156 -0.00000
314 -0.5581 -0.00000
315 -0.5134 -0.00000
316 -0.4372 -0.00000
317 -0.3933 -0.00000
318 -0.3007 -0.00000
319 -0.2713 -0.00000
320 -0.2141 -0.00000
321 -0.1835 -0.00000
322 -0.1501 -0.00000
323 -0.1329 -0.00000
324 -0.0584 -0.00000
325 -0.0189 -0.00000
326 0.0148 -0.00000
327 0.0721 -0.00000
328 0.0965 -0.00000
329 0.1382 -0.00000
330 0.1800 -0.00000
331 0.2329 -0.00000
332 0.2717 -0.00000
333 0.3095 -0.00000
334 0.3366 -0.00000
335 0.3636 -0.00000
336 0.3982 -0.00000
337 0.4383 -0.00000
338 0.4492 -0.00000
339 0.5125 -0.00000
340 0.5667 -0.00000
341 0.5903 -0.00000
342 0.6372 -0.00000
343 0.6964 -0.00000
344 0.7180 -0.00000
345 0.7603 -0.00000
346 0.7824 -0.00000
347 0.8227 -0.00000
348 0.8317 -0.00000
349 0.9066 -0.00000
350 0.9276 -0.00000
351 0.9875 -0.00000
352 1.0129 -0.00000
353 1.0578 -0.00000
354 1.0779 -0.00000
355 1.0915 -0.00000
356 1.1264 -0.00000
357 1.1642 -0.00000
358 1.1896 -0.00000
359 1.2288 -0.00000
360 1.2537 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2796 2.00000
2 -24.1403 2.00000
3 -24.0988 2.00000
4 -23.8910 2.00000
5 -23.7448 2.00000
6 -23.6679 2.00000
7 -23.5864 2.00000
8 -23.4729 2.00000
9 -23.4157 2.00000
10 -23.3505 2.00000
11 -23.1834 2.00000
12 -23.1571 2.00000
13 -23.0720 2.00000
14 -23.0402 2.00000
15 -22.9669 2.00000
16 -22.8994 2.00000
17 -22.8085 2.00000
18 -22.6327 2.00000
19 -22.4619 2.00000
20 -22.3317 2.00000
21 -22.2774 2.00000
22 -22.1823 2.00000
23 -22.0908 2.00000
24 -21.9913 2.00000
25 -21.7326 2.00000
26 -21.4679 2.00000
27 -21.4071 2.00000
28 -21.3518 2.00000
29 -21.3238 2.00000
30 -21.3143 2.00000
31 -21.3112 2.00000
32 -21.2671 2.00000
33 -21.2493 2.00000
34 -21.0777 2.00000
35 -21.0448 2.00000
36 -20.8857 2.00000
37 -20.7686 2.00000
38 -17.1520 2.00000
39 -14.9579 2.00000
40 -14.4286 2.00000
41 -13.2380 2.00000
42 -13.1460 2.00000
43 -12.8722 2.00000
44 -12.7499 2.00000
45 -12.6580 2.00000
46 -12.5799 2.00000
47 -12.5248 2.00000
48 -12.5027 2.00000
49 -12.4396 2.00000
50 -12.3896 2.00000
51 -12.3332 2.00000
52 -12.2912 2.00000
53 -12.1752 2.00000
54 -12.0383 2.00000
55 -11.9387 2.00000
56 -11.8472 2.00000
57 -11.8017 2.00000
58 -11.7547 2.00000
59 -11.7057 2.00000
60 -11.5683 2.00000
61 -11.5345 2.00000
62 -11.4594 2.00000
63 -11.4197 2.00000
64 -11.3680 2.00000
65 -11.3270 2.00000
66 -11.2711 2.00000
67 -11.2361 2.00000
68 -11.1789 2.00000
69 -11.0833 2.00000
70 -11.0555 2.00000
71 -11.0023 2.00000
72 -10.9712 2.00000
73 -10.8222 2.00000
74 -10.7785 2.00000
75 -10.7255 2.00000
76 -10.6433 2.00000
77 -10.5823 2.00000
78 -10.5100 2.00000
79 -10.4549 2.00000
80 -10.3617 2.00000
81 -10.3251 2.00000
82 -10.2821 2.00000
83 -10.2605 2.00000
84 -10.2126 2.00000
85 -10.1271 2.00000
86 -10.0675 2.00000
87 -10.0206 2.00000
88 -9.9853 2.00000
89 -9.9348 2.00000
90 -9.8907 2.00000
91 -9.8559 2.00000
92 -9.7888 2.00000
93 -9.7631 2.00000
94 -9.7312 2.00000
95 -9.6609 2.00000
96 -9.6339 2.00000
97 -9.5986 2.00000
98 -9.5701 2.00000
99 -9.5326 2.00000
100 -9.5099 2.00000
101 -9.4622 2.00000
102 -9.4425 2.00000
103 -9.4093 2.00000
104 -9.3755 2.00000
105 -9.3677 2.00000
106 -9.3305 2.00000
107 -9.2997 2.00000
108 -9.2413 2.00000
109 -9.2127 2.00000
110 -9.1805 2.00000
111 -9.1357 2.00000
112 -9.0848 2.00000
113 -9.0211 2.00000
114 -8.9906 2.00000
115 -8.9802 2.00000
116 -8.9346 2.00000
117 -8.9035 2.00000
118 -8.8335 2.00000
119 -8.8055 2.00000
120 -8.7478 2.00000
121 -8.7017 2.00000
122 -8.6784 2.00000
123 -8.6166 2.00000
124 -8.6014 2.00000
125 -8.5382 2.00000
126 -8.5075 2.00000
127 -8.4527 2.00000
128 -8.4330 2.00000
129 -8.3718 2.00000
130 -8.3166 2.00000
131 -8.2915 2.00000
132 -8.2150 2.00000
133 -8.1987 2.00000
134 -8.1426 2.00000
135 -8.0964 2.00000
136 -8.0724 2.00000
137 -8.0478 2.00000
138 -8.0176 2.00000
139 -7.9806 2.00000
140 -7.9276 2.00000
141 -7.8965 2.00000
142 -7.8702 2.00000
143 -7.8342 2.00000
144 -7.7963 2.00000
145 -7.7640 2.00000
146 -7.7219 2.00000
147 -7.7065 2.00000
148 -7.6331 2.00000
149 -7.5645 2.00000
150 -7.5492 2.00000
151 -7.5212 2.00000
152 -7.4648 2.00000
153 -7.4407 2.00000
154 -7.4238 2.00000
155 -7.3649 2.00000
156 -7.3310 2.00000
157 -7.3132 2.00000
158 -7.2483 2.00000
159 -7.2340 2.00000
160 -7.2179 2.00000
161 -7.1635 2.00000
162 -7.1337 2.00000
163 -7.1254 2.00000
164 -7.1016 2.00000
165 -7.0661 2.00000
166 -7.0372 2.00000
167 -7.0034 2.00000
168 -6.9264 2.00000
169 -6.9102 2.00000
170 -6.8813 2.00000
171 -6.8512 2.00000
172 -6.8457 2.00000
173 -6.8340 2.00000
174 -6.8272 2.00000
175 -6.8121 2.00000
176 -6.7876 2.00000
177 -6.7577 2.00000
178 -6.7357 2.00000
179 -6.6748 2.00000
180 -6.6128 2.00000
181 -6.6010 2.00000
182 -6.5718 2.00000
183 -6.5629 2.00000
184 -6.5393 2.00000
185 -6.5049 2.00000
186 -6.4604 2.00000
187 -6.4506 2.00000
188 -6.4132 2.00000
189 -6.3757 2.00000
190 -6.3163 2.00000
191 -6.2986 2.00000
192 -6.2559 2.00000
193 -6.2317 2.00000
194 -6.1755 2.00000
195 -6.1454 2.00000
196 -6.1167 2.00000
197 -6.0998 2.00000
198 -6.0806 2.00000
199 -6.0186 2.00000
200 -5.9746 2.00000
201 -5.9547 2.00000
202 -5.9195 2.00000
203 -5.8990 2.00000
204 -5.8608 2.00000
205 -5.8235 2.00000
206 -5.7849 2.00000
207 -5.7542 2.00000
208 -5.7060 2.00000
209 -5.6742 2.00000
210 -5.6307 2.00000
211 -5.5967 2.00000
212 -5.5734 2.00000
213 -5.4140 2.00000
214 -5.3179 2.00000
215 -5.3072 2.00000
216 -5.2908 2.00000
217 -5.2440 2.00000
218 -5.2007 2.00000
219 -5.1734 2.00000
220 -5.1435 2.00000
221 -5.1016 2.00000
222 -5.0420 2.00000
223 -5.0144 2.00000
224 -4.9980 2.00000
225 -4.9166 2.00000
226 -4.8747 2.00000
227 -4.8198 2.00000
228 -4.7180 2.00000
229 -4.7057 2.00000
230 -4.6983 2.00000
231 -4.6418 2.00000
232 -4.5873 2.00000
233 -4.5481 2.00000
234 -4.5216 2.00000
235 -4.4989 2.00000
236 -4.4656 2.00000
237 -4.4543 2.00000
238 -4.3852 2.00000
239 -4.3532 2.00000
240 -4.3318 2.00000
241 -4.3020 2.00000
242 -4.2684 2.00000
243 -4.2314 2.00000
244 -4.2156 2.00000
245 -4.1819 2.00000
246 -4.1353 2.00000
247 -4.0877 2.00000
248 -4.0752 2.00000
249 -4.0361 2.00000
250 -4.0053 2.00000
251 -3.9315 2.00000
252 -3.8696 2.00000
253 -3.8335 2.00000
254 -3.6999 2.00000
255 -3.6826 2.00000
256 -3.5648 2.00000
257 -3.4959 2.00000
258 -3.4660 2.00000
259 -3.4429 2.00000
260 -3.3337 2.00000
261 -3.2459 2.00000
262 -3.1612 2.00000
263 -3.0894 2.00000
264 -3.0780 2.00000
265 -3.0232 2.00000
266 -2.9848 2.00000
267 -2.8962 2.00000
268 -2.8654 2.00000
269 -2.8481 2.00000
270 -2.8167 2.00000
271 -2.7488 2.00003
272 -2.7363 2.00004
273 -2.6837 2.00018
274 -2.6468 2.00049
275 -2.6211 2.00094
276 -2.5941 2.00179
277 -2.5664 2.00330
278 -2.5445 2.00520
279 -2.4902 2.01411
280 -2.4660 2.02071
281 -2.4569 2.02366
282 -2.4343 2.03213
283 -2.4010 2.04686
284 -2.3652 2.06257
285 -2.3356 2.07044
286 -2.3005 2.06419
287 -2.2937 2.05992
288 -2.2281 1.93830
289 -2.1447 1.49882
290 -2.1103 1.23172
291 -1.9579 0.13930
292 -1.8295 -0.07044
293 -1.7742 -0.05150
294 -1.7296 -0.03163
295 -1.6423 -0.00790
296 -1.6008 -0.00345
297 -1.5778 -0.00208
298 -1.5282 -0.00063
299 -1.5006 -0.00031
300 -1.4666 -0.00012
301 -1.4519 -0.00008
302 -1.3398 -0.00000
303 -1.2854 -0.00000
304 -1.2382 -0.00000
305 -1.1912 -0.00000
306 -1.1306 -0.00000
307 -1.0838 -0.00000
308 -1.0080 -0.00000
309 -0.9855 -0.00000
310 -0.9590 -0.00000
311 -0.8515 -0.00000
312 -0.7730 -0.00000
313 -0.7145 -0.00000
314 -0.6476 -0.00000
315 -0.5481 -0.00000
316 -0.5030 -0.00000
317 -0.4247 -0.00000
318 -0.3683 -0.00000
319 -0.3530 -0.00000
320 -0.2700 -0.00000
321 -0.2146 -0.00000
322 -0.1710 -0.00000
323 -0.1224 -0.00000
324 -0.0812 -0.00000
325 -0.0115 -0.00000
326 0.0375 -0.00000
327 0.0719 -0.00000
328 0.1173 -0.00000
329 0.1754 -0.00000
330 0.1897 -0.00000
331 0.2299 -0.00000
332 0.2547 -0.00000
333 0.2676 -0.00000
334 0.2948 -0.00000
335 0.3355 -0.00000
336 0.3834 -0.00000
337 0.4101 -0.00000
338 0.4553 -0.00000
339 0.5041 -0.00000
340 0.5345 -0.00000
341 0.5997 -0.00000
342 0.6109 -0.00000
343 0.6612 -0.00000
344 0.6864 -0.00000
345 0.6975 -0.00000
346 0.7485 -0.00000
347 0.8048 -0.00000
348 0.8225 -0.00000
349 0.8668 -0.00000
350 0.9173 -0.00000
351 0.9390 -0.00000
352 0.9803 -0.00000
353 1.0267 -0.00000
354 1.0536 -0.00000
355 1.1080 -0.00000
356 1.1356 -0.00000
357 1.1585 -0.00000
358 1.2195 -0.00000
359 1.2258 -0.00000
360 1.2490 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2790 2.00000
2 -24.1391 2.00000
3 -24.0999 2.00000
4 -23.8875 2.00000
5 -23.7519 2.00000
6 -23.6717 2.00000
7 -23.5876 2.00000
8 -23.4723 2.00000
9 -23.4068 2.00000
10 -23.3503 2.00000
11 -23.1825 2.00000
12 -23.1549 2.00000
13 -23.0749 2.00000
14 -23.0405 2.00000
15 -22.9631 2.00000
16 -22.9022 2.00000
17 -22.8086 2.00000
18 -22.6339 2.00000
19 -22.4621 2.00000
20 -22.3325 2.00000
21 -22.2809 2.00000
22 -22.1818 2.00000
23 -22.0840 2.00000
24 -21.9951 2.00000
25 -21.7330 2.00000
26 -21.4632 2.00000
27 -21.4018 2.00000
28 -21.3738 2.00000
29 -21.3365 2.00000
30 -21.3070 2.00000
31 -21.2885 2.00000
32 -21.2695 2.00000
33 -21.2544 2.00000
34 -21.0724 2.00000
35 -21.0443 2.00000
36 -20.8879 2.00000
37 -20.7688 2.00000
38 -17.1520 2.00000
39 -14.9579 2.00000
40 -14.4286 2.00000
41 -13.1491 2.00000
42 -13.0993 2.00000
43 -12.9669 2.00000
44 -12.7938 2.00000
45 -12.7465 2.00000
46 -12.7027 2.00000
47 -12.6444 2.00000
48 -12.5636 2.00000
49 -12.4254 2.00000
50 -12.2898 2.00000
51 -12.2394 2.00000
52 -12.1157 2.00000
53 -12.0246 2.00000
54 -11.9886 2.00000
55 -11.9377 2.00000
56 -11.8393 2.00000
57 -11.8052 2.00000
58 -11.7073 2.00000
59 -11.6393 2.00000
60 -11.5886 2.00000
61 -11.5532 2.00000
62 -11.4889 2.00000
63 -11.4649 2.00000
64 -11.4326 2.00000
65 -11.3930 2.00000
66 -11.3455 2.00000
67 -11.2647 2.00000
68 -11.1830 2.00000
69 -11.1179 2.00000
70 -11.0248 2.00000
71 -10.9832 2.00000
72 -10.9082 2.00000
73 -10.8518 2.00000
74 -10.7901 2.00000
75 -10.7209 2.00000
76 -10.6598 2.00000
77 -10.5617 2.00000
78 -10.5088 2.00000
79 -10.4131 2.00000
80 -10.3319 2.00000
81 -10.3002 2.00000
82 -10.2689 2.00000
83 -10.2227 2.00000
84 -10.1826 2.00000
85 -10.1645 2.00000
86 -10.0942 2.00000
87 -10.0474 2.00000
88 -10.0164 2.00000
89 -9.9702 2.00000
90 -9.9430 2.00000
91 -9.8705 2.00000
92 -9.8527 2.00000
93 -9.7865 2.00000
94 -9.7303 2.00000
95 -9.6710 2.00000
96 -9.6644 2.00000
97 -9.6407 2.00000
98 -9.5662 2.00000
99 -9.5537 2.00000
100 -9.5004 2.00000
101 -9.4901 2.00000
102 -9.4403 2.00000
103 -9.4128 2.00000
104 -9.3820 2.00000
105 -9.3518 2.00000
106 -9.3121 2.00000
107 -9.3009 2.00000
108 -9.2308 2.00000
109 -9.2092 2.00000
110 -9.1716 2.00000
111 -9.1619 2.00000
112 -9.1137 2.00000
113 -9.0924 2.00000
114 -9.0315 2.00000
115 -8.9801 2.00000
116 -8.9375 2.00000
117 -8.8765 2.00000
118 -8.8268 2.00000
119 -8.8155 2.00000
120 -8.7539 2.00000
121 -8.7342 2.00000
122 -8.6846 2.00000
123 -8.6086 2.00000
124 -8.5835 2.00000
125 -8.5052 2.00000
126 -8.4698 2.00000
127 -8.4179 2.00000
128 -8.3707 2.00000
129 -8.3038 2.00000
130 -8.2714 2.00000
131 -8.2377 2.00000
132 -8.1931 2.00000
133 -8.1206 2.00000
134 -8.0882 2.00000
135 -8.0502 2.00000
136 -8.0304 2.00000
137 -8.0039 2.00000
138 -7.9467 2.00000
139 -7.9371 2.00000
140 -7.9161 2.00000
141 -7.8864 2.00000
142 -7.8603 2.00000
143 -7.8046 2.00000
144 -7.7630 2.00000
145 -7.6941 2.00000
146 -7.6903 2.00000
147 -7.6260 2.00000
148 -7.5951 2.00000
149 -7.5852 2.00000
150 -7.5479 2.00000
151 -7.5308 2.00000
152 -7.4571 2.00000
153 -7.4497 2.00000
154 -7.4065 2.00000
155 -7.3857 2.00000
156 -7.3478 2.00000
157 -7.3284 2.00000
158 -7.2816 2.00000
159 -7.2569 2.00000
160 -7.2251 2.00000
161 -7.2096 2.00000
162 -7.1692 2.00000
163 -7.1509 2.00000
164 -7.0817 2.00000
165 -7.0541 2.00000
166 -7.0231 2.00000
167 -6.9826 2.00000
168 -6.9680 2.00000
169 -6.9358 2.00000
170 -6.8945 2.00000
171 -6.8621 2.00000
172 -6.8512 2.00000
173 -6.8477 2.00000
174 -6.8340 2.00000
175 -6.8271 2.00000
176 -6.8187 2.00000
177 -6.7973 2.00000
178 -6.7345 2.00000
179 -6.7010 2.00000
180 -6.6912 2.00000
181 -6.6604 2.00000
182 -6.6403 2.00000
183 -6.6095 2.00000
184 -6.5892 2.00000
185 -6.5309 2.00000
186 -6.4962 2.00000
187 -6.4639 2.00000
188 -6.4393 2.00000
189 -6.3973 2.00000
190 -6.3843 2.00000
191 -6.3784 2.00000
192 -6.3205 2.00000
193 -6.2537 2.00000
194 -6.2206 2.00000
195 -6.1933 2.00000
196 -6.1297 2.00000
197 -6.1117 2.00000
198 -6.0932 2.00000
199 -6.0127 2.00000
200 -5.9981 2.00000
201 -5.9551 2.00000
202 -5.9206 2.00000
203 -5.8931 2.00000
204 -5.8416 2.00000
205 -5.8151 2.00000
206 -5.7610 2.00000
207 -5.7252 2.00000
208 -5.6587 2.00000
209 -5.5935 2.00000
210 -5.5593 2.00000
211 -5.4437 2.00000
212 -5.3949 2.00000
213 -5.3730 2.00000
214 -5.3319 2.00000
215 -5.2866 2.00000
216 -5.2569 2.00000
217 -5.2093 2.00000
218 -5.1948 2.00000
219 -5.1511 2.00000
220 -5.1403 2.00000
221 -5.1190 2.00000
222 -5.0809 2.00000
223 -5.0414 2.00000
224 -5.0049 2.00000
225 -4.9670 2.00000
226 -4.9350 2.00000
227 -4.8857 2.00000
228 -4.8354 2.00000
229 -4.8080 2.00000
230 -4.7605 2.00000
231 -4.7250 2.00000
232 -4.7045 2.00000
233 -4.6258 2.00000
234 -4.5876 2.00000
235 -4.5307 2.00000
236 -4.5079 2.00000
237 -4.4867 2.00000
238 -4.4206 2.00000
239 -4.3862 2.00000
240 -4.3622 2.00000
241 -4.2560 2.00000
242 -4.2458 2.00000
243 -4.1835 2.00000
244 -4.1622 2.00000
245 -4.1131 2.00000
246 -4.0792 2.00000
247 -4.0358 2.00000
248 -3.9971 2.00000
249 -3.9502 2.00000
250 -3.9034 2.00000
251 -3.8450 2.00000
252 -3.7893 2.00000
253 -3.7008 2.00000
254 -3.6018 2.00000
255 -3.5812 2.00000
256 -3.5145 2.00000
257 -3.4534 2.00000
258 -3.4198 2.00000
259 -3.3465 2.00000
260 -3.3225 2.00000
261 -3.3018 2.00000
262 -3.2155 2.00000
263 -3.1824 2.00000
264 -3.0926 2.00000
265 -3.0679 2.00000
266 -2.9995 2.00000
267 -2.9532 2.00000
268 -2.9379 2.00000
269 -2.8706 2.00000
270 -2.8108 2.00000
271 -2.7472 2.00003
272 -2.7172 2.00007
273 -2.7039 2.00010
274 -2.6769 2.00022
275 -2.6349 2.00067
276 -2.5993 2.00158
277 -2.5782 2.00255
278 -2.5385 2.00585
279 -2.5086 2.01028
280 -2.4742 2.01826
281 -2.4506 2.02590
282 -2.4022 2.04633
283 -2.3683 2.06135
284 -2.3092 2.06799
285 -2.2803 2.04776
286 -2.2210 1.91418
287 -2.1764 1.70526
288 -2.1361 1.43563
289 -2.0854 1.02357
290 -2.0658 0.85844
291 -2.0182 0.48492
292 -1.9848 0.27226
293 -1.9337 0.05108
294 -1.8079 -0.06539
295 -1.7478 -0.03939
296 -1.6406 -0.00766
297 -1.5939 -0.00297
298 -1.5342 -0.00073
299 -1.5107 -0.00040
300 -1.4972 -0.00028
301 -1.4232 -0.00003
302 -1.3789 -0.00001
303 -1.3304 -0.00000
304 -1.2806 -0.00000
305 -1.2270 -0.00000
306 -1.1482 -0.00000
307 -1.1332 -0.00000
308 -1.0336 -0.00000
309 -0.9307 -0.00000
310 -0.9092 -0.00000
311 -0.8684 -0.00000
312 -0.7786 -0.00000
313 -0.6712 -0.00000
314 -0.6338 -0.00000
315 -0.4887 -0.00000
316 -0.4086 -0.00000
317 -0.3557 -0.00000
318 -0.3243 -0.00000
319 -0.2585 -0.00000
320 -0.2194 -0.00000
321 -0.1645 -0.00000
322 -0.1128 -0.00000
323 -0.0792 -0.00000
324 -0.0476 -0.00000
325 -0.0255 -0.00000
326 0.0442 -0.00000
327 0.0841 -0.00000
328 0.1097 -0.00000
329 0.1602 -0.00000
330 0.2108 -0.00000
331 0.2425 -0.00000
332 0.2920 -0.00000
333 0.3376 -0.00000
334 0.3702 -0.00000
335 0.4093 -0.00000
336 0.4229 -0.00000
337 0.4650 -0.00000
338 0.4981 -0.00000
339 0.5187 -0.00000
340 0.5581 -0.00000
341 0.5865 -0.00000
342 0.6051 -0.00000
343 0.6306 -0.00000
344 0.6572 -0.00000
345 0.6989 -0.00000
346 0.7114 -0.00000
347 0.7372 -0.00000
348 0.7822 -0.00000
349 0.8460 -0.00000
350 0.8825 -0.00000
351 0.9078 -0.00000
352 0.9447 -0.00000
353 0.9994 -0.00000
354 1.0138 -0.00000
355 1.0548 -0.00000
356 1.0799 -0.00000
357 1.1407 -0.00000
358 1.1604 -0.00000
359 1.2041 -0.00000
360 1.2422 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2790 2.00000
2 -24.1391 2.00000
3 -24.0999 2.00000
4 -23.8876 2.00000
5 -23.7511 2.00000
6 -23.6740 2.00000
7 -23.5853 2.00000
8 -23.4731 2.00000
9 -23.4070 2.00000
10 -23.3501 2.00000
11 -23.1829 2.00000
12 -23.1545 2.00000
13 -23.0749 2.00000
14 -23.0405 2.00000
15 -22.9628 2.00000
16 -22.9024 2.00000
17 -22.8087 2.00000
18 -22.6337 2.00000
19 -22.4622 2.00000
20 -22.3325 2.00000
21 -22.2809 2.00000
22 -22.1818 2.00000
23 -22.0840 2.00000
24 -21.9951 2.00000
25 -21.7331 2.00000
26 -21.4634 2.00000
27 -21.4016 2.00000
28 -21.3737 2.00000
29 -21.3365 2.00000
30 -21.3074 2.00000
31 -21.2882 2.00000
32 -21.2695 2.00000
33 -21.2546 2.00000
34 -21.0723 2.00000
35 -21.0444 2.00000
36 -20.8879 2.00000
37 -20.7688 2.00000
38 -17.1520 2.00000
39 -14.9579 2.00000
40 -14.4286 2.00000
41 -13.1759 2.00000
42 -13.0441 2.00000
43 -12.9366 2.00000
44 -12.8650 2.00000
45 -12.8418 2.00000
46 -12.6714 2.00000
47 -12.5606 2.00000
48 -12.4989 2.00000
49 -12.4245 2.00000
50 -12.3630 2.00000
51 -12.2367 2.00000
52 -12.1408 2.00000
53 -12.0200 2.00000
54 -11.9714 2.00000
55 -11.9489 2.00000
56 -11.8291 2.00000
57 -11.7957 2.00000
58 -11.7448 2.00000
59 -11.6552 2.00000
60 -11.5750 2.00000
61 -11.5397 2.00000
62 -11.4746 2.00000
63 -11.4607 2.00000
64 -11.3981 2.00000
65 -11.3867 2.00000
66 -11.3180 2.00000
67 -11.2771 2.00000
68 -11.2134 2.00000
69 -11.1595 2.00000
70 -11.0861 2.00000
71 -10.9880 2.00000
72 -10.8759 2.00000
73 -10.8285 2.00000
74 -10.7392 2.00000
75 -10.6373 2.00000
76 -10.6297 2.00000
77 -10.5956 2.00000
78 -10.5163 2.00000
79 -10.4776 2.00000
80 -10.3964 2.00000
81 -10.3040 2.00000
82 -10.2701 2.00000
83 -10.2457 2.00000
84 -10.1934 2.00000
85 -10.1672 2.00000
86 -10.0922 2.00000
87 -10.0451 2.00000
88 -10.0025 2.00000
89 -9.9744 2.00000
90 -9.9319 2.00000
91 -9.8492 2.00000
92 -9.8305 2.00000
93 -9.7729 2.00000
94 -9.7226 2.00000
95 -9.6805 2.00000
96 -9.6584 2.00000
97 -9.6220 2.00000
98 -9.5796 2.00000
99 -9.5590 2.00000
100 -9.4995 2.00000
101 -9.4776 2.00000
102 -9.4460 2.00000
103 -9.4158 2.00000
104 -9.3775 2.00000
105 -9.3455 2.00000
106 -9.3317 2.00000
107 -9.2728 2.00000
108 -9.2417 2.00000
109 -9.2324 2.00000
110 -9.1936 2.00000
111 -9.1307 2.00000
112 -9.1151 2.00000
113 -9.0622 2.00000
114 -9.0547 2.00000
115 -8.9714 2.00000
116 -8.9352 2.00000
117 -8.8919 2.00000
118 -8.8409 2.00000
119 -8.8150 2.00000
120 -8.7670 2.00000
121 -8.7393 2.00000
122 -8.6900 2.00000
123 -8.6216 2.00000
124 -8.5854 2.00000
125 -8.5060 2.00000
126 -8.4441 2.00000
127 -8.4090 2.00000
128 -8.3188 2.00000
129 -8.2963 2.00000
130 -8.2798 2.00000
131 -8.2382 2.00000
132 -8.1971 2.00000
133 -8.1459 2.00000
134 -8.1168 2.00000
135 -8.0886 2.00000
136 -8.0271 2.00000
137 -7.9957 2.00000
138 -7.9430 2.00000
139 -7.9388 2.00000
140 -7.9098 2.00000
141 -7.8792 2.00000
142 -7.8408 2.00000
143 -7.7794 2.00000
144 -7.7723 2.00000
145 -7.6907 2.00000
146 -7.6734 2.00000
147 -7.6584 2.00000
148 -7.6385 2.00000
149 -7.5746 2.00000
150 -7.5475 2.00000
151 -7.5034 2.00000
152 -7.4628 2.00000
153 -7.4226 2.00000
154 -7.4095 2.00000
155 -7.3790 2.00000
156 -7.3453 2.00000
157 -7.3352 2.00000
158 -7.2999 2.00000
159 -7.2726 2.00000
160 -7.2222 2.00000
161 -7.1855 2.00000
162 -7.1538 2.00000
163 -7.1143 2.00000
164 -7.0960 2.00000
165 -7.0776 2.00000
166 -7.0141 2.00000
167 -6.9985 2.00000
168 -6.9732 2.00000
169 -6.9581 2.00000
170 -6.9234 2.00000
171 -6.8513 2.00000
172 -6.8501 2.00000
173 -6.8430 2.00000
174 -6.8340 2.00000
175 -6.8271 2.00000
176 -6.8230 2.00000
177 -6.7811 2.00000
178 -6.7366 2.00000
179 -6.7040 2.00000
180 -6.6825 2.00000
181 -6.6386 2.00000
182 -6.6314 2.00000
183 -6.6045 2.00000
184 -6.5818 2.00000
185 -6.5551 2.00000
186 -6.5200 2.00000
187 -6.4656 2.00000
188 -6.4390 2.00000
189 -6.4126 2.00000
190 -6.3739 2.00000
191 -6.3597 2.00000
192 -6.3245 2.00000
193 -6.2639 2.00000
194 -6.2282 2.00000
195 -6.1770 2.00000
196 -6.1321 2.00000
197 -6.1007 2.00000
198 -6.0714 2.00000
199 -6.0297 2.00000
200 -5.9978 2.00000
201 -5.9588 2.00000
202 -5.9227 2.00000
203 -5.8847 2.00000
204 -5.8356 2.00000
205 -5.8225 2.00000
206 -5.7894 2.00000
207 -5.7153 2.00000
208 -5.6605 2.00000
209 -5.6026 2.00000
210 -5.5741 2.00000
211 -5.4449 2.00000
212 -5.3910 2.00000
213 -5.3700 2.00000
214 -5.3269 2.00000
215 -5.2778 2.00000
216 -5.2490 2.00000
217 -5.2045 2.00000
218 -5.1722 2.00000
219 -5.1637 2.00000
220 -5.1278 2.00000
221 -5.0982 2.00000
222 -5.0775 2.00000
223 -5.0399 2.00000
224 -5.0000 2.00000
225 -4.9803 2.00000
226 -4.9154 2.00000
227 -4.8785 2.00000
228 -4.8512 2.00000
229 -4.7905 2.00000
230 -4.7576 2.00000
231 -4.7398 2.00000
232 -4.6557 2.00000
233 -4.6370 2.00000
234 -4.5934 2.00000
235 -4.5617 2.00000
236 -4.5255 2.00000
237 -4.4909 2.00000
238 -4.4574 2.00000
239 -4.4196 2.00000
240 -4.3905 2.00000
241 -4.3244 2.00000
242 -4.2644 2.00000
243 -4.2350 2.00000
244 -4.1266 2.00000
245 -4.0900 2.00000
246 -4.0613 2.00000
247 -4.0022 2.00000
248 -3.9648 2.00000
249 -3.8930 2.00000
250 -3.8610 2.00000
251 -3.8502 2.00000
252 -3.7467 2.00000
253 -3.7043 2.00000
254 -3.6500 2.00000
255 -3.5546 2.00000
256 -3.5289 2.00000
257 -3.4609 2.00000
258 -3.4226 2.00000
259 -3.3705 2.00000
260 -3.3407 2.00000
261 -3.2566 2.00000
262 -3.2277 2.00000
263 -3.1411 2.00000
264 -3.1106 2.00000
265 -3.0654 2.00000
266 -3.0186 2.00000
267 -2.9869 2.00000
268 -2.9095 2.00000
269 -2.8820 2.00000
270 -2.8117 2.00000
271 -2.7585 2.00002
272 -2.7374 2.00004
273 -2.7006 2.00011
274 -2.6571 2.00037
275 -2.6328 2.00070
276 -2.6194 2.00098
277 -2.5877 2.00206
278 -2.5549 2.00420
279 -2.5196 2.00842
280 -2.4857 2.01521
281 -2.4137 2.04105
282 -2.3629 2.06345
283 -2.3318 2.07078
284 -2.3028 2.06538
285 -2.2815 2.04905
286 -2.2616 2.02103
287 -2.2229 1.92094
288 -2.1134 1.25692
289 -2.1060 1.19645
290 -2.0592 0.80308
291 -2.0027 0.38006
292 -1.9029 -0.02236
293 -1.8660 -0.06348
294 -1.8217 -0.06915
295 -1.7869 -0.05722
296 -1.6575 -0.01045
297 -1.6298 -0.00622
298 -1.5883 -0.00263
299 -1.5449 -0.00096
300 -1.4907 -0.00023
301 -1.4733 -0.00014
302 -1.3822 -0.00001
303 -1.3775 -0.00001
304 -1.2997 -0.00000
305 -1.1845 -0.00000
306 -1.1438 -0.00000
307 -1.0625 -0.00000
308 -1.0379 -0.00000
309 -0.9417 -0.00000
310 -0.8955 -0.00000
311 -0.8128 -0.00000
312 -0.7014 -0.00000
313 -0.6435 -0.00000
314 -0.5913 -0.00000
315 -0.5139 -0.00000
316 -0.4544 -0.00000
317 -0.3957 -0.00000
318 -0.3167 -0.00000
319 -0.2873 -0.00000
320 -0.2163 -0.00000
321 -0.1639 -0.00000
322 -0.1366 -0.00000
323 -0.0914 -0.00000
324 -0.0251 -0.00000
325 0.0260 -0.00000
326 0.0416 -0.00000
327 0.0758 -0.00000
328 0.1221 -0.00000
329 0.1544 -0.00000
330 0.2069 -0.00000
331 0.2185 -0.00000
332 0.2738 -0.00000
333 0.3108 -0.00000
334 0.3260 -0.00000
335 0.3637 -0.00000
336 0.3918 -0.00000
337 0.4536 -0.00000
338 0.4700 -0.00000
339 0.5408 -0.00000
340 0.5539 -0.00000
341 0.6013 -0.00000
342 0.6360 -0.00000
343 0.6571 -0.00000
344 0.6708 -0.00000
345 0.7056 -0.00000
346 0.7656 -0.00000
347 0.7947 -0.00000
348 0.8182 -0.00000
349 0.8434 -0.00000
350 0.8794 -0.00000
351 0.9150 -0.00000
352 0.9435 -0.00000
353 0.9914 -0.00000
354 1.0304 -0.00000
355 1.0626 -0.00000
356 1.0867 -0.00000
357 1.1157 -0.00000
358 1.1707 -0.00000
359 1.1886 -0.00000
360 1.2290 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.485 27.191 0.003 0.019 0.002 0.005 0.035 0.003
27.191 37.951 0.004 0.026 0.002 0.007 0.049 0.004
0.003 0.004 4.330 -0.000 -0.002 8.077 0.000 -0.003
0.019 0.026 -0.000 4.328 0.000 0.000 8.073 0.001
0.002 0.002 -0.002 0.000 4.325 -0.003 0.001 8.068
0.005 0.007 8.077 0.000 -0.003 15.077 0.000 -0.006
0.035 0.049 0.000 8.073 0.001 0.000 15.069 0.001
0.003 0.004 -0.003 0.001 8.068 -0.006 0.001 15.061
total augmentation occupancy for first ion, spin component: 1
7.246 -3.398 -1.294 1.995 0.236 0.495 -0.776 -0.095
-3.398 1.910 0.852 -1.538 -0.139 -0.294 0.532 0.056
-1.294 0.852 3.050 -0.646 -0.563 -0.874 0.214 0.285
1.995 -1.538 -0.646 4.056 -0.080 0.207 -1.192 0.044
0.236 -0.139 -0.563 -0.080 3.379 0.287 0.046 -0.861
0.495 -0.294 -0.874 0.207 0.287 0.275 -0.073 -0.113
-0.776 0.532 0.214 -1.192 0.046 -0.073 0.374 -0.017
-0.095 0.056 0.285 0.044 -0.861 -0.113 -0.017 0.246
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185405.88111183842.22743************ -4.47041 97.11815 -30.57210
Hartree189598.50054188468.57234************ -113.83894 44.22190 59.46338
E(xc) -2233.09085 -2230.21881 -2230.15811 -1.38286 -0.11264 -0.44603
Local ************************372985.29993 73.18905 -132.04157 -47.99798
n-local 2003.69913 1882.91221 1939.96784 41.15434 1.88310 -0.09668
augment -162.85183 -150.34543 -171.52844 -5.62860 -0.33302 1.17095
Kinetic 7518.89766 7421.21234 7426.41524 19.16598 -1.98884 34.07507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.8344593 -3.5699255 2.0371212 8.1885594 8.7470714 15.5966051
in kB 3.4364953 -0.7287452 0.4158469 1.6715681 1.7855798 3.1838064
external PRESSURE = 1.0411990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.458E+01 -.497E+02 0.185E+03 -.439E+01 0.479E+02 -.191E+03 -.966E+00 0.194E+01 0.535E+01 -.251E-04 -.699E-04 -.300E-03
-.102E+02 0.186E+02 0.166E+03 0.100E+02 -.176E+02 -.175E+03 0.539E-02 -.216E+01 0.933E+01 0.146E-04 0.307E-04 -.240E-04
0.754E+00 -.430E+01 0.410E+03 -.604E+00 0.427E+01 -.412E+03 -.849E-01 0.381E-01 0.159E+01 -.237E-04 -.157E-04 -.174E-03
0.290E+01 -.182E+01 0.413E+03 -.301E+01 0.203E+01 -.414E+03 0.698E-01 -.651E-01 0.130E+01 0.189E-04 -.128E-03 -.152E-03
0.166E+01 0.225E+01 0.297E+03 -.127E+01 -.208E+01 -.296E+03 -.134E+00 -.594E+00 -.659E+00 0.786E-06 -.173E-03 -.134E-03
0.199E+01 -.520E+01 0.161E+03 -.257E+01 0.603E+01 -.169E+03 0.664E-01 -.183E+01 0.658E+01 -.610E-04 0.101E-03 0.639E-05
0.133E+01 -.248E+01 0.519E+03 -.131E+01 0.250E+01 -.522E+03 0.106E-01 -.447E-01 0.258E+01 -.174E-05 -.752E-04 -.802E-05
-.460E+01 -.635E+02 0.189E+03 0.462E+01 0.622E+02 -.195E+03 -.294E-01 0.119E+01 0.683E+01 0.453E-04 0.394E-03 -.701E-04
-.789E+01 -.212E+01 0.427E+03 0.778E+01 0.205E+01 -.428E+03 0.149E+00 0.162E+00 0.155E+01 0.367E-04 0.299E-03 -.110E-03
0.236E+01 -.532E+01 0.417E+03 -.222E+01 0.513E+01 -.418E+03 -.168E+00 0.248E+00 0.109E+01 0.235E-05 0.211E-03 -.162E-03
-.424E+01 -.105E+02 0.290E+03 0.346E+01 0.101E+02 -.290E+03 0.844E+00 0.195E+00 0.582E-01 -.471E-04 0.126E-03 -.252E-03
0.811E+01 -.577E+01 0.167E+03 -.794E+01 0.485E+01 -.175E+03 -.428E+00 0.910E+00 0.709E+01 0.331E-04 0.549E-04 -.112E-03
-.199E+01 -.274E+01 0.525E+03 0.227E+01 0.248E+01 -.527E+03 -.200E+00 0.113E+00 0.228E+01 0.696E-05 0.274E-03 -.396E-04
-.501E+02 0.254E+02 0.230E+03 0.504E+02 -.265E+02 -.238E+03 -.119E+01 0.114E+01 0.815E+01 0.169E-03 0.149E-03 0.626E-05
-.194E+01 0.700E+01 0.428E+03 0.182E+01 -.689E+01 -.429E+03 -.462E-01 -.402E+00 0.744E+00 0.379E-04 0.341E-04 0.458E-04
-.616E+01 0.317E+01 0.416E+03 0.634E+01 -.327E+01 -.418E+03 -.193E+00 0.242E-01 0.137E+01 0.459E-04 0.128E-03 0.202E-04
-.200E+02 0.485E+01 0.301E+03 0.196E+02 -.499E+01 -.301E+03 0.507E+00 0.233E+00 0.120E+00 0.336E-04 0.185E-03 -.686E-04
-.412E+02 -.184E+01 0.204E+03 0.408E+02 -.472E+00 -.209E+03 0.628E-01 0.255E+01 0.488E+01 -.720E-04 0.127E-03 -.272E-03
-.359E+01 0.344E+01 0.527E+03 0.342E+01 -.378E+01 -.529E+03 0.110E+00 0.359E+00 0.241E+01 0.489E-04 0.704E-04 -.785E-04
0.283E+01 0.547E+02 0.197E+03 -.242E+01 -.531E+02 -.205E+03 -.604E+00 0.949E-01 0.975E+01 0.536E-04 -.328E-03 0.409E-04
0.189E+01 0.275E+01 0.414E+03 -.196E+01 -.275E+01 -.415E+03 -.118E+00 -.234E+00 0.138E+01 -.102E-04 -.308E-03 -.248E-04
-.268E+01 0.725E+01 0.413E+03 0.266E+01 -.690E+01 -.414E+03 0.165E+00 -.218E+00 0.946E+00 0.274E-04 -.270E-03 -.408E-05
-.618E+01 0.175E+02 0.313E+03 0.582E+01 -.176E+02 -.311E+03 0.570E+00 -.222E+00 -.198E+01 0.418E-04 -.161E-03 0.416E-04
-.931E-01 0.366E+01 0.521E+03 0.679E-01 -.331E+01 -.523E+03 0.586E-01 -.428E+00 0.256E+01 0.234E-04 -.300E-03 -.442E-04
-.409E+01 -.384E+01 0.413E+03 0.421E+01 0.354E+01 -.414E+03 -.174E-01 0.311E+00 0.139E+01 0.721E-05 -.226E-03 -.132E-03
-.651E+01 -.519E+01 0.291E+03 0.598E+01 0.493E+01 -.291E+03 0.320E+00 0.834E+00 0.420E+00 -.644E-05 -.229E-03 -.125E-03
0.207E+01 -.194E+00 0.407E+03 -.195E+01 0.733E-01 -.408E+03 -.180E+00 0.820E-01 0.979E+00 -.193E-04 -.269E-03 -.997E-04
-.104E+02 -.228E+02 0.178E+03 0.107E+02 0.209E+02 -.183E+03 -.157E+01 0.243E+01 0.480E+01 0.974E-05 -.105E-03 -.159E-03
-.118E+01 -.151E+01 0.517E+03 0.141E+01 0.109E+01 -.520E+03 -.199E+00 0.372E+00 0.230E+01 -.111E-04 -.245E-03 -.344E-04
0.346E+02 -.278E+02 0.173E+03 -.318E+02 0.277E+02 -.182E+03 -.299E+01 0.571E+00 0.843E+01 -.904E-04 -.975E-04 -.444E-03
-.985E-01 -.227E+01 0.521E+03 0.798E-01 0.229E+01 -.523E+03 -.155E-01 -.223E-01 0.276E+01 0.293E-04 -.196E-03 -.699E-05
0.450E+01 -.101E+02 0.425E+03 -.445E+01 0.988E+01 -.426E+03 -.712E-01 0.513E-01 0.136E+01 0.351E-04 0.178E-03 -.166E-03
0.107E+02 -.132E+02 0.295E+03 -.102E+02 0.134E+02 -.296E+03 -.510E+00 -.372E-01 0.860E+00 0.633E-04 0.318E-04 -.290E-03
-.484E+01 -.109E+02 0.417E+03 0.488E+01 0.106E+02 -.418E+03 -.134E+00 0.241E+00 0.832E+00 -.238E-04 0.979E-04 -.161E-03
-.110E+02 -.916E+01 0.298E+03 0.100E+02 0.879E+01 -.297E+03 0.104E+01 0.443E+00 -.864E+00 -.140E-05 -.747E-04 -.290E-03
-.115E+02 -.292E+02 0.214E+03 0.109E+02 0.276E+02 -.219E+03 0.421E+00 0.483E+00 0.466E+01 -.240E-03 0.400E-03 -.233E-04
-.401E+00 -.681E+01 0.526E+03 0.504E+00 0.633E+01 -.529E+03 -.766E-01 0.481E+00 0.254E+01 -.125E-04 0.148E-03 -.228E-04
0.775E+01 0.175E+02 0.220E+03 -.966E+01 -.158E+02 -.225E+03 0.177E+01 -.184E+01 0.631E+01 -.178E-04 0.879E-04 -.834E-04
0.325E+01 -.442E+01 0.525E+03 -.319E+01 0.433E+01 -.528E+03 -.121E+00 0.141E+00 0.256E+01 0.240E-04 0.197E-03 -.331E-04
0.539E+01 0.405E+01 0.418E+03 -.552E+01 -.397E+01 -.419E+03 0.103E-01 -.183E+00 0.137E+01 0.113E-04 0.229E-03 -.978E-05
0.160E+02 0.314E+01 0.307E+03 -.144E+02 -.227E+01 -.306E+03 -.168E+01 -.605E+00 -.697E+00 0.407E-04 0.176E-03 -.132E-03
0.411E+01 0.154E+01 0.433E+03 -.404E+01 -.106E+01 -.434E+03 -.230E-01 -.388E+00 0.105E+01 -.545E-04 0.289E-03 -.392E-04
0.539E+01 -.509E+01 0.327E+03 -.536E+01 0.505E+01 -.326E+03 0.281E+00 -.534E+00 -.197E+01 -.770E-05 0.238E-03 -.141E-03
0.145E+02 0.778E+01 0.201E+03 -.158E+02 -.490E+01 -.207E+03 0.663E+00 -.535E+01 0.252E+01 0.245E-04 0.129E-03 -.479E-03
0.375E+01 0.165E+01 0.528E+03 -.369E+01 -.166E+01 -.531E+03 -.364E-01 -.492E-01 0.235E+01 -.299E-04 0.278E-03 -.607E-04
0.134E+02 0.135E+02 0.205E+03 -.129E+02 -.106E+02 -.210E+03 -.632E+00 -.461E+01 0.531E+01 0.358E-04 0.917E-04 -.104E-03
-.193E-01 0.220E+01 0.522E+03 0.875E-01 -.224E+01 -.525E+03 -.110E+00 0.152E+00 0.271E+01 0.210E-04 0.194E-03 -.513E-04
-.173E+01 0.606E+01 0.412E+03 0.179E+01 -.624E+01 -.413E+03 -.527E-01 0.253E+00 0.154E+01 -.237E-04 -.184E-03 -.113E-04
-.435E+01 0.402E+01 0.296E+03 0.472E+01 -.388E+01 -.295E+03 -.503E+00 0.352E+00 0.348E+00 -.123E-05 -.137E-04 -.161E-04
0.632E+01 0.722E+01 0.417E+03 -.640E+01 -.711E+01 -.418E+03 0.210E-01 -.957E-01 0.126E+01 -.679E-04 -.723E-04 0.532E-04
0.864E+01 0.455E+01 0.299E+03 -.893E+01 -.472E+01 -.299E+03 0.433E+00 -.112E+00 -.336E+00 -.171E-04 0.109E-03 0.172E-04
-.566E+01 -.552E+01 0.171E+03 0.490E+01 0.500E+01 -.177E+03 0.545E+00 0.102E+01 0.488E+01 0.582E-04 -.218E-03 0.780E-05
0.123E+01 0.409E+01 0.520E+03 -.123E+01 -.421E+01 -.523E+03 0.449E-01 0.110E-01 0.259E+01 -.329E-04 -.138E-03 -.721E-04
0.666E+01 0.338E+02 0.167E+03 -.468E+01 -.328E+02 -.174E+03 -.117E+01 -.119E+01 0.718E+01 -.191E-04 -.232E-03 -.150E-03
-.204E+01 0.409E+01 0.520E+03 0.210E+01 -.415E+01 -.523E+03 -.114E+00 0.959E-01 0.262E+01 0.240E-04 -.238E-03 -.619E-04
-.242E+01 0.824E+01 0.286E+03 0.175E+01 -.860E+01 -.286E+03 0.695E+00 0.151E+00 -.554E+00 -.166E-04 -.251E-03 -.105E-03
0.167E+01 0.144E+01 0.518E+03 -.183E+01 -.114E+01 -.521E+03 0.128E+00 -.255E+00 0.243E+01 -.266E-04 -.297E-03 -.414E-04
0.102E+02 -.394E+01 0.292E+03 -.895E+01 0.471E+01 -.292E+03 -.127E+01 -.224E+00 -.635E-01 -.901E-05 -.132E-03 -.208E-03
-.160E+01 -.529E+01 0.520E+03 0.153E+01 0.520E+01 -.523E+03 -.270E-01 0.149E+00 0.257E+01 -.189E-04 0.270E-04 -.179E-04
-.714E+01 -.225E+02 0.315E+03 0.727E+01 0.227E+02 -.314E+03 -.618E+00 0.807E+00 -.702E+00 -.335E-04 0.229E-03 -.229E-03
-.211E+01 -.837E+00 0.531E+03 0.208E+01 0.118E+01 -.534E+03 -.221E-01 -.309E+00 0.290E+01 -.161E-04 0.317E-03 -.657E-04
0.807E+01 0.149E+02 0.328E+03 -.614E+01 -.146E+02 -.329E+03 -.173E+01 -.472E+00 0.196E+00 -.642E-04 0.183E-03 -.313E-04
0.220E+01 0.547E+01 0.527E+03 -.220E+01 -.492E+01 -.529E+03 -.783E-02 -.471E+00 0.217E+01 -.264E-04 -.801E-05 -.847E-04
0.137E+02 0.114E+02 0.296E+03 -.121E+02 -.108E+02 -.296E+03 -.144E+01 -.733E+00 -.533E-01 0.101E-04 -.218E-03 0.222E-04
-.240E+02 0.510E+02 -.394E+03 0.251E+02 -.708E+02 0.406E+03 -.613E+00 0.195E+02 -.119E+02 0.102E-03 -.212E-03 -.375E-03
0.483E+02 -.302E+02 -.450E+03 -.722E+02 0.370E+02 0.439E+03 0.236E+02 -.739E+01 0.118E+02 -.247E-04 -.181E-03 -.615E-03
-.568E+02 0.381E+02 -.338E+03 0.641E+02 -.456E+02 0.346E+03 -.723E+01 0.753E+01 -.879E+01 -.466E-05 -.281E-03 -.374E-03
0.518E+02 0.659E+02 -.207E+03 -.604E+02 -.656E+02 0.199E+03 0.847E+01 -.334E+00 0.752E+01 0.711E-04 -.684E-04 -.240E-03
-.204E+01 0.723E+01 -.428E+03 0.762E+01 -.291E+00 0.445E+03 -.623E+01 -.689E+01 -.161E+02 0.204E-03 -.229E-03 -.210E-03
-.330E+02 0.566E+02 -.438E+03 0.383E+02 -.758E+02 0.427E+03 -.589E+01 0.194E+02 0.112E+02 -.224E-04 0.335E-04 -.401E-03
0.233E+02 -.485E+01 -.383E+03 -.327E+02 0.601E+01 0.393E+03 0.950E+01 -.379E+00 -.104E+02 0.117E-04 0.818E-04 -.325E-03
-.420E+02 -.715E+02 -.280E+03 0.604E+02 0.872E+02 0.286E+03 -.186E+02 -.152E+02 -.654E+01 0.118E-04 0.127E-03 -.295E-03
-.274E+02 0.686E+02 -.885E+02 0.267E+02 -.900E+02 0.832E+02 0.131E+01 0.215E+02 0.563E+01 -.791E-04 0.395E-03 -.325E-03
-.492E+01 -.794E+02 -.368E+03 -.481E+01 0.867E+02 0.374E+03 0.987E+01 -.824E+01 -.667E+01 -.139E-03 0.326E-03 -.317E-03
-.240E+02 -.614E+02 -.374E+03 0.360E+02 0.718E+02 0.357E+03 -.119E+02 -.105E+02 0.168E+02 -.154E-04 0.141E-03 -.311E-03
0.425E+01 0.213E+02 -.214E+03 -.124E+01 -.251E+02 0.213E+03 -.298E+01 0.403E+01 0.120E+01 -.893E-05 -.688E-04 -.354E-03
0.350E+02 -.484E+02 -.190E+03 -.409E+02 0.506E+02 0.191E+03 0.572E+01 -.154E+01 -.864E+00 -.365E-04 0.781E-04 -.581E-03
-.277E+02 -.503E+02 -.306E+03 0.312E+02 0.532E+02 0.312E+03 -.286E+01 -.314E+01 -.540E+01 0.646E-04 -.442E-04 -.669E-03
-.477E+02 -.100E+03 -.437E+03 0.624E+02 0.112E+03 0.428E+03 -.145E+02 -.114E+02 0.987E+01 0.163E-03 0.201E-03 -.517E-03
-.292E+02 0.659E+02 -.128E+03 0.324E+02 -.873E+02 0.127E+03 -.310E+01 0.207E+02 0.119E+01 -.979E-04 0.231E-04 -.449E-03
0.487E+02 0.832E+01 -.455E+03 -.606E+02 -.421E+00 0.446E+03 0.114E+02 -.815E+01 0.964E+01 -.213E-03 -.124E-03 -.419E-03
-.179E+02 -.497E+02 -.276E+03 0.335E+02 0.574E+02 0.267E+03 -.160E+02 -.766E+01 0.858E+01 0.158E-03 -.988E-04 -.531E-03
-.701E+02 0.873E+02 -.322E+03 0.768E+02 -.102E+03 0.317E+03 -.595E+01 0.153E+02 0.495E+01 -.346E-04 -.300E-03 -.956E-04
0.469E+02 0.102E+01 -.152E+03 -.659E+02 0.569E+01 0.145E+03 0.187E+02 -.709E+01 0.677E+01 0.394E-04 -.832E-04 -.175E-03
-.514E+02 0.525E+02 -.238E+03 0.640E+02 -.630E+02 0.241E+03 -.130E+02 0.109E+02 -.299E+01 -.213E-03 -.679E-04 -.307E-03
0.674E+02 0.676E+02 -.741E+02 -.725E+02 -.747E+02 0.696E+02 0.564E+01 0.706E+01 0.494E+01 -.444E-04 0.252E-03 -.144E-03
-.261E+02 -.282E+02 -.133E+03 0.247E+02 0.147E+02 0.135E+03 0.216E+01 0.138E+02 -.168E+01 -.555E-04 0.283E-03 -.336E-03
-.172E+03 -.230E+02 -.283E+03 0.194E+03 0.322E+02 0.283E+03 -.202E+02 -.110E+02 -.178E+01 0.383E-04 0.174E-03 -.192E-03
-.446E+01 0.729E+02 -.395E+03 0.585E+00 -.898E+02 0.379E+03 0.335E+01 0.164E+02 0.173E+02 0.741E-04 -.195E-03 -.301E-03
0.874E+02 0.120E+01 -.381E+03 -.107E+03 0.561E+01 0.399E+03 0.203E+02 -.617E+01 -.176E+02 0.281E-03 0.130E-03 -.536E-03
0.624E+02 0.965E+02 -.219E+03 -.642E+02 -.116E+03 0.218E+03 0.184E+01 0.201E+02 0.881E+00 0.601E-04 0.218E-04 -.371E-03
0.681E+02 -.109E+03 -.136E+03 -.817E+02 0.121E+03 0.136E+03 0.133E+02 -.116E+02 -.911E+00 0.987E-04 0.126E-03 -.567E-03
-.172E+02 -.229E+02 -.291E+03 0.266E+02 0.352E+02 0.283E+03 -.935E+01 -.121E+02 0.820E+01 -.138E-04 0.121E-03 -.388E-03
0.109E+02 0.227E+02 -.442E+03 -.110E+02 -.371E+02 0.453E+03 0.140E+01 0.141E+02 -.117E+02 -.201E-03 0.708E-04 -.256E-03
0.245E+02 -.129E+02 -.372E+03 -.418E+02 0.188E+02 0.358E+03 0.172E+02 -.591E+01 0.137E+02 -.203E-03 0.104E-03 -.432E-03
0.256E+02 -.511E+02 -.391E+03 -.156E+02 0.595E+02 0.388E+03 -.109E+02 -.818E+01 0.358E+01 0.432E-04 0.558E-04 -.725E-03
-.270E+01 -.162E+02 -.169E+03 0.307E+01 0.222E+02 0.166E+03 -.140E+01 -.697E+01 0.223E+01 0.960E-04 -.131E-03 -.152E-03
0.761E+02 0.625E+02 -.365E+03 -.891E+02 -.569E+02 0.360E+03 0.124E+02 -.630E+01 0.531E+01 -.123E-04 -.260E-03 -.934E-04
0.384E+01 -.462E+02 -.389E+03 0.268E+01 0.593E+02 0.397E+03 -.690E+01 -.133E+02 -.802E+01 -.117E-03 -.591E-04 -.245E-03
-.784E+01 -.311E+02 -.584E+02 0.164E+02 0.413E+02 0.558E+02 -.929E+01 -.973E+01 0.177E+01 -.104E-04 -.132E-03 0.419E-04
-.709E+02 0.184E+03 -.669E+03 0.778E+02 -.215E+03 0.658E+03 -.705E+01 0.292E+02 0.111E+02 -.191E-03 0.161E-03 0.267E-03
0.611E+01 0.113E+02 -.342E+03 -.777E+01 -.908E+01 0.340E+03 0.190E+01 -.181E+01 0.139E+01 0.823E-04 -.142E-03 -.115E-03
-.232E+02 -.147E+02 -.373E+03 0.211E+02 0.103E+02 0.367E+03 0.299E+01 0.453E+01 0.613E+01 -.935E-06 0.103E-03 -.141E-03
0.915E+01 -.123E+02 -.386E+03 -.588E+01 0.948E+01 0.382E+03 -.385E+01 0.313E+01 0.409E+01 -.134E-03 0.317E-03 0.521E-04
-.148E+02 0.189E+02 -.366E+03 0.154E+02 -.166E+02 0.362E+03 -.330E+00 -.262E+01 0.362E+01 0.140E-04 -.807E-04 -.177E-03
0.159E+02 -.372E+02 -.372E+03 -.107E+02 0.356E+02 0.368E+03 -.553E+01 0.200E+01 0.458E+01 0.121E-05 -.173E-03 -.287E-03
0.923E+01 -.303E+01 -.395E+03 -.107E+02 0.496E+01 0.394E+03 0.185E+01 -.186E+01 0.141E+01 0.184E-03 0.348E-04 -.191E-03
0.968E+01 0.245E+02 -.310E+03 -.654E+01 -.214E+02 0.305E+03 -.303E+01 -.298E+01 0.420E+01 0.638E-04 0.711E-04 -.199E-03
-.864E+01 -.687E+01 -.415E+03 0.761E+01 0.513E+01 0.412E+03 0.159E+01 0.132E+01 0.359E+01 -.104E-03 -.235E-03 -.164E-04
-.293E+01 0.145E+02 -.364E+03 0.165E+01 -.165E+02 0.363E+03 0.126E+01 0.228E+01 0.623E+00 -.219E-03 -.545E-04 0.429E-04
-.520E+01 0.278E+02 -.320E+03 0.121E+02 -.307E+02 0.311E+03 -.678E+01 0.341E+01 0.946E+01 -.410E-04 0.126E-03 -.781E-04
-.181E+02 -.904E+02 -.279E+03 0.216E+02 0.837E+02 0.279E+03 -.478E+01 0.836E+01 0.564E+00 0.935E-04 0.220E-04 -.244E-04
-.369E+02 0.116E+02 -.322E+03 0.359E+02 -.889E+01 0.322E+03 0.136E+01 -.297E+01 0.269E+00 -.220E-04 0.132E-03 -.422E-04
-.221E+02 0.129E+02 -.343E+03 0.172E+02 -.192E+02 0.338E+03 0.624E+01 0.632E+01 0.502E+01 -.499E-04 -.297E-03 0.609E-04
0.390E+02 0.177E+02 -.198E+03 -.373E+02 -.146E+02 0.204E+03 -.197E+01 -.257E+01 -.527E+01 0.775E-04 0.265E-03 -.487E-04
0.358E+02 -.367E+02 -.411E+03 -.355E+02 0.371E+02 0.410E+03 -.161E+00 -.541E+00 0.406E+00 -.121E-04 -.249E-05 -.212E-03
0.180E+02 -.913E+01 -.292E+03 -.184E+02 0.996E+01 0.290E+03 0.471E+00 -.116E+01 0.213E+01 0.163E-03 0.349E-04 -.382E-03
-.664E+01 -.264E+01 -.370E+03 0.761E+01 0.687E+01 0.364E+03 -.381E+00 -.439E+01 0.667E+01 -.185E-03 -.221E-04 -.222E-03
-.232E+02 0.105E+01 -.402E+03 0.210E+02 -.444E+01 0.400E+03 0.315E+01 0.406E+01 0.254E+01 -.158E-03 -.272E-04 -.534E-04
0.753E+01 0.163E+02 -.311E+03 -.813E+01 -.143E+02 0.310E+03 0.176E+01 -.102E+01 0.258E+01 -.125E-03 -.731E-04 -.772E-04
0.287E+01 0.215E+01 -.433E+03 -.468E+01 0.919E-01 0.430E+03 0.198E+01 -.298E+01 0.284E+01 0.233E-04 -.202E-03 0.976E-04
-.192E+02 -.133E+01 -.368E+03 0.169E+02 -.127E+01 0.364E+03 0.320E+01 0.374E+01 0.493E+01 0.146E-03 -.848E-04 -.189E-03
0.206E+02 0.863E+01 -.427E+03 -.180E+02 -.107E+02 0.422E+03 -.317E+01 0.239E+01 0.472E+01 0.113E-03 -.296E-04 -.109E-03
-.136E+00 0.154E+02 -.374E+03 0.171E+01 -.104E+02 0.369E+03 -.160E+01 -.549E+01 0.457E+01 0.757E-04 -.962E-04 -.101E-03
0.948E+01 -.211E+02 -.338E+03 -.117E+02 0.220E+02 0.336E+03 0.116E+01 0.192E+00 0.149E+01 0.123E-04 -.118E-03 -.168E-03
-.463E+01 -.405E+00 -.261E+03 0.464E+01 0.397E+00 0.261E+03 -.123E-01 0.738E-02 -.119E+00 0.832E-04 0.302E-03 -.385E-04
0.126E+03 -.237E+02 -.567E+03 -.125E+03 0.235E+02 0.567E+03 -.913E-01 0.388E+00 0.884E+00 0.334E-03 -.327E-06 0.235E-03
0.239E+02 -.598E+02 -.558E+03 -.255E+02 0.634E+02 0.565E+03 0.162E+01 -.154E+01 -.483E+01 0.548E-04 0.872E-04 0.454E-03
-.925E+02 0.721E+01 -.622E+03 0.938E+02 -.915E+01 0.619E+03 0.676E+00 -.204E+01 -.304E+01 0.328E-03 0.106E-03 0.759E-03
0.435E+02 -.299E+02 -.666E+02 -.481E+02 0.328E+02 0.667E+02 0.458E+01 -.300E+01 -.130E+00 0.130E-03 0.282E-04 -.866E-05
0.987E+01 0.504E+02 -.768E+02 -.110E+02 -.554E+02 0.785E+02 0.111E+01 0.510E+01 -.168E+01 0.343E-05 0.790E-04 -.254E-04
-.213E+02 0.121E+01 -.299E+02 0.232E+02 -.135E+01 0.249E+02 -.197E+01 0.139E+00 0.509E+01 -.107E-04 0.123E-03 0.111E-03
0.485E+02 0.512E+02 -.151E+03 -.514E+02 -.566E+02 0.152E+03 0.283E+01 0.482E+01 -.123E+01 0.109E-03 0.175E-04 0.578E-04
0.540E+02 -.384E+02 -.117E+03 -.573E+02 0.413E+02 0.114E+03 0.369E+01 -.302E+01 0.250E+01 0.913E-04 -.296E-04 0.423E-04
0.192E+02 -.376E+02 -.182E+03 -.186E+02 0.400E+02 0.187E+03 -.238E+00 -.269E+01 -.462E+01 0.118E-03 -.121E-04 0.753E-04
-.927E+01 -.750E+02 -.118E+03 0.995E+01 0.795E+02 0.117E+03 -.512E+00 -.454E+01 0.127E+01 0.122E-04 -.188E-05 0.887E-04
0.278E+02 0.123E+02 -.118E+03 -.278E+02 -.127E+02 0.120E+03 -.408E+00 0.455E+00 -.237E+01 0.323E-04 0.310E-04 0.221E-04
-.369E+02 -.222E+02 -.880E+02 0.406E+02 0.244E+02 0.913E+02 -.373E+01 -.224E+01 -.335E+01 -.449E-04 0.632E-04 -.102E-03
-.287E+02 -.570E+02 -.167E+03 0.315E+02 0.673E+02 0.173E+03 -.185E+01 -.643E+01 -.343E+01 0.129E-03 0.655E-04 0.252E-03
0.167E+02 0.516E+02 -.174E+03 -.209E+02 -.577E+02 0.179E+03 0.327E+01 0.475E+01 -.319E+01 0.867E-04 -.137E-04 0.211E-03
-.624E+02 0.281E+02 -.133E+03 0.643E+02 -.288E+02 0.132E+03 -.345E+01 0.203E+01 0.144E+01 -.826E-05 0.620E-04 0.221E-03
-----------------------------------------------------------------------------------------------
0.153E+02 -.386E+02 -.265E+03 -.114E-12 -.242E-12 0.793E-11 -.155E+02 0.387E+02 0.265E+03 0.113E-02 0.128E-02 -.185E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.776786 0.106081 -0.280400
-2.39143 18.28492 10.79530 -0.158264 -1.166184 0.519820
8.90215 15.88120 8.06106 0.065853 0.008718 0.050578
0.13751 17.08306 8.06106 -0.040708 0.147639 -0.023001
-0.53805 18.88584 9.42818 0.257381 -0.421029 -0.020321
-1.04031 14.67935 10.79530 -0.510326 -1.002358 -1.325645
-1.71587 16.48213 6.69394 0.026883 -0.018147 -0.107443
7.72433 13.47749 10.79530 -0.008622 -0.173517 0.401702
6.54652 11.07378 8.06106 0.043926 0.093740 0.057952
10.25328 12.27563 8.06106 -0.017649 0.057470 -0.117725
9.57771 14.07842 9.42818 0.071147 -0.257883 0.431305
9.07546 9.87192 10.79530 -0.262603 -0.006454 -0.234227
8.39990 11.67470 6.69394 0.077448 -0.144498 -0.032919
5.36870 8.67006 10.79530 -0.917314 0.000491 -0.605591
4.19088 6.26635 8.06106 -0.170624 -0.294430 -0.171528
7.89764 7.46821 8.06106 -0.011156 -0.080509 0.039521
7.22208 9.27099 9.42818 0.090755 0.089286 0.408375
6.71982 5.06449 10.79530 -0.285936 0.242662 -0.712657
6.04426 6.86728 6.69394 -0.059907 0.020409 0.016833
3.01306 3.86264 10.79530 -0.192952 1.700188 2.226042
1.83524 1.45892 8.06106 -0.181682 -0.238666 0.060516
5.54200 2.66078 8.06106 0.151292 0.131567 -0.022362
4.86644 4.46357 9.42818 0.205087 -0.257726 -0.391030
3.68862 2.05985 6.69394 0.034594 -0.072427 -0.026744
3.84427 18.28492 8.06106 0.101518 0.013021 0.003090
6.21756 0.85800 9.42818 -0.201079 0.575705 0.260125
10.59988 0.25707 8.06106 -0.062870 -0.039499 -0.150093
6.37321 17.08306 10.79530 -1.282365 0.560761 -0.891994
5.69765 18.88584 6.69394 0.026820 -0.048977 -0.027338
2.66645 15.88120 10.79530 -0.195115 0.491146 -0.153982
1.99089 17.68399 6.69394 -0.033137 0.002701 -0.131714
1.48863 13.47749 8.06106 -0.011378 -0.127522 0.021253
0.81307 15.28027 9.42818 -0.037241 0.141013 0.315568
5.19539 14.67935 8.06106 -0.093449 -0.064603 -0.078817
4.51983 16.48213 9.42818 0.031514 0.075565 -0.107382
4.01758 12.27563 10.79530 -0.167622 -1.121427 -0.386283
3.34201 14.07842 6.69394 0.028005 0.002983 -0.090785
0.31082 11.07378 10.79530 -0.138359 -0.139389 0.943558
-0.36475 12.87656 6.69394 -0.051403 0.055595 -0.085267
-0.86700 8.67006 8.06106 -0.117741 -0.105411 0.002639
-1.54256 10.47285 9.42818 -0.023849 0.265108 0.023634
2.83976 9.87192 8.06106 0.055010 0.098747 0.031686
2.16420 11.67470 9.42818 0.309411 -0.569705 -0.461007
1.66194 7.46821 10.79530 -0.701227 -2.467617 -3.424619
0.98638 9.27099 6.69394 0.027164 -0.065946 -0.014951
10.42658 6.26635 10.79530 -0.119927 -1.728933 0.234992
9.75102 8.06914 6.69394 -0.040503 0.111077 -0.140133
9.24876 3.86264 8.06106 0.009654 0.073493 0.022490
8.57320 5.66542 9.42818 -0.135112 0.492033 0.522098
0.48412 5.06449 8.06106 -0.058746 0.010776 -0.071104
-0.19144 6.86728 9.42818 0.144969 -0.277382 0.383351
11.77770 2.66078 10.79530 -0.212977 0.502115 -1.313125
11.10214 4.46357 6.69394 0.047568 -0.106045 -0.103994
8.07094 1.45892 10.79530 0.811923 -0.146078 -0.109943
7.39538 3.26171 6.69394 -0.061582 0.037518 -0.122225
9.92432 2.05985 9.42818 0.018309 -0.206815 0.314188
-0.01814 0.85800 6.69394 -0.034676 0.042537 -0.106074
8.22659 17.68399 9.42818 -0.003104 0.547581 0.161379
7.04877 15.28027 6.69394 -0.088620 0.055224 -0.065000
5.87095 12.87656 9.42818 -0.492244 0.948720 -0.082958
4.69314 10.47285 6.69394 -0.048246 0.037665 -0.163538
3.51532 8.06914 9.42818 0.208940 -0.175440 -0.526250
2.33750 5.66542 6.69394 -0.004981 0.080074 -0.015948
1.15968 3.26171 9.42818 0.085943 -0.077844 0.277745
6.48619 16.47656 12.37025 0.453558 -0.228506 0.032788
7.53844 19.00420 12.63196 -0.202441 -0.575548 0.836895
8.71901 2.05292 12.25571 0.058619 -0.011451 -0.150418
10.06079 4.75836 12.05386 -0.091047 -0.019313 -0.793160
11.51589 2.42599 12.44324 -0.647412 0.043913 0.299775
8.13619 6.76631 12.71603 -0.608969 0.167359 0.919951
9.24729 9.36509 12.46258 0.094743 0.779799 -0.531204
10.75947 7.12463 12.19403 -0.225626 0.474777 0.022192
7.48120 11.99398 11.68635 0.558020 0.007116 0.266377
8.28057 14.25941 12.32535 0.136450 -0.930902 -0.491370
10.02143 11.97258 12.47666 0.080046 -0.031775 0.639378
9.38684 17.02863 11.94592 0.028132 0.198476 -0.275896
3.11757 13.19946 11.88276 -0.100648 0.725356 0.164908
3.69365 15.79055 12.12603 0.716760 -0.192016 0.318030
5.58095 13.59105 12.56393 0.170602 0.290534 0.579874
2.02296 18.21892 11.68776 0.181514 -0.801789 0.150934
6.37490 1.39361 12.58578 -0.460664 -0.248896 0.737001
4.90571 18.32796 12.15803 -0.374978 0.054600 -0.213237
4.20061 3.68897 12.23276 0.715745 0.241464 0.249657
5.73906 6.09300 11.90051 -0.217094 -0.384041 -0.539890
6.99999 3.96661 12.03380 -0.421833 0.381332 -0.191253
3.94437 8.78143 11.85032 0.526014 -0.025479 0.433644
4.67440 11.10740 11.85214 0.747873 0.319900 0.339119
6.23022 8.85860 12.37109 1.907452 -1.769595 -1.388986
-0.00408 5.16827 12.55280 -0.521290 -0.512646 0.803521
1.25373 7.61404 12.40371 0.416490 0.644945 0.241344
-0.52244 10.10331 12.01388 0.077562 0.304806 0.236668
0.25975 12.51485 11.75392 -0.335467 0.534444 -0.389415
1.78876 10.60717 12.26154 0.026748 0.166073 -0.055133
-1.42667 14.83740 12.48325 1.345196 -0.243510 -0.245640
-0.56078 17.41518 12.40064 -0.129807 0.025446 -0.014970
1.37110 15.15997 12.36375 -0.933652 0.178666 0.291479
0.73184 0.44348 11.82845 -1.037559 -0.956556 -1.639144
1.99618 3.05818 12.33166 -0.587180 -0.729740 0.038247
3.57167 0.76570 12.31261 -0.374531 -0.152989 -0.106837
2.60000 5.47179 11.61867 -0.770605 0.469486 -0.817816
4.73305 8.49270 14.42995 -0.099933 -1.317720 0.430648
9.86329 3.23097 12.99448 0.237532 0.363376 -0.520262
9.42972 7.74068 13.22579 0.857954 0.141084 0.263035
8.56877 12.54759 13.17319 -0.568027 0.329288 -0.275252
7.92462 17.37612 13.07532 0.296522 -0.369879 0.199906
4.10128 14.25785 13.04913 -0.333739 0.440836 0.365941
4.80664 16.83040 13.19893 0.358183 0.070775 -0.016479
3.35433 18.91299 12.73595 0.111040 0.149112 0.090662
7.27810 2.69828 13.32878 0.563046 -0.424006 -0.183418
5.51456 4.55918 13.05783 -0.017835 0.336204 0.155805
6.51757 7.19153 13.01019 0.119123 0.539680 0.392644
4.95273 9.66310 13.17036 -1.237481 1.637142 0.380200
6.02594 11.96377 12.91875 0.415877 -0.252520 -0.420731
1.39772 5.92688 12.98633 1.344998 0.001710 -0.235278
2.38276 9.02531 12.59029 -0.283700 0.528167 1.099324
0.50520 11.19485 13.42256 0.164456 -0.168584 0.004663
1.50502 13.42503 12.64102 0.047144 -0.335688 0.144601
-0.06564 15.91246 13.08411 0.586882 -0.162280 0.257783
0.66006 18.34424 13.21750 0.955862 0.663921 0.169276
1.90440 1.34487 12.75976 1.158971 0.988745 0.734598
2.91967 4.16206 13.47622 0.179979 -0.744065 -0.259941
11.88921 0.74793 13.05689 0.841137 1.132174 1.009039
11.03234 5.59222 13.41256 -0.590226 0.350686 -0.415899
10.59976 10.49125 13.16482 -0.023825 -0.531776 -0.369022
9.45939 15.42897 12.95647 -1.069189 1.099342 0.131758
6.60220 9.21635 22.53015 -0.001808 -0.001211 -0.002881
2.74478 9.45521 16.03063 0.106611 0.176453 0.234473
4.22525 9.30056 15.47566 0.016067 2.109160 1.997268
5.06573 9.08791 16.76098 1.988751 -3.983202 -5.465087
5.68330 9.81708 22.55407 0.031287 -0.020083 -0.002905
6.37980 8.19462 22.86503 0.009153 0.032237 -0.011931
6.99684 9.18876 21.50559 -0.012012 0.000712 0.033063
2.22511 8.53247 16.26087 -0.063734 -0.643020 0.058331
2.01252 10.07404 15.48800 0.320934 -0.052881 -0.402179
2.83221 10.00482 16.98924 0.346972 -0.206357 0.027221
4.37824 10.36483 15.07274 0.164451 -0.052982 0.655194
2.63602 8.82592 14.09282 -0.399925 0.099647 -0.207028
7.34890 9.66514 23.19804 -0.017748 -0.012777 -0.018993
5.29337 9.93236 17.22085 0.917309 3.828901 2.515455
4.54725 8.35883 17.28010 -0.992159 -1.400060 1.850626
6.05066 8.53778 16.37023 -1.548659 1.249051 1.014037
-----------------------------------------------------------------------------------
total drift: -0.155089 0.055386 0.087119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -772.7044888598 eV
energy without entropy= -772.7154977629 energy(sigma->0) = -772.70815849
d Force = 0.1423696E+01[-0.806E+00, 0.365E+01] d Energy = 0.1357769E+01 0.659E-01
d Force = 0.2346732E+03[ 0.248E+03, 0.221E+03] d Ewald = 0.2343571E+03 0.316E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.357769 1 .order -1.423696 -3.652897 0.805506
(g-gl).g = 0.501E+01 g.g = 0.576E+01 gl.gl = 0.587E+01
g(Force) = 0.576E+01 g(Stress)= 0.000E+00 ortho = 0.122E-01
gamma = 0.85354
trial = 0.63293
opt step = 0.50977 (harmonic = 0.51857) maximal distance =0.09801636
next E = -772.783340 (d E = -1.43662)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.1491653E-01 (-0.3685049E+01)
number of electron 577.9999791 magnetization
augmentation part 8.6443110 magnetization
free energy = -0.772689565175E+03 energy without entropy= -0.772702000578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1036271E+00 (-0.1143847E+00)
number of electron 577.9999791 magnetization
augmentation part 8.6490382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
0.7350
free energy = -0.772793192256E+03 energy without entropy= -0.772805909176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.6946806E-02 (-0.2033175E-02)
number of electron 577.9999791 magnetization
augmentation part 8.6445284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
1.2268 1.2268
free energy = -0.772786245450E+03 energy without entropy= -0.772797843249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.7261604E-03 (-0.3092872E-02)
number of electron 577.9999791 magnetization
augmentation part 8.6342868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
1.5115 1.1934 0.4222
free energy = -0.772786971611E+03 energy without entropy= -0.772805018836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.3269856E-02 (-0.3567574E-02)
number of electron 577.9999791 magnetization
augmentation part 8.6329266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
1.8649 1.0141 0.6416 0.2829
free energy = -0.772783701755E+03 energy without entropy= -0.772794112060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.6346574E-03 (-0.4543060E-03)
number of electron 577.9999791 magnetization
augmentation part 8.6361419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0129
2.0083 0.9464 0.9464 0.8883 0.2749
free energy = -0.772783067097E+03 energy without entropy= -0.772795363047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.1998763E-04 (-0.1630221E-03)
number of electron 577.9999791 magnetization
augmentation part 8.6368821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9928
2.1767 1.1302 1.1302 0.7861 0.4562 0.2775
free energy = -0.772783047110E+03 energy without entropy= -0.772795046973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.2863952E-04 (-0.1180784E-03)
number of electron 577.9999791 magnetization
augmentation part 8.6363552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
2.3066 1.1630 1.1630 0.7733 0.7733 0.2762 0.4094
free energy = -0.772783018470E+03 energy without entropy= -0.772795244492E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.9569412E-05 (-0.1275131E-04)
number of electron 577.9999791 magnetization
augmentation part 8.6373812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9906
2.3265 1.1323 1.1323 1.0100 1.0100 0.6296 0.2756 0.4087
free energy = -0.772783008901E+03 energy without entropy= -0.772795128015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.1113766E-04 (-0.1384572E-04)
number of electron 577.9999791 magnetization
augmentation part 8.6384745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
2.3778 1.2971 1.2971 0.9333 0.9333 0.7271 0.7271 0.2757 0.4340
free energy = -0.772782997763E+03 energy without entropy= -0.772795102834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.6682447E-05 (-0.6947339E-05)
number of electron 577.9999791 magnetization
augmentation part 8.6384745 magnetization
free energy = -0.772783004446E+03 energy without entropy= -0.772795145526E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6021 2 -92.7511 3 -91.1171 4 -91.0238 5 -91.1922
6 -92.9436 7 -91.2069 8 -92.6141 9 -91.1090 10 -91.0302
11 -91.3288 12 -92.8306 13 -91.2765 14 -93.0899 15 -91.0032
16 -91.0657 17 -91.4125 18 -92.5855 19 -91.2650 20 -92.6287
21 -91.0364 22 -90.9384 23 -91.0196 24 -91.2465 25 -91.0618
26 -91.4145 27 -91.0120 28 -92.7618 29 -91.2513 30 -93.0628
31 -91.1744 32 -91.0834 33 -91.5921 34 -90.9206 35 -91.2309
36 -92.4346 37 -91.2312 38 -92.4556 39 -91.2285 40 -91.0839
41 -91.2710 42 -90.9531 43 -91.0586 44 -92.8035 45 -91.2954
46 -92.5862 47 -91.2392 48 -91.1045 49 -91.3429 50 -91.0521
51 -91.2493 52 -92.8185 53 -91.2331 54 -92.8163 55 -91.2295
56 -91.2903 57 -91.2150 58 -91.3682 59 -91.2722 60 -91.2275
61 -91.2018 62 -91.4261 63 -91.2565 64 -91.3722 65 -79.3840
66 -77.8284 67 -79.0426 68 -78.0640 69 -79.6007 70 -77.8494
71 -79.5172 72 -78.7231 73 -78.6405 74 -78.9352 75 -77.4951
76 -78.6057 77 -79.4035 78 -79.2620 79 -77.5493 80 -79.2304
81 -77.8184 82 -77.9785 83 -78.3426 84 -79.2971 85 -78.9993
86 -78.8854 87 -78.7912 88 -79.4546 89 -77.2821 90 -79.9982
91 -78.0612 92 -78.6983 93 -78.0199 94 -80.1368 95 -77.8406
96 -78.6814 97 -79.6482 98 -78.1775 99 -79.0574 100 -78.2316
101 -78.2970 102 -83.1232 103 -82.7637 104 -82.7154 105 -82.8387
106 -82.8466 107 -82.9136 108 -82.6746 109 -82.7826 110 -82.8661
111 -83.5679 112 -82.9118 113 -82.3369 114 -82.6149 115 -82.1652
116 -82.8100 117 -82.9319 118 -83.2353 119 -82.8310 120 -82.9253
121 -82.9526 122 -82.8537 123 -82.4147 124 -82.5841 125 -83.1751
126 -55.5218 127 -56.5397 128 -58.2910 129 -56.2547 130 -39.0435
131 -39.0339 132 -39.0637 133 -39.8692 134 -39.7730 135 -39.6784
136 -40.2142 137 -37.6213 138 -39.0281 139 -40.6248 140 -40.1146
141 -39.1898
E-fermi : -2.0832 XC(G=0): -3.2002 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2753 2.00000
2 -24.1083 2.00000
3 -24.0711 2.00000
4 -23.8489 2.00000
5 -23.7533 2.00000
6 -23.6712 2.00000
7 -23.5902 2.00000
8 -23.4651 2.00000
9 -23.3740 2.00000
10 -23.3429 2.00000
11 -23.1882 2.00000
12 -23.0667 2.00000
13 -23.0270 2.00000
14 -22.9956 2.00000
15 -22.9907 2.00000
16 -22.9109 2.00000
17 -22.8101 2.00000
18 -22.6349 2.00000
19 -22.4465 2.00000
20 -22.3372 2.00000
21 -22.2770 2.00000
22 -22.1342 2.00000
23 -22.0921 2.00000
24 -21.9635 2.00000
25 -21.7430 2.00000
26 -21.4479 2.00000
27 -21.3828 2.00000
28 -21.3287 2.00000
29 -21.3155 2.00000
30 -21.3033 2.00000
31 -21.2731 2.00000
32 -21.2506 2.00000
33 -21.2344 2.00000
34 -21.0492 2.00000
35 -21.0284 2.00000
36 -20.8648 2.00000
37 -20.7287 2.00000
38 -17.1648 2.00000
39 -14.9560 2.00000
40 -14.4311 2.00000
41 -13.2621 2.00000
42 -13.0403 2.00000
43 -12.9992 2.00000
44 -12.7050 2.00000
45 -12.6624 2.00000
46 -12.5751 2.00000
47 -12.5214 2.00000
48 -12.4737 2.00000
49 -12.4637 2.00000
50 -12.3528 2.00000
51 -12.3292 2.00000
52 -12.2595 2.00000
53 -12.1903 2.00000
54 -12.0897 2.00000
55 -11.9051 2.00000
56 -11.8598 2.00000
57 -11.8330 2.00000
58 -11.7743 2.00000
59 -11.7092 2.00000
60 -11.5476 2.00000
61 -11.5146 2.00000
62 -11.4659 2.00000
63 -11.4111 2.00000
64 -11.3279 2.00000
65 -11.3196 2.00000
66 -11.2638 2.00000
67 -11.1752 2.00000
68 -11.1605 2.00000
69 -11.0626 2.00000
70 -11.0340 2.00000
71 -10.9868 2.00000
72 -10.9713 2.00000
73 -10.9481 2.00000
74 -10.7992 2.00000
75 -10.7695 2.00000
76 -10.6079 2.00000
77 -10.5556 2.00000
78 -10.4896 2.00000
79 -10.4522 2.00000
80 -10.3363 2.00000
81 -10.3059 2.00000
82 -10.2485 2.00000
83 -10.2383 2.00000
84 -10.1879 2.00000
85 -10.1089 2.00000
86 -10.0697 2.00000
87 -10.0252 2.00000
88 -9.9361 2.00000
89 -9.9233 2.00000
90 -9.8494 2.00000
91 -9.7978 2.00000
92 -9.7726 2.00000
93 -9.7580 2.00000
94 -9.7004 2.00000
95 -9.6508 2.00000
96 -9.6242 2.00000
97 -9.6071 2.00000
98 -9.5798 2.00000
99 -9.5606 2.00000
100 -9.4872 2.00000
101 -9.4850 2.00000
102 -9.4625 2.00000
103 -9.4315 2.00000
104 -9.3854 2.00000
105 -9.3729 2.00000
106 -9.3207 2.00000
107 -9.3044 2.00000
108 -9.2272 2.00000
109 -9.2198 2.00000
110 -9.1638 2.00000
111 -9.1478 2.00000
112 -9.0692 2.00000
113 -9.0209 2.00000
114 -8.9826 2.00000
115 -8.9553 2.00000
116 -8.9255 2.00000
117 -8.9017 2.00000
118 -8.8354 2.00000
119 -8.8081 2.00000
120 -8.7700 2.00000
121 -8.7231 2.00000
122 -8.6625 2.00000
123 -8.5939 2.00000
124 -8.5807 2.00000
125 -8.5351 2.00000
126 -8.4899 2.00000
127 -8.4342 2.00000
128 -8.4072 2.00000
129 -8.3669 2.00000
130 -8.3071 2.00000
131 -8.2854 2.00000
132 -8.2024 2.00000
133 -8.1695 2.00000
134 -8.1388 2.00000
135 -8.1068 2.00000
136 -8.0649 2.00000
137 -8.0460 2.00000
138 -7.9994 2.00000
139 -7.9377 2.00000
140 -7.9058 2.00000
141 -7.8899 2.00000
142 -7.8822 2.00000
143 -7.7925 2.00000
144 -7.7808 2.00000
145 -7.7195 2.00000
146 -7.6927 2.00000
147 -7.6823 2.00000
148 -7.6198 2.00000
149 -7.5735 2.00000
150 -7.5611 2.00000
151 -7.4965 2.00000
152 -7.4787 2.00000
153 -7.4547 2.00000
154 -7.3789 2.00000
155 -7.3600 2.00000
156 -7.3467 2.00000
157 -7.3047 2.00000
158 -7.2389 2.00000
159 -7.2256 2.00000
160 -7.2101 2.00000
161 -7.1881 2.00000
162 -7.1252 2.00000
163 -7.1199 2.00000
164 -7.0854 2.00000
165 -7.0349 2.00000
166 -7.0003 2.00000
167 -6.9699 2.00000
168 -6.9679 2.00000
169 -6.9388 2.00000
170 -6.8898 2.00000
171 -6.8527 2.00000
172 -6.8387 2.00000
173 -6.8356 2.00000
174 -6.8289 2.00000
175 -6.8094 2.00000
176 -6.7324 2.00000
177 -6.7284 2.00000
178 -6.7095 2.00000
179 -6.6422 2.00000
180 -6.6205 2.00000
181 -6.6089 2.00000
182 -6.5667 2.00000
183 -6.5462 2.00000
184 -6.4923 2.00000
185 -6.4615 2.00000
186 -6.4544 2.00000
187 -6.4168 2.00000
188 -6.4061 2.00000
189 -6.3780 2.00000
190 -6.3537 2.00000
191 -6.2802 2.00000
192 -6.2614 2.00000
193 -6.2468 2.00000
194 -6.1956 2.00000
195 -6.1611 2.00000
196 -6.1408 2.00000
197 -6.0659 2.00000
198 -6.0348 2.00000
199 -6.0120 2.00000
200 -5.9792 2.00000
201 -5.9435 2.00000
202 -5.9402 2.00000
203 -5.8988 2.00000
204 -5.8593 2.00000
205 -5.8248 2.00000
206 -5.7908 2.00000
207 -5.7659 2.00000
208 -5.6967 2.00000
209 -5.6859 2.00000
210 -5.6054 2.00000
211 -5.5720 2.00000
212 -5.4595 2.00000
213 -5.4071 2.00000
214 -5.3568 2.00000
215 -5.2964 2.00000
216 -5.2635 2.00000
217 -5.2397 2.00000
218 -5.2000 2.00000
219 -5.1949 2.00000
220 -5.1647 2.00000
221 -5.1288 2.00000
222 -5.1171 2.00000
223 -5.0607 2.00000
224 -5.0143 2.00000
225 -4.9621 2.00000
226 -4.9013 2.00000
227 -4.8594 2.00000
228 -4.7736 2.00000
229 -4.7356 2.00000
230 -4.6808 2.00000
231 -4.5880 2.00000
232 -4.5835 2.00000
233 -4.5211 2.00000
234 -4.4593 2.00000
235 -4.4209 2.00000
236 -4.4088 2.00000
237 -4.4011 2.00000
238 -4.3869 2.00000
239 -4.3693 2.00000
240 -4.3540 2.00000
241 -4.3127 2.00000
242 -4.2595 2.00000
243 -4.1890 2.00000
244 -4.1344 2.00000
245 -4.1120 2.00000
246 -4.0864 2.00000
247 -4.0770 2.00000
248 -4.0443 2.00000
249 -3.9967 2.00000
250 -3.9586 2.00000
251 -3.9059 2.00000
252 -3.8835 2.00000
253 -3.7413 2.00000
254 -3.7275 2.00000
255 -3.6995 2.00000
256 -3.6852 2.00000
257 -3.6320 2.00000
258 -3.5145 2.00000
259 -3.4760 2.00000
260 -3.3137 2.00000
261 -3.1670 2.00000
262 -3.1335 2.00000
263 -3.0943 2.00000
264 -3.0783 2.00000
265 -3.0300 2.00000
266 -2.9696 2.00000
267 -2.9411 2.00000
268 -2.8982 2.00000
269 -2.8769 2.00000
270 -2.8423 2.00000
271 -2.8167 2.00000
272 -2.7062 2.00010
273 -2.6587 2.00036
274 -2.6556 2.00040
275 -2.6280 2.00080
276 -2.5931 2.00185
277 -2.5448 2.00523
278 -2.5137 2.00948
279 -2.5006 2.01196
280 -2.4914 2.01398
281 -2.4335 2.03274
282 -2.3960 2.04948
283 -2.3910 2.05180
284 -2.3675 2.06195
285 -2.3564 2.06590
286 -2.3168 2.06985
287 -2.1614 1.60861
288 -2.0840 1.00634
289 -2.0620 0.82135
290 -2.0449 0.68232
291 -2.0246 0.52698
292 -1.9624 0.15629
293 -1.8949 -0.03589
294 -1.8466 -0.07035
295 -1.7751 -0.05163
296 -1.6617 -0.01113
297 -1.5881 -0.00258
298 -1.5235 -0.00055
299 -1.5068 -0.00036
300 -1.4532 -0.00008
301 -1.3872 -0.00001
302 -1.3020 -0.00000
303 -1.2760 -0.00000
304 -1.2441 -0.00000
305 -1.2304 -0.00000
306 -1.1758 -0.00000
307 -1.1201 -0.00000
308 -1.0754 -0.00000
309 -1.0232 -0.00000
310 -0.9253 -0.00000
311 -0.8228 -0.00000
312 -0.7274 -0.00000
313 -0.6840 -0.00000
314 -0.5826 -0.00000
315 -0.4996 -0.00000
316 -0.4666 -0.00000
317 -0.4294 -0.00000
318 -0.4002 -0.00000
319 -0.3427 -0.00000
320 -0.3245 -0.00000
321 -0.1791 -0.00000
322 -0.1595 -0.00000
323 -0.1104 -0.00000
324 -0.0798 -0.00000
325 -0.0228 -0.00000
326 0.0137 -0.00000
327 0.0724 -0.00000
328 0.0900 -0.00000
329 0.1140 -0.00000
330 0.1849 -0.00000
331 0.2209 -0.00000
332 0.2306 -0.00000
333 0.2376 -0.00000
334 0.3047 -0.00000
335 0.3344 -0.00000
336 0.3788 -0.00000
337 0.4177 -0.00000
338 0.4353 -0.00000
339 0.5420 -0.00000
340 0.5548 -0.00000
341 0.6000 -0.00000
342 0.6243 -0.00000
343 0.6848 -0.00000
344 0.7109 -0.00000
345 0.7483 -0.00000
346 0.7679 -0.00000
347 0.8060 -0.00000
348 0.8474 -0.00000
349 0.8623 -0.00000
350 0.8875 -0.00000
351 0.9410 -0.00000
352 0.9631 -0.00000
353 1.0115 -0.00000
354 1.0402 -0.00000
355 1.0729 -0.00000
356 1.1324 -0.00000
357 1.1675 -0.00000
358 1.1958 -0.00000
359 1.2105 -0.00000
360 1.2802 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2747 2.00000
2 -24.1089 2.00000
3 -24.0702 2.00000
4 -23.8441 2.00000
5 -23.7590 2.00000
6 -23.6817 2.00000
7 -23.5865 2.00000
8 -23.4630 2.00000
9 -23.3701 2.00000
10 -23.3402 2.00000
11 -23.1860 2.00000
12 -23.0683 2.00000
13 -23.0277 2.00000
14 -22.9944 2.00000
15 -22.9877 2.00000
16 -22.9141 2.00000
17 -22.8103 2.00000
18 -22.6358 2.00000
19 -22.4469 2.00000
20 -22.3376 2.00000
21 -22.2808 2.00000
22 -22.1337 2.00000
23 -22.0869 2.00000
24 -21.9659 2.00000
25 -21.7434 2.00000
26 -21.4426 2.00000
27 -21.3808 2.00000
28 -21.3452 2.00000
29 -21.3279 2.00000
30 -21.2915 2.00000
31 -21.2633 2.00000
32 -21.2483 2.00000
33 -21.2386 2.00000
34 -21.0468 2.00000
35 -21.0253 2.00000
36 -20.8673 2.00000
37 -20.7288 2.00000
38 -17.1648 2.00000
39 -14.9560 2.00000
40 -14.4311 2.00000
41 -13.1821 2.00000
42 -13.0129 2.00000
43 -12.9646 2.00000
44 -12.8605 2.00000
45 -12.8194 2.00000
46 -12.6667 2.00000
47 -12.5750 2.00000
48 -12.5224 2.00000
49 -12.4564 2.00000
50 -12.2973 2.00000
51 -12.2426 2.00000
52 -12.1390 2.00000
53 -12.0112 2.00000
54 -11.9900 2.00000
55 -11.9096 2.00000
56 -11.8278 2.00000
57 -11.7894 2.00000
58 -11.7123 2.00000
59 -11.6622 2.00000
60 -11.6080 2.00000
61 -11.5753 2.00000
62 -11.4762 2.00000
63 -11.4548 2.00000
64 -11.3979 2.00000
65 -11.3439 2.00000
66 -11.2977 2.00000
67 -11.2531 2.00000
68 -11.2091 2.00000
69 -11.1642 2.00000
70 -11.0429 2.00000
71 -11.0009 2.00000
72 -10.9338 2.00000
73 -10.8579 2.00000
74 -10.7651 2.00000
75 -10.6793 2.00000
76 -10.6174 2.00000
77 -10.5289 2.00000
78 -10.4753 2.00000
79 -10.4390 2.00000
80 -10.3400 2.00000
81 -10.2847 2.00000
82 -10.2593 2.00000
83 -10.1990 2.00000
84 -10.1560 2.00000
85 -10.1332 2.00000
86 -10.0772 2.00000
87 -10.0547 2.00000
88 -9.9833 2.00000
89 -9.9671 2.00000
90 -9.9253 2.00000
91 -9.8546 2.00000
92 -9.8217 2.00000
93 -9.7695 2.00000
94 -9.7410 2.00000
95 -9.7058 2.00000
96 -9.6542 2.00000
97 -9.6200 2.00000
98 -9.5747 2.00000
99 -9.5468 2.00000
100 -9.5079 2.00000
101 -9.4804 2.00000
102 -9.4556 2.00000
103 -9.3963 2.00000
104 -9.3845 2.00000
105 -9.3380 2.00000
106 -9.3094 2.00000
107 -9.2650 2.00000
108 -9.2540 2.00000
109 -9.2132 2.00000
110 -9.1912 2.00000
111 -9.1530 2.00000
112 -9.1084 2.00000
113 -9.0681 2.00000
114 -9.0335 2.00000
115 -8.9513 2.00000
116 -8.8963 2.00000
117 -8.8743 2.00000
118 -8.8528 2.00000
119 -8.8176 2.00000
120 -8.7736 2.00000
121 -8.7224 2.00000
122 -8.6807 2.00000
123 -8.6377 2.00000
124 -8.5852 2.00000
125 -8.4974 2.00000
126 -8.4336 2.00000
127 -8.4105 2.00000
128 -8.3250 2.00000
129 -8.2651 2.00000
130 -8.2412 2.00000
131 -8.2348 2.00000
132 -8.1772 2.00000
133 -8.1305 2.00000
134 -8.0993 2.00000
135 -8.0615 2.00000
136 -8.0308 2.00000
137 -7.9715 2.00000
138 -7.9394 2.00000
139 -7.9111 2.00000
140 -7.8828 2.00000
141 -7.8677 2.00000
142 -7.8237 2.00000
143 -7.7814 2.00000
144 -7.7571 2.00000
145 -7.7028 2.00000
146 -7.6786 2.00000
147 -7.6391 2.00000
148 -7.6058 2.00000
149 -7.5725 2.00000
150 -7.5429 2.00000
151 -7.4942 2.00000
152 -7.4628 2.00000
153 -7.4213 2.00000
154 -7.3946 2.00000
155 -7.3708 2.00000
156 -7.3435 2.00000
157 -7.3111 2.00000
158 -7.3008 2.00000
159 -7.2624 2.00000
160 -7.2101 2.00000
161 -7.1861 2.00000
162 -7.1590 2.00000
163 -7.1214 2.00000
164 -7.0900 2.00000
165 -7.0359 2.00000
166 -7.0138 2.00000
167 -6.9906 2.00000
168 -6.9654 2.00000
169 -6.9388 2.00000
170 -6.9148 2.00000
171 -6.8527 2.00000
172 -6.8515 2.00000
173 -6.8356 2.00000
174 -6.8288 2.00000
175 -6.8142 2.00000
176 -6.7980 2.00000
177 -6.7657 2.00000
178 -6.7224 2.00000
179 -6.6924 2.00000
180 -6.6716 2.00000
181 -6.6509 2.00000
182 -6.6041 2.00000
183 -6.5923 2.00000
184 -6.5687 2.00000
185 -6.5043 2.00000
186 -6.4695 2.00000
187 -6.4481 2.00000
188 -6.4260 2.00000
189 -6.4101 2.00000
190 -6.3844 2.00000
191 -6.3508 2.00000
192 -6.3288 2.00000
193 -6.2898 2.00000
194 -6.2442 2.00000
195 -6.2208 2.00000
196 -6.1988 2.00000
197 -6.1213 2.00000
198 -6.0812 2.00000
199 -6.0400 2.00000
200 -5.9802 2.00000
201 -5.9663 2.00000
202 -5.9238 2.00000
203 -5.8969 2.00000
204 -5.8290 2.00000
205 -5.7954 2.00000
206 -5.7135 2.00000
207 -5.6454 2.00000
208 -5.6075 2.00000
209 -5.5656 2.00000
210 -5.5340 2.00000
211 -5.4746 2.00000
212 -5.3977 2.00000
213 -5.3410 2.00000
214 -5.3085 2.00000
215 -5.2958 2.00000
216 -5.2686 2.00000
217 -5.2364 2.00000
218 -5.1934 2.00000
219 -5.1487 2.00000
220 -5.1302 2.00000
221 -5.1092 2.00000
222 -5.0621 2.00000
223 -5.0405 2.00000
224 -5.0142 2.00000
225 -4.9934 2.00000
226 -4.9662 2.00000
227 -4.9410 2.00000
228 -4.8763 2.00000
229 -4.8268 2.00000
230 -4.7493 2.00000
231 -4.7283 2.00000
232 -4.6944 2.00000
233 -4.6555 2.00000
234 -4.6035 2.00000
235 -4.5861 2.00000
236 -4.5682 2.00000
237 -4.4824 2.00000
238 -4.4313 2.00000
239 -4.3924 2.00000
240 -4.3289 2.00000
241 -4.2331 2.00000
242 -4.1565 2.00000
243 -4.1399 2.00000
244 -4.0983 2.00000
245 -4.0469 2.00000
246 -3.9956 2.00000
247 -3.9371 2.00000
248 -3.9076 2.00000
249 -3.8772 2.00000
250 -3.8544 2.00000
251 -3.8239 2.00000
252 -3.7678 2.00000
253 -3.7229 2.00000
254 -3.6700 2.00000
255 -3.6398 2.00000
256 -3.5646 2.00000
257 -3.4890 2.00000
258 -3.4495 2.00000
259 -3.3909 2.00000
260 -3.3622 2.00000
261 -3.2980 2.00000
262 -3.2399 2.00000
263 -3.1872 2.00000
264 -3.1124 2.00000
265 -3.0443 2.00000
266 -2.9928 2.00000
267 -2.9492 2.00000
268 -2.9044 2.00000
269 -2.8696 2.00000
270 -2.8100 2.00000
271 -2.7907 2.00001
272 -2.7532 2.00002
273 -2.6828 2.00019
274 -2.6468 2.00050
275 -2.6312 2.00074
276 -2.6178 2.00103
277 -2.5984 2.00164
278 -2.5457 2.00514
279 -2.5299 2.00701
280 -2.4647 2.02133
281 -2.4485 2.02688
282 -2.3796 2.05690
283 -2.3020 2.06463
284 -2.2770 2.04312
285 -2.2577 2.01252
286 -2.2329 1.95134
287 -2.2065 1.85457
288 -2.1484 1.52015
289 -2.0934 1.08601
290 -2.0670 0.86330
291 -2.0174 0.47479
292 -1.9416 0.07472
293 -1.8787 -0.05460
294 -1.7825 -0.05499
295 -1.7496 -0.03992
296 -1.7046 -0.02224
297 -1.6529 -0.00950
298 -1.5957 -0.00305
299 -1.5669 -0.00160
300 -1.5169 -0.00046
301 -1.4596 -0.00010
302 -1.4212 -0.00003
303 -1.3917 -0.00001
304 -1.3348 -0.00000
305 -1.2546 -0.00000
306 -1.2325 -0.00000
307 -1.0930 -0.00000
308 -1.0213 -0.00000
309 -0.9408 -0.00000
310 -0.8489 -0.00000
311 -0.7796 -0.00000
312 -0.6802 -0.00000
313 -0.6191 -0.00000
314 -0.5615 -0.00000
315 -0.5163 -0.00000
316 -0.4378 -0.00000
317 -0.3976 -0.00000
318 -0.3055 -0.00000
319 -0.2742 -0.00000
320 -0.2230 -0.00000
321 -0.1847 -0.00000
322 -0.1543 -0.00000
323 -0.1350 -0.00000
324 -0.0638 -0.00000
325 -0.0196 -0.00000
326 0.0142 -0.00000
327 0.0687 -0.00000
328 0.0942 -0.00000
329 0.1383 -0.00000
330 0.1801 -0.00000
331 0.2311 -0.00000
332 0.2729 -0.00000
333 0.3081 -0.00000
334 0.3357 -0.00000
335 0.3606 -0.00000
336 0.3989 -0.00000
337 0.4345 -0.00000
338 0.4479 -0.00000
339 0.5078 -0.00000
340 0.5628 -0.00000
341 0.5822 -0.00000
342 0.6365 -0.00000
343 0.6944 -0.00000
344 0.7136 -0.00000
345 0.7559 -0.00000
346 0.7791 -0.00000
347 0.8199 -0.00000
348 0.8290 -0.00000
349 0.9025 -0.00000
350 0.9241 -0.00000
351 0.9897 -0.00000
352 1.0082 -0.00000
353 1.0547 -0.00000
354 1.0746 -0.00000
355 1.0914 -0.00000
356 1.1232 -0.00000
357 1.1617 -0.00000
358 1.1884 -0.00000
359 1.2270 -0.00000
360 1.2509 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2753 2.00000
2 -24.1083 2.00000
3 -24.0711 2.00000
4 -23.8494 2.00000
5 -23.7531 2.00000
6 -23.6694 2.00000
7 -23.5914 2.00000
8 -23.4652 2.00000
9 -23.3760 2.00000
10 -23.3417 2.00000
11 -23.1870 2.00000
12 -23.0669 2.00000
13 -23.0277 2.00000
14 -22.9951 2.00000
15 -22.9905 2.00000
16 -22.9108 2.00000
17 -22.8106 2.00000
18 -22.6348 2.00000
19 -22.4464 2.00000
20 -22.3373 2.00000
21 -22.2770 2.00000
22 -22.1343 2.00000
23 -22.0921 2.00000
24 -21.9635 2.00000
25 -21.7430 2.00000
26 -21.4479 2.00000
27 -21.3828 2.00000
28 -21.3290 2.00000
29 -21.3151 2.00000
30 -21.3036 2.00000
31 -21.2726 2.00000
32 -21.2506 2.00000
33 -21.2347 2.00000
34 -21.0493 2.00000
35 -21.0283 2.00000
36 -20.8648 2.00000
37 -20.7287 2.00000
38 -17.1648 2.00000
39 -14.9560 2.00000
40 -14.4311 2.00000
41 -13.2367 2.00000
42 -13.1454 2.00000
43 -12.8677 2.00000
44 -12.7423 2.00000
45 -12.6590 2.00000
46 -12.5786 2.00000
47 -12.5235 2.00000
48 -12.5047 2.00000
49 -12.4421 2.00000
50 -12.3871 2.00000
51 -12.3284 2.00000
52 -12.2872 2.00000
53 -12.1715 2.00000
54 -12.0334 2.00000
55 -11.9375 2.00000
56 -11.8460 2.00000
57 -11.7977 2.00000
58 -11.7532 2.00000
59 -11.7057 2.00000
60 -11.5638 2.00000
61 -11.5311 2.00000
62 -11.4618 2.00000
63 -11.4186 2.00000
64 -11.3636 2.00000
65 -11.3208 2.00000
66 -11.2738 2.00000
67 -11.2294 2.00000
68 -11.1674 2.00000
69 -11.0819 2.00000
70 -11.0534 2.00000
71 -10.9937 2.00000
72 -10.9698 2.00000
73 -10.8017 2.00000
74 -10.7673 2.00000
75 -10.7207 2.00000
76 -10.6177 2.00000
77 -10.5629 2.00000
78 -10.4953 2.00000
79 -10.4437 2.00000
80 -10.3512 2.00000
81 -10.3123 2.00000
82 -10.2752 2.00000
83 -10.2410 2.00000
84 -10.2083 2.00000
85 -10.1185 2.00000
86 -10.0575 2.00000
87 -10.0153 2.00000
88 -9.9807 2.00000
89 -9.9289 2.00000
90 -9.8822 2.00000
91 -9.8474 2.00000
92 -9.7815 2.00000
93 -9.7496 2.00000
94 -9.7144 2.00000
95 -9.6554 2.00000
96 -9.6278 2.00000
97 -9.5941 2.00000
98 -9.5674 2.00000
99 -9.5242 2.00000
100 -9.5001 2.00000
101 -9.4524 2.00000
102 -9.4358 2.00000
103 -9.4045 2.00000
104 -9.3713 2.00000
105 -9.3579 2.00000
106 -9.3217 2.00000
107 -9.2973 2.00000
108 -9.2369 2.00000
109 -9.2071 2.00000
110 -9.1780 2.00000
111 -9.1300 2.00000
112 -9.0806 2.00000
113 -9.0204 2.00000
114 -8.9856 2.00000
115 -8.9740 2.00000
116 -8.9281 2.00000
117 -8.8990 2.00000
118 -8.8404 2.00000
119 -8.8021 2.00000
120 -8.7553 2.00000
121 -8.6941 2.00000
122 -8.6688 2.00000
123 -8.6113 2.00000
124 -8.5965 2.00000
125 -8.5348 2.00000
126 -8.4943 2.00000
127 -8.4401 2.00000
128 -8.4274 2.00000
129 -8.3646 2.00000
130 -8.3142 2.00000
131 -8.2855 2.00000
132 -8.2032 2.00000
133 -8.1829 2.00000
134 -8.1294 2.00000
135 -8.0866 2.00000
136 -8.0501 2.00000
137 -8.0384 2.00000
138 -8.0045 2.00000
139 -7.9646 2.00000
140 -7.9177 2.00000
141 -7.8673 2.00000
142 -7.8617 2.00000
143 -7.7948 2.00000
144 -7.7904 2.00000
145 -7.7350 2.00000
146 -7.6982 2.00000
147 -7.6906 2.00000
148 -7.6274 2.00000
149 -7.5688 2.00000
150 -7.5412 2.00000
151 -7.5198 2.00000
152 -7.4560 2.00000
153 -7.4372 2.00000
154 -7.4168 2.00000
155 -7.3515 2.00000
156 -7.3187 2.00000
157 -7.2978 2.00000
158 -7.2385 2.00000
159 -7.2189 2.00000
160 -7.2085 2.00000
161 -7.1523 2.00000
162 -7.1286 2.00000
163 -7.1206 2.00000
164 -7.0903 2.00000
165 -7.0483 2.00000
166 -7.0224 2.00000
167 -6.9907 2.00000
168 -6.9193 2.00000
169 -6.9003 2.00000
170 -6.8673 2.00000
171 -6.8527 2.00000
172 -6.8386 2.00000
173 -6.8356 2.00000
174 -6.8289 2.00000
175 -6.8095 2.00000
176 -6.7807 2.00000
177 -6.7437 2.00000
178 -6.7232 2.00000
179 -6.6696 2.00000
180 -6.6039 2.00000
181 -6.5955 2.00000
182 -6.5694 2.00000
183 -6.5551 2.00000
184 -6.5306 2.00000
185 -6.4969 2.00000
186 -6.4616 2.00000
187 -6.4470 2.00000
188 -6.4083 2.00000
189 -6.3792 2.00000
190 -6.3068 2.00000
191 -6.2884 2.00000
192 -6.2608 2.00000
193 -6.2384 2.00000
194 -6.2064 2.00000
195 -6.1629 2.00000
196 -6.1327 2.00000
197 -6.0991 2.00000
198 -6.0868 2.00000
199 -6.0196 2.00000
200 -5.9767 2.00000
201 -5.9532 2.00000
202 -5.9140 2.00000
203 -5.8924 2.00000
204 -5.8546 2.00000
205 -5.8152 2.00000
206 -5.7797 2.00000
207 -5.7470 2.00000
208 -5.6918 2.00000
209 -5.6634 2.00000
210 -5.6151 2.00000
211 -5.5924 2.00000
212 -5.5626 2.00000
213 -5.3985 2.00000
214 -5.2957 2.00000
215 -5.2853 2.00000
216 -5.2660 2.00000
217 -5.2217 2.00000
218 -5.1794 2.00000
219 -5.1528 2.00000
220 -5.1296 2.00000
221 -5.0873 2.00000
222 -5.0371 2.00000
223 -5.0093 2.00000
224 -4.9950 2.00000
225 -4.9160 2.00000
226 -4.8636 2.00000
227 -4.8147 2.00000
228 -4.7181 2.00000
229 -4.7046 2.00000
230 -4.6971 2.00000
231 -4.6407 2.00000
232 -4.5850 2.00000
233 -4.5473 2.00000
234 -4.5223 2.00000
235 -4.4970 2.00000
236 -4.4630 2.00000
237 -4.4518 2.00000
238 -4.3835 2.00000
239 -4.3521 2.00000
240 -4.3324 2.00000
241 -4.3005 2.00000
242 -4.2666 2.00000
243 -4.2320 2.00000
244 -4.2156 2.00000
245 -4.1806 2.00000
246 -4.1345 2.00000
247 -4.0874 2.00000
248 -4.0774 2.00000
249 -4.0374 2.00000
250 -4.0073 2.00000
251 -3.9309 2.00000
252 -3.8681 2.00000
253 -3.8332 2.00000
254 -3.7007 2.00000
255 -3.6804 2.00000
256 -3.5615 2.00000
257 -3.4970 2.00000
258 -3.4667 2.00000
259 -3.4426 2.00000
260 -3.3209 2.00000
261 -3.2473 2.00000
262 -3.1591 2.00000
263 -3.0957 2.00000
264 -3.0780 2.00000
265 -3.0248 2.00000
266 -2.9860 2.00000
267 -2.8947 2.00000
268 -2.8641 2.00000
269 -2.8483 2.00000
270 -2.8179 2.00000
271 -2.7499 2.00003
272 -2.7375 2.00004
273 -2.6857 2.00017
274 -2.6472 2.00049
275 -2.6235 2.00090
276 -2.5951 2.00177
277 -2.5672 2.00329
278 -2.5459 2.00512
279 -2.4921 2.01382
280 -2.4664 2.02078
281 -2.4570 2.02386
282 -2.4360 2.03173
283 -2.4023 2.04654
284 -2.3679 2.06179
285 -2.3357 2.07051
286 -2.3011 2.06415
287 -2.2943 2.05995
288 -2.2292 1.93974
289 -2.1459 1.50271
290 -2.1124 1.24366
291 -1.9538 0.11968
292 -1.8295 -0.07036
293 -1.7717 -0.05004
294 -1.7293 -0.03125
295 -1.6440 -0.00807
296 -1.6022 -0.00350
297 -1.5799 -0.00215
298 -1.5292 -0.00064
299 -1.5021 -0.00031
300 -1.4694 -0.00013
301 -1.4525 -0.00008
302 -1.3437 -0.00000
303 -1.2917 -0.00000
304 -1.2428 -0.00000
305 -1.1977 -0.00000
306 -1.1362 -0.00000
307 -1.0898 -0.00000
308 -1.0224 -0.00000
309 -0.9876 -0.00000
310 -0.9643 -0.00000
311 -0.8557 -0.00000
312 -0.7754 -0.00000
313 -0.7174 -0.00000
314 -0.6545 -0.00000
315 -0.5586 -0.00000
316 -0.5042 -0.00000
317 -0.4259 -0.00000
318 -0.3691 -0.00000
319 -0.3518 -0.00000
320 -0.2691 -0.00000
321 -0.2176 -0.00000
322 -0.1773 -0.00000
323 -0.1305 -0.00000
324 -0.0815 -0.00000
325 -0.0131 -0.00000
326 0.0324 -0.00000
327 0.0649 -0.00000
328 0.1152 -0.00000
329 0.1724 -0.00000
330 0.1875 -0.00000
331 0.2282 -0.00000
332 0.2523 -0.00000
333 0.2671 -0.00000
334 0.2937 -0.00000
335 0.3338 -0.00000
336 0.3808 -0.00000
337 0.4119 -0.00000
338 0.4534 -0.00000
339 0.5013 -0.00000
340 0.5366 -0.00000
341 0.5996 -0.00000
342 0.6103 -0.00000
343 0.6592 -0.00000
344 0.6852 -0.00000
345 0.6909 -0.00000
346 0.7476 -0.00000
347 0.7976 -0.00000
348 0.8182 -0.00000
349 0.8621 -0.00000
350 0.9121 -0.00000
351 0.9367 -0.00000
352 0.9743 -0.00000
353 1.0224 -0.00000
354 1.0513 -0.00000
355 1.1003 -0.00000
356 1.1314 -0.00000
357 1.1544 -0.00000
358 1.2145 -0.00000
359 1.2251 -0.00000
360 1.2452 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2746 2.00000
2 -24.1089 2.00000
3 -24.0702 2.00000
4 -23.8442 2.00000
5 -23.7618 2.00000
6 -23.6737 2.00000
7 -23.5928 2.00000
8 -23.4625 2.00000
9 -23.3696 2.00000
10 -23.3404 2.00000
11 -23.1853 2.00000
12 -23.0689 2.00000
13 -23.0279 2.00000
14 -22.9941 2.00000
15 -22.9872 2.00000
16 -22.9140 2.00000
17 -22.8109 2.00000
18 -22.6358 2.00000
19 -22.4467 2.00000
20 -22.3377 2.00000
21 -22.2807 2.00000
22 -22.1338 2.00000
23 -22.0869 2.00000
24 -21.9658 2.00000
25 -21.7435 2.00000
26 -21.4426 2.00000
27 -21.3807 2.00000
28 -21.3454 2.00000
29 -21.3276 2.00000
30 -21.2917 2.00000
31 -21.2633 2.00000
32 -21.2477 2.00000
33 -21.2390 2.00000
34 -21.0470 2.00000
35 -21.0251 2.00000
36 -20.8673 2.00000
37 -20.7288 2.00000
38 -17.1648 2.00000
39 -14.9560 2.00000
40 -14.4310 2.00000
41 -13.1462 2.00000
42 -13.0993 2.00000
43 -12.9651 2.00000
44 -12.7868 2.00000
45 -12.7465 2.00000
46 -12.7034 2.00000
47 -12.6418 2.00000
48 -12.5652 2.00000
49 -12.4240 2.00000
50 -12.2865 2.00000
51 -12.2367 2.00000
52 -12.1100 2.00000
53 -12.0202 2.00000
54 -11.9885 2.00000
55 -11.9355 2.00000
56 -11.8378 2.00000
57 -11.8009 2.00000
58 -11.7023 2.00000
59 -11.6345 2.00000
60 -11.5860 2.00000
61 -11.5534 2.00000
62 -11.4867 2.00000
63 -11.4631 2.00000
64 -11.4333 2.00000
65 -11.3876 2.00000
66 -11.3442 2.00000
67 -11.2634 2.00000
68 -11.1836 2.00000
69 -11.1073 2.00000
70 -11.0156 2.00000
71 -10.9752 2.00000
72 -10.9046 2.00000
73 -10.8420 2.00000
74 -10.7775 2.00000
75 -10.7135 2.00000
76 -10.6425 2.00000
77 -10.5367 2.00000
78 -10.4955 2.00000
79 -10.3983 2.00000
80 -10.3222 2.00000
81 -10.2879 2.00000
82 -10.2572 2.00000
83 -10.2117 2.00000
84 -10.1735 2.00000
85 -10.1541 2.00000
86 -10.0893 2.00000
87 -10.0431 2.00000
88 -10.0105 2.00000
89 -9.9605 2.00000
90 -9.9374 2.00000
91 -9.8612 2.00000
92 -9.8409 2.00000
93 -9.7739 2.00000
94 -9.7238 2.00000
95 -9.6644 2.00000
96 -9.6557 2.00000
97 -9.6307 2.00000
98 -9.5620 2.00000
99 -9.5494 2.00000
100 -9.4956 2.00000
101 -9.4770 2.00000
102 -9.4360 2.00000
103 -9.4073 2.00000
104 -9.3737 2.00000
105 -9.3430 2.00000
106 -9.3044 2.00000
107 -9.2918 2.00000
108 -9.2309 2.00000
109 -9.1996 2.00000
110 -9.1700 2.00000
111 -9.1636 2.00000
112 -9.1086 2.00000
113 -9.0876 2.00000
114 -9.0269 2.00000
115 -8.9733 2.00000
116 -8.9349 2.00000
117 -8.8733 2.00000
118 -8.8288 2.00000
119 -8.8149 2.00000
120 -8.7594 2.00000
121 -8.7234 2.00000
122 -8.6772 2.00000
123 -8.5984 2.00000
124 -8.5750 2.00000
125 -8.4946 2.00000
126 -8.4570 2.00000
127 -8.4065 2.00000
128 -8.3599 2.00000
129 -8.2979 2.00000
130 -8.2635 2.00000
131 -8.2328 2.00000
132 -8.1852 2.00000
133 -8.1077 2.00000
134 -8.0809 2.00000
135 -8.0383 2.00000
136 -8.0201 2.00000
137 -7.9933 2.00000
138 -7.9295 2.00000
139 -7.9074 2.00000
140 -7.8962 2.00000
141 -7.8619 2.00000
142 -7.8356 2.00000
143 -7.7934 2.00000
144 -7.7334 2.00000
145 -7.6870 2.00000
146 -7.6782 2.00000
147 -7.6152 2.00000
148 -7.5955 2.00000
149 -7.5848 2.00000
150 -7.5405 2.00000
151 -7.5193 2.00000
152 -7.4513 2.00000
153 -7.4446 2.00000
154 -7.4010 2.00000
155 -7.3710 2.00000
156 -7.3366 2.00000
157 -7.3193 2.00000
158 -7.2726 2.00000
159 -7.2493 2.00000
160 -7.2144 2.00000
161 -7.1951 2.00000
162 -7.1585 2.00000
163 -7.1391 2.00000
164 -7.0677 2.00000
165 -7.0399 2.00000
166 -7.0156 2.00000
167 -6.9698 2.00000
168 -6.9608 2.00000
169 -6.9280 2.00000
170 -6.8814 2.00000
171 -6.8527 2.00000
172 -6.8504 2.00000
173 -6.8378 2.00000
174 -6.8356 2.00000
175 -6.8288 2.00000
176 -6.8158 2.00000
177 -6.7859 2.00000
178 -6.7302 2.00000
179 -6.6974 2.00000
180 -6.6837 2.00000
181 -6.6501 2.00000
182 -6.6316 2.00000
183 -6.6045 2.00000
184 -6.5894 2.00000
185 -6.5240 2.00000
186 -6.4886 2.00000
187 -6.4636 2.00000
188 -6.4394 2.00000
189 -6.3937 2.00000
190 -6.3795 2.00000
191 -6.3723 2.00000
192 -6.3148 2.00000
193 -6.2597 2.00000
194 -6.2330 2.00000
195 -6.2052 2.00000
196 -6.1756 2.00000
197 -6.1199 2.00000
198 -6.0944 2.00000
199 -6.0069 2.00000
200 -5.9958 2.00000
201 -5.9522 2.00000
202 -5.9112 2.00000
203 -5.8878 2.00000
204 -5.8372 2.00000
205 -5.8055 2.00000
206 -5.7551 2.00000
207 -5.7151 2.00000
208 -5.6448 2.00000
209 -5.5757 2.00000
210 -5.5436 2.00000
211 -5.4242 2.00000
212 -5.3800 2.00000
213 -5.3460 2.00000
214 -5.3102 2.00000
215 -5.2723 2.00000
216 -5.2471 2.00000
217 -5.1979 2.00000
218 -5.1799 2.00000
219 -5.1435 2.00000
220 -5.1250 2.00000
221 -5.1047 2.00000
222 -5.0738 2.00000
223 -5.0377 2.00000
224 -5.0014 2.00000
225 -4.9580 2.00000
226 -4.9326 2.00000
227 -4.8853 2.00000
228 -4.8339 2.00000
229 -4.7989 2.00000
230 -4.7595 2.00000
231 -4.7247 2.00000
232 -4.7029 2.00000
233 -4.6209 2.00000
234 -4.5865 2.00000
235 -4.5291 2.00000
236 -4.5051 2.00000
237 -4.4845 2.00000
238 -4.4201 2.00000
239 -4.3835 2.00000
240 -4.3628 2.00000
241 -4.2555 2.00000
242 -4.2452 2.00000
243 -4.1832 2.00000
244 -4.1628 2.00000
245 -4.1129 2.00000
246 -4.0797 2.00000
247 -4.0360 2.00000
248 -3.9964 2.00000
249 -3.9502 2.00000
250 -3.9025 2.00000
251 -3.8442 2.00000
252 -3.7869 2.00000
253 -3.7018 2.00000
254 -3.5996 2.00000
255 -3.5810 2.00000
256 -3.5124 2.00000
257 -3.4518 2.00000
258 -3.4213 2.00000
259 -3.3406 2.00000
260 -3.3235 2.00000
261 -3.3060 2.00000
262 -3.2139 2.00000
263 -3.1819 2.00000
264 -3.0923 2.00000
265 -3.0672 2.00000
266 -2.9992 2.00000
267 -2.9544 2.00000
268 -2.9372 2.00000
269 -2.8700 2.00000
270 -2.8136 2.00000
271 -2.7483 2.00003
272 -2.7194 2.00007
273 -2.7038 2.00010
274 -2.6777 2.00022
275 -2.6367 2.00065
276 -2.5999 2.00158
277 -2.5799 2.00249
278 -2.5397 2.00579
279 -2.5098 2.01017
280 -2.4748 2.01829
281 -2.4516 2.02576
282 -2.4027 2.04640
283 -2.3700 2.06095
284 -2.3113 2.06847
285 -2.2817 2.04866
286 -2.2223 1.91659
287 -2.1766 1.70297
288 -2.1352 1.42409
289 -2.0872 1.03354
290 -2.0668 0.86161
291 -2.0176 0.47654
292 -1.9855 0.27223
293 -1.9330 0.04696
294 -1.8107 -0.06608
295 -1.7479 -0.03916
296 -1.6421 -0.00779
297 -1.5939 -0.00293
298 -1.5373 -0.00078
299 -1.5123 -0.00041
300 -1.4982 -0.00028
301 -1.4280 -0.00004
302 -1.3829 -0.00001
303 -1.3356 -0.00000
304 -1.2856 -0.00000
305 -1.2305 -0.00000
306 -1.1525 -0.00000
307 -1.1358 -0.00000
308 -1.0393 -0.00000
309 -0.9367 -0.00000
310 -0.9167 -0.00000
311 -0.8737 -0.00000
312 -0.7829 -0.00000
313 -0.6790 -0.00000
314 -0.6404 -0.00000
315 -0.4910 -0.00000
316 -0.4147 -0.00000
317 -0.3636 -0.00000
318 -0.3232 -0.00000
319 -0.2592 -0.00000
320 -0.2242 -0.00000
321 -0.1679 -0.00000
322 -0.1144 -0.00000
323 -0.0817 -0.00000
324 -0.0511 -0.00000
325 -0.0271 -0.00000
326 0.0459 -0.00000
327 0.0810 -0.00000
328 0.1062 -0.00000
329 0.1591 -0.00000
330 0.2077 -0.00000
331 0.2414 -0.00000
332 0.2914 -0.00000
333 0.3375 -0.00000
334 0.3701 -0.00000
335 0.4052 -0.00000
336 0.4216 -0.00000
337 0.4617 -0.00000
338 0.4955 -0.00000
339 0.5169 -0.00000
340 0.5540 -0.00000
341 0.5841 -0.00000
342 0.6031 -0.00000
343 0.6274 -0.00000
344 0.6535 -0.00000
345 0.6970 -0.00000
346 0.7103 -0.00000
347 0.7355 -0.00000
348 0.7791 -0.00000
349 0.8441 -0.00000
350 0.8774 -0.00000
351 0.9076 -0.00000
352 0.9377 -0.00000
353 0.9959 -0.00000
354 1.0115 -0.00000
355 1.0495 -0.00000
356 1.0783 -0.00000
357 1.1389 -0.00000
358 1.1573 -0.00000
359 1.2018 -0.00000
360 1.2364 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2747 2.00000
2 -24.1088 2.00000
3 -24.0702 2.00000
4 -23.8443 2.00000
5 -23.7610 2.00000
6 -23.6759 2.00000
7 -23.5907 2.00000
8 -23.4630 2.00000
9 -23.3698 2.00000
10 -23.3404 2.00000
11 -23.1852 2.00000
12 -23.0692 2.00000
13 -23.0277 2.00000
14 -22.9941 2.00000
15 -22.9870 2.00000
16 -22.9142 2.00000
17 -22.8110 2.00000
18 -22.6356 2.00000
19 -22.4467 2.00000
20 -22.3377 2.00000
21 -22.2808 2.00000
22 -22.1338 2.00000
23 -22.0869 2.00000
24 -21.9659 2.00000
25 -21.7435 2.00000
26 -21.4427 2.00000
27 -21.3805 2.00000
28 -21.3453 2.00000
29 -21.3278 2.00000
30 -21.2918 2.00000
31 -21.2633 2.00000
32 -21.2473 2.00000
33 -21.2394 2.00000
34 -21.0469 2.00000
35 -21.0252 2.00000
36 -20.8673 2.00000
37 -20.7288 2.00000
38 -17.1648 2.00000
39 -14.9560 2.00000
40 -14.4310 2.00000
41 -13.1745 2.00000
42 -13.0413 2.00000
43 -12.9345 2.00000
44 -12.8611 2.00000
45 -12.8433 2.00000
46 -12.6725 2.00000
47 -12.5558 2.00000
48 -12.4955 2.00000
49 -12.4223 2.00000
50 -12.3641 2.00000
51 -12.2343 2.00000
52 -12.1373 2.00000
53 -12.0153 2.00000
54 -11.9710 2.00000
55 -11.9460 2.00000
56 -11.8268 2.00000
57 -11.7913 2.00000
58 -11.7391 2.00000
59 -11.6521 2.00000
60 -11.5688 2.00000
61 -11.5449 2.00000
62 -11.4757 2.00000
63 -11.4521 2.00000
64 -11.3961 2.00000
65 -11.3845 2.00000
66 -11.3205 2.00000
67 -11.2721 2.00000
68 -11.2117 2.00000
69 -11.1538 2.00000
70 -11.0793 2.00000
71 -10.9798 2.00000
72 -10.8583 2.00000
73 -10.8149 2.00000
74 -10.7332 2.00000
75 -10.6303 2.00000
76 -10.6190 2.00000
77 -10.5844 2.00000
78 -10.4982 2.00000
79 -10.4613 2.00000
80 -10.3849 2.00000
81 -10.2867 2.00000
82 -10.2539 2.00000
83 -10.2399 2.00000
84 -10.1853 2.00000
85 -10.1572 2.00000
86 -10.0837 2.00000
87 -10.0385 2.00000
88 -9.9959 2.00000
89 -9.9679 2.00000
90 -9.9243 2.00000
91 -9.8416 2.00000
92 -9.8166 2.00000
93 -9.7604 2.00000
94 -9.7162 2.00000
95 -9.6717 2.00000
96 -9.6515 2.00000
97 -9.6136 2.00000
98 -9.5789 2.00000
99 -9.5534 2.00000
100 -9.4927 2.00000
101 -9.4644 2.00000
102 -9.4398 2.00000
103 -9.4132 2.00000
104 -9.3671 2.00000
105 -9.3369 2.00000
106 -9.3256 2.00000
107 -9.2640 2.00000
108 -9.2427 2.00000
109 -9.2276 2.00000
110 -9.1883 2.00000
111 -9.1293 2.00000
112 -9.1063 2.00000
113 -9.0609 2.00000
114 -9.0532 2.00000
115 -8.9670 2.00000
116 -8.9282 2.00000
117 -8.8875 2.00000
118 -8.8460 2.00000
119 -8.8116 2.00000
120 -8.7721 2.00000
121 -8.7343 2.00000
122 -8.6818 2.00000
123 -8.6114 2.00000
124 -8.5716 2.00000
125 -8.4967 2.00000
126 -8.4261 2.00000
127 -8.3960 2.00000
128 -8.3098 2.00000
129 -8.2912 2.00000
130 -8.2756 2.00000
131 -8.2344 2.00000
132 -8.1939 2.00000
133 -8.1412 2.00000
134 -8.1063 2.00000
135 -8.0731 2.00000
136 -8.0124 2.00000
137 -7.9662 2.00000
138 -7.9365 2.00000
139 -7.9215 2.00000
140 -7.8776 2.00000
141 -7.8599 2.00000
142 -7.8105 2.00000
143 -7.7723 2.00000
144 -7.7514 2.00000
145 -7.6790 2.00000
146 -7.6722 2.00000
147 -7.6478 2.00000
148 -7.6205 2.00000
149 -7.5683 2.00000
150 -7.5494 2.00000
151 -7.4935 2.00000
152 -7.4576 2.00000
153 -7.4139 2.00000
154 -7.4016 2.00000
155 -7.3677 2.00000
156 -7.3402 2.00000
157 -7.3269 2.00000
158 -7.2877 2.00000
159 -7.2642 2.00000
160 -7.2086 2.00000
161 -7.1733 2.00000
162 -7.1439 2.00000
163 -7.1043 2.00000
164 -7.0828 2.00000
165 -7.0665 2.00000
166 -7.0064 2.00000
167 -6.9857 2.00000
168 -6.9585 2.00000
169 -6.9454 2.00000
170 -6.9198 2.00000
171 -6.8527 2.00000
172 -6.8393 2.00000
173 -6.8356 2.00000
174 -6.8325 2.00000
175 -6.8288 2.00000
176 -6.8125 2.00000
177 -6.7768 2.00000
178 -6.7293 2.00000
179 -6.6987 2.00000
180 -6.6701 2.00000
181 -6.6300 2.00000
182 -6.6259 2.00000
183 -6.6043 2.00000
184 -6.5790 2.00000
185 -6.5505 2.00000
186 -6.5123 2.00000
187 -6.4653 2.00000
188 -6.4354 2.00000
189 -6.4083 2.00000
190 -6.3779 2.00000
191 -6.3516 2.00000
192 -6.3116 2.00000
193 -6.2622 2.00000
194 -6.2422 2.00000
195 -6.2150 2.00000
196 -6.1583 2.00000
197 -6.1159 2.00000
198 -6.0636 2.00000
199 -6.0259 2.00000
200 -5.9971 2.00000
201 -5.9571 2.00000
202 -5.9170 2.00000
203 -5.8798 2.00000
204 -5.8301 2.00000
205 -5.8097 2.00000
206 -5.7802 2.00000
207 -5.7115 2.00000
208 -5.6476 2.00000
209 -5.5868 2.00000
210 -5.5509 2.00000
211 -5.4278 2.00000
212 -5.3657 2.00000
213 -5.3525 2.00000
214 -5.3030 2.00000
215 -5.2652 2.00000
216 -5.2382 2.00000
217 -5.1907 2.00000
218 -5.1551 2.00000
219 -5.1482 2.00000
220 -5.1167 2.00000
221 -5.0889 2.00000
222 -5.0745 2.00000
223 -5.0363 2.00000
224 -4.9974 2.00000
225 -4.9719 2.00000
226 -4.9174 2.00000
227 -4.8789 2.00000
228 -4.8374 2.00000
229 -4.7884 2.00000
230 -4.7540 2.00000
231 -4.7390 2.00000
232 -4.6527 2.00000
233 -4.6357 2.00000
234 -4.5907 2.00000
235 -4.5596 2.00000
236 -4.5242 2.00000
237 -4.4910 2.00000
238 -4.4551 2.00000
239 -4.4191 2.00000
240 -4.3897 2.00000
241 -4.3247 2.00000
242 -4.2652 2.00000
243 -4.2327 2.00000
244 -4.1268 2.00000
245 -4.0896 2.00000
246 -4.0597 2.00000
247 -4.0027 2.00000
248 -3.9628 2.00000
249 -3.8937 2.00000
250 -3.8589 2.00000
251 -3.8499 2.00000
252 -3.7477 2.00000
253 -3.7050 2.00000
254 -3.6485 2.00000
255 -3.5501 2.00000
256 -3.5300 2.00000
257 -3.4637 2.00000
258 -3.4209 2.00000
259 -3.3692 2.00000
260 -3.3364 2.00000
261 -3.2589 2.00000
262 -3.2247 2.00000
263 -3.1436 2.00000
264 -3.1099 2.00000
265 -3.0655 2.00000
266 -3.0170 2.00000
267 -2.9868 2.00000
268 -2.9109 2.00000
269 -2.8813 2.00000
270 -2.8132 2.00000
271 -2.7600 2.00002
272 -2.7395 2.00004
273 -2.7022 2.00011
274 -2.6583 2.00037
275 -2.6346 2.00068
276 -2.6205 2.00097
277 -2.5888 2.00204
278 -2.5562 2.00415
279 -2.5204 2.00838
280 -2.4865 2.01515
281 -2.4145 2.04098
282 -2.3632 2.06357
283 -2.3326 2.07077
284 -2.3047 2.06595
285 -2.2828 2.04983
286 -2.2622 2.02098
287 -2.2230 1.91902
288 -2.1144 1.26029
289 -2.1064 1.19473
290 -2.0606 0.80951
291 -2.0023 0.37354
292 -1.9031 -0.02309
293 -1.8655 -0.06408
294 -1.8222 -0.06912
295 -1.7876 -0.05723
296 -1.6598 -0.01076
297 -1.6298 -0.00615
298 -1.5920 -0.00281
299 -1.5469 -0.00099
300 -1.4926 -0.00024
301 -1.4757 -0.00015
302 -1.3877 -0.00001
303 -1.3827 -0.00001
304 -1.3036 -0.00000
305 -1.1964 -0.00000
306 -1.1471 -0.00000
307 -1.0642 -0.00000
308 -1.0419 -0.00000
309 -0.9485 -0.00000
310 -0.9001 -0.00000
311 -0.8177 -0.00000
312 -0.7028 -0.00000
313 -0.6471 -0.00000
314 -0.5972 -0.00000
315 -0.5188 -0.00000
316 -0.4600 -0.00000
317 -0.4046 -0.00000
318 -0.3229 -0.00000
319 -0.2925 -0.00000
320 -0.2156 -0.00000
321 -0.1637 -0.00000
322 -0.1397 -0.00000
323 -0.0918 -0.00000
324 -0.0292 -0.00000
325 0.0238 -0.00000
326 0.0408 -0.00000
327 0.0712 -0.00000
328 0.1188 -0.00000
329 0.1526 -0.00000
330 0.2053 -0.00000
331 0.2179 -0.00000
332 0.2725 -0.00000
333 0.3079 -0.00000
334 0.3256 -0.00000
335 0.3662 -0.00000
336 0.3899 -0.00000
337 0.4504 -0.00000
338 0.4674 -0.00000
339 0.5370 -0.00000
340 0.5501 -0.00000
341 0.5998 -0.00000
342 0.6328 -0.00000
343 0.6523 -0.00000
344 0.6685 -0.00000
345 0.7011 -0.00000
346 0.7648 -0.00000
347 0.7913 -0.00000
348 0.8141 -0.00000
349 0.8446 -0.00000
350 0.8765 -0.00000
351 0.9149 -0.00000
352 0.9404 -0.00000
353 0.9910 -0.00000
354 1.0290 -0.00000
355 1.0582 -0.00000
356 1.0833 -0.00000
357 1.1139 -0.00000
358 1.1686 -0.00000
359 1.1844 -0.00000
360 1.2215 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.484 27.191 0.003 0.019 0.002 0.005 0.035 0.003
27.191 37.950 0.004 0.026 0.002 0.007 0.049 0.004
0.003 0.004 4.330 -0.000 -0.002 8.077 -0.000 -0.003
0.019 0.026 -0.000 4.328 0.000 -0.000 8.073 0.001
0.002 0.002 -0.002 0.000 4.325 -0.003 0.001 8.068
0.005 0.007 8.077 -0.000 -0.003 15.077 0.000 -0.006
0.035 0.049 -0.000 8.073 0.001 0.000 15.069 0.001
0.003 0.004 -0.003 0.001 8.068 -0.006 0.001 15.061
total augmentation occupancy for first ion, spin component: 1
7.274 -3.415 -1.313 2.018 0.244 0.503 -0.785 -0.099
-3.415 1.920 0.862 -1.552 -0.143 -0.298 0.538 0.058
-1.313 0.862 3.060 -0.665 -0.572 -0.878 0.221 0.288
2.018 -1.552 -0.665 4.073 -0.070 0.214 -1.198 0.041
0.244 -0.143 -0.572 -0.070 3.384 0.290 0.043 -0.863
0.503 -0.298 -0.878 0.214 0.290 0.277 -0.076 -0.114
-0.785 0.538 0.221 -1.198 0.043 -0.076 0.376 -0.015
-0.099 0.058 0.288 0.041 -0.863 -0.114 -0.015 0.247
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185473.89482183893.89342************ -8.32862 96.34729 -28.74147
Hartree189665.91963188530.23873************ -115.70635 46.71562 60.04283
E(xc) -2232.72056 -2229.94383 -2229.92150 -1.36612 -0.10790 -0.46904
Local ************************373135.58117 78.01763 -134.04420 -50.56822
n-local 2002.50482 1882.33997 1941.00715 41.01363 1.83241 0.17427
augment -162.78772 -150.24598 -171.80095 -5.63494 -0.32918 1.16852
Kinetic 7518.70472 7421.17288 7423.03034 19.31972 -1.92751 34.06745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.0746104 -5.2557779 0.5145474 7.3149534 8.4865387 15.6743346
in kB 3.2813839 -1.0728860 0.1050369 1.4932349 1.7323960 3.1996737
external PRESSURE = 0.7711782 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 -.495E+02 0.186E+03 -.439E+01 0.476E+02 -.191E+03 -.100E+01 0.206E+01 0.530E+01 -.930E-03 0.308E-02 -.341E-02
-.961E+01 0.194E+02 0.168E+03 0.943E+01 -.183E+02 -.177E+03 0.478E-01 -.238E+01 0.916E+01 0.313E-03 0.644E-03 -.595E-02
0.724E+00 -.422E+01 0.410E+03 -.576E+00 0.420E+01 -.412E+03 -.866E-01 0.341E-01 0.158E+01 -.140E-03 0.145E-02 -.366E-02
0.286E+01 -.173E+01 0.413E+03 -.298E+01 0.194E+01 -.414E+03 0.724E-01 -.704E-01 0.129E+01 -.138E-03 0.191E-02 -.394E-02
0.162E+01 0.224E+01 0.297E+03 -.126E+01 -.209E+01 -.297E+03 -.108E+00 -.580E+00 -.706E+00 0.140E-03 0.144E-02 -.490E-02
0.172E+01 -.524E+01 0.162E+03 -.231E+01 0.599E+01 -.169E+03 0.405E-01 -.172E+01 0.648E+01 0.182E-03 0.105E-03 -.491E-02
0.132E+01 -.243E+01 0.519E+03 -.131E+01 0.246E+01 -.522E+03 0.116E-01 -.503E-01 0.257E+01 -.218E-03 0.172E-02 -.212E-02
-.452E+01 -.613E+02 0.189E+03 0.458E+01 0.602E+02 -.196E+03 -.131E+00 0.793E+00 0.697E+01 -.382E-03 0.121E-02 -.184E-02
-.790E+01 -.226E+01 0.427E+03 0.779E+01 0.220E+01 -.428E+03 0.149E+00 0.157E+00 0.154E+01 -.819E-04 -.718E-03 -.353E-02
0.235E+01 -.542E+01 0.416E+03 -.221E+01 0.523E+01 -.418E+03 -.164E+00 0.244E+00 0.109E+01 -.416E-03 -.799E-04 -.354E-02
-.417E+01 -.106E+02 0.290E+03 0.343E+01 0.102E+02 -.290E+03 0.818E+00 0.179E+00 0.541E-01 -.586E-03 0.525E-03 -.371E-02
0.809E+01 -.562E+01 0.167E+03 -.792E+01 0.468E+01 -.175E+03 -.439E+00 0.960E+00 0.711E+01 -.996E-04 -.786E-03 -.234E-02
-.199E+01 -.281E+01 0.525E+03 0.226E+01 0.255E+01 -.527E+03 -.195E+00 0.117E+00 0.227E+01 -.157E-03 -.518E-03 -.219E-02
-.486E+02 0.248E+02 0.231E+03 0.490E+02 -.260E+02 -.240E+03 -.136E+01 0.114E+01 0.797E+01 -.627E-03 -.525E-03 -.111E-02
-.178E+01 0.706E+01 0.428E+03 0.165E+01 -.695E+01 -.429E+03 -.424E-01 -.403E+00 0.749E+00 0.452E-03 -.180E-02 -.419E-02
-.618E+01 0.310E+01 0.417E+03 0.636E+01 -.320E+01 -.418E+03 -.183E+00 0.222E-01 0.137E+01 -.271E-03 -.183E-02 -.422E-02
-.200E+02 0.446E+01 0.302E+03 0.196E+02 -.462E+01 -.301E+03 0.541E+00 0.252E+00 0.883E-01 -.486E-03 -.125E-02 -.385E-02
-.407E+02 -.127E+01 0.205E+03 0.404E+02 -.102E+01 -.211E+03 0.983E-01 0.252E+01 0.485E+01 0.388E-03 -.156E-02 -.249E-02
-.355E+01 0.343E+01 0.527E+03 0.338E+01 -.376E+01 -.529E+03 0.117E+00 0.358E+00 0.241E+01 0.158E-03 -.167E-02 -.185E-02
0.352E+01 0.530E+02 0.198E+03 -.309E+01 -.515E+02 -.206E+03 -.619E+00 0.242E+00 0.986E+01 0.738E-03 0.313E-03 -.375E-02
0.195E+01 0.271E+01 0.414E+03 -.201E+01 -.273E+01 -.415E+03 -.113E+00 -.220E+00 0.138E+01 0.247E-03 0.758E-03 -.446E-02
-.260E+01 0.725E+01 0.414E+03 0.259E+01 -.691E+01 -.415E+03 0.158E+00 -.204E+00 0.946E+00 0.133E-03 0.388E-03 -.439E-02
-.579E+01 0.174E+02 0.313E+03 0.544E+01 -.175E+02 -.311E+03 0.547E+00 -.219E+00 -.196E+01 0.195E-03 -.963E-03 -.469E-02
-.530E-01 0.365E+01 0.521E+03 0.288E-01 -.331E+01 -.523E+03 0.582E-01 -.415E+00 0.255E+01 0.200E-03 0.551E-03 -.164E-02
-.403E+01 -.371E+01 0.413E+03 0.415E+01 0.342E+01 -.414E+03 -.172E-01 0.300E+00 0.138E+01 0.304E-03 0.190E-02 -.419E-02
-.644E+01 -.490E+01 0.291E+03 0.594E+01 0.464E+01 -.292E+03 0.310E+00 0.831E+00 0.366E+00 -.149E-03 0.147E-02 -.475E-02
0.200E+01 -.174E+00 0.407E+03 -.189E+01 0.523E-01 -.408E+03 -.179E+00 0.818E-01 0.982E+00 -.138E-03 0.116E-02 -.440E-02
-.103E+02 -.224E+02 0.178E+03 0.106E+02 0.205E+02 -.183E+03 -.151E+01 0.247E+01 0.483E+01 -.307E-03 0.776E-03 -.296E-02
-.118E+01 -.146E+01 0.517E+03 0.140E+01 0.104E+01 -.520E+03 -.196E+00 0.369E+00 0.229E+01 0.537E-04 0.180E-02 -.193E-02
0.348E+02 -.283E+02 0.174E+03 -.320E+02 0.283E+02 -.182E+03 -.309E+01 0.554E+00 0.827E+01 0.235E-02 -.125E-04 -.234E-03
-.996E-01 -.221E+01 0.521E+03 0.741E-01 0.224E+01 -.523E+03 -.875E-02 -.302E-01 0.275E+01 -.965E-05 0.190E-02 -.210E-02
0.454E+01 -.101E+02 0.425E+03 -.448E+01 0.990E+01 -.426E+03 -.711E-01 0.466E-01 0.136E+01 0.210E-03 0.365E-03 -.341E-02
0.107E+02 -.130E+02 0.295E+03 -.102E+02 0.132E+02 -.296E+03 -.515E+00 -.539E-01 0.845E+00 0.196E-03 0.113E-02 -.383E-02
-.483E+01 -.109E+02 0.417E+03 0.487E+01 0.106E+02 -.418E+03 -.127E+00 0.235E+00 0.853E+00 0.287E-03 0.884E-03 -.328E-02
-.109E+02 -.920E+01 0.298E+03 0.988E+01 0.883E+01 -.297E+03 0.104E+01 0.450E+00 -.868E+00 0.213E-03 0.104E-02 -.333E-02
-.116E+02 -.291E+02 0.214E+03 0.110E+02 0.275E+02 -.219E+03 0.467E+00 0.448E+00 0.481E+01 0.832E-03 -.645E-03 -.168E-02
-.388E+00 -.680E+01 0.526E+03 0.486E+00 0.633E+01 -.529E+03 -.724E-01 0.475E+00 0.255E+01 0.186E-03 0.619E-03 -.221E-02
0.800E+01 0.167E+02 0.221E+03 -.988E+01 -.150E+02 -.227E+03 0.177E+01 -.188E+01 0.627E+01 -.301E-03 -.130E-02 -.170E-02
0.325E+01 -.445E+01 0.525E+03 -.318E+01 0.437E+01 -.527E+03 -.123E+00 0.134E+00 0.256E+01 -.173E-03 0.155E-03 -.231E-02
0.538E+01 0.401E+01 0.418E+03 -.550E+01 -.393E+01 -.419E+03 0.814E-02 -.177E+00 0.136E+01 -.427E-03 -.155E-02 -.383E-02
0.159E+02 0.304E+01 0.307E+03 -.143E+02 -.218E+01 -.306E+03 -.166E+01 -.598E+00 -.699E+00 0.587E-04 -.827E-03 -.349E-02
0.409E+01 0.145E+01 0.433E+03 -.401E+01 -.971E+00 -.434E+03 -.255E-01 -.384E+00 0.106E+01 0.463E-03 -.100E-02 -.354E-02
0.539E+01 -.540E+01 0.327E+03 -.537E+01 0.537E+01 -.326E+03 0.290E+00 -.527E+00 -.197E+01 0.453E-03 -.423E-03 -.323E-02
0.142E+02 0.868E+01 0.201E+03 -.155E+02 -.580E+01 -.207E+03 0.593E+00 -.535E+01 0.269E+01 -.418E-03 -.776E-03 0.601E-03
0.374E+01 0.162E+01 0.528E+03 -.368E+01 -.163E+01 -.531E+03 -.340E-01 -.543E-01 0.235E+01 0.490E-04 -.136E-02 -.217E-02
0.134E+02 0.142E+02 0.204E+03 -.128E+02 -.113E+02 -.210E+03 -.622E+00 -.464E+01 0.541E+01 -.206E-03 -.236E-03 -.305E-02
-.491E-01 0.217E+01 0.522E+03 0.115E+00 -.220E+01 -.525E+03 -.108E+00 0.145E+00 0.269E+01 -.347E-03 -.166E-02 -.213E-02
-.182E+01 0.611E+01 0.412E+03 0.188E+01 -.627E+01 -.413E+03 -.502E-01 0.244E+00 0.154E+01 -.640E-03 -.630E-03 -.456E-02
-.469E+01 0.415E+01 0.296E+03 0.502E+01 -.402E+01 -.296E+03 -.469E+00 0.353E+00 0.354E+00 -.451E-03 -.119E-02 -.455E-02
0.620E+01 0.724E+01 0.417E+03 -.628E+01 -.713E+01 -.418E+03 0.177E-01 -.937E-01 0.126E+01 0.114E-03 -.128E-02 -.428E-02
0.856E+01 0.461E+01 0.300E+03 -.884E+01 -.476E+01 -.299E+03 0.430E+00 -.121E+00 -.332E+00 -.154E-03 -.138E-02 -.387E-02
-.561E+01 -.531E+01 0.171E+03 0.485E+01 0.473E+01 -.177E+03 0.531E+00 0.109E+01 0.479E+01 -.663E-04 0.587E-03 -.644E-02
0.119E+01 0.411E+01 0.520E+03 -.118E+01 -.422E+01 -.523E+03 0.455E-01 0.866E-02 0.259E+01 -.317E-03 -.873E-03 -.183E-02
0.604E+01 0.336E+02 0.167E+03 -.408E+01 -.325E+02 -.175E+03 -.116E+01 -.118E+01 0.737E+01 -.687E-03 0.763E-03 -.362E-02
-.204E+01 0.411E+01 0.520E+03 0.209E+01 -.417E+01 -.523E+03 -.113E+00 0.103E+00 0.261E+01 -.926E-04 -.216E-03 -.171E-02
-.256E+01 0.815E+01 0.287E+03 0.189E+01 -.851E+01 -.286E+03 0.693E+00 0.155E+00 -.555E+00 -.431E-03 0.202E-03 -.540E-02
0.164E+01 0.144E+01 0.518E+03 -.181E+01 -.115E+01 -.521E+03 0.126E+00 -.251E+00 0.244E+01 -.707E-04 0.850E-03 -.187E-02
0.101E+02 -.364E+01 0.292E+03 -.879E+01 0.441E+01 -.292E+03 -.127E+01 -.235E+00 -.786E-01 -.255E-03 0.149E-02 -.479E-02
-.160E+01 -.526E+01 0.520E+03 0.154E+01 0.517E+01 -.523E+03 -.279E-01 0.150E+00 0.257E+01 0.128E-03 0.125E-02 -.201E-02
-.735E+01 -.223E+02 0.315E+03 0.748E+01 0.224E+02 -.314E+03 -.607E+00 0.799E+00 -.688E+00 -.780E-04 0.184E-03 -.298E-02
-.210E+01 -.892E+00 0.531E+03 0.207E+01 0.125E+01 -.534E+03 -.201E-01 -.316E+00 0.290E+01 0.270E-03 -.103E-02 -.201E-02
0.810E+01 0.151E+02 0.329E+03 -.619E+01 -.148E+02 -.329E+03 -.171E+01 -.471E+00 0.225E+00 0.527E-03 -.118E-02 -.340E-02
0.221E+01 0.548E+01 0.527E+03 -.221E+01 -.493E+01 -.529E+03 -.132E-01 -.458E+00 0.217E+01 0.365E-03 -.155E-02 -.179E-02
0.136E+02 0.114E+02 0.296E+03 -.121E+02 -.107E+02 -.295E+03 -.141E+01 -.716E+00 -.590E-01 0.578E-03 -.780E-04 -.528E-02
-.243E+02 0.513E+02 -.395E+03 0.257E+02 -.709E+02 0.407E+03 -.867E+00 0.194E+02 -.119E+02 -.195E-02 -.722E-03 -.261E-02
0.473E+02 -.308E+02 -.443E+03 -.710E+02 0.375E+02 0.431E+03 0.236E+02 -.729E+01 0.122E+02 -.466E-02 0.157E-03 -.107E-01
-.574E+02 0.385E+02 -.339E+03 0.648E+02 -.462E+02 0.347E+03 -.728E+01 0.765E+01 -.856E+01 -.168E-03 0.118E-02 -.235E-02
0.508E+02 0.651E+02 -.210E+03 -.593E+02 -.645E+02 0.202E+03 0.837E+01 -.550E+00 0.789E+01 -.275E-02 -.276E-02 -.530E-03
-.239E+01 0.741E+01 -.429E+03 0.779E+01 -.164E+00 0.446E+03 -.611E+01 -.721E+01 -.164E+02 0.254E-02 -.657E-03 -.577E-02
-.341E+02 0.544E+02 -.431E+03 0.397E+02 -.736E+02 0.421E+03 -.601E+01 0.195E+02 0.115E+02 -.607E-03 -.559E-02 -.109E-01
0.233E+02 -.369E+01 -.384E+03 -.328E+02 0.475E+01 0.394E+03 0.958E+01 -.392E+00 -.105E+02 -.110E-02 0.135E-02 -.220E-02
-.414E+02 -.720E+02 -.281E+03 0.598E+02 0.876E+02 0.287E+03 -.185E+02 -.152E+02 -.652E+01 0.412E-03 -.176E-02 -.133E-02
-.272E+02 0.679E+02 -.936E+02 0.266E+02 -.889E+02 0.879E+02 0.112E+01 0.211E+02 0.573E+01 -.242E-02 -.247E-02 0.740E-02
-.596E+01 -.812E+02 -.368E+03 -.370E+01 0.886E+02 0.374E+03 0.985E+01 -.816E+01 -.676E+01 -.410E-02 -.508E-02 -.662E-03
-.238E+02 -.621E+02 -.369E+03 0.355E+02 0.727E+02 0.353E+03 -.117E+02 -.105E+02 0.170E+02 -.181E-02 -.165E-02 -.583E-02
0.482E+01 0.230E+02 -.217E+03 -.163E+01 -.267E+02 0.216E+03 -.322E+01 0.385E+01 0.104E+01 -.767E-03 0.317E-02 -.137E-02
0.356E+02 -.482E+02 -.193E+03 -.413E+02 0.501E+02 0.194E+03 0.557E+01 -.118E+01 -.102E+01 0.707E-03 -.283E-02 0.166E-03
-.281E+02 -.510E+02 -.306E+03 0.316E+02 0.539E+02 0.312E+03 -.273E+01 -.302E+01 -.556E+01 -.173E-02 -.756E-03 -.447E-02
-.471E+02 -.101E+03 -.431E+03 0.618E+02 0.112E+03 0.422E+03 -.146E+02 -.114E+02 0.101E+02 0.220E-02 0.112E-02 -.951E-02
-.302E+02 0.670E+02 -.130E+03 0.337E+02 -.884E+02 0.130E+03 -.333E+01 0.205E+02 0.107E+01 -.183E-02 0.585E-02 -.266E-02
0.493E+02 0.878E+01 -.450E+03 -.612E+02 -.116E+01 0.440E+03 0.114E+02 -.797E+01 0.994E+01 -.551E-04 0.299E-02 -.106E-01
-.172E+02 -.484E+02 -.278E+03 0.330E+02 0.563E+02 0.269E+03 -.162E+02 -.788E+01 0.851E+01 0.264E-02 0.281E-02 -.250E-02
-.696E+02 0.884E+02 -.321E+03 0.758E+02 -.104E+03 0.317E+03 -.562E+01 0.153E+02 0.499E+01 0.213E-02 0.758E-03 -.468E-02
0.480E+02 0.194E+00 -.155E+03 -.668E+02 0.646E+01 0.148E+03 0.185E+02 -.695E+01 0.661E+01 0.220E-02 -.403E-02 -.184E-02
-.518E+02 0.534E+02 -.239E+03 0.644E+02 -.634E+02 0.242E+03 -.130E+02 0.104E+02 -.315E+01 0.124E-02 0.178E-02 -.328E-02
0.670E+02 0.676E+02 -.743E+02 -.721E+02 -.750E+02 0.697E+02 0.560E+01 0.735E+01 0.499E+01 -.207E-02 -.334E-02 0.140E-02
-.256E+02 -.284E+02 -.135E+03 0.240E+02 0.153E+02 0.136E+03 0.230E+01 0.135E+02 -.158E+01 -.494E-03 -.240E-02 0.298E-02
-.172E+03 -.240E+02 -.280E+03 0.194E+03 0.337E+02 0.281E+03 -.201E+02 -.113E+02 -.215E+01 -.290E-02 -.281E-02 -.780E-02
-.505E+01 0.735E+02 -.388E+03 0.158E+01 -.901E+02 0.371E+03 0.316E+01 0.162E+02 0.176E+02 -.103E-03 0.238E-02 -.108E-01
0.882E+02 0.136E+01 -.381E+03 -.108E+03 0.527E+01 0.398E+03 0.206E+02 -.600E+01 -.172E+02 -.391E-02 0.138E-02 0.202E-02
0.639E+02 0.972E+02 -.219E+03 -.656E+02 -.117E+03 0.219E+03 0.171E+01 0.201E+02 0.949E+00 0.218E-02 -.943E-03 0.323E-04
0.678E+02 -.111E+03 -.140E+03 -.814E+02 0.123E+03 0.140E+03 0.133E+02 -.115E+02 -.944E+00 0.155E-02 -.550E-02 0.257E-02
-.181E+02 -.233E+02 -.290E+03 0.273E+02 0.358E+02 0.282E+03 -.921E+01 -.122E+02 0.818E+01 -.345E-03 -.725E-02 -.221E-02
0.113E+02 0.220E+02 -.441E+03 -.116E+02 -.362E+02 0.453E+03 0.147E+01 0.141E+02 -.119E+02 -.953E-03 -.412E-02 -.513E-02
0.229E+02 -.115E+02 -.370E+03 -.401E+02 0.172E+02 0.356E+03 0.172E+02 -.570E+01 0.136E+02 -.287E-02 0.247E-02 -.704E-02
0.263E+02 -.508E+02 -.389E+03 -.164E+02 0.591E+02 0.386E+03 -.108E+02 -.824E+01 0.357E+01 0.326E-02 0.267E-02 -.506E-02
-.294E+01 -.184E+02 -.173E+03 0.381E+01 0.246E+02 0.170E+03 -.180E+01 -.695E+01 0.168E+01 0.127E-02 -.750E-02 -.395E-02
0.773E+02 0.630E+02 -.364E+03 -.902E+02 -.574E+02 0.358E+03 0.123E+02 -.625E+01 0.531E+01 0.478E-02 -.371E-03 -.613E-02
0.326E+01 -.459E+02 -.388E+03 0.343E+01 0.589E+02 0.396E+03 -.698E+01 -.132E+02 -.776E+01 -.702E-03 0.307E-02 -.397E-02
-.819E+01 -.308E+02 -.652E+02 0.169E+02 0.407E+02 0.624E+02 -.943E+01 -.953E+01 0.194E+01 0.145E-02 0.700E-03 0.394E-02
-.714E+02 0.183E+03 -.672E+03 0.782E+02 -.213E+03 0.663E+03 -.718E+01 0.288E+02 0.982E+01 0.520E-02 -.609E-02 -.164E-02
0.437E+01 0.126E+02 -.344E+03 -.621E+01 -.103E+02 0.342E+03 0.220E+01 -.204E+01 0.149E+01 -.175E-02 0.518E-03 -.144E-02
-.218E+02 -.149E+02 -.373E+03 0.199E+02 0.105E+02 0.367E+03 0.265E+01 0.450E+01 0.603E+01 -.107E-03 -.102E-02 -.108E-02
0.786E+01 -.123E+02 -.387E+03 -.470E+01 0.957E+01 0.383E+03 -.366E+01 0.298E+01 0.416E+01 -.110E-02 0.223E-03 -.433E-03
-.143E+02 0.184E+02 -.368E+03 0.150E+02 -.163E+02 0.364E+03 -.476E+00 -.244E+01 0.359E+01 -.148E-02 0.689E-03 -.600E-03
0.150E+02 -.369E+02 -.372E+03 -.986E+01 0.354E+02 0.368E+03 -.533E+01 0.185E+01 0.459E+01 0.290E-03 0.117E-02 -.186E-02
0.956E+01 -.269E+01 -.394E+03 -.110E+02 0.468E+01 0.392E+03 0.182E+01 -.190E+01 0.147E+01 -.368E-03 -.692E-03 -.169E-02
0.104E+02 0.243E+02 -.313E+03 -.717E+01 -.214E+02 0.308E+03 -.317E+01 -.269E+01 0.424E+01 0.707E-03 0.161E-02 -.133E-02
-.788E+01 -.596E+01 -.415E+03 0.689E+01 0.425E+01 0.411E+03 0.153E+01 0.127E+01 0.376E+01 -.526E-03 0.226E-03 -.253E-02
-.368E+01 0.148E+02 -.365E+03 0.224E+01 -.169E+02 0.364E+03 0.156E+01 0.244E+01 0.849E+00 0.579E-03 -.306E-03 -.229E-02
-.637E+01 0.267E+02 -.319E+03 0.132E+02 -.296E+02 0.310E+03 -.678E+01 0.337E+01 0.965E+01 -.140E-03 0.272E-04 -.834E-03
-.179E+02 -.895E+02 -.279E+03 0.213E+02 0.828E+02 0.278E+03 -.450E+01 0.809E+01 0.653E+00 -.890E-03 -.106E-02 0.636E-03
-.360E+02 0.103E+02 -.324E+03 0.351E+02 -.773E+01 0.323E+03 0.128E+01 -.268E+01 0.400E+00 -.374E-03 -.611E-03 -.416E-03
-.200E+02 0.136E+02 -.346E+03 0.154E+02 -.198E+02 0.340E+03 0.573E+01 0.617E+01 0.514E+01 0.435E-03 0.209E-02 -.242E-02
0.381E+02 0.178E+02 -.198E+03 -.364E+02 -.146E+02 0.205E+03 -.181E+01 -.267E+01 -.502E+01 0.206E-03 -.194E-02 -.193E-03
0.351E+02 -.368E+02 -.411E+03 -.349E+02 0.371E+02 0.411E+03 -.104E-01 -.449E+00 0.429E+00 0.309E-04 -.143E-02 -.190E-03
0.182E+02 -.101E+02 -.292E+03 -.185E+02 0.109E+02 0.290E+03 0.411E+00 -.108E+01 0.222E+01 0.720E-03 0.358E-04 -.107E-02
-.593E+01 -.277E+01 -.371E+03 0.696E+01 0.698E+01 0.365E+03 -.587E+00 -.433E+01 0.654E+01 0.142E-02 0.748E-03 -.716E-03
-.225E+02 0.188E+01 -.402E+03 0.203E+02 -.524E+01 0.399E+03 0.309E+01 0.395E+01 0.255E+01 -.298E-04 0.173E-02 -.981E-03
0.990E+01 0.166E+02 -.313E+03 -.102E+02 -.145E+02 0.311E+03 0.116E+01 -.123E+01 0.253E+01 0.256E-02 0.214E-03 -.148E-02
0.339E+01 0.296E+01 -.433E+03 -.516E+01 -.773E+00 0.430E+03 0.197E+01 -.296E+01 0.267E+01 0.695E-03 0.625E-03 -.219E-02
-.184E+02 -.128E+01 -.368E+03 0.160E+02 -.126E+01 0.364E+03 0.318E+01 0.366E+01 0.499E+01 -.145E-02 -.112E-02 -.712E-03
0.198E+02 0.881E+01 -.427E+03 -.172E+02 -.108E+02 0.422E+03 -.317E+01 0.234E+01 0.486E+01 -.103E-03 0.979E-03 -.130E-02
0.460E-02 0.154E+02 -.374E+03 0.151E+01 -.104E+02 0.369E+03 -.155E+01 -.559E+01 0.473E+01 0.650E-03 -.675E-03 -.812E-03
0.860E+01 -.208E+02 -.338E+03 -.109E+02 0.218E+02 0.337E+03 0.145E+01 0.717E-01 0.134E+01 -.205E-02 -.617E-03 -.176E-04
-.460E+01 -.423E+00 -.261E+03 0.461E+01 0.415E+00 0.261E+03 -.123E-01 0.749E-02 -.119E+00 0.233E-04 -.225E-03 0.123E-02
0.126E+03 -.245E+02 -.567E+03 -.126E+03 0.242E+02 0.567E+03 0.251E-01 0.306E+00 0.917E+00 -.562E-03 0.539E-03 0.509E-03
0.244E+02 -.599E+02 -.555E+03 -.257E+02 0.632E+02 0.561E+03 0.166E+01 -.174E+01 -.491E+01 0.886E-03 -.219E-02 -.340E-02
-.948E+02 0.772E+01 -.623E+03 0.961E+02 -.913E+01 0.622E+03 -.206E+00 -.133E+01 -.226E+01 0.153E-02 -.350E-02 -.495E-02
0.435E+02 -.299E+02 -.666E+02 -.481E+02 0.329E+02 0.667E+02 0.459E+01 -.300E+01 -.131E+00 -.971E-04 -.160E-05 0.303E-03
0.988E+01 0.504E+02 -.768E+02 -.110E+02 -.554E+02 0.785E+02 0.111E+01 0.511E+01 -.168E+01 0.516E-05 -.859E-04 0.299E-03
-.213E+02 0.121E+01 -.299E+02 0.232E+02 -.134E+01 0.248E+02 -.197E+01 0.139E+00 0.510E+01 0.484E-04 -.131E-03 0.163E-03
0.481E+02 0.511E+02 -.151E+03 -.509E+02 -.565E+02 0.152E+03 0.277E+01 0.481E+01 -.124E+01 -.629E-04 0.276E-03 0.125E-03
0.540E+02 -.383E+02 -.118E+03 -.574E+02 0.412E+02 0.115E+03 0.371E+01 -.301E+01 0.245E+01 0.206E-03 -.222E-03 0.310E-03
0.188E+02 -.373E+02 -.182E+03 -.182E+02 0.398E+02 0.187E+03 -.272E+00 -.266E+01 -.464E+01 -.257E-03 -.189E-04 -.124E-04
-.912E+01 -.749E+02 -.118E+03 0.985E+01 0.795E+02 0.117E+03 -.518E+00 -.461E+01 0.132E+01 -.174E-03 -.161E-03 -.274E-03
0.277E+02 0.122E+02 -.118E+03 -.277E+02 -.126E+02 0.120E+03 -.418E+00 0.444E+00 -.235E+01 0.239E-03 -.600E-04 0.434E-04
-.369E+02 -.222E+02 -.880E+02 0.406E+02 0.244E+02 0.913E+02 -.374E+01 -.225E+01 -.335E+01 0.505E-04 -.217E-04 0.360E-03
-.267E+02 -.565E+02 -.167E+03 0.288E+02 0.650E+02 0.172E+03 -.142E+01 -.600E+01 -.321E+01 0.129E-03 0.624E-03 -.313E-04
0.174E+02 0.499E+02 -.174E+03 -.212E+02 -.551E+02 0.178E+03 0.327E+01 0.432E+01 -.308E+01 -.376E-03 -.828E-03 -.147E-03
-.637E+02 0.290E+02 -.133E+03 0.665E+02 -.303E+02 0.132E+03 -.383E+01 0.228E+01 0.156E+01 -.172E-03 -.344E-03 -.452E-03
-----------------------------------------------------------------------------------------------
0.179E+02 -.373E+02 -.266E+03 0.142E-12 -.497E-13 0.267E-11 -.180E+02 0.374E+02 0.267E+03 -.466E-02 -.380E-01 -.355E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.765407 0.155145 -0.296398
-2.39143 18.28492 10.79530 -0.135543 -1.236922 0.568032
8.90215 15.88120 8.06106 0.062649 0.009817 0.048687
0.13751 17.08306 8.06106 -0.043714 0.147274 -0.028675
-0.53805 18.88584 9.42818 0.251670 -0.421512 -0.024987
-1.04031 14.67935 10.79530 -0.549089 -0.961700 -1.286493
-1.71587 16.48213 6.69394 0.027454 -0.018811 -0.106031
7.72433 13.47749 10.79530 -0.063443 -0.352042 0.512494
6.54652 11.07378 8.06106 0.046164 0.093208 0.052823
10.25328 12.27563 8.06106 -0.021241 0.055751 -0.117198
9.57771 14.07842 9.42818 0.075898 -0.256194 0.431396
9.07546 9.87192 10.79530 -0.269442 0.018895 -0.217202
8.39990 11.67470 6.69394 0.076121 -0.144201 -0.033148
5.36870 8.67006 10.79530 -0.959537 -0.008806 -0.681475
4.19088 6.26635 8.06106 -0.168493 -0.294873 -0.173631
7.89764 7.46821 8.06106 -0.008792 -0.079747 0.038585
7.22208 9.27099 9.42818 0.089717 0.091833 0.398101
6.71982 5.06449 10.79530 -0.263220 0.224484 -0.654662
6.04426 6.86728 6.69394 -0.060365 0.022176 0.016852
3.01306 3.86264 10.79530 -0.192381 1.705079 2.304264
1.83524 1.45892 8.06106 -0.174746 -0.234435 0.062489
5.54200 2.66078 8.06106 0.145510 0.131021 -0.023443
4.86644 4.46357 9.42818 0.197819 -0.249305 -0.380583
3.68862 2.05985 6.69394 0.035050 -0.074251 -0.026406
3.84427 18.28492 8.06106 0.102341 0.011009 0.000188
6.21756 0.85800 9.42818 -0.198866 0.572429 0.251214
10.59988 0.25707 8.06106 -0.064214 -0.038862 -0.147260
6.37321 17.08306 10.79530 -1.238487 0.574071 -0.868497
5.69765 18.88584 6.69394 0.026880 -0.049416 -0.026618
2.66645 15.88120 10.79530 -0.267689 0.482795 -0.239307
1.99089 17.68399 6.69394 -0.033402 0.002508 -0.127740
1.48863 13.47749 8.06106 -0.008494 -0.126860 0.019771
0.81307 15.28027 9.42818 -0.031355 0.134491 0.314837
5.19539 14.67935 8.06106 -0.091438 -0.064435 -0.075761
4.51983 16.48213 9.42818 0.024100 0.084321 -0.104325
4.01758 12.27563 10.79530 -0.167702 -1.128566 -0.328257
3.34201 14.07842 6.69394 0.026790 0.002099 -0.092260
0.31082 11.07378 10.79530 -0.106580 -0.184120 0.946394
-0.36475 12.87656 6.69394 -0.051587 0.056994 -0.084498
-0.86700 8.67006 8.06106 -0.113529 -0.102868 0.000291
-1.54256 10.47285 9.42818 -0.023571 0.264339 0.025236
2.83976 9.87192 8.06106 0.050320 0.098347 0.031664
2.16420 11.67470 9.42818 0.305737 -0.560228 -0.451066
1.66194 7.46821 10.79530 -0.744731 -2.472187 -3.367400
0.98638 9.27099 6.69394 0.027310 -0.067779 -0.015274
10.42658 6.26635 10.79530 -0.107973 -1.719362 0.222216
9.75102 8.06914 6.69394 -0.041260 0.111777 -0.137818
9.24876 3.86264 8.06106 0.009376 0.074149 0.021948
8.57320 5.66542 9.42818 -0.137186 0.479785 0.525984
0.48412 5.06449 8.06106 -0.059948 0.011017 -0.073250
-0.19144 6.86728 9.42818 0.148476 -0.277348 0.389238
11.77770 2.66078 10.79530 -0.221112 0.514510 -1.258752
11.10214 4.46357 6.69394 0.047205 -0.105587 -0.102336
8.07094 1.45892 10.79530 0.803398 -0.136892 -0.019498
7.39538 3.26171 6.69394 -0.060540 0.036859 -0.121051
9.92432 2.05985 9.42818 0.020707 -0.205671 0.318691
-0.01814 0.85800 6.69394 -0.035347 0.042629 -0.106200
8.22659 17.68399 9.42818 -0.001423 0.534358 0.163410
7.04877 15.28027 6.69394 -0.087146 0.056165 -0.064612
5.87095 12.87656 9.42818 -0.477676 0.925499 -0.065670
4.69314 10.47285 6.69394 -0.046672 0.037068 -0.161490
3.51532 8.06914 9.42818 0.207637 -0.179681 -0.518887
2.33750 5.66542 6.69394 -0.005537 0.081394 -0.017228
1.15968 3.26171 9.42818 0.080807 -0.068482 0.284774
6.48408 16.47516 12.37021 0.473838 -0.222822 0.032417
7.53113 19.00220 12.61080 -0.102350 -0.583784 0.893589
8.72104 2.05408 12.25942 0.034306 -0.052807 -0.224878
10.05848 4.74785 12.06463 -0.085353 0.072956 -0.794791
11.52496 2.42494 12.44313 -0.706632 0.033830 0.326481
8.13604 6.75693 12.69447 -0.464588 0.312233 0.985169
9.24649 9.36829 12.46443 0.095099 0.664311 -0.501912
10.75707 7.12071 12.19718 -0.204741 0.488332 -0.016982
7.47789 11.98710 11.70385 0.567366 0.106359 0.116250
8.27487 14.25084 12.32523 0.193631 -0.792979 -0.461051
10.01932 11.97032 12.46487 -0.007194 0.049040 0.651541
9.38786 17.03126 11.95252 -0.033216 0.116149 -0.264028
3.11642 13.19378 11.88910 -0.108153 0.722424 0.134548
3.68823 15.78752 12.12432 0.792393 -0.140468 0.347828
5.58117 13.59410 12.54778 0.095283 0.221526 0.626559
2.02058 18.22748 11.69447 0.236485 -0.878152 0.182138
6.37852 1.39507 12.57053 -0.467922 -0.338822 0.741381
4.90873 18.33376 12.16239 -0.374366 -0.001487 -0.246177
4.20291 3.69131 12.23337 0.628251 0.166522 0.193227
5.74325 6.08449 11.90784 -0.306617 -0.302191 -0.521292
7.00319 3.97193 12.03798 -0.425174 0.339652 -0.215814
3.93914 8.77320 11.85193 0.541467 -0.007976 0.379228
4.67126 11.10563 11.85782 0.704606 0.315277 0.272047
6.22779 8.85396 12.35896 1.784635 -1.591057 -1.254927
-0.00554 5.17089 12.53528 -0.305384 -0.421671 0.856553
1.24576 7.61579 12.40521 0.401537 0.632451 0.193622
-0.52056 10.10598 12.01753 0.005656 0.245687 0.228822
0.26450 12.50463 11.76677 -0.348865 0.593454 -0.392267
1.78589 10.59628 12.25977 0.022368 0.257736 -0.042078
-1.42745 14.83013 12.48152 1.235019 -0.116634 -0.172533
-0.56871 17.41241 12.39301 0.014601 0.002419 0.061858
1.37116 15.16509 12.35992 -0.917076 0.116771 0.265680
0.73661 0.43014 11.83456 -0.922511 -0.727567 -1.461923
2.00389 3.05568 12.32919 -0.626083 -0.670567 0.050509
3.56832 0.76684 12.31100 -0.290795 -0.156589 -0.116354
2.60297 5.47341 11.64301 -0.702909 0.410390 -0.928996
4.74633 8.47676 14.42528 -0.309995 -0.924472 0.479978
9.85553 3.23113 13.00805 0.364220 0.289490 -0.534026
9.42787 7.73617 13.22587 0.711537 0.120742 0.215327
8.56968 12.54914 13.17774 -0.498297 0.260257 -0.321510
7.92414 17.37759 13.08283 0.245351 -0.303434 0.108766
4.09994 14.25968 13.04732 -0.222650 0.343701 0.375799
4.80448 16.82847 13.19053 0.377321 0.086760 0.025314
3.35877 18.91054 12.74762 0.024380 0.279367 0.056045
7.27612 2.69932 13.32268 0.546121 -0.440053 -0.161511
5.50741 4.55450 13.05794 0.122996 0.384943 0.184945
6.52353 7.19587 13.00269 0.079492 0.492754 0.399166
4.94131 9.66085 13.16485 -1.098619 1.430990 0.437674
6.01837 11.96157 12.92241 0.436018 -0.123221 -0.444112
1.39623 5.93308 12.99648 1.082540 -0.094124 -0.268966
2.37571 9.01805 12.59032 -0.186445 0.537832 1.177816
0.50016 11.19242 13.41965 0.223725 -0.161183 -0.035087
1.50422 13.42926 12.64075 0.051034 -0.310252 0.174031
-0.06240 15.91287 13.08940 0.443191 -0.117606 0.199447
0.65521 18.34586 13.21186 0.886261 0.583149 0.125892
1.91429 1.34838 12.76839 0.873199 0.847534 0.606546
2.91736 4.16996 13.47675 0.191818 -0.770740 -0.321107
11.88496 0.74158 13.05232 0.808753 1.119482 0.926214
11.03818 5.59253 13.40944 -0.598428 0.310296 -0.437667
10.59692 10.49568 13.16010 -0.032461 -0.564179 -0.343035
9.44895 15.42535 12.96340 -0.853011 1.040588 0.017267
6.60217 9.21635 22.53016 -0.002748 -0.001136 -0.004355
2.74322 9.46021 16.02725 0.059334 0.047563 0.310307
4.21830 9.30682 15.47177 0.366515 1.559016 1.688229
5.08267 9.07330 16.73730 1.107007 -2.740719 -3.929576
5.68346 9.81698 22.55411 0.025152 -0.016255 -0.003083
6.37982 8.19485 22.86498 0.007264 0.025031 -0.009565
6.99676 9.18876 21.50581 -0.010232 0.000681 0.026643
2.22891 8.53203 16.26123 -0.032600 -0.550366 0.030478
2.00383 10.07951 15.49193 0.371461 -0.079018 -0.395125
2.83712 10.00404 16.98820 0.339293 -0.182939 0.036988
4.37051 10.36288 15.06163 0.212499 -0.005183 0.589564
2.64290 8.82544 14.09514 -0.391845 0.097016 -0.259074
7.34867 9.66504 23.19788 -0.011713 -0.009052 -0.013319
5.28091 9.94770 17.21501 0.641901 2.540683 1.850702
4.52803 8.35585 17.27443 -0.545290 -0.885278 1.412649
6.03609 8.53406 16.36673 -1.020918 0.997236 0.777695
-----------------------------------------------------------------------------------
total drift: -0.124996 0.045938 0.083030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -772.7830044456 eV
energy without entropy= -772.7951455255 energy(sigma->0) = -772.78705147
d Force = 0.7810750E-01[-0.517E-03, 0.157E+00] d Energy = 0.7851559E-01-0.408E-03
d Force =-0.4775899E+02[-0.472E+02,-0.483E+02] d Ewald =-0.4775643E+02-0.256E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.5707225E+00 (-0.8177724E+02)
number of electron 577.9999789 magnetization
augmentation part 8.6474105 magnetization
free energy = -0.772212275303E+03 energy without entropy= -0.772211974852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.2717958E+01 (-0.3016187E+01)
number of electron 577.9999790 magnetization
augmentation part 8.7621148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
0.6796
free energy = -0.774930233153E+03 energy without entropy= -0.774934025294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1937251E+00 (-0.5015183E-01)
number of electron 577.9999789 magnetization
augmentation part 8.7505034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
1.1122 1.1122
free energy = -0.774736508011E+03 energy without entropy= -0.774744673098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.1867813E-01 (-0.9679678E-01)
number of electron 577.9999790 magnetization
augmentation part 8.6309671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
1.2339 1.2339 0.4486
free energy = -0.774717829883E+03 energy without entropy= -0.774721040436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.3846676E-01 (-0.6212104E-01)
number of electron 577.9999791 magnetization
augmentation part 8.6086403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
1.5559 0.9776 0.5762 0.2982
free energy = -0.774679363124E+03 energy without entropy= -0.774706407752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.3038309E-01 (-0.1713473E-01)
number of electron 577.9999790 magnetization
augmentation part 8.6071433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
1.8947 0.8971 0.8554 0.8554 0.2655
free energy = -0.774648980038E+03 energy without entropy= -0.774652841179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1341384E-02 (-0.5025714E-02)
number of electron 577.9999790 magnetization
augmentation part 8.6224123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
2.1471 0.9824 0.9824 0.8734 0.4563 0.2699
free energy = -0.774647638655E+03 energy without entropy= -0.774654204295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.2040515E-02 (-0.3678446E-02)
number of electron 577.9999790 magnetization
augmentation part 8.6380193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9377
2.1889 0.9612 0.9612 0.8862 0.8862 0.2668 0.4129
free energy = -0.774645598139E+03 energy without entropy= -0.774649857035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1112251E-03 (-0.5654374E-03)
number of electron 577.9999790 magnetization
augmentation part 8.6458434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
2.2692 1.0985 1.0985 0.9596 0.9596 0.6240 0.2671 0.4032
free energy = -0.774645486914E+03 energy without entropy= -0.774650572378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.2167156E-03 (-0.1931329E-03)
number of electron 577.9999790 magnetization
augmentation part 8.6450499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
2.3486 1.1156 1.1156 1.0516 1.0516 0.6574 0.6574 0.2670 0.4386
free energy = -0.774645270199E+03 energy without entropy= -0.774650702290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.8452358E-04 (-0.2025454E-03)
number of electron 577.9999790 magnetization
augmentation part 8.6436723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
2.3891 1.2556 1.2556 0.9339 0.9339 0.7806 0.7806 0.2669 0.5423 0.4355
free energy = -0.774645354722E+03 energy without entropy= -0.774650893515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 12) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.3698491E-04 (-0.3433076E-04)
number of electron 577.9999790 magnetization
augmentation part 8.6420508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
2.4940 1.6479 0.9452 0.9452 1.1501 0.2670 0.7375 0.7375 0.7215 0.7215
0.4326
free energy = -0.774645317737E+03 energy without entropy= -0.774650907834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 13) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) :-0.1346033E-04 (-0.3895949E-04)
number of electron 577.9999790 magnetization
augmentation part 8.6425262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.5718 1.6259 0.9657 0.9657 1.2111 0.9044 0.9044 0.6731 0.6731 0.2670
0.4309 0.5498
free energy = -0.774645331198E+03 energy without entropy= -0.774650804058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 14) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.2634081E-04 (-0.7228231E-05)
number of electron 577.9999790 magnetization
augmentation part 8.6429050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
2.6069 1.8354 1.1008 1.1008 0.8609 0.8609 0.9028 0.9028 0.2670 0.7031
0.7031 0.4310 0.5592
free energy = -0.774645357539E+03 energy without entropy= -0.774650804969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 15) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2483396E-04 (-0.1494933E-05)
number of electron 577.9999790 magnetization
augmentation part 8.6432654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
2.6400 1.9505 0.9213 0.9213 1.2099 1.2099 0.9002 0.9002 0.2670 0.6488
0.6488 0.6851 0.4306 0.5320
free energy = -0.774645382373E+03 energy without entropy= -0.774650804073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 16) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2577759E-04 (-0.1171499E-05)
number of electron 577.9999790 magnetization
augmentation part 8.6433484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9992
2.6445 1.9462 1.6139 1.1730 0.9368 0.9368 0.9099 0.8354 0.8354 0.7106
0.7106 0.2670 0.5474 0.4319 0.4893
free energy = -0.774645408150E+03 energy without entropy= -0.774650843860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 17) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.2441183E-04 (-0.9844818E-06)
number of electron 577.9999790 magnetization
augmentation part 8.6433827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.7823 2.4328 1.5141 1.5141 0.9305 0.9305 1.0069 1.0069 0.8699 0.8699
0.7170 0.7170 0.2670 0.5644 0.4311 0.4407
free energy = -0.774645432562E+03 energy without entropy= -0.774650887240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 18) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3474046E-04 (-0.5587223E-06)
number of electron 577.9999790 magnetization
augmentation part 8.6433629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0820
3.1526 2.4326 1.6560 1.2339 1.2339 0.9455 0.9455 1.0944 0.8635 0.8528
0.8528 0.7179 0.7179 0.2670 0.5586 0.4316 0.4376
free energy = -0.774645467302E+03 energy without entropy= -0.774650928474E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 19) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1992465E-04 (-0.5726929E-06)
number of electron 577.9999790 magnetization
augmentation part 8.6432924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
3.0506 2.4194 1.6355 0.9457 0.9457 1.0507 1.0507 0.9810 0.9810 1.0478
1.0478 0.7357 0.7357 0.2670 0.5746 0.5746 0.4313 0.4369
free energy = -0.774645487227E+03 energy without entropy= -0.774650956176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5196089E-05 (-0.1553655E-06)
number of electron 577.9999790 magnetization
augmentation part 8.6432924 magnetization
free energy = -0.774645492423E+03 energy without entropy= -0.774650960373E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6607 2 -92.7314 3 -91.0969 4 -90.9979 5 -91.1887
6 -92.9644 7 -91.1891 8 -92.5571 9 -91.0855 10 -91.0066
11 -91.3044 12 -92.7926 13 -91.2511 14 -93.0444 15 -90.9738
16 -91.0366 17 -91.3899 18 -92.5282 19 -91.2427 20 -92.6483
21 -91.0203 22 -90.9151 23 -90.9786 24 -91.2220 25 -91.0519
26 -91.4369 27 -90.9939 28 -92.7458 29 -91.2342 30 -93.1005
31 -91.1443 32 -91.0618 33 -91.5634 34 -90.8861 35 -91.2186
36 -92.4346 37 -91.2064 38 -92.4576 39 -91.1995 40 -91.0620
41 -91.2458 42 -90.9200 43 -91.0530 44 -92.8218 45 -91.2716
46 -92.5433 47 -91.2122 48 -91.0866 49 -91.3086 50 -91.0398
51 -91.2355 52 -92.8837 53 -91.2078 54 -92.7893 55 -91.2018
56 -91.2828 57 -91.1932 58 -91.3357 59 -91.2490 60 -91.2008
61 -91.1775 62 -91.3752 63 -91.2430 64 -91.3707 65 -79.3940
66 -77.8081 67 -79.1725 68 -78.2485 69 -79.8249 70 -77.7553
71 -79.5316 72 -78.7298 73 -78.8413 74 -78.9260 75 -77.4755
76 -78.7764 77 -79.4067 78 -79.1259 79 -77.5572 80 -79.2347
81 -77.8451 82 -77.9819 83 -78.4660 84 -79.1947 85 -79.0230
86 -78.9261 87 -78.8455 88 -79.1453 89 -77.3456 90 -80.0395
91 -78.1207 92 -78.5858 93 -78.2009 94 -80.1962 95 -77.8750
96 -78.6373 97 -79.6449 98 -78.3503 99 -79.1482 100 -78.3660
101 -78.2161 102 -83.2232 103 -82.6914 104 -82.6707 105 -82.7596
106 -82.8218 107 -82.8637 108 -82.6424 109 -82.8308 110 -82.8913
111 -83.3522 112 -82.9682 113 -82.3432 114 -82.7080 115 -82.2922
116 -82.8337 117 -82.8683 118 -83.1901 119 -82.8099 120 -82.9892
121 -83.0059 122 -82.9243 123 -82.4087 124 -82.5773 125 -83.1479
126 -55.5397 127 -56.4359 128 -58.1909 129 -56.3710 130 -39.0609
131 -39.0498 132 -39.0844 133 -39.8277 134 -39.7243 135 -39.6744
136 -40.2950 137 -37.8445 138 -39.0392 139 -39.6212 140 -40.1688
141 -39.2459
E-fermi : -2.0649 XC(G=0): -3.2025 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2774 2.00000
2 -24.1856 2.00000
3 -23.9563 2.00000
4 -23.8539 2.00000
5 -23.6722 2.00000
6 -23.6023 2.00000
7 -23.5767 2.00000
8 -23.4694 2.00000
9 -23.4432 2.00000
10 -23.4167 2.00000
11 -23.2657 2.00000
12 -23.1190 2.00000
13 -23.0415 2.00000
14 -22.9800 2.00000
15 -22.9688 2.00000
16 -22.8491 2.00000
17 -22.8329 2.00000
18 -22.5740 2.00000
19 -22.4033 2.00000
20 -22.3868 2.00000
21 -22.3497 2.00000
22 -22.2632 2.00000
23 -22.1195 2.00000
24 -22.0619 2.00000
25 -21.7108 2.00000
26 -21.5922 2.00000
27 -21.5097 2.00000
28 -21.4524 2.00000
29 -21.4028 2.00000
30 -21.3806 2.00000
31 -21.3388 2.00000
32 -21.2608 2.00000
33 -21.2333 2.00000
34 -21.0974 2.00000
35 -21.0693 2.00000
36 -20.8599 2.00000
37 -20.8118 2.00000
38 -17.3039 2.00000
39 -14.9653 2.00000
40 -14.4472 2.00000
41 -13.2418 2.00000
42 -13.0233 2.00000
43 -12.9862 2.00000
44 -12.6920 2.00000
45 -12.6039 2.00000
46 -12.5661 2.00000
47 -12.4927 2.00000
48 -12.4632 2.00000
49 -12.4431 2.00000
50 -12.3470 2.00000
51 -12.3361 2.00000
52 -12.2728 2.00000
53 -12.1814 2.00000
54 -12.0722 2.00000
55 -11.8909 2.00000
56 -11.8457 2.00000
57 -11.8185 2.00000
58 -11.7650 2.00000
59 -11.6839 2.00000
60 -11.5791 2.00000
61 -11.5223 2.00000
62 -11.4593 2.00000
63 -11.4324 2.00000
64 -11.3699 2.00000
65 -11.3339 2.00000
66 -11.2606 2.00000
67 -11.1967 2.00000
68 -11.1435 2.00000
69 -11.0574 2.00000
70 -11.0232 2.00000
71 -10.9860 2.00000
72 -10.9537 2.00000
73 -10.9305 2.00000
74 -10.8691 2.00000
75 -10.7647 2.00000
76 -10.6841 2.00000
77 -10.5680 2.00000
78 -10.5040 2.00000
79 -10.4494 2.00000
80 -10.3480 2.00000
81 -10.2923 2.00000
82 -10.2413 2.00000
83 -10.2218 2.00000
84 -10.1978 2.00000
85 -10.1156 2.00000
86 -10.0875 2.00000
87 -9.9831 2.00000
88 -9.9446 2.00000
89 -9.9318 2.00000
90 -9.8953 2.00000
91 -9.8090 2.00000
92 -9.8045 2.00000
93 -9.7790 2.00000
94 -9.7090 2.00000
95 -9.6702 2.00000
96 -9.6239 2.00000
97 -9.5973 2.00000
98 -9.5786 2.00000
99 -9.5602 2.00000
100 -9.5369 2.00000
101 -9.5079 2.00000
102 -9.4842 2.00000
103 -9.4176 2.00000
104 -9.3985 2.00000
105 -9.3583 2.00000
106 -9.3478 2.00000
107 -9.3059 2.00000
108 -9.2299 2.00000
109 -9.2209 2.00000
110 -9.1701 2.00000
111 -9.1297 2.00000
112 -9.0659 2.00000
113 -9.0167 2.00000
114 -8.9790 2.00000
115 -8.9497 2.00000
116 -8.9124 2.00000
117 -8.8925 2.00000
118 -8.8490 2.00000
119 -8.7910 2.00000
120 -8.7490 2.00000
121 -8.7415 2.00000
122 -8.6799 2.00000
123 -8.6264 2.00000
124 -8.5734 2.00000
125 -8.5395 2.00000
126 -8.5216 2.00000
127 -8.4760 2.00000
128 -8.4487 2.00000
129 -8.3831 2.00000
130 -8.3346 2.00000
131 -8.2793 2.00000
132 -8.2436 2.00000
133 -8.1914 2.00000
134 -8.1625 2.00000
135 -8.1114 2.00000
136 -8.0846 2.00000
137 -8.0354 2.00000
138 -7.9985 2.00000
139 -7.9510 2.00000
140 -7.9245 2.00000
141 -7.9172 2.00000
142 -7.8931 2.00000
143 -7.8370 2.00000
144 -7.7999 2.00000
145 -7.7423 2.00000
146 -7.6730 2.00000
147 -7.6436 2.00000
148 -7.5757 2.00000
149 -7.5486 2.00000
150 -7.5125 2.00000
151 -7.4926 2.00000
152 -7.4741 2.00000
153 -7.4516 2.00000
154 -7.4091 2.00000
155 -7.3698 2.00000
156 -7.3408 2.00000
157 -7.3154 2.00000
158 -7.2929 2.00000
159 -7.2577 2.00000
160 -7.2158 2.00000
161 -7.1646 2.00000
162 -7.1415 2.00000
163 -7.1350 2.00000
164 -7.0908 2.00000
165 -7.0820 2.00000
166 -7.0215 2.00000
167 -7.0126 2.00000
168 -6.9847 2.00000
169 -6.9508 2.00000
170 -6.9078 2.00000
171 -6.8712 2.00000
172 -6.8528 2.00000
173 -6.8430 2.00000
174 -6.8366 2.00000
175 -6.8230 2.00000
176 -6.7877 2.00000
177 -6.7522 2.00000
178 -6.7169 2.00000
179 -6.6581 2.00000
180 -6.6152 2.00000
181 -6.6003 2.00000
182 -6.5547 2.00000
183 -6.5351 2.00000
184 -6.4994 2.00000
185 -6.4744 2.00000
186 -6.4358 2.00000
187 -6.4248 2.00000
188 -6.3829 2.00000
189 -6.3586 2.00000
190 -6.3411 2.00000
191 -6.3115 2.00000
192 -6.2851 2.00000
193 -6.2432 2.00000
194 -6.2060 2.00000
195 -6.1566 2.00000
196 -6.1518 2.00000
197 -6.0875 2.00000
198 -6.0396 2.00000
199 -5.9935 2.00000
200 -5.9797 2.00000
201 -5.9668 2.00000
202 -5.9480 2.00000
203 -5.8971 2.00000
204 -5.8664 2.00000
205 -5.8503 2.00000
206 -5.8130 2.00000
207 -5.7727 2.00000
208 -5.7169 2.00000
209 -5.6707 2.00000
210 -5.6607 2.00000
211 -5.6038 2.00000
212 -5.5680 2.00000
213 -5.5056 2.00000
214 -5.4589 2.00000
215 -5.4146 2.00000
216 -5.3409 2.00000
217 -5.2958 2.00000
218 -5.2802 2.00000
219 -5.2410 2.00000
220 -5.2320 2.00000
221 -5.2218 2.00000
222 -5.1390 2.00000
223 -5.1060 2.00000
224 -5.0857 2.00000
225 -4.9887 2.00000
226 -4.9457 2.00000
227 -4.9031 2.00000
228 -4.7766 2.00000
229 -4.7282 2.00000
230 -4.6869 2.00000
231 -4.5983 2.00000
232 -4.5673 2.00000
233 -4.5134 2.00000
234 -4.4626 2.00000
235 -4.4084 2.00000
236 -4.4002 2.00000
237 -4.3819 2.00000
238 -4.3699 2.00000
239 -4.3587 2.00000
240 -4.3417 2.00000
241 -4.2953 2.00000
242 -4.2458 2.00000
243 -4.1805 2.00000
244 -4.1193 2.00000
245 -4.0949 2.00000
246 -4.0781 2.00000
247 -4.0594 2.00000
248 -4.0355 2.00000
249 -3.9862 2.00000
250 -3.9487 2.00000
251 -3.9048 2.00000
252 -3.8681 2.00000
253 -3.7379 2.00000
254 -3.7114 2.00000
255 -3.6806 2.00000
256 -3.6663 2.00000
257 -3.6296 2.00000
258 -3.5320 2.00000
259 -3.4557 2.00000
260 -3.3662 2.00000
261 -3.1712 2.00000
262 -3.1507 2.00000
263 -3.1048 2.00000
264 -3.0594 2.00000
265 -3.0148 2.00000
266 -2.9858 2.00000
267 -2.9502 2.00000
268 -2.8734 2.00000
269 -2.8524 2.00000
270 -2.8184 2.00000
271 -2.7919 2.00000
272 -2.6955 2.00008
273 -2.6471 2.00030
274 -2.6387 2.00038
275 -2.6065 2.00087
276 -2.5668 2.00222
277 -2.5209 2.00585
278 -2.4980 2.00904
279 -2.4774 2.01301
280 -2.4716 2.01433
281 -2.4088 2.03541
282 -2.3770 2.04982
283 -2.3716 2.05229
284 -2.3464 2.06301
285 -2.3405 2.06510
286 -2.2990 2.06993
287 -2.1413 1.59703
288 -2.0691 1.03500
289 -2.0477 0.85517
290 -2.0184 0.61770
291 -1.9970 0.46011
292 -1.9389 0.13400
293 -1.8747 -0.03853
294 -1.8403 -0.06729
295 -1.7648 -0.05524
296 -1.6413 -0.01072
297 -1.5585 -0.00200
298 -1.5063 -0.00057
299 -1.4803 -0.00028
300 -1.4003 -0.00003
301 -1.3579 -0.00001
302 -1.2642 -0.00000
303 -1.2574 -0.00000
304 -1.2120 -0.00000
305 -1.1857 -0.00000
306 -1.1265 -0.00000
307 -1.0713 -0.00000
308 -1.0231 -0.00000
309 -0.9197 -0.00000
310 -0.8660 -0.00000
311 -0.7884 -0.00000
312 -0.6927 -0.00000
313 -0.6684 -0.00000
314 -0.5706 -0.00000
315 -0.4782 -0.00000
316 -0.4343 -0.00000
317 -0.3925 -0.00000
318 -0.3800 -0.00000
319 -0.3134 -0.00000
320 -0.2816 -0.00000
321 -0.1432 -0.00000
322 -0.1251 -0.00000
323 -0.1003 -0.00000
324 -0.0477 -0.00000
325 -0.0182 -0.00000
326 0.0444 -0.00000
327 0.0974 -0.00000
328 0.1246 -0.00000
329 0.1379 -0.00000
330 0.2050 -0.00000
331 0.2330 -0.00000
332 0.2771 -0.00000
333 0.2812 -0.00000
334 0.3099 -0.00000
335 0.3330 -0.00000
336 0.3743 -0.00000
337 0.4266 -0.00000
338 0.4475 -0.00000
339 0.5700 -0.00000
340 0.5750 -0.00000
341 0.6349 -0.00000
342 0.6723 -0.00000
343 0.7155 -0.00000
344 0.7436 -0.00000
345 0.7712 -0.00000
346 0.8011 -0.00000
347 0.8220 -0.00000
348 0.8645 -0.00000
349 0.8972 -0.00000
350 0.9410 -0.00000
351 0.9602 -0.00000
352 0.9801 -0.00000
353 1.0289 -0.00000
354 1.0623 -0.00000
355 1.1239 -0.00000
356 1.1470 -0.00000
357 1.1971 -0.00000
358 1.2208 -0.00000
359 1.2549 -0.00000
360 1.3133 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2771 2.00000
2 -24.1849 2.00000
3 -23.9544 2.00000
4 -23.8549 2.00000
5 -23.6732 2.00000
6 -23.6309 2.00000
7 -23.5510 2.00000
8 -23.4828 2.00000
9 -23.4324 2.00000
10 -23.4103 2.00000
11 -23.2629 2.00000
12 -23.1193 2.00000
13 -23.0419 2.00000
14 -22.9843 2.00000
15 -22.9658 2.00000
16 -22.8491 2.00000
17 -22.8329 2.00000
18 -22.5753 2.00000
19 -22.4075 2.00000
20 -22.3832 2.00000
21 -22.3494 2.00000
22 -22.2666 2.00000
23 -22.1107 2.00000
24 -22.0683 2.00000
25 -21.7114 2.00000
26 -21.5895 2.00000
27 -21.5120 2.00000
28 -21.4558 2.00000
29 -21.3991 2.00000
30 -21.3795 2.00000
31 -21.3447 2.00000
32 -21.2552 2.00000
33 -21.2340 2.00000
34 -21.0969 2.00000
35 -21.0683 2.00000
36 -20.8608 2.00000
37 -20.8119 2.00000
38 -17.3039 2.00000
39 -14.9653 2.00000
40 -14.4472 2.00000
41 -13.1627 2.00000
42 -13.0002 2.00000
43 -12.9449 2.00000
44 -12.8368 2.00000
45 -12.8090 2.00000
46 -12.6240 2.00000
47 -12.5620 2.00000
48 -12.5191 2.00000
49 -12.4405 2.00000
50 -12.2921 2.00000
51 -12.2029 2.00000
52 -12.1254 2.00000
53 -12.0199 2.00000
54 -11.9624 2.00000
55 -11.9049 2.00000
56 -11.8431 2.00000
57 -11.7806 2.00000
58 -11.7145 2.00000
59 -11.6668 2.00000
60 -11.6320 2.00000
61 -11.5656 2.00000
62 -11.4906 2.00000
63 -11.4578 2.00000
64 -11.3938 2.00000
65 -11.3418 2.00000
66 -11.3105 2.00000
67 -11.2550 2.00000
68 -11.1922 2.00000
69 -11.1557 2.00000
70 -11.0609 2.00000
71 -11.0236 2.00000
72 -10.9360 2.00000
73 -10.8933 2.00000
74 -10.7645 2.00000
75 -10.6921 2.00000
76 -10.6326 2.00000
77 -10.5639 2.00000
78 -10.4749 2.00000
79 -10.4478 2.00000
80 -10.3251 2.00000
81 -10.2816 2.00000
82 -10.2486 2.00000
83 -10.1999 2.00000
84 -10.1616 2.00000
85 -10.1300 2.00000
86 -10.0927 2.00000
87 -10.0584 2.00000
88 -10.0032 2.00000
89 -9.9577 2.00000
90 -9.9299 2.00000
91 -9.8889 2.00000
92 -9.8419 2.00000
93 -9.7838 2.00000
94 -9.7454 2.00000
95 -9.7340 2.00000
96 -9.6654 2.00000
97 -9.6240 2.00000
98 -9.5697 2.00000
99 -9.5522 2.00000
100 -9.5255 2.00000
101 -9.5028 2.00000
102 -9.4640 2.00000
103 -9.4122 2.00000
104 -9.3946 2.00000
105 -9.3420 2.00000
106 -9.3097 2.00000
107 -9.2843 2.00000
108 -9.2640 2.00000
109 -9.1988 2.00000
110 -9.1750 2.00000
111 -9.1442 2.00000
112 -9.0995 2.00000
113 -9.0862 2.00000
114 -9.0358 2.00000
115 -8.9557 2.00000
116 -8.9064 2.00000
117 -8.8671 2.00000
118 -8.8327 2.00000
119 -8.7971 2.00000
120 -8.7595 2.00000
121 -8.7131 2.00000
122 -8.6910 2.00000
123 -8.6677 2.00000
124 -8.6066 2.00000
125 -8.5502 2.00000
126 -8.4797 2.00000
127 -8.4529 2.00000
128 -8.3606 2.00000
129 -8.3236 2.00000
130 -8.2802 2.00000
131 -8.2088 2.00000
132 -8.1993 2.00000
133 -8.1366 2.00000
134 -8.1072 2.00000
135 -8.0788 2.00000
136 -8.0568 2.00000
137 -8.0005 2.00000
138 -7.9732 2.00000
139 -7.9033 2.00000
140 -7.8813 2.00000
141 -7.8598 2.00000
142 -7.8327 2.00000
143 -7.7725 2.00000
144 -7.7452 2.00000
145 -7.7091 2.00000
146 -7.6541 2.00000
147 -7.6087 2.00000
148 -7.5723 2.00000
149 -7.5564 2.00000
150 -7.5152 2.00000
151 -7.4863 2.00000
152 -7.4527 2.00000
153 -7.4257 2.00000
154 -7.4130 2.00000
155 -7.3834 2.00000
156 -7.3614 2.00000
157 -7.3328 2.00000
158 -7.3044 2.00000
159 -7.2809 2.00000
160 -7.2470 2.00000
161 -7.1795 2.00000
162 -7.1760 2.00000
163 -7.1314 2.00000
164 -7.1196 2.00000
165 -7.0857 2.00000
166 -7.0450 2.00000
167 -7.0254 2.00000
168 -6.9836 2.00000
169 -6.9601 2.00000
170 -6.9171 2.00000
171 -6.8787 2.00000
172 -6.8713 2.00000
173 -6.8528 2.00000
174 -6.8429 2.00000
175 -6.8398 2.00000
176 -6.8032 2.00000
177 -6.7725 2.00000
178 -6.7315 2.00000
179 -6.6873 2.00000
180 -6.6745 2.00000
181 -6.6319 2.00000
182 -6.6099 2.00000
183 -6.5770 2.00000
184 -6.5422 2.00000
185 -6.5245 2.00000
186 -6.4590 2.00000
187 -6.4386 2.00000
188 -6.4162 2.00000
189 -6.3812 2.00000
190 -6.3629 2.00000
191 -6.3467 2.00000
192 -6.3178 2.00000
193 -6.3079 2.00000
194 -6.2582 2.00000
195 -6.2141 2.00000
196 -6.2005 2.00000
197 -6.1374 2.00000
198 -6.1064 2.00000
199 -6.0494 2.00000
200 -6.0131 2.00000
201 -5.9871 2.00000
202 -5.9538 2.00000
203 -5.9143 2.00000
204 -5.8855 2.00000
205 -5.7960 2.00000
206 -5.7317 2.00000
207 -5.6756 2.00000
208 -5.6363 2.00000
209 -5.6215 2.00000
210 -5.5700 2.00000
211 -5.5438 2.00000
212 -5.4940 2.00000
213 -5.4645 2.00000
214 -5.4205 2.00000
215 -5.3684 2.00000
216 -5.3172 2.00000
217 -5.3042 2.00000
218 -5.2554 2.00000
219 -5.2180 2.00000
220 -5.1907 2.00000
221 -5.1403 2.00000
222 -5.1009 2.00000
223 -5.0524 2.00000
224 -5.0164 2.00000
225 -5.0046 2.00000
226 -4.9752 2.00000
227 -4.9509 2.00000
228 -4.9334 2.00000
229 -4.8806 2.00000
230 -4.7469 2.00000
231 -4.7225 2.00000
232 -4.6788 2.00000
233 -4.6653 2.00000
234 -4.5956 2.00000
235 -4.5807 2.00000
236 -4.5574 2.00000
237 -4.4769 2.00000
238 -4.4244 2.00000
239 -4.3789 2.00000
240 -4.3209 2.00000
241 -4.2330 2.00000
242 -4.1495 2.00000
243 -4.1244 2.00000
244 -4.0878 2.00000
245 -4.0296 2.00000
246 -3.9873 2.00000
247 -3.9246 2.00000
248 -3.8995 2.00000
249 -3.8668 2.00000
250 -3.8427 2.00000
251 -3.8094 2.00000
252 -3.7613 2.00000
253 -3.7112 2.00000
254 -3.6638 2.00000
255 -3.6262 2.00000
256 -3.5650 2.00000
257 -3.4733 2.00000
258 -3.4345 2.00000
259 -3.3939 2.00000
260 -3.3599 2.00000
261 -3.2962 2.00000
262 -3.2274 2.00000
263 -3.2002 2.00000
264 -3.1405 2.00000
265 -3.0606 2.00000
266 -2.9851 2.00000
267 -2.9457 2.00000
268 -2.8913 2.00000
269 -2.8550 2.00000
270 -2.7834 2.00000
271 -2.7702 2.00001
272 -2.7321 2.00003
273 -2.6795 2.00012
274 -2.6406 2.00036
275 -2.6105 2.00079
276 -2.5959 2.00113
277 -2.5788 2.00169
278 -2.5220 2.00572
279 -2.5084 2.00744
280 -2.4446 2.02191
281 -2.4262 2.02838
282 -2.3545 2.05978
283 -2.2764 2.06019
284 -2.2605 2.04530
285 -2.2368 2.00733
286 -2.2139 1.94906
287 -2.1858 1.84403
288 -2.1236 1.47351
289 -2.0734 1.07138
290 -2.0442 0.82569
291 -2.0058 0.52314
292 -1.9281 0.09146
293 -1.8610 -0.05414
294 -1.7539 -0.05028
295 -1.7337 -0.04099
296 -1.6786 -0.01983
297 -1.6305 -0.00882
298 -1.5743 -0.00285
299 -1.5321 -0.00108
300 -1.4943 -0.00041
301 -1.4284 -0.00006
302 -1.3814 -0.00001
303 -1.3419 -0.00000
304 -1.2852 -0.00000
305 -1.2153 -0.00000
306 -1.1782 -0.00000
307 -1.0655 -0.00000
308 -0.9551 -0.00000
309 -0.8944 -0.00000
310 -0.8038 -0.00000
311 -0.7400 -0.00000
312 -0.6374 -0.00000
313 -0.5889 -0.00000
314 -0.5265 -0.00000
315 -0.4906 -0.00000
316 -0.4232 -0.00000
317 -0.3632 -0.00000
318 -0.2697 -0.00000
319 -0.2497 -0.00000
320 -0.1808 -0.00000
321 -0.1526 -0.00000
322 -0.1298 -0.00000
323 -0.1074 -0.00000
324 -0.0305 -0.00000
325 0.0143 -0.00000
326 0.0320 -0.00000
327 0.0904 -0.00000
328 0.1199 -0.00000
329 0.1498 -0.00000
330 0.1894 -0.00000
331 0.2442 -0.00000
332 0.2738 -0.00000
333 0.3277 -0.00000
334 0.3446 -0.00000
335 0.3935 -0.00000
336 0.4134 -0.00000
337 0.4543 -0.00000
338 0.4723 -0.00000
339 0.5484 -0.00000
340 0.5983 -0.00000
341 0.6333 -0.00000
342 0.6520 -0.00000
343 0.7236 -0.00000
344 0.7462 -0.00000
345 0.7827 -0.00000
346 0.8178 -0.00000
347 0.8462 -0.00000
348 0.8594 -0.00000
349 0.9285 -0.00000
350 0.9553 -0.00000
351 0.9974 -0.00000
352 1.0403 -0.00000
353 1.0774 -0.00000
354 1.1012 -0.00000
355 1.1217 -0.00000
356 1.1345 -0.00000
357 1.1893 -0.00000
358 1.2108 -0.00000
359 1.2486 -0.00000
360 1.2704 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2774 2.00000
2 -24.1856 2.00000
3 -23.9563 2.00000
4 -23.8538 2.00000
5 -23.6744 2.00000
6 -23.6032 2.00000
7 -23.5703 2.00000
8 -23.4682 2.00000
9 -23.4490 2.00000
10 -23.4162 2.00000
11 -23.2659 2.00000
12 -23.1182 2.00000
13 -23.0415 2.00000
14 -22.9791 2.00000
15 -22.9681 2.00000
16 -22.8470 2.00000
17 -22.8366 2.00000
18 -22.5738 2.00000
19 -22.4033 2.00000
20 -22.3867 2.00000
21 -22.3495 2.00000
22 -22.2635 2.00000
23 -22.1194 2.00000
24 -22.0619 2.00000
25 -21.7110 2.00000
26 -21.5920 2.00000
27 -21.5097 2.00000
28 -21.4523 2.00000
29 -21.4029 2.00000
30 -21.3806 2.00000
31 -21.3389 2.00000
32 -21.2608 2.00000
33 -21.2333 2.00000
34 -21.0974 2.00000
35 -21.0692 2.00000
36 -20.8599 2.00000
37 -20.8118 2.00000
38 -17.3039 2.00000
39 -14.9653 2.00000
40 -14.4472 2.00000
41 -13.2186 2.00000
42 -13.1239 2.00000
43 -12.8583 2.00000
44 -12.7340 2.00000
45 -12.6047 2.00000
46 -12.5579 2.00000
47 -12.5113 2.00000
48 -12.4841 2.00000
49 -12.4249 2.00000
50 -12.3639 2.00000
51 -12.3256 2.00000
52 -12.2938 2.00000
53 -12.1901 2.00000
54 -12.0228 2.00000
55 -11.9061 2.00000
56 -11.8309 2.00000
57 -11.7938 2.00000
58 -11.7377 2.00000
59 -11.6826 2.00000
60 -11.5916 2.00000
61 -11.5517 2.00000
62 -11.4536 2.00000
63 -11.4400 2.00000
64 -11.3798 2.00000
65 -11.3423 2.00000
66 -11.2620 2.00000
67 -11.2349 2.00000
68 -11.2014 2.00000
69 -11.0683 2.00000
70 -11.0518 2.00000
71 -10.9741 2.00000
72 -10.9507 2.00000
73 -10.8533 2.00000
74 -10.7901 2.00000
75 -10.7164 2.00000
76 -10.6748 2.00000
77 -10.5699 2.00000
78 -10.4930 2.00000
79 -10.4598 2.00000
80 -10.3556 2.00000
81 -10.3047 2.00000
82 -10.2748 2.00000
83 -10.2255 2.00000
84 -10.2082 2.00000
85 -10.1379 2.00000
86 -10.0680 2.00000
87 -10.0152 2.00000
88 -9.9656 2.00000
89 -9.9366 2.00000
90 -9.8973 2.00000
91 -9.8669 2.00000
92 -9.8043 2.00000
93 -9.7781 2.00000
94 -9.7280 2.00000
95 -9.6699 2.00000
96 -9.6284 2.00000
97 -9.5915 2.00000
98 -9.5640 2.00000
99 -9.5453 2.00000
100 -9.5217 2.00000
101 -9.4842 2.00000
102 -9.4431 2.00000
103 -9.4077 2.00000
104 -9.3939 2.00000
105 -9.3672 2.00000
106 -9.3474 2.00000
107 -9.2898 2.00000
108 -9.2372 2.00000
109 -9.1992 2.00000
110 -9.1514 2.00000
111 -9.1353 2.00000
112 -9.0687 2.00000
113 -9.0161 2.00000
114 -8.9908 2.00000
115 -8.9627 2.00000
116 -8.9179 2.00000
117 -8.8950 2.00000
118 -8.8336 2.00000
119 -8.7932 2.00000
120 -8.7326 2.00000
121 -8.7250 2.00000
122 -8.6927 2.00000
123 -8.6289 2.00000
124 -8.5910 2.00000
125 -8.5485 2.00000
126 -8.5208 2.00000
127 -8.4879 2.00000
128 -8.4400 2.00000
129 -8.4031 2.00000
130 -8.3358 2.00000
131 -8.2901 2.00000
132 -8.2346 2.00000
133 -8.2064 2.00000
134 -8.1535 2.00000
135 -8.1176 2.00000
136 -8.0601 2.00000
137 -8.0445 2.00000
138 -7.9773 2.00000
139 -7.9562 2.00000
140 -7.9345 2.00000
141 -7.9053 2.00000
142 -7.8817 2.00000
143 -7.8212 2.00000
144 -7.7997 2.00000
145 -7.7441 2.00000
146 -7.7204 2.00000
147 -7.6436 2.00000
148 -7.5667 2.00000
149 -7.5584 2.00000
150 -7.5241 2.00000
151 -7.4915 2.00000
152 -7.4744 2.00000
153 -7.4307 2.00000
154 -7.4188 2.00000
155 -7.3837 2.00000
156 -7.3348 2.00000
157 -7.2993 2.00000
158 -7.2639 2.00000
159 -7.2399 2.00000
160 -7.2112 2.00000
161 -7.1671 2.00000
162 -7.1352 2.00000
163 -7.1246 2.00000
164 -7.1113 2.00000
165 -7.0966 2.00000
166 -7.0462 2.00000
167 -7.0061 2.00000
168 -6.9517 2.00000
169 -6.9067 2.00000
170 -6.8863 2.00000
171 -6.8712 2.00000
172 -6.8527 2.00000
173 -6.8486 2.00000
174 -6.8430 2.00000
175 -6.8168 2.00000
176 -6.8072 2.00000
177 -6.7731 2.00000
178 -6.7190 2.00000
179 -6.6781 2.00000
180 -6.6385 2.00000
181 -6.6093 2.00000
182 -6.5635 2.00000
183 -6.5571 2.00000
184 -6.5116 2.00000
185 -6.4832 2.00000
186 -6.4610 2.00000
187 -6.4243 2.00000
188 -6.3774 2.00000
189 -6.3603 2.00000
190 -6.3223 2.00000
191 -6.3048 2.00000
192 -6.2762 2.00000
193 -6.2550 2.00000
194 -6.2219 2.00000
195 -6.1577 2.00000
196 -6.1306 2.00000
197 -6.0952 2.00000
198 -6.0566 2.00000
199 -6.0332 2.00000
200 -5.9922 2.00000
201 -5.9717 2.00000
202 -5.9374 2.00000
203 -5.9038 2.00000
204 -5.8786 2.00000
205 -5.8494 2.00000
206 -5.7922 2.00000
207 -5.7535 2.00000
208 -5.7075 2.00000
209 -5.6726 2.00000
210 -5.6488 2.00000
211 -5.6148 2.00000
212 -5.5940 2.00000
213 -5.5167 2.00000
214 -5.4616 2.00000
215 -5.4289 2.00000
216 -5.3454 2.00000
217 -5.3137 2.00000
218 -5.2703 2.00000
219 -5.2263 2.00000
220 -5.2101 2.00000
221 -5.1304 2.00000
222 -5.0909 2.00000
223 -5.0186 2.00000
224 -5.0021 2.00000
225 -4.9924 2.00000
226 -4.9200 2.00000
227 -4.8171 2.00000
228 -4.7024 2.00000
229 -4.6924 2.00000
230 -4.6835 2.00000
231 -4.6409 2.00000
232 -4.5804 2.00000
233 -4.5346 2.00000
234 -4.5055 2.00000
235 -4.4886 2.00000
236 -4.4600 2.00000
237 -4.4446 2.00000
238 -4.3758 2.00000
239 -4.3483 2.00000
240 -4.3145 2.00000
241 -4.2913 2.00000
242 -4.2563 2.00000
243 -4.2188 2.00000
244 -4.1964 2.00000
245 -4.1686 2.00000
246 -4.1249 2.00000
247 -4.0772 2.00000
248 -4.0473 2.00000
249 -4.0216 2.00000
250 -3.9909 2.00000
251 -3.9293 2.00000
252 -3.8800 2.00000
253 -3.8198 2.00000
254 -3.6872 2.00000
255 -3.6747 2.00000
256 -3.5749 2.00000
257 -3.4783 2.00000
258 -3.4571 2.00000
259 -3.4296 2.00000
260 -3.3667 2.00000
261 -3.2368 2.00000
262 -3.1563 2.00000
263 -3.1413 2.00000
264 -3.0686 2.00000
265 -3.0135 2.00000
266 -2.9724 2.00000
267 -2.9187 2.00000
268 -2.8540 2.00000
269 -2.8259 2.00000
270 -2.7981 2.00000
271 -2.7265 2.00003
272 -2.7164 2.00004
273 -2.6626 2.00020
274 -2.6323 2.00045
275 -2.5960 2.00112
276 -2.5734 2.00191
277 -2.5454 2.00354
278 -2.5248 2.00541
279 -2.4695 2.01484
280 -2.4508 2.01995
281 -2.4389 2.02379
282 -2.4140 2.03323
283 -2.3800 2.04841
284 -2.3402 2.06520
285 -2.3190 2.07031
286 -2.2848 2.06522
287 -2.2751 2.05923
288 -2.2084 1.93172
289 -2.1225 1.46578
290 -2.0860 1.17725
291 -1.9569 0.21733
292 -1.8084 -0.06997
293 -1.7556 -0.05107
294 -1.7130 -0.03206
295 -1.6245 -0.00789
296 -1.5799 -0.00322
297 -1.5585 -0.00201
298 -1.5091 -0.00061
299 -1.4852 -0.00033
300 -1.4368 -0.00008
301 -1.4167 -0.00005
302 -1.3069 -0.00000
303 -1.2377 -0.00000
304 -1.2069 -0.00000
305 -1.1522 -0.00000
306 -1.0760 -0.00000
307 -1.0436 -0.00000
308 -0.9655 -0.00000
309 -0.9389 -0.00000
310 -0.8955 -0.00000
311 -0.8176 -0.00000
312 -0.7462 -0.00000
313 -0.6979 -0.00000
314 -0.6164 -0.00000
315 -0.4935 -0.00000
316 -0.4828 -0.00000
317 -0.4013 -0.00000
318 -0.3522 -0.00000
319 -0.3325 -0.00000
320 -0.2536 -0.00000
321 -0.1934 -0.00000
322 -0.1356 -0.00000
323 -0.0916 -0.00000
324 -0.0622 -0.00000
325 -0.0055 -0.00000
326 0.0625 -0.00000
327 0.1059 -0.00000
328 0.1375 -0.00000
329 0.1937 -0.00000
330 0.2105 -0.00000
331 0.2454 -0.00000
332 0.2819 -0.00000
333 0.2890 -0.00000
334 0.3185 -0.00000
335 0.3428 -0.00000
336 0.3870 -0.00000
337 0.4146 -0.00000
338 0.4709 -0.00000
339 0.5241 -0.00000
340 0.5541 -0.00000
341 0.6175 -0.00000
342 0.6258 -0.00000
343 0.6834 -0.00000
344 0.7034 -0.00000
345 0.7447 -0.00000
346 0.7648 -0.00000
347 0.8348 -0.00000
348 0.8578 -0.00000
349 0.9025 -0.00000
350 0.9399 -0.00000
351 0.9632 -0.00000
352 1.0059 -0.00000
353 1.0420 -0.00000
354 1.0707 -0.00000
355 1.1403 -0.00000
356 1.1554 -0.00000
357 1.1885 -0.00000
358 1.2376 -0.00000
359 1.2549 -0.00000
360 1.2822 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2771 2.00000
2 -24.1849 2.00000
3 -23.9543 2.00000
4 -23.8546 2.00000
5 -23.6836 2.00000
6 -23.6091 2.00000
7 -23.5643 2.00000
8 -23.4818 2.00000
9 -23.4281 2.00000
10 -23.4148 2.00000
11 -23.2629 2.00000
12 -23.1188 2.00000
13 -23.0424 2.00000
14 -22.9844 2.00000
15 -22.9634 2.00000
16 -22.8473 2.00000
17 -22.8364 2.00000
18 -22.5752 2.00000
19 -22.4067 2.00000
20 -22.3843 2.00000
21 -22.3487 2.00000
22 -22.2669 2.00000
23 -22.1106 2.00000
24 -22.0682 2.00000
25 -21.7116 2.00000
26 -21.5894 2.00000
27 -21.5120 2.00000
28 -21.4555 2.00000
29 -21.3995 2.00000
30 -21.3792 2.00000
31 -21.3448 2.00000
32 -21.2552 2.00000
33 -21.2340 2.00000
34 -21.0969 2.00000
35 -21.0682 2.00000
36 -20.8607 2.00000
37 -20.8118 2.00000
38 -17.3039 2.00000
39 -14.9653 2.00000
40 -14.4472 2.00000
41 -13.1321 2.00000
42 -13.0751 2.00000
43 -12.9474 2.00000
44 -12.7673 2.00000
45 -12.7280 2.00000
46 -12.6877 2.00000
47 -12.6395 2.00000
48 -12.5235 2.00000
49 -12.4169 2.00000
50 -12.2704 2.00000
51 -12.2025 2.00000
52 -12.1029 2.00000
53 -12.0191 2.00000
54 -11.9801 2.00000
55 -11.9262 2.00000
56 -11.8264 2.00000
57 -11.8036 2.00000
58 -11.7049 2.00000
59 -11.6508 2.00000
60 -11.6012 2.00000
61 -11.5446 2.00000
62 -11.5126 2.00000
63 -11.4690 2.00000
64 -11.4333 2.00000
65 -11.3839 2.00000
66 -11.3462 2.00000
67 -11.2538 2.00000
68 -11.1686 2.00000
69 -11.1487 2.00000
70 -11.0259 2.00000
71 -10.9691 2.00000
72 -10.8854 2.00000
73 -10.8658 2.00000
74 -10.7958 2.00000
75 -10.7322 2.00000
76 -10.6627 2.00000
77 -10.5549 2.00000
78 -10.4857 2.00000
79 -10.4172 2.00000
80 -10.3211 2.00000
81 -10.2901 2.00000
82 -10.2603 2.00000
83 -10.2093 2.00000
84 -10.1709 2.00000
85 -10.1585 2.00000
86 -10.0947 2.00000
87 -10.0363 2.00000
88 -10.0107 2.00000
89 -9.9842 2.00000
90 -9.9406 2.00000
91 -9.8862 2.00000
92 -9.8588 2.00000
93 -9.7987 2.00000
94 -9.7284 2.00000
95 -9.6860 2.00000
96 -9.6564 2.00000
97 -9.6299 2.00000
98 -9.5854 2.00000
99 -9.5531 2.00000
100 -9.5052 2.00000
101 -9.4950 2.00000
102 -9.4523 2.00000
103 -9.4248 2.00000
104 -9.3917 2.00000
105 -9.3432 2.00000
106 -9.3186 2.00000
107 -9.2897 2.00000
108 -9.2225 2.00000
109 -9.2144 2.00000
110 -9.1587 2.00000
111 -9.1359 2.00000
112 -9.1016 2.00000
113 -9.0857 2.00000
114 -9.0285 2.00000
115 -8.9938 2.00000
116 -8.9330 2.00000
117 -8.8698 2.00000
118 -8.8180 2.00000
119 -8.7831 2.00000
120 -8.7581 2.00000
121 -8.7218 2.00000
122 -8.6814 2.00000
123 -8.6612 2.00000
124 -8.5754 2.00000
125 -8.5539 2.00000
126 -8.4715 2.00000
127 -8.4357 2.00000
128 -8.4057 2.00000
129 -8.3398 2.00000
130 -8.2909 2.00000
131 -8.2376 2.00000
132 -8.2191 2.00000
133 -8.1411 2.00000
134 -8.0951 2.00000
135 -8.0556 2.00000
136 -8.0152 2.00000
137 -7.9789 2.00000
138 -7.9548 2.00000
139 -7.9402 2.00000
140 -7.9014 2.00000
141 -7.8672 2.00000
142 -7.8303 2.00000
143 -7.7970 2.00000
144 -7.7096 2.00000
145 -7.6991 2.00000
146 -7.6321 2.00000
147 -7.5900 2.00000
148 -7.5835 2.00000
149 -7.5543 2.00000
150 -7.5404 2.00000
151 -7.4912 2.00000
152 -7.4584 2.00000
153 -7.4295 2.00000
154 -7.4150 2.00000
155 -7.3914 2.00000
156 -7.3510 2.00000
157 -7.3130 2.00000
158 -7.2924 2.00000
159 -7.2720 2.00000
160 -7.2413 2.00000
161 -7.2024 2.00000
162 -7.1854 2.00000
163 -7.1634 2.00000
164 -7.1061 2.00000
165 -7.0887 2.00000
166 -7.0385 2.00000
167 -7.0081 2.00000
168 -6.9668 2.00000
169 -6.9372 2.00000
170 -6.9046 2.00000
171 -6.8865 2.00000
172 -6.8712 2.00000
173 -6.8527 2.00000
174 -6.8429 2.00000
175 -6.8409 2.00000
176 -6.8024 2.00000
177 -6.7967 2.00000
178 -6.7313 2.00000
179 -6.6986 2.00000
180 -6.6875 2.00000
181 -6.6524 2.00000
182 -6.6276 2.00000
183 -6.6006 2.00000
184 -6.5535 2.00000
185 -6.5345 2.00000
186 -6.4937 2.00000
187 -6.4393 2.00000
188 -6.4144 2.00000
189 -6.3856 2.00000
190 -6.3659 2.00000
191 -6.3441 2.00000
192 -6.3204 2.00000
193 -6.2754 2.00000
194 -6.2333 2.00000
195 -6.2099 2.00000
196 -6.1918 2.00000
197 -6.1284 2.00000
198 -6.1022 2.00000
199 -6.0333 2.00000
200 -6.0054 2.00000
201 -5.9881 2.00000
202 -5.9547 2.00000
203 -5.9230 2.00000
204 -5.8688 2.00000
205 -5.8129 2.00000
206 -5.7548 2.00000
207 -5.7296 2.00000
208 -5.6575 2.00000
209 -5.6224 2.00000
210 -5.5979 2.00000
211 -5.5478 2.00000
212 -5.5087 2.00000
213 -5.4312 2.00000
214 -5.4201 2.00000
215 -5.3685 2.00000
216 -5.3221 2.00000
217 -5.2736 2.00000
218 -5.2295 2.00000
219 -5.1919 2.00000
220 -5.1613 2.00000
221 -5.1274 2.00000
222 -5.0890 2.00000
223 -5.0641 2.00000
224 -5.0435 2.00000
225 -4.9846 2.00000
226 -4.9566 2.00000
227 -4.9173 2.00000
228 -4.8523 2.00000
229 -4.8169 2.00000
230 -4.7476 2.00000
231 -4.7093 2.00000
232 -4.6945 2.00000
233 -4.6321 2.00000
234 -4.5792 2.00000
235 -4.5194 2.00000
236 -4.5000 2.00000
237 -4.4816 2.00000
238 -4.4081 2.00000
239 -4.3799 2.00000
240 -4.3423 2.00000
241 -4.2485 2.00000
242 -4.2374 2.00000
243 -4.1653 2.00000
244 -4.1433 2.00000
245 -4.0986 2.00000
246 -4.0716 2.00000
247 -4.0174 2.00000
248 -3.9818 2.00000
249 -3.9405 2.00000
250 -3.9018 2.00000
251 -3.8347 2.00000
252 -3.7937 2.00000
253 -3.6877 2.00000
254 -3.5978 2.00000
255 -3.5778 2.00000
256 -3.5088 2.00000
257 -3.4521 2.00000
258 -3.3995 2.00000
259 -3.3567 2.00000
260 -3.3056 2.00000
261 -3.2809 2.00000
262 -3.2152 2.00000
263 -3.1874 2.00000
264 -3.1387 2.00000
265 -3.0638 2.00000
266 -2.9858 2.00000
267 -2.9370 2.00000
268 -2.9262 2.00000
269 -2.8774 2.00000
270 -2.7981 2.00000
271 -2.7319 2.00003
272 -2.6997 2.00007
273 -2.6835 2.00011
274 -2.6598 2.00022
275 -2.6134 2.00073
276 -2.5843 2.00149
277 -2.5556 2.00285
278 -2.5222 2.00570
279 -2.4873 2.01096
280 -2.4537 2.01910
281 -2.4313 2.02647
282 -2.3790 2.04890
283 -2.3476 2.06253
284 -2.2874 2.06642
285 -2.2597 2.04437
286 -2.1993 1.89924
287 -2.1588 1.70551
288 -2.1257 1.48870
289 -2.0660 1.00941
290 -2.0458 0.83855
291 -2.0051 0.51771
292 -1.9669 0.27086
293 -1.9190 0.06033
294 -1.7784 -0.06104
295 -1.7168 -0.03361
296 -1.6220 -0.00753
297 -1.5699 -0.00259
298 -1.5097 -0.00062
299 -1.4914 -0.00038
300 -1.4659 -0.00019
301 -1.3855 -0.00002
302 -1.3463 -0.00000
303 -1.2926 -0.00000
304 -1.2415 -0.00000
305 -1.1902 -0.00000
306 -1.1173 -0.00000
307 -1.1108 -0.00000
308 -0.9874 -0.00000
309 -0.9054 -0.00000
310 -0.8570 -0.00000
311 -0.8221 -0.00000
312 -0.7495 -0.00000
313 -0.6300 -0.00000
314 -0.5853 -0.00000
315 -0.4646 -0.00000
316 -0.3863 -0.00000
317 -0.3160 -0.00000
318 -0.3094 -0.00000
319 -0.2485 -0.00000
320 -0.1885 -0.00000
321 -0.1400 -0.00000
322 -0.0860 -0.00000
323 -0.0463 -0.00000
324 -0.0237 -0.00000
325 0.0012 -0.00000
326 0.0449 -0.00000
327 0.1075 -0.00000
328 0.1382 -0.00000
329 0.1739 -0.00000
330 0.2205 -0.00000
331 0.2522 -0.00000
332 0.2984 -0.00000
333 0.3602 -0.00000
334 0.3788 -0.00000
335 0.4360 -0.00000
336 0.4438 -0.00000
337 0.4887 -0.00000
338 0.5202 -0.00000
339 0.5425 -0.00000
340 0.5861 -0.00000
341 0.6099 -0.00000
342 0.6274 -0.00000
343 0.6506 -0.00000
344 0.6906 -0.00000
345 0.7112 -0.00000
346 0.7417 -0.00000
347 0.7639 -0.00000
348 0.8082 -0.00000
349 0.8717 -0.00000
350 0.9124 -0.00000
351 0.9344 -0.00000
352 0.9761 -0.00000
353 1.0246 -0.00000
354 1.0460 -0.00000
355 1.0777 -0.00000
356 1.0984 -0.00000
357 1.1490 -0.00000
358 1.1858 -0.00000
359 1.2204 -0.00000
360 1.2619 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2771 2.00000
2 -24.1849 2.00000
3 -23.9544 2.00000
4 -23.8547 2.00000
5 -23.6804 2.00000
6 -23.6205 2.00000
7 -23.5516 2.00000
8 -23.4865 2.00000
9 -23.4291 2.00000
10 -23.4134 2.00000
11 -23.2631 2.00000
12 -23.1187 2.00000
13 -23.0424 2.00000
14 -22.9841 2.00000
15 -22.9635 2.00000
16 -22.8469 2.00000
17 -22.8372 2.00000
18 -22.5749 2.00000
19 -22.4059 2.00000
20 -22.3861 2.00000
21 -22.3480 2.00000
22 -22.2668 2.00000
23 -22.1107 2.00000
24 -22.0682 2.00000
25 -21.7116 2.00000
26 -21.5895 2.00000
27 -21.5119 2.00000
28 -21.4555 2.00000
29 -21.3995 2.00000
30 -21.3792 2.00000
31 -21.3448 2.00000
32 -21.2552 2.00000
33 -21.2340 2.00000
34 -21.0969 2.00000
35 -21.0683 2.00000
36 -20.8608 2.00000
37 -20.8119 2.00000
38 -17.3039 2.00000
39 -14.9653 2.00000
40 -14.4472 2.00000
41 -13.1566 2.00000
42 -13.0201 2.00000
43 -12.9234 2.00000
44 -12.8438 2.00000
45 -12.8218 2.00000
46 -12.6360 2.00000
47 -12.5563 2.00000
48 -12.4690 2.00000
49 -12.4215 2.00000
50 -12.3464 2.00000
51 -12.1971 2.00000
52 -12.1203 2.00000
53 -12.0382 2.00000
54 -11.9490 2.00000
55 -11.9150 2.00000
56 -11.8240 2.00000
57 -11.8024 2.00000
58 -11.7351 2.00000
59 -11.6681 2.00000
60 -11.6020 2.00000
61 -11.5327 2.00000
62 -11.4855 2.00000
63 -11.4780 2.00000
64 -11.3920 2.00000
65 -11.3786 2.00000
66 -11.3020 2.00000
67 -11.2787 2.00000
68 -11.2100 2.00000
69 -11.1711 2.00000
70 -11.0923 2.00000
71 -10.9386 2.00000
72 -10.9222 2.00000
73 -10.8414 2.00000
74 -10.7213 2.00000
75 -10.6525 2.00000
76 -10.6149 2.00000
77 -10.5895 2.00000
78 -10.5293 2.00000
79 -10.4525 2.00000
80 -10.3761 2.00000
81 -10.2996 2.00000
82 -10.2532 2.00000
83 -10.2262 2.00000
84 -10.1927 2.00000
85 -10.1594 2.00000
86 -10.0961 2.00000
87 -10.0487 2.00000
88 -10.0147 2.00000
89 -9.9697 2.00000
90 -9.9268 2.00000
91 -9.8634 2.00000
92 -9.8457 2.00000
93 -9.7786 2.00000
94 -9.7256 2.00000
95 -9.6732 2.00000
96 -9.6570 2.00000
97 -9.6144 2.00000
98 -9.5846 2.00000
99 -9.5725 2.00000
100 -9.5065 2.00000
101 -9.4845 2.00000
102 -9.4536 2.00000
103 -9.4244 2.00000
104 -9.3943 2.00000
105 -9.3408 2.00000
106 -9.3264 2.00000
107 -9.2709 2.00000
108 -9.2349 2.00000
109 -9.2143 2.00000
110 -9.1903 2.00000
111 -9.1201 2.00000
112 -9.1128 2.00000
113 -9.0616 2.00000
114 -9.0373 2.00000
115 -8.9697 2.00000
116 -8.9320 2.00000
117 -8.8853 2.00000
118 -8.8270 2.00000
119 -8.7928 2.00000
120 -8.7556 2.00000
121 -8.7358 2.00000
122 -8.6968 2.00000
123 -8.6585 2.00000
124 -8.5927 2.00000
125 -8.5413 2.00000
126 -8.4736 2.00000
127 -8.4486 2.00000
128 -8.3463 2.00000
129 -8.3203 2.00000
130 -8.2749 2.00000
131 -8.2479 2.00000
132 -8.2023 2.00000
133 -8.1603 2.00000
134 -8.1302 2.00000
135 -8.0886 2.00000
136 -8.0381 2.00000
137 -7.9835 2.00000
138 -7.9648 2.00000
139 -7.9232 2.00000
140 -7.8750 2.00000
141 -7.8508 2.00000
142 -7.8114 2.00000
143 -7.7830 2.00000
144 -7.7144 2.00000
145 -7.6872 2.00000
146 -7.6659 2.00000
147 -7.6388 2.00000
148 -7.5810 2.00000
149 -7.5512 2.00000
150 -7.5225 2.00000
151 -7.4691 2.00000
152 -7.4545 2.00000
153 -7.4358 2.00000
154 -7.4082 2.00000
155 -7.3672 2.00000
156 -7.3398 2.00000
157 -7.3275 2.00000
158 -7.3052 2.00000
159 -7.2872 2.00000
160 -7.2338 2.00000
161 -7.1955 2.00000
162 -7.1732 2.00000
163 -7.1516 2.00000
164 -7.0967 2.00000
165 -7.0867 2.00000
166 -7.0359 2.00000
167 -7.0141 2.00000
168 -6.9891 2.00000
169 -6.9689 2.00000
170 -6.9180 2.00000
171 -6.8724 2.00000
172 -6.8713 2.00000
173 -6.8556 2.00000
174 -6.8527 2.00000
175 -6.8429 2.00000
176 -6.8205 2.00000
177 -6.7689 2.00000
178 -6.7279 2.00000
179 -6.7083 2.00000
180 -6.6869 2.00000
181 -6.6324 2.00000
182 -6.6159 2.00000
183 -6.5836 2.00000
184 -6.5574 2.00000
185 -6.5189 2.00000
186 -6.5135 2.00000
187 -6.4716 2.00000
188 -6.4090 2.00000
189 -6.3812 2.00000
190 -6.3607 2.00000
191 -6.3413 2.00000
192 -6.3178 2.00000
193 -6.2922 2.00000
194 -6.2362 2.00000
195 -6.2184 2.00000
196 -6.1717 2.00000
197 -6.1334 2.00000
198 -6.0809 2.00000
199 -6.0637 2.00000
200 -5.9985 2.00000
201 -5.9754 2.00000
202 -5.9343 2.00000
203 -5.9055 2.00000
204 -5.8902 2.00000
205 -5.8323 2.00000
206 -5.7823 2.00000
207 -5.7028 2.00000
208 -5.6635 2.00000
209 -5.6223 2.00000
210 -5.6126 2.00000
211 -5.5683 2.00000
212 -5.4917 2.00000
213 -5.4524 2.00000
214 -5.3953 2.00000
215 -5.3720 2.00000
216 -5.3131 2.00000
217 -5.2690 2.00000
218 -5.2169 2.00000
219 -5.2069 2.00000
220 -5.1371 2.00000
221 -5.1139 2.00000
222 -5.0878 2.00000
223 -5.0504 2.00000
224 -5.0222 2.00000
225 -4.9859 2.00000
226 -4.9658 2.00000
227 -4.9145 2.00000
228 -4.8657 2.00000
229 -4.7780 2.00000
230 -4.7565 2.00000
231 -4.7276 2.00000
232 -4.6538 2.00000
233 -4.6237 2.00000
234 -4.5857 2.00000
235 -4.5645 2.00000
236 -4.5152 2.00000
237 -4.4751 2.00000
238 -4.4514 2.00000
239 -4.4032 2.00000
240 -4.3768 2.00000
241 -4.3116 2.00000
242 -4.2515 2.00000
243 -4.2257 2.00000
244 -4.1154 2.00000
245 -4.0722 2.00000
246 -4.0528 2.00000
247 -3.9858 2.00000
248 -3.9571 2.00000
249 -3.8865 2.00000
250 -3.8617 2.00000
251 -3.8423 2.00000
252 -3.7277 2.00000
253 -3.6942 2.00000
254 -3.6506 2.00000
255 -3.5599 2.00000
256 -3.5100 2.00000
257 -3.4393 2.00000
258 -3.4188 2.00000
259 -3.3700 2.00000
260 -3.3365 2.00000
261 -3.2535 2.00000
262 -3.2304 2.00000
263 -3.1624 2.00000
264 -3.1069 2.00000
265 -3.0725 2.00000
266 -3.0171 2.00000
267 -2.9818 2.00000
268 -2.8997 2.00000
269 -2.8707 2.00000
270 -2.7916 2.00000
271 -2.7393 2.00002
272 -2.7209 2.00004
273 -2.6810 2.00012
274 -2.6483 2.00030
275 -2.6101 2.00080
276 -2.6005 2.00101
277 -2.5722 2.00197
278 -2.5341 2.00449
279 -2.4989 2.00890
280 -2.4652 2.01591
281 -2.3946 2.04172
282 -2.3456 2.06330
283 -2.3129 2.07085
284 -2.2804 2.06279
285 -2.2593 2.04393
286 -2.2417 2.01707
287 -2.2068 1.92627
288 -2.0977 1.27317
289 -2.0882 1.19563
290 -2.0392 0.78382
291 -1.9901 0.41296
292 -1.8846 -0.02331
293 -1.8442 -0.06560
294 -1.8010 -0.06848
295 -1.7633 -0.05459
296 -1.6347 -0.00953
297 -1.6075 -0.00568
298 -1.5484 -0.00159
299 -1.5210 -0.00082
300 -1.4811 -0.00029
301 -1.4430 -0.00010
302 -1.3435 -0.00000
303 -1.3279 -0.00000
304 -1.2592 -0.00000
305 -1.1385 -0.00000
306 -1.1125 -0.00000
307 -1.0440 -0.00000
308 -0.9875 -0.00000
309 -0.9033 -0.00000
310 -0.8566 -0.00000
311 -0.7672 -0.00000
312 -0.6755 -0.00000
313 -0.6208 -0.00000
314 -0.5664 -0.00000
315 -0.4824 -0.00000
316 -0.4090 -0.00000
317 -0.3623 -0.00000
318 -0.2840 -0.00000
319 -0.2592 -0.00000
320 -0.1962 -0.00000
321 -0.1439 -0.00000
322 -0.1174 -0.00000
323 -0.0745 -0.00000
324 0.0051 -0.00000
325 0.0487 -0.00000
326 0.0547 -0.00000
327 0.1070 -0.00000
328 0.1442 -0.00000
329 0.1703 -0.00000
330 0.2221 -0.00000
331 0.2368 -0.00000
332 0.2835 -0.00000
333 0.3189 -0.00000
334 0.3572 -0.00000
335 0.3728 -0.00000
336 0.4076 -0.00000
337 0.4558 -0.00000
338 0.4998 -0.00000
339 0.5625 -0.00000
340 0.5876 -0.00000
341 0.6286 -0.00000
342 0.6552 -0.00000
343 0.6881 -0.00000
344 0.6986 -0.00000
345 0.7373 -0.00000
346 0.7852 -0.00000
347 0.8219 -0.00000
348 0.8495 -0.00000
349 0.8591 -0.00000
350 0.9073 -0.00000
351 0.9319 -0.00000
352 0.9734 -0.00000
353 1.0096 -0.00000
354 1.0528 -0.00000
355 1.0766 -0.00000
356 1.1104 -0.00000
357 1.1367 -0.00000
358 1.1822 -0.00000
359 1.2165 -0.00000
360 1.2563 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.488 27.197 0.003 0.020 0.002 0.005 0.037 0.003
27.197 37.958 0.003 0.028 0.003 0.006 0.052 0.005
0.003 0.003 4.330 0.000 -0.002 8.076 0.000 -0.003
0.020 0.028 0.000 4.328 0.000 0.000 8.073 0.001
0.002 0.003 -0.002 0.000 4.325 -0.003 0.001 8.068
0.005 0.006 8.076 0.000 -0.003 15.076 0.001 -0.006
0.037 0.052 0.000 8.073 0.001 0.001 15.070 0.001
0.003 0.005 -0.003 0.001 8.068 -0.006 0.001 15.061
total augmentation occupancy for first ion, spin component: 1
6.954 -3.224 -1.088 1.839 0.114 0.413 -0.711 -0.046
-3.224 1.814 0.732 -1.447 -0.063 -0.246 0.495 0.027
-1.088 0.732 2.881 -0.510 -0.465 -0.811 0.165 0.251
1.839 -1.447 -0.510 3.927 -0.164 0.158 -1.146 0.077
0.114 -0.063 -0.465 -0.164 3.312 0.253 0.079 -0.832
0.413 -0.246 -0.811 0.158 0.253 0.252 -0.055 -0.100
-0.711 0.495 0.165 -1.146 0.079 -0.055 0.357 -0.029
-0.046 0.027 0.251 0.077 -0.832 -0.100 -0.029 0.235
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 185129.50116183647.41960************ -33.62866 66.97725 -12.38784
Hartree189344.87397188250.74477************ -116.60918 32.42752 65.22815
E(xc) -2233.15850 -2230.26595 -2230.07397 -1.32115 -0.07433 -0.24212
Local ************************372464.03822 100.86903 -94.74435 -69.24997
n-local 2005.11006 1886.73798 1937.60684 40.24090 0.97760 -1.44135
augment -163.16754 -150.84097 -170.79017 -5.40893 -0.24031 1.14550
Kinetic 7512.38929 7414.88343 7434.93724 20.92781 -0.30854 31.31722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.9273307 -8.0018153 7.4747934 5.0698171 5.0148407 14.3695816
in kB 2.2306461 -1.6334472 1.5258638 1.0349250 1.0237024 2.9333285
external PRESSURE = 0.7076876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.239E+01 -.483E+02 0.180E+03 -.246E+01 0.470E+02 -.187E+03 -.620E+00 0.990E+00 0.602E+01 -.925E-04 -.404E-03 0.692E-03
-.134E+02 0.213E+02 0.165E+03 0.132E+02 -.198E+02 -.173E+03 -.807E-01 -.266E+01 0.877E+01 0.907E-04 -.347E-03 0.478E-03
0.910E+00 -.450E+01 0.411E+03 -.781E+00 0.448E+01 -.412E+03 -.686E-01 0.228E-01 0.161E+01 -.251E-04 -.442E-03 0.547E-03
0.282E+01 -.221E+01 0.413E+03 -.292E+01 0.244E+01 -.414E+03 0.898E-01 -.764E-01 0.131E+01 0.218E-04 -.435E-03 0.568E-03
0.844E+00 0.186E+01 0.296E+03 -.484E+00 -.171E+01 -.296E+03 -.744E-01 -.603E+00 -.568E+00 0.681E-05 -.309E-03 0.633E-03
0.487E+01 -.570E+01 0.164E+03 -.557E+01 0.687E+01 -.172E+03 0.409E+00 -.232E+01 0.655E+01 -.273E-04 -.269E-03 0.330E-03
0.129E+01 -.266E+01 0.519E+03 -.129E+01 0.267E+01 -.522E+03 0.186E-01 -.172E-01 0.258E+01 -.120E-04 -.407E-03 0.364E-03
-.226E+01 -.700E+02 0.191E+03 0.229E+01 0.681E+02 -.197E+03 0.153E+00 0.235E+01 0.595E+01 0.167E-03 0.363E-03 0.327E-03
-.741E+01 -.175E+01 0.427E+03 0.733E+01 0.165E+01 -.428E+03 0.137E+00 0.193E+00 0.156E+01 0.897E-05 0.149E-03 0.544E-03
0.231E+01 -.492E+01 0.417E+03 -.214E+01 0.472E+01 -.418E+03 -.165E+00 0.261E+00 0.110E+01 0.311E-04 -.700E-04 0.527E-03
-.451E+01 -.106E+02 0.291E+03 0.358E+01 0.100E+02 -.291E+03 0.964E+00 0.281E+00 0.458E-01 -.986E-05 -.278E-03 0.521E-03
0.814E+01 -.641E+01 0.170E+03 -.794E+01 0.548E+01 -.177E+03 -.481E+00 0.922E+00 0.647E+01 -.236E-08 0.145E-03 0.609E-03
-.192E+01 -.253E+01 0.525E+03 0.221E+01 0.227E+01 -.527E+03 -.215E+00 0.119E+00 0.231E+01 0.161E-04 0.558E-04 0.479E-03
-.496E+02 0.246E+02 0.227E+03 0.496E+02 -.254E+02 -.235E+03 -.592E+00 0.805E+00 0.824E+01 0.206E-03 0.475E-03 0.696E-03
-.219E+01 0.671E+01 0.428E+03 0.209E+01 -.663E+01 -.429E+03 -.843E-01 -.369E+00 0.729E+00 -.694E-05 0.463E-03 0.545E-03
-.612E+01 0.344E+01 0.416E+03 0.632E+01 -.356E+01 -.417E+03 -.221E+00 0.350E-01 0.136E+01 0.501E-04 0.452E-03 0.591E-03
-.194E+02 0.553E+01 0.301E+03 0.190E+02 -.566E+01 -.301E+03 0.479E+00 0.247E+00 0.108E+00 0.300E-04 0.313E-03 0.575E-03
-.442E+02 -.391E+01 0.202E+03 0.437E+02 0.152E+01 -.207E+03 -.104E-01 0.285E+01 0.429E+01 0.134E-03 -.372E-04 0.794E-03
-.359E+01 0.347E+01 0.527E+03 0.345E+01 -.382E+01 -.529E+03 0.769E-01 0.351E+00 0.242E+01 0.173E-04 0.410E-03 0.356E-03
0.568E+00 0.600E+02 0.190E+03 -.141E+00 -.582E+02 -.198E+03 -.538E+00 -.124E+00 0.994E+01 -.159E-05 -.198E-03 0.290E-03
0.153E+01 0.256E+01 0.414E+03 -.160E+01 -.254E+01 -.415E+03 -.133E+00 -.263E+00 0.138E+01 -.467E-04 -.105E-03 0.629E-03
-.279E+01 0.740E+01 0.413E+03 0.277E+01 -.699E+01 -.414E+03 0.177E+00 -.292E+00 0.953E+00 -.139E-05 -.471E-05 0.619E-03
-.656E+01 0.185E+02 0.312E+03 0.631E+01 -.184E+02 -.311E+03 0.492E+00 -.287E+00 -.213E+01 0.566E-04 0.230E-03 0.563E-03
-.229E+00 0.366E+01 0.521E+03 0.208E+00 -.325E+01 -.523E+03 0.525E-01 -.474E+00 0.259E+01 -.259E-04 -.705E-04 0.273E-03
-.419E+01 -.435E+01 0.413E+03 0.429E+01 0.401E+01 -.414E+03 -.940E-02 0.357E+00 0.143E+01 -.468E-04 -.387E-03 0.579E-03
-.640E+01 -.609E+01 0.289E+03 0.586E+01 0.584E+01 -.290E+03 0.326E+00 0.826E+00 0.695E+00 0.860E-05 -.237E-03 0.582E-03
0.245E+01 -.392E+00 0.406E+03 -.232E+01 0.257E+00 -.408E+03 -.185E+00 0.949E-01 0.965E+00 0.163E-04 -.228E-03 0.612E-03
-.101E+02 -.246E+02 0.177E+03 0.105E+02 0.228E+02 -.183E+03 -.175E+01 0.229E+01 0.491E+01 0.901E-05 -.548E-03 0.685E-03
-.110E+01 -.171E+01 0.517E+03 0.135E+01 0.129E+01 -.520E+03 -.219E+00 0.382E+00 0.232E+01 0.154E-04 -.342E-03 0.265E-03
0.322E+02 -.252E+02 0.167E+03 -.297E+02 0.251E+02 -.177E+03 -.226E+01 0.712E+00 0.959E+01 0.168E-03 -.264E-03 0.841E-03
-.154E+00 -.250E+01 0.521E+03 0.149E+00 0.252E+01 -.523E+03 -.290E-01 -.167E-01 0.279E+01 0.904E-05 -.395E-03 0.331E-03
0.403E+01 -.978E+01 0.425E+03 -.399E+01 0.960E+01 -.427E+03 -.512E-01 0.672E-01 0.139E+01 -.118E-04 -.235E-03 0.484E-03
0.986E+01 -.139E+02 0.296E+03 -.951E+01 0.141E+02 -.297E+03 -.441E+00 0.176E-01 0.887E+00 -.183E-04 -.355E-03 0.502E-03
-.471E+01 -.109E+02 0.417E+03 0.476E+01 0.106E+02 -.418E+03 -.147E+00 0.235E+00 0.792E+00 0.235E-05 -.367E-03 0.510E-03
-.112E+02 -.897E+01 0.298E+03 0.102E+02 0.860E+01 -.298E+03 0.101E+01 0.410E+00 -.835E+00 -.757E-05 -.426E-03 0.577E-03
-.926E+01 -.282E+02 0.210E+03 0.891E+01 0.266E+02 -.215E+03 0.755E-01 0.699E+00 0.493E+01 0.251E-03 -.312E-03 0.218E-03
-.457E+00 -.670E+01 0.526E+03 0.585E+00 0.623E+01 -.529E+03 -.971E-01 0.468E+00 0.251E+01 -.109E-04 -.246E-03 0.441E-03
0.589E+01 0.198E+02 0.215E+03 -.790E+01 -.181E+02 -.220E+03 0.171E+01 -.154E+01 0.669E+01 -.336E-04 0.132E-03 0.554E-04
0.312E+01 -.422E+01 0.525E+03 -.308E+01 0.412E+01 -.528E+03 -.915E-01 0.155E+00 0.259E+01 0.726E-05 -.140E-03 0.495E-03
0.509E+01 0.429E+01 0.417E+03 -.524E+01 -.419E+01 -.419E+03 0.208E-01 -.214E+00 0.140E+01 0.264E-04 0.400E-03 0.532E-03
0.156E+02 0.365E+01 0.306E+03 -.139E+02 -.277E+01 -.306E+03 -.173E+01 -.615E+00 -.735E+00 -.381E-04 0.209E-03 0.403E-03
0.411E+01 0.180E+01 0.432E+03 -.404E+01 -.131E+01 -.433E+03 0.262E-02 -.392E+00 0.103E+01 -.468E-04 0.291E-03 0.529E-03
0.457E+01 -.371E+01 0.326E+03 -.459E+01 0.364E+01 -.325E+03 0.342E+00 -.537E+00 -.188E+01 0.796E-05 0.202E-04 0.349E-03
0.163E+02 0.421E+01 0.199E+03 -.177E+02 -.135E+01 -.205E+03 0.915E+00 -.519E+01 0.241E+01 -.138E-03 0.562E-03 0.481E-03
0.365E+01 0.176E+01 0.528E+03 -.359E+01 -.179E+01 -.530E+03 -.316E-01 -.351E-01 0.238E+01 -.257E-04 0.327E-03 0.460E-03
0.119E+02 0.991E+01 0.204E+03 -.115E+02 -.729E+01 -.209E+03 -.575E+00 -.430E+01 0.527E+01 -.315E-04 0.291E-03 0.180E-03
-.571E-01 0.236E+01 0.522E+03 0.109E+00 -.241E+01 -.525E+03 -.949E-01 0.160E+00 0.273E+01 0.446E-04 0.382E-03 0.431E-03
-.149E+01 0.601E+01 0.412E+03 0.156E+01 -.622E+01 -.413E+03 -.526E-01 0.280E+00 0.157E+01 0.106E-03 0.212E-03 0.644E-03
-.349E+01 0.365E+01 0.295E+03 0.395E+01 -.346E+01 -.294E+03 -.602E+00 0.359E+00 0.291E+00 0.509E-04 0.337E-03 0.556E-03
0.667E+01 0.709E+01 0.417E+03 -.676E+01 -.699E+01 -.418E+03 0.351E-01 -.919E-01 0.128E+01 -.774E-04 0.309E-03 0.572E-03
0.856E+01 0.439E+01 0.298E+03 -.889E+01 -.459E+01 -.297E+03 0.442E+00 -.758E-01 -.295E+00 -.206E-04 0.414E-03 0.452E-03
-.667E+01 -.579E+01 0.168E+03 0.592E+01 0.562E+01 -.175E+03 0.550E+00 0.553E+00 0.571E+01 0.467E-04 0.367E-04 0.177E-03
0.130E+01 0.402E+01 0.520E+03 -.130E+01 -.414E+01 -.523E+03 0.480E-01 0.128E-01 0.264E+01 0.264E-04 0.240E-03 0.325E-03
0.961E+01 0.348E+02 0.167E+03 -.759E+01 -.337E+02 -.174E+03 -.116E+01 -.131E+01 0.638E+01 0.102E-03 0.190E-04 0.509E-03
-.201E+01 0.411E+01 0.520E+03 0.206E+01 -.413E+01 -.522E+03 -.125E+00 0.665E-01 0.266E+01 0.448E-04 0.111E-03 0.282E-03
-.204E+01 0.862E+01 0.286E+03 0.131E+01 -.898E+01 -.285E+03 0.725E+00 0.137E+00 -.514E+00 0.541E-04 0.157E-04 0.620E-03
0.171E+01 0.130E+01 0.518E+03 -.189E+01 -.992E+00 -.521E+03 0.137E+00 -.263E+00 0.241E+01 -.169E-04 -.154E-03 0.288E-03
0.114E+02 -.480E+01 0.292E+03 -.999E+01 0.564E+01 -.292E+03 -.138E+01 -.274E+00 -.158E+00 0.478E-05 -.397E-03 0.548E-03
-.146E+01 -.536E+01 0.520E+03 0.139E+01 0.527E+01 -.523E+03 -.120E-01 0.140E+00 0.259E+01 -.152E-04 -.351E-03 0.376E-03
-.585E+01 -.228E+02 0.314E+03 0.599E+01 0.230E+02 -.314E+03 -.673E+00 0.850E+00 -.713E+00 -.301E-04 -.104E-03 0.414E-03
-.195E+01 -.698E+00 0.531E+03 0.194E+01 0.100E+01 -.534E+03 -.379E-01 -.259E+00 0.290E+01 -.221E-04 0.213E-03 0.460E-03
0.830E+01 0.136E+02 0.327E+03 -.635E+01 -.133E+02 -.327E+03 -.176E+01 -.473E+00 0.877E-01 -.307E-04 0.468E-03 0.485E-03
0.221E+01 0.542E+01 0.527E+03 -.220E+01 -.484E+01 -.529E+03 -.800E-02 -.500E+00 0.215E+01 -.604E-04 0.362E-03 0.323E-03
0.138E+02 0.115E+02 0.295E+03 -.122E+02 -.108E+02 -.295E+03 -.148E+01 -.779E+00 0.297E-01 -.108E-03 0.533E-04 0.566E-03
-.223E+02 0.492E+02 -.393E+03 0.225E+02 -.693E+02 0.404E+03 -.484E-01 0.199E+02 -.117E+02 0.277E-03 -.875E-03 0.435E-03
0.479E+02 -.326E+02 -.480E+03 -.707E+02 0.411E+02 0.471E+03 0.232E+02 -.814E+01 0.105E+02 0.604E-03 -.368E-03 0.597E-03
-.535E+02 0.364E+02 -.333E+03 0.616E+02 -.433E+02 0.343E+03 -.796E+01 0.709E+01 -.950E+01 0.780E-04 0.256E-03 0.453E-03
0.539E+02 0.668E+02 -.190E+03 -.628E+02 -.679E+02 0.183E+03 0.896E+01 0.968E+00 0.641E+01 0.121E-03 0.127E-03 0.620E-03
-.311E+01 0.918E+01 -.428E+03 0.916E+01 -.340E+01 0.443E+03 -.620E+01 -.572E+01 -.145E+02 0.302E-03 -.482E-04 0.810E-03
-.355E+02 0.658E+02 -.466E+03 0.409E+02 -.845E+02 0.457E+03 -.554E+01 0.184E+02 0.993E+01 -.129E-03 0.632E-03 0.346E-03
0.238E+02 -.409E+01 -.376E+03 -.335E+02 0.447E+01 0.386E+03 0.973E+01 0.235E+00 -.109E+02 -.229E-03 0.609E-03 0.681E-03
-.458E+02 -.673E+02 -.275E+03 0.644E+02 0.831E+02 0.280E+03 -.188E+02 -.155E+02 -.600E+01 -.240E-03 0.400E-03 0.449E-03
-.246E+02 0.725E+02 -.744E+02 0.237E+02 -.958E+02 0.693E+02 0.124E+01 0.227E+02 0.562E+01 0.106E-03 0.128E-03 0.112E-02
-.680E+01 -.800E+02 -.365E+03 -.176E+01 0.877E+02 0.371E+03 0.875E+01 -.849E+01 -.653E+01 0.104E-03 -.488E-03 0.978E-03
-.264E+02 -.600E+02 -.395E+03 0.395E+02 0.701E+02 0.380E+03 -.127E+02 -.104E+02 0.159E+02 -.372E-03 0.150E-03 0.768E-03
0.176E+01 0.181E+02 -.204E+03 0.763E+00 -.216E+02 0.202E+03 -.231E+01 0.389E+01 0.196E+01 0.111E-03 -.607E-03 0.914E-03
0.312E+02 -.455E+02 -.182E+03 -.367E+02 0.490E+02 0.181E+03 0.563E+01 -.309E+01 0.192E+00 0.159E-03 -.104E-03 0.165E-03
-.230E+02 -.478E+02 -.307E+03 0.263E+02 0.512E+02 0.311E+03 -.326E+01 -.360E+01 -.374E+01 -.708E-04 -.391E-03 0.172E-03
-.480E+02 -.972E+02 -.459E+03 0.623E+02 0.109E+03 0.451E+03 -.140E+02 -.118E+02 0.854E+01 0.358E-03 -.455E-03 0.256E-03
-.243E+02 0.589E+02 -.120E+03 0.267E+02 -.800E+02 0.118E+03 -.254E+01 0.209E+02 0.189E+01 -.137E-03 -.845E-03 0.460E-03
0.455E+02 0.357E+01 -.476E+03 -.578E+02 0.583E+01 0.469E+03 0.120E+02 -.887E+01 0.822E+01 0.173E-03 0.237E-04 0.310E-03
-.217E+02 -.530E+02 -.268E+03 0.367E+02 0.600E+02 0.259E+03 -.152E+02 -.682E+01 0.916E+01 -.137E-03 -.619E-03 0.113E-03
-.638E+02 0.837E+02 -.324E+03 0.721E+02 -.985E+02 0.319E+03 -.800E+01 0.150E+02 0.550E+01 -.836E-05 0.302E-03 0.808E-03
0.453E+02 0.629E+00 -.142E+03 -.643E+02 0.731E+01 0.135E+03 0.193E+02 -.814E+01 0.684E+01 0.239E-03 0.440E-03 0.807E-03
-.527E+02 0.552E+02 -.234E+03 0.649E+02 -.676E+02 0.237E+03 -.123E+02 0.124E+02 -.310E+01 0.107E-03 0.172E-03 0.685E-03
0.683E+02 0.653E+02 -.795E+02 -.744E+02 -.722E+02 0.758E+02 0.612E+01 0.704E+01 0.440E+01 0.287E-03 0.629E-03 0.153E-03
-.264E+02 -.256E+02 -.130E+03 0.257E+02 0.119E+02 0.132E+03 0.134E+01 0.141E+02 -.147E+01 0.355E-03 -.620E-04 0.632E-03
-.158E+03 -.271E+02 -.284E+03 0.178E+03 0.380E+02 0.285E+03 -.203E+02 -.114E+02 -.122E+01 0.263E-03 0.996E-03 0.382E-03
-.672E+01 0.676E+02 -.425E+03 0.331E+01 -.849E+02 0.411E+03 0.324E+01 0.170E+02 0.153E+02 -.748E-04 0.275E-03 0.727E-03
0.860E+02 0.488E+01 -.382E+03 -.105E+03 0.191E+01 0.401E+03 0.194E+02 -.648E+01 -.186E+02 0.262E-04 0.296E-03 0.182E-03
0.560E+02 0.943E+02 -.217E+03 -.576E+02 -.114E+03 0.217E+03 0.211E+01 0.198E+02 0.898E+00 -.265E-03 0.620E-03 0.282E-03
0.669E+02 -.982E+02 -.119E+03 -.804E+02 0.110E+03 0.119E+03 0.133E+02 -.120E+02 -.730E+00 -.256E-03 -.548E-04 0.302E-03
-.174E+02 -.221E+02 -.291E+03 0.273E+02 0.340E+02 0.282E+03 -.969E+01 -.120E+02 0.882E+01 0.677E-04 0.188E-03 -.185E-04
0.198E+02 0.226E+02 -.444E+03 -.213E+02 -.373E+02 0.456E+03 0.187E+01 0.143E+02 -.121E+02 -.330E-03 -.325E-03 0.710E-03
0.292E+02 -.192E+02 -.381E+03 -.461E+02 0.260E+02 0.367E+03 0.167E+02 -.654E+01 0.138E+02 -.213E-03 -.405E-03 0.754E-03
0.153E+02 -.509E+02 -.396E+03 -.448E+01 0.582E+02 0.392E+03 -.111E+02 -.730E+01 0.452E+01 0.193E-05 -.157E-03 0.185E-03
-.328E+01 -.189E+02 -.150E+03 0.331E+01 0.275E+02 0.146E+03 -.620E+00 -.884E+01 0.263E+01 0.763E-04 -.180E-03 0.103E-02
0.696E+02 0.545E+02 -.366E+03 -.835E+02 -.475E+02 0.360E+03 0.138E+02 -.709E+01 0.593E+01 -.106E-03 -.106E-03 0.989E-03
0.616E+01 -.468E+02 -.387E+03 -.246E+00 0.596E+02 0.395E+03 -.628E+01 -.130E+02 -.798E+01 -.434E-03 -.370E-03 0.761E-03
-.581E+01 -.268E+02 -.315E+02 0.137E+02 0.373E+02 0.288E+02 -.875E+01 -.999E+01 0.227E+01 -.220E-03 0.339E-03 0.823E-03
-.623E+02 0.184E+03 -.656E+03 0.666E+02 -.215E+03 0.645E+03 -.405E+01 0.296E+02 0.114E+02 0.597E-03 0.807E-03 0.125E-02
0.145E+02 0.632E+01 -.331E+03 -.153E+02 -.468E+01 0.330E+03 0.248E+00 -.103E+01 0.114E+01 -.857E-04 0.596E-04 0.478E-03
-.253E+02 -.147E+02 -.371E+03 0.231E+02 0.101E+02 0.366E+03 0.281E+01 0.493E+01 0.588E+01 -.815E-04 0.564E-03 0.402E-03
0.111E+02 -.116E+02 -.383E+03 -.762E+01 0.865E+01 0.379E+03 -.381E+01 0.332E+01 0.418E+01 0.224E-03 0.774E-04 0.811E-03
-.169E+02 0.201E+02 -.361E+03 0.171E+02 -.173E+02 0.357E+03 0.134E+00 -.313E+01 0.376E+01 0.135E-03 -.491E-03 0.580E-03
0.182E+02 -.355E+02 -.373E+03 -.129E+02 0.340E+02 0.369E+03 -.566E+01 0.192E+01 0.482E+01 0.518E-04 0.115E-03 -.387E-04
0.716E+01 -.558E+01 -.399E+03 -.888E+01 0.718E+01 0.397E+03 0.207E+01 -.150E+01 0.124E+01 0.644E-04 -.439E-03 -.228E-03
0.781E+01 0.259E+02 -.300E+03 -.483E+01 -.221E+02 0.296E+03 -.265E+01 -.454E+01 0.399E+01 -.144E-03 -.401E-03 0.261E-04
-.110E+02 -.107E+02 -.413E+03 0.100E+02 0.885E+01 0.409E+03 0.139E+01 0.171E+01 0.284E+01 0.841E-04 0.387E-03 0.184E-03
-.106E+01 0.135E+02 -.364E+03 0.258E+00 -.150E+02 0.364E+03 0.605E+00 0.178E+01 0.263E+00 0.201E-03 0.125E-03 0.386E-03
0.277E+01 0.365E+02 -.323E+03 0.487E+01 -.380E+02 0.314E+03 -.801E+01 0.163E+01 0.898E+01 -.664E-04 0.477E-03 0.281E-03
-.250E+02 -.851E+02 -.279E+03 0.278E+02 0.797E+02 0.279E+03 -.254E+01 0.568E+01 -.618E+00 0.426E-03 0.347E-03 -.145E-04
-.391E+02 0.154E+02 -.315E+03 0.377E+02 -.123E+02 0.315E+03 0.166E+01 -.345E+01 -.148E+00 0.227E-05 -.211E-03 0.509E-03
-.240E+02 0.118E+02 -.332E+03 0.192E+02 -.182E+02 0.328E+03 0.576E+01 0.648E+01 0.404E+01 -.178E-04 0.288E-03 0.611E-03
0.377E+02 0.164E+02 -.199E+03 -.364E+02 -.139E+02 0.206E+03 -.152E+01 -.216E+01 -.736E+01 0.220E-04 0.531E-04 0.220E-04
0.380E+02 -.367E+02 -.408E+03 -.373E+02 0.373E+02 0.408E+03 -.882E+00 -.773E+00 0.433E+00 -.211E-03 0.172E-03 0.174E-03
0.164E+02 -.603E+01 -.294E+03 -.169E+02 0.682E+01 0.292E+03 0.468E+00 -.924E+00 0.180E+01 -.154E-03 0.142E-03 0.151E-03
-.577E+01 -.751E+01 -.372E+03 0.681E+01 0.111E+02 0.364E+03 -.471E+00 -.334E+01 0.789E+01 -.935E-04 -.874E-04 0.426E-03
-.224E+02 0.420E+00 -.403E+03 0.207E+02 -.362E+01 0.401E+03 0.247E+01 0.355E+01 0.206E+01 -.330E-03 -.115E-03 0.403E-03
0.819E+01 0.243E+02 -.307E+03 -.912E+01 -.213E+02 0.306E+03 0.164E+01 -.307E+01 0.164E+01 0.283E-04 -.211E-03 0.827E-03
0.262E+01 0.122E+00 -.430E+03 -.428E+01 0.256E+01 0.426E+03 0.178E+01 -.328E+01 0.343E+01 -.121E-03 -.609E-04 0.999E-03
-.208E+02 0.190E+01 -.372E+03 0.194E+02 -.416E+01 0.368E+03 0.163E+01 0.234E+01 0.405E+01 0.342E-03 -.157E-03 0.988E-03
0.235E+02 0.763E+01 -.423E+03 -.207E+02 -.977E+01 0.418E+03 -.333E+01 0.255E+01 0.424E+01 -.439E-04 0.376E-04 0.636E-03
-.138E+01 0.150E+02 -.373E+03 0.294E+01 -.103E+02 0.369E+03 -.160E+01 -.476E+01 0.444E+01 -.458E-03 0.287E-03 0.339E-03
0.694E+01 -.168E+02 -.334E+03 -.971E+01 0.185E+02 0.334E+03 0.217E+01 -.126E+01 0.865E+00 -.114E-03 -.323E-03 0.688E-03
-.468E+01 -.370E+00 -.261E+03 0.469E+01 0.366E+00 0.261E+03 -.500E-02 0.623E-02 -.123E+00 0.362E-03 -.301E-03 -.951E-03
0.129E+03 -.199E+02 -.567E+03 -.128E+03 0.195E+02 0.567E+03 -.126E+00 0.774E+00 0.821E+00 0.764E-03 -.297E-03 0.468E-03
0.219E+02 -.699E+02 -.554E+03 -.245E+02 0.731E+02 0.559E+03 0.752E+00 -.200E+01 -.517E+01 0.407E-03 0.299E-03 0.124E-02
-.962E+02 0.107E+02 -.633E+03 0.984E+02 -.105E+02 0.633E+03 0.181E+01 0.475E+00 0.162E+00 0.996E-03 -.482E-04 0.148E-02
0.435E+02 -.299E+02 -.666E+02 -.481E+02 0.329E+02 0.667E+02 0.459E+01 -.300E+01 -.131E+00 0.253E-03 -.162E-03 -.180E-03
0.986E+01 0.504E+02 -.768E+02 -.110E+02 -.554E+02 0.785E+02 0.111E+01 0.511E+01 -.168E+01 0.757E-04 0.994E-05 -.278E-03
-.213E+02 0.123E+01 -.300E+02 0.233E+02 -.136E+01 0.249E+02 -.197E+01 0.138E+00 0.510E+01 0.621E-04 -.641E-04 -.120E-03
0.490E+02 0.510E+02 -.149E+03 -.517E+02 -.562E+02 0.150E+03 0.287E+01 0.471E+01 -.110E+01 0.149E-03 -.110E-03 0.198E-03
0.534E+02 -.382E+02 -.115E+03 -.566E+02 0.412E+02 0.112E+03 0.355E+01 -.299E+01 0.275E+01 0.108E-03 -.494E-04 0.918E-04
0.198E+02 -.381E+02 -.182E+03 -.194E+02 0.408E+02 0.187E+03 -.245E+00 -.283E+01 -.469E+01 0.194E-03 -.129E-03 0.124E-03
-.999E+01 -.763E+02 -.117E+03 0.107E+02 0.813E+02 0.116E+03 -.542E+00 -.472E+01 0.150E+01 0.179E-03 -.107E-04 0.134E-03
0.274E+02 0.124E+02 -.118E+03 -.273E+02 -.129E+02 0.121E+03 -.412E+00 0.572E+00 -.256E+01 0.336E-04 0.325E-04 0.646E-04
-.369E+02 -.222E+02 -.880E+02 0.406E+02 0.244E+02 0.913E+02 -.373E+01 -.224E+01 -.335E+01 -.327E-04 -.819E-04 -.310E-03
-.282E+02 -.500E+02 -.165E+03 0.292E+02 0.536E+02 0.168E+03 -.147E+01 -.415E+01 -.264E+01 0.376E-03 -.564E-04 0.363E-03
0.137E+02 0.492E+02 -.176E+03 -.171E+02 -.544E+02 0.181E+03 0.269E+01 0.423E+01 -.373E+01 0.238E-03 -.175E-03 0.427E-03
-.658E+02 0.263E+02 -.134E+03 0.688E+02 -.276E+02 0.133E+03 -.412E+01 0.195E+01 0.122E+01 0.223E-03 0.303E-04 0.471E-03
-----------------------------------------------------------------------------------------------
0.126E+02 -.312E+02 -.260E+03 0.171E-12 0.426E-12 0.568E-11 -.127E+02 0.312E+02 0.260E+03 0.604E-02 0.459E-04 0.646E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.687548 -0.315481 -0.227167
-2.39143 18.28492 10.79530 -0.258020 -1.204062 0.157173
8.90215 15.88120 8.06106 0.061166 -0.002152 0.052914
0.13751 17.08306 8.06106 -0.006544 0.160718 -0.005771
-0.53805 18.88584 9.42818 0.286677 -0.455981 -0.026609
-1.04031 14.67935 10.79530 -0.291778 -1.144296 -1.363141
-1.71587 16.48213 6.69394 0.021420 -0.013317 -0.103742
7.72433 13.47749 10.79530 0.180440 0.433865 -0.149275
6.54652 11.07378 8.06106 0.056080 0.094765 0.070828
10.25328 12.27563 8.06106 -0.001324 0.063393 -0.114180
9.57771 14.07842 9.42818 0.030622 -0.254806 0.414401
9.07546 9.87192 10.79530 -0.276936 -0.006370 -0.498976
8.39990 11.67470 6.69394 0.080000 -0.142610 -0.036380
5.36870 8.67006 10.79530 -0.621937 -0.060180 -0.212819
4.19088 6.26635 8.06106 -0.180955 -0.284263 -0.161968
7.89764 7.46821 8.06106 -0.019543 -0.085187 0.040942
7.22208 9.27099 9.42818 0.080383 0.114362 0.381429
6.71982 5.06449 10.79530 -0.452733 0.455621 -0.999553
6.04426 6.86728 6.69394 -0.055274 0.006691 0.010377
3.01306 3.86264 10.79530 -0.110820 1.682614 1.668731
1.83524 1.45892 8.06106 -0.197508 -0.251958 0.056862
5.54200 2.66078 8.06106 0.155782 0.125956 -0.015879
4.86644 4.46357 9.42818 0.237207 -0.283501 -0.436674
3.68862 2.05985 6.69394 0.031756 -0.061100 -0.028163
3.84427 18.28492 8.06106 0.095929 0.015660 0.012775
6.21756 0.85800 9.42818 -0.209892 0.582432 0.313429
10.59988 0.25707 8.06106 -0.055275 -0.040152 -0.155644
6.37321 17.08306 10.79530 -1.341288 0.505530 -0.895598
5.69765 18.88584 6.69394 0.028832 -0.045622 -0.027909
2.66645 15.88120 10.79530 0.210197 0.565595 0.304579
1.99089 17.68399 6.69394 -0.032605 0.002203 -0.147922
1.48863 13.47749 8.06106 -0.014469 -0.120859 0.034088
0.81307 15.28027 9.42818 -0.093295 0.132721 0.330429
5.19539 14.67935 8.06106 -0.096763 -0.069049 -0.079764
4.51983 16.48213 9.42818 0.048787 0.045766 -0.094991
4.01758 12.27563 10.79530 -0.271315 -0.889458 -0.407300
3.34201 14.07842 6.69394 0.032736 0.004925 -0.091701
0.31082 11.07378 10.79530 -0.294379 0.173300 0.887142
-0.36475 12.87656 6.69394 -0.048453 0.050672 -0.095303
-0.86700 8.67006 8.06106 -0.128541 -0.109518 0.014367
-1.54256 10.47285 9.42818 -0.037852 0.263402 0.016866
2.83976 9.87192 8.06106 0.072118 0.097473 0.040193
2.16420 11.67470 9.42818 0.319299 -0.602579 -0.450162
1.66194 7.46821 10.79530 -0.491570 -2.331243 -3.465806
0.98638 9.27099 6.69394 0.027728 -0.060763 -0.020747
10.42658 6.26635 10.79530 -0.169170 -1.681347 0.182328
9.75102 8.06914 6.69394 -0.041943 0.110187 -0.142246
9.24876 3.86264 8.06106 0.018049 0.072207 0.029265
8.57320 5.66542 9.42818 -0.140924 0.546637 0.495781
0.48412 5.06449 8.06106 -0.055234 0.010736 -0.052080
-0.19144 6.86728 9.42818 0.115327 -0.275416 0.381427
11.77770 2.66078 10.79530 -0.199448 0.384833 -1.343120
11.10214 4.46357 6.69394 0.044836 -0.107309 -0.114224
8.07094 1.45892 10.79530 0.862703 -0.238517 -0.570585
7.39538 3.26171 6.69394 -0.065451 0.045053 -0.133796
9.92432 2.05985 9.42818 0.000709 -0.218863 0.290347
-0.01814 0.85800 6.69394 -0.034499 0.040425 -0.105936
8.22659 17.68399 9.42818 0.003939 0.562737 0.123648
7.04877 15.28027 6.69394 -0.089354 0.054915 -0.068091
5.87095 12.87656 9.42818 -0.534581 1.012422 -0.124135
4.69314 10.47285 6.69394 -0.053301 0.042586 -0.166267
3.51532 8.06914 9.42818 0.195884 -0.163702 -0.517423
2.33750 5.66542 6.69394 -0.001740 0.080755 -0.012864
1.15968 3.26171 9.42818 0.114704 -0.102290 0.258271
6.50587 16.47385 12.37130 0.212807 -0.177133 -0.078718
7.55543 18.99255 12.71608 0.396075 0.379528 1.022625
8.71449 2.04817 12.23896 0.105296 0.158599 0.157447
10.06459 4.78926 12.00106 -0.028572 -0.137937 -0.776473
11.47035 2.42985 12.45311 -0.142401 0.057121 -0.065011
8.12296 6.80114 12.80393 -0.160979 -0.178443 0.881944
9.25225 9.37585 12.44280 0.021150 0.619779 -0.402478
10.76004 7.14966 12.18489 -0.114263 0.183230 -0.138697
7.50689 12.01594 11.64187 0.311548 -0.555447 0.608392
8.30183 14.25959 12.31213 0.187583 -0.774971 -0.377935
10.02701 11.98021 12.52804 0.328307 -0.303905 0.739890
9.38307 17.02482 11.92009 0.220870 0.343426 -0.340488
3.11753 13.23619 11.86937 0.133018 0.422139 0.012369
3.73171 15.79472 12.14094 0.081106 -0.254486 -0.051245
5.58314 13.58919 12.62650 0.278672 0.347889 0.509009
2.03641 18.16973 11.67474 -0.149163 -0.165284 -0.055215
6.35126 1.37965 12.64927 -0.334498 0.522112 0.704046
4.88647 18.31204 12.13887 -0.217773 0.148537 -0.075014
4.21275 3.68744 12.23677 0.273908 0.283251 0.229609
5.71861 6.10742 11.86515 0.275317 -0.200702 -0.151939
6.97874 3.96203 12.01604 -0.173388 0.025251 0.211096
3.97457 8.80373 11.85705 -0.017822 0.097191 0.755973
4.70369 11.12148 11.84457 0.604149 0.373837 0.289205
6.28922 8.82458 12.36745 0.065025 -0.469993 -0.864168
-0.00904 5.14874 12.62588 -0.172187 -0.232419 0.870873
1.28733 7.62781 12.40529 0.412888 0.303860 0.301635
-0.52742 10.10322 12.01062 0.444535 0.422060 0.157037
0.23649 12.56023 11.70726 -0.190976 0.188952 -0.419261
1.79725 10.64455 12.26518 0.150039 -0.079179 -0.123398
-1.38831 14.85387 12.48293 0.313762 -0.308352 -0.148760
-0.53867 17.42285 12.42335 -0.136455 0.241105 0.168887
1.34403 15.14936 12.38204 -0.248612 -0.050347 0.232287
0.69173 0.45865 11.76882 -0.592767 -0.279664 -0.816702
1.95671 3.04535 12.33990 -0.054545 -0.048938 -0.090262
3.57231 0.75798 12.31360 -0.365434 -0.099183 -0.120205
2.57125 5.47940 11.52481 -0.818815 0.489369 -0.448222
4.68760 8.50918 14.45679 0.245124 -0.892768 -0.248522
9.89522 3.23904 12.94168 -0.489275 0.597745 -0.308752
9.45566 7.75656 13.23187 0.580474 0.329942 0.407544
8.55166 12.55100 13.15130 -0.377182 0.391913 -0.034907
7.93315 17.36319 13.05796 0.340316 -0.343242 0.490066
4.09840 14.26293 13.06512 -0.379729 0.468722 0.322025
4.82363 16.83823 13.22268 0.350917 0.099959 -0.128280
3.34292 18.92791 12.70568 0.333609 -0.710199 0.166392
7.29956 2.68250 13.34073 0.412745 -0.170244 -0.297931
5.53772 4.58328 13.06294 -0.191768 0.280224 0.124266
6.50357 7.19413 13.04241 -0.369076 0.086447 0.162382
4.95174 9.71124 13.19828 0.203204 0.257138 -0.214843
6.05944 11.96618 12.89571 0.267285 -0.386687 -0.208806
1.43357 5.90715 12.95068 0.971096 0.006027 -0.293565
2.39657 9.06098 12.62476 -0.205727 0.310547 -0.154449
0.52558 11.19677 13.42951 -0.187878 -0.117437 0.271908
1.50869 13.40435 12.64686 -0.121644 -0.132528 0.010507
-0.06153 15.90788 13.07549 0.578538 0.232917 0.432799
0.69934 18.35693 13.23664 0.710521 0.357079 0.104476
1.90296 1.36015 12.75393 0.708887 -0.099181 0.431902
2.93160 4.11784 13.46536 0.124700 -0.598087 0.111616
11.92456 0.79814 13.09658 0.214046 0.087506 0.680944
10.99878 5.60047 13.40827 -0.461288 0.411247 -0.204441
10.60657 10.46256 13.16768 -0.037928 -0.150752 -0.298961
9.46291 15.46941 12.93802 -0.589034 0.396266 0.120947
6.60222 9.21632 22.53000 0.010103 0.001679 0.011642
2.75078 9.44291 16.04900 0.203093 0.393064 0.086848
4.25501 9.32918 15.53583 -1.843387 1.191420 -0.238512
5.05186 9.04744 16.71046 4.098944 0.620464 0.747225
5.68360 9.81689 22.55386 0.022706 -0.014099 -0.001761
6.37996 8.19472 22.86488 0.007911 0.028214 -0.010407
6.99674 9.18877 21.50576 -0.006926 0.000768 0.022455
2.21374 8.51752 16.26078 0.187097 -0.461529 0.010332
2.04721 10.05677 15.46566 0.285512 -0.014238 -0.224842
2.82871 10.00160 16.99317 0.176834 -0.118709 0.284412
4.40565 10.37002 15.12045 0.214379 0.335537 0.738961
2.60570 8.83011 14.07888 -0.243154 0.092098 0.645978
7.34919 9.66516 23.19810 -0.025364 -0.016540 -0.025905
5.34628 9.96494 17.29115 -0.478941 -0.602329 -0.195690
4.58385 8.34102 17.33708 -0.714689 -0.972718 1.123224
6.06056 8.57722 16.40262 -1.173506 0.614304 0.368911
-----------------------------------------------------------------------------------
total drift: -0.138540 0.023802 0.099442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -774.6454924232 eV
energy without entropy= -774.6509603729 energy(sigma->0) = -774.64731507
d Force = 0.1861437E+01[ 0.808E+00, 0.291E+01] d Energy = 0.1862488E+01-0.105E-02
d Force = 0.2593861E+03[ 0.273E+03, 0.246E+03] d Ewald = 0.2594552E+03-0.691E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.862488 1 .order -1.861437 -2.914987 -0.807886
(g-gl).g = 0.436E+01 g.g = 0.479E+01 gl.gl = 0.576E+01
g(Force) = 0.479E+01 g(Stress)= 0.000E+00 ortho = 0.420E-02
gamma = 0.75646
trial = 0.60830
opt step = 0.84152 (harmonic = 0.84152) maximal distance =0.15143734
next E = -774.799317 (d E = -2.01631)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1563419E+00 (-0.1211786E+02)
number of electron 577.9999766 magnetization
augmentation part 8.6427101 magnetization
free energy = -0.774489145287E+03 energy without entropy= -0.774488692545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.3420878E+00 (-0.3773957E+00)
number of electron 577.9999764 magnetization
augmentation part 8.6492327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
0.7276
free energy = -0.774831233060E+03 energy without entropy= -0.774837017884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1892863E-01 (-0.9493055E-02)
number of electron 577.9999763 magnetization
augmentation part 8.6577652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
0.9238 0.9238
free energy = -0.774812304433E+03 energy without entropy= -0.774811063497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.8378725E-02 (-0.1508395E-01)
number of electron 577.9999764 magnetization
augmentation part 8.6354238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
1.5322 1.1308 0.2790
free energy = -0.774820683158E+03 energy without entropy= -0.774841851206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.2143400E-01 (-0.1269216E-01)
number of electron 577.9999764 magnetization
augmentation part 8.6278459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
1.8073 1.0195 0.6195 0.2636
free energy = -0.774799249157E+03 energy without entropy= -0.774801113419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.3519455E-03 (-0.1974848E-02)
number of electron 577.9999764 magnetization
augmentation part 8.6393369 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
1.8727 0.9363 0.6453 0.6453 0.2598
free energy = -0.774799601103E+03 energy without entropy= -0.774803030638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) : 0.6476904E-03 (-0.3509450E-03)
number of electron 577.9999764 magnetization
augmentation part 8.6374446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
2.0530 0.9609 0.9609 0.8307 0.2604 0.5292
free energy = -0.774798953412E+03 energy without entropy= -0.774802189951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.1364420E-03 (-0.4631503E-03)
number of electron 577.9999764 magnetization
augmentation part 8.6403407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
2.2182 1.0964 1.0964 0.7536 0.7536 0.2601 0.4298
free energy = -0.774798816970E+03 energy without entropy= -0.774801926932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.4889199E-04 (-0.9678052E-04)
number of electron 577.9999764 magnetization
augmentation part 8.6414320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9425
2.2650 1.1487 1.1487 0.8414 0.8414 0.6215 0.2602 0.4133
free energy = -0.774798865862E+03 energy without entropy= -0.774801744625E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3565154E-04 (-0.2309341E-04)
number of electron 577.9999764 magnetization
augmentation part 8.6423148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
2.3145 1.0557 1.0557 1.1289 1.1289 0.2602 0.5940 0.5940 0.4481
free energy = -0.774798830211E+03 energy without entropy= -0.774801655043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 11) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.6424125E-06 (-0.4319949E-04)
number of electron 577.9999764 magnetization
augmentation part 8.6432021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.3827 1.1566 1.1566 1.0030 1.0030 0.7611 0.7611 0.2602 0.5633 0.4376
free energy = -0.774798830853E+03 energy without entropy= -0.774801679785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 12) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.5856175E-05 (-0.8491764E-05)
number of electron 577.9999764 magnetization
augmentation part 8.6432021 magnetization
free energy = -0.774798836709E+03 energy without entropy= -0.774801727836E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6833 2 -92.7266 3 -91.0904 4 -90.9898 5 -91.1899
6 -92.9733 7 -91.1842 8 -92.5351 9 -91.0781 10 -90.9992
11 -91.2960 12 -92.7795 13 -91.2432 14 -93.0259 15 -90.9642
16 -91.0273 17 -91.3829 18 -92.5064 19 -91.2363 20 -92.6586
21 -91.0157 22 -90.9081 23 -90.9648 24 -91.2143 25 -91.0500
26 -91.4472 27 -90.9888 28 -92.7421 29 -91.2294 30 -93.1143
31 -91.1350 32 -91.0552 33 -91.5534 34 -90.8749 35 -91.2158
36 -92.4362 37 -91.1991 38 -92.4618 39 -91.1902 40 -91.0549
41 -91.2376 42 -90.9095 43 -91.0536 44 -92.8288 45 -91.2641
46 -92.5267 47 -91.2042 48 -91.0811 49 -91.2967 50 -91.0364
51 -91.2309 52 -92.9094 53 -91.1998 54 -92.7803 55 -91.1925
56 -91.2824 57 -91.1861 58 -91.3249 59 -91.2422 60 -91.1924
61 -91.1704 62 -91.3573 63 -91.2392 64 -91.3719 65 -79.3982
66 -77.7904 67 -79.2193 68 -78.3209 69 -79.9078 70 -77.7096
71 -79.5379 72 -78.7324 73 -78.9175 74 -78.9219 75 -77.4658
76 -78.8421 77 -79.4074 78 -79.0732 79 -77.5567 80 -79.2321
81 -77.8522 82 -77.9804 83 -78.5111 84 -79.1523 85 -79.0315
86 -78.9414 87 -78.8650 88 -79.0243 89 -77.3590 90 -80.0522
91 -78.1447 92 -78.5451 93 -78.2716 94 -80.2156 95 -77.8888
96 -78.6204 97 -79.6418 98 -78.4156 99 -79.1822 100 -78.4131
101 -78.1889 102 -83.2579 103 -82.6647 104 -82.6510 105 -82.7275
106 -82.8123 107 -82.8460 108 -82.6328 109 -82.8461 110 -82.8992
111 -83.2659 112 -82.9830 113 -82.3458 114 -82.7497 115 -82.3423
116 -82.8439 117 -82.8512 118 -83.1710 119 -82.8017 120 -83.0193
121 -83.0252 122 -82.9592 123 -82.4115 124 -82.5758 125 -83.1350
126 -55.5448 127 -56.4016 128 -58.1623 129 -56.4471 130 -39.0659
131 -39.0542 132 -39.0904 133 -39.8127 134 -39.7037 135 -39.6701
136 -40.3326 137 -37.9433 138 -39.0419 139 -39.3580 140 -40.1617
141 -39.2625
E-fermi : -2.0598 XC(G=0): -3.2015 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2772 2.00000
2 -24.2283 2.00000
3 -24.0292 2.00000
4 -23.7839 2.00000
5 -23.6462 2.00000
6 -23.5893 2.00000
7 -23.5674 2.00000
8 -23.4745 2.00000
9 -23.4464 2.00000
10 -23.4320 2.00000
11 -23.3401 2.00000
12 -23.1516 2.00000
13 -23.0488 2.00000
14 -22.9820 2.00000
15 -22.9190 2.00000
16 -22.8468 2.00000
17 -22.8090 2.00000
18 -22.5485 2.00000
19 -22.4428 2.00000
20 -22.3945 2.00000
21 -22.3700 2.00000
22 -22.2344 2.00000
23 -22.1516 2.00000
24 -22.0625 2.00000
25 -21.6921 2.00000
26 -21.6518 2.00000
27 -21.5854 2.00000
28 -21.5215 2.00000
29 -21.4308 2.00000
30 -21.4110 2.00000
31 -21.3465 2.00000
32 -21.2355 2.00000
33 -21.1956 2.00000
34 -21.1062 2.00000
35 -21.0764 2.00000
36 -20.8482 2.00000
37 -20.8254 2.00000
38 -17.3824 2.00000
39 -14.9720 2.00000
40 -14.4517 2.00000
41 -13.2358 2.00000
42 -13.0200 2.00000
43 -12.9838 2.00000
44 -12.6963 2.00000
45 -12.5887 2.00000
46 -12.5602 2.00000
47 -12.4841 2.00000
48 -12.4659 2.00000
49 -12.4383 2.00000
50 -12.3464 2.00000
51 -12.3372 2.00000
52 -12.2828 2.00000
53 -12.1777 2.00000
54 -12.0685 2.00000
55 -11.8877 2.00000
56 -11.8463 2.00000
57 -11.8134 2.00000
58 -11.7653 2.00000
59 -11.6787 2.00000
60 -11.5992 2.00000
61 -11.5223 2.00000
62 -11.4606 2.00000
63 -11.4463 2.00000
64 -11.3827 2.00000
65 -11.3374 2.00000
66 -11.2595 2.00000
67 -11.2009 2.00000
68 -11.1396 2.00000
69 -11.0569 2.00000
70 -11.0211 2.00000
71 -10.9911 2.00000
72 -10.9496 2.00000
73 -10.9347 2.00000
74 -10.8915 2.00000
75 -10.7640 2.00000
76 -10.7093 2.00000
77 -10.5779 2.00000
78 -10.5113 2.00000
79 -10.4482 2.00000
80 -10.3548 2.00000
81 -10.2915 2.00000
82 -10.2446 2.00000
83 -10.2175 2.00000
84 -10.2050 2.00000
85 -10.1188 2.00000
86 -10.0938 2.00000
87 -9.9875 2.00000
88 -9.9434 2.00000
89 -9.9288 2.00000
90 -9.9102 2.00000
91 -9.8183 2.00000
92 -9.8084 2.00000
93 -9.7854 2.00000
94 -9.7175 2.00000
95 -9.6807 2.00000
96 -9.6299 2.00000
97 -9.5944 2.00000
98 -9.5904 2.00000
99 -9.5627 2.00000
100 -9.5419 2.00000
101 -9.5139 2.00000
102 -9.4794 2.00000
103 -9.4349 2.00000
104 -9.4131 2.00000
105 -9.3480 2.00000
106 -9.3424 2.00000
107 -9.3033 2.00000
108 -9.2292 2.00000
109 -9.2240 2.00000
110 -9.1754 2.00000
111 -9.1211 2.00000
112 -9.0518 2.00000
113 -9.0134 2.00000
114 -8.9821 2.00000
115 -8.9478 2.00000
116 -8.9194 2.00000
117 -8.8825 2.00000
118 -8.8644 2.00000
119 -8.7898 2.00000
120 -8.7471 2.00000
121 -8.7440 2.00000
122 -8.7024 2.00000
123 -8.6333 2.00000
124 -8.5788 2.00000
125 -8.5452 2.00000
126 -8.5221 2.00000
127 -8.4870 2.00000
128 -8.4481 2.00000
129 -8.3916 2.00000
130 -8.3455 2.00000
131 -8.2779 2.00000
132 -8.2560 2.00000
133 -8.1953 2.00000
134 -8.1718 2.00000
135 -8.1192 2.00000
136 -8.1094 2.00000
137 -8.0353 2.00000
138 -7.9930 2.00000
139 -7.9586 2.00000
140 -7.9332 2.00000
141 -7.9282 2.00000
142 -7.9000 2.00000
143 -7.8342 2.00000
144 -7.8106 2.00000
145 -7.7604 2.00000
146 -7.6710 2.00000
147 -7.6554 2.00000
148 -7.5779 2.00000
149 -7.5446 2.00000
150 -7.5178 2.00000
151 -7.5035 2.00000
152 -7.4738 2.00000
153 -7.4378 2.00000
154 -7.4076 2.00000
155 -7.3795 2.00000
156 -7.3547 2.00000
157 -7.3397 2.00000
158 -7.2856 2.00000
159 -7.2491 2.00000
160 -7.2234 2.00000
161 -7.1474 2.00000
162 -7.1458 2.00000
163 -7.1066 2.00000
164 -7.0979 2.00000
165 -7.0758 2.00000
166 -7.0294 2.00000
167 -7.0203 2.00000
168 -6.9836 2.00000
169 -6.9402 2.00000
170 -6.9119 2.00000
171 -6.8765 2.00000
172 -6.8576 2.00000
173 -6.8468 2.00000
174 -6.8428 2.00000
175 -6.8223 2.00000
176 -6.7964 2.00000
177 -6.7645 2.00000
178 -6.7251 2.00000
179 -6.6633 2.00000
180 -6.6248 2.00000
181 -6.6024 2.00000
182 -6.5513 2.00000
183 -6.5274 2.00000
184 -6.4997 2.00000
185 -6.4717 2.00000
186 -6.4318 2.00000
187 -6.4202 2.00000
188 -6.3593 2.00000
189 -6.3353 2.00000
190 -6.3323 2.00000
191 -6.2987 2.00000
192 -6.2828 2.00000
193 -6.2102 2.00000
194 -6.1988 2.00000
195 -6.1542 2.00000
196 -6.1444 2.00000
197 -6.0988 2.00000
198 -6.0556 2.00000
199 -5.9847 2.00000
200 -5.9801 2.00000
201 -5.9636 2.00000
202 -5.9441 2.00000
203 -5.9080 2.00000
204 -5.8622 2.00000
205 -5.8405 2.00000
206 -5.8110 2.00000
207 -5.7780 2.00000
208 -5.7205 2.00000
209 -5.6850 2.00000
210 -5.6613 2.00000
211 -5.6189 2.00000
212 -5.5962 2.00000
213 -5.5564 2.00000
214 -5.4991 2.00000
215 -5.4393 2.00000
216 -5.3714 2.00000
217 -5.3105 2.00000
218 -5.2884 2.00000
219 -5.2723 2.00000
220 -5.2458 2.00000
221 -5.2349 2.00000
222 -5.1411 2.00000
223 -5.1290 2.00000
224 -5.0866 2.00000
225 -5.0257 2.00000
226 -4.9397 2.00000
227 -4.8943 2.00000
228 -4.7701 2.00000
229 -4.7259 2.00000
230 -4.6883 2.00000
231 -4.6034 2.00000
232 -4.5609 2.00000
233 -4.5101 2.00000
234 -4.4626 2.00000
235 -4.4078 2.00000
236 -4.3941 2.00000
237 -4.3764 2.00000
238 -4.3633 2.00000
239 -4.3547 2.00000
240 -4.3363 2.00000
241 -4.2898 2.00000
242 -4.2398 2.00000
243 -4.1780 2.00000
244 -4.1168 2.00000
245 -4.0899 2.00000
246 -4.0744 2.00000
247 -4.0484 2.00000
248 -4.0312 2.00000
249 -3.9823 2.00000
250 -3.9469 2.00000
251 -3.9021 2.00000
252 -3.8615 2.00000
253 -3.7409 2.00000
254 -3.7053 2.00000
255 -3.6748 2.00000
256 -3.6604 2.00000
257 -3.6315 2.00000
258 -3.5366 2.00000
259 -3.4483 2.00000
260 -3.3853 2.00000
261 -3.2103 2.00000
262 -3.1539 2.00000
263 -3.1000 2.00000
264 -3.0517 2.00000
265 -3.0112 2.00000
266 -2.9857 2.00000
267 -2.9524 2.00000
268 -2.8650 2.00000
269 -2.8442 2.00000
270 -2.8097 2.00000
271 -2.7841 2.00000
272 -2.6908 2.00008
273 -2.6441 2.00029
274 -2.6332 2.00038
275 -2.5994 2.00091
276 -2.5589 2.00236
277 -2.5138 2.00607
278 -2.4935 2.00893
279 -2.4708 2.01334
280 -2.4639 2.01496
281 -2.4010 2.03658
282 -2.3715 2.04999
283 -2.3641 2.05338
284 -2.3412 2.06304
285 -2.3347 2.06533
286 -2.2932 2.06982
287 -2.1344 1.58561
288 -2.0654 1.04745
289 -2.0435 0.86238
290 -2.0107 0.59799
291 -1.9886 0.43802
292 -1.9312 0.12314
293 -1.8699 -0.03812
294 -1.8401 -0.06510
295 -1.7584 -0.05469
296 -1.6378 -0.01102
297 -1.5496 -0.00184
298 -1.5017 -0.00057
299 -1.4773 -0.00030
300 -1.3890 -0.00002
301 -1.3434 -0.00000
302 -1.2614 -0.00000
303 -1.2457 -0.00000
304 -1.2033 -0.00000
305 -1.1684 -0.00000
306 -1.1094 -0.00000
307 -1.0519 -0.00000
308 -1.0080 -0.00000
309 -0.8887 -0.00000
310 -0.8340 -0.00000
311 -0.7792 -0.00000
312 -0.6857 -0.00000
313 -0.6576 -0.00000
314 -0.5656 -0.00000
315 -0.4721 -0.00000
316 -0.4280 -0.00000
317 -0.3851 -0.00000
318 -0.3713 -0.00000
319 -0.3077 -0.00000
320 -0.2644 -0.00000
321 -0.1347 -0.00000
322 -0.1187 -0.00000
323 -0.0964 -0.00000
324 -0.0331 -0.00000
325 -0.0159 -0.00000
326 0.0524 -0.00000
327 0.1009 -0.00000
328 0.1371 -0.00000
329 0.1459 -0.00000
330 0.2096 -0.00000
331 0.2304 -0.00000
332 0.2799 -0.00000
333 0.2996 -0.00000
334 0.3117 -0.00000
335 0.3322 -0.00000
336 0.3755 -0.00000
337 0.4293 -0.00000
338 0.4559 -0.00000
339 0.5778 -0.00000
340 0.5829 -0.00000
341 0.6422 -0.00000
342 0.6927 -0.00000
343 0.7272 -0.00000
344 0.7569 -0.00000
345 0.7807 -0.00000
346 0.8118 -0.00000
347 0.8278 -0.00000
348 0.8670 -0.00000
349 0.9057 -0.00000
350 0.9614 -0.00000
351 0.9668 -0.00000
352 0.9888 -0.00000
353 1.0330 -0.00000
354 1.0705 -0.00000
355 1.1419 -0.00000
356 1.1517 -0.00000
357 1.2014 -0.00000
358 1.2291 -0.00000
359 1.2733 -0.00000
360 1.3254 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2770 2.00000
2 -24.2278 2.00000
3 -24.0280 2.00000
4 -23.7853 2.00000
5 -23.6467 2.00000
6 -23.6158 2.00000
7 -23.5457 2.00000
8 -23.4799 2.00000
9 -23.4508 2.00000
10 -23.4160 2.00000
11 -23.3375 2.00000
12 -23.1520 2.00000
13 -23.0489 2.00000
14 -22.9827 2.00000
15 -22.9208 2.00000
16 -22.8458 2.00000
17 -22.8085 2.00000
18 -22.5505 2.00000
19 -22.4439 2.00000
20 -22.3899 2.00000
21 -22.3734 2.00000
22 -22.2376 2.00000
23 -22.1463 2.00000
24 -22.0655 2.00000
25 -21.6928 2.00000
26 -21.6495 2.00000
27 -21.5866 2.00000
28 -21.5238 2.00000
29 -21.4296 2.00000
30 -21.4099 2.00000
31 -21.3484 2.00000
32 -21.2327 2.00000
33 -21.1959 2.00000
34 -21.1058 2.00000
35 -21.0759 2.00000
36 -20.8487 2.00000
37 -20.8254 2.00000
38 -17.3824 2.00000
39 -14.9720 2.00000
40 -14.4517 2.00000
41 -13.1573 2.00000
42 -12.9988 2.00000
43 -12.9405 2.00000
44 -12.8302 2.00000
45 -12.8070 2.00000
46 -12.6163 2.00000
47 -12.5693 2.00000
48 -12.5125 2.00000
49 -12.4346 2.00000
50 -12.2910 2.00000
51 -12.1919 2.00000
52 -12.1252 2.00000
53 -12.0279 2.00000
54 -11.9567 2.00000
55 -11.9057 2.00000
56 -11.8500 2.00000
57 -11.7753 2.00000
58 -11.7270 2.00000
59 -11.6727 2.00000
60 -11.6459 2.00000
61 -11.5524 2.00000
62 -11.4950 2.00000
63 -11.4626 2.00000
64 -11.3979 2.00000
65 -11.3387 2.00000
66 -11.3105 2.00000
67 -11.2568 2.00000
68 -11.1892 2.00000
69 -11.1532 2.00000
70 -11.0797 2.00000
71 -11.0373 2.00000
72 -10.9552 2.00000
73 -10.8832 2.00000
74 -10.7671 2.00000
75 -10.7006 2.00000
76 -10.6441 2.00000
77 -10.5792 2.00000
78 -10.4804 2.00000
79 -10.4411 2.00000
80 -10.3232 2.00000
81 -10.2854 2.00000
82 -10.2481 2.00000
83 -10.2048 2.00000
84 -10.1657 2.00000
85 -10.1335 2.00000
86 -10.0969 2.00000
87 -10.0649 2.00000
88 -10.0110 2.00000
89 -9.9555 2.00000
90 -9.9360 2.00000
91 -9.9020 2.00000
92 -9.8428 2.00000
93 -9.7866 2.00000
94 -9.7587 2.00000
95 -9.7330 2.00000
96 -9.6758 2.00000
97 -9.6271 2.00000
98 -9.5707 2.00000
99 -9.5591 2.00000
100 -9.5330 2.00000
101 -9.5091 2.00000
102 -9.4697 2.00000
103 -9.4173 2.00000
104 -9.4091 2.00000
105 -9.3390 2.00000
106 -9.3061 2.00000
107 -9.2884 2.00000
108 -9.2644 2.00000
109 -9.2009 2.00000
110 -9.1664 2.00000
111 -9.1315 2.00000
112 -9.0957 2.00000
113 -9.0827 2.00000
114 -9.0323 2.00000
115 -8.9633 2.00000
116 -8.9123 2.00000
117 -8.8684 2.00000
118 -8.8450 2.00000
119 -8.7927 2.00000
120 -8.7645 2.00000
121 -8.7306 2.00000
122 -8.6834 2.00000
123 -8.6704 2.00000
124 -8.6004 2.00000
125 -8.5602 2.00000
126 -8.4933 2.00000
127 -8.4673 2.00000
128 -8.3728 2.00000
129 -8.3407 2.00000
130 -8.2948 2.00000
131 -8.2184 2.00000
132 -8.1961 2.00000
133 -8.1411 2.00000
134 -8.1177 2.00000
135 -8.0830 2.00000
136 -8.0690 2.00000
137 -8.0110 2.00000
138 -7.9817 2.00000
139 -7.9149 2.00000
140 -7.8795 2.00000
141 -7.8526 2.00000
142 -7.8375 2.00000
143 -7.7694 2.00000
144 -7.7528 2.00000
145 -7.7220 2.00000
146 -7.6641 2.00000
147 -7.6037 2.00000
148 -7.5819 2.00000
149 -7.5583 2.00000
150 -7.5219 2.00000
151 -7.4913 2.00000
152 -7.4581 2.00000
153 -7.4292 2.00000
154 -7.4125 2.00000
155 -7.3966 2.00000
156 -7.3530 2.00000
157 -7.3368 2.00000
158 -7.2926 2.00000
159 -7.2899 2.00000
160 -7.2300 2.00000
161 -7.1892 2.00000
162 -7.1689 2.00000
163 -7.1308 2.00000
164 -7.1215 2.00000
165 -7.0773 2.00000
166 -7.0548 2.00000
167 -7.0339 2.00000
168 -6.9801 2.00000
169 -6.9631 2.00000
170 -6.9234 2.00000
171 -6.8861 2.00000
172 -6.8765 2.00000
173 -6.8576 2.00000
174 -6.8467 2.00000
175 -6.8385 2.00000
176 -6.7981 2.00000
177 -6.7721 2.00000
178 -6.7350 2.00000
179 -6.6922 2.00000
180 -6.6718 2.00000
181 -6.6294 2.00000
182 -6.6003 2.00000
183 -6.5722 2.00000
184 -6.5446 2.00000
185 -6.5300 2.00000
186 -6.4562 2.00000
187 -6.4259 2.00000
188 -6.4106 2.00000
189 -6.3790 2.00000
190 -6.3498 2.00000
191 -6.3331 2.00000
192 -6.3110 2.00000
193 -6.2763 2.00000
194 -6.2304 2.00000
195 -6.2084 2.00000
196 -6.1809 2.00000
197 -6.1355 2.00000
198 -6.1099 2.00000
199 -6.0547 2.00000
200 -6.0190 2.00000
201 -5.9984 2.00000
202 -5.9610 2.00000
203 -5.9186 2.00000
204 -5.8858 2.00000
205 -5.7968 2.00000
206 -5.7380 2.00000
207 -5.6868 2.00000
208 -5.6589 2.00000
209 -5.6383 2.00000
210 -5.6032 2.00000
211 -5.5720 2.00000
212 -5.5165 2.00000
213 -5.4923 2.00000
214 -5.4471 2.00000
215 -5.3857 2.00000
216 -5.3320 2.00000
217 -5.3197 2.00000
218 -5.2744 2.00000
219 -5.2362 2.00000
220 -5.2054 2.00000
221 -5.1433 2.00000
222 -5.1160 2.00000
223 -5.0720 2.00000
224 -5.0146 2.00000
225 -5.0032 2.00000
226 -4.9733 2.00000
227 -4.9622 2.00000
228 -4.9295 2.00000
229 -4.8743 2.00000
230 -4.7476 2.00000
231 -4.7196 2.00000
232 -4.6748 2.00000
233 -4.6665 2.00000
234 -4.5936 2.00000
235 -4.5744 2.00000
236 -4.5536 2.00000
237 -4.4750 2.00000
238 -4.4217 2.00000
239 -4.3730 2.00000
240 -4.3171 2.00000
241 -4.2327 2.00000
242 -4.1486 2.00000
243 -4.1178 2.00000
244 -4.0813 2.00000
245 -4.0229 2.00000
246 -3.9830 2.00000
247 -3.9209 2.00000
248 -3.8973 2.00000
249 -3.8631 2.00000
250 -3.8382 2.00000
251 -3.8052 2.00000
252 -3.7595 2.00000
253 -3.7070 2.00000
254 -3.6642 2.00000
255 -3.6220 2.00000
256 -3.5666 2.00000
257 -3.4708 2.00000
258 -3.4300 2.00000
259 -3.4015 2.00000
260 -3.3577 2.00000
261 -3.2934 2.00000
262 -3.2371 2.00000
263 -3.2125 2.00000
264 -3.1457 2.00000
265 -3.0631 2.00000
266 -2.9869 2.00000
267 -2.9406 2.00000
268 -2.8870 2.00000
269 -2.8508 2.00000
270 -2.7758 2.00001
271 -2.7632 2.00001
272 -2.7249 2.00003
273 -2.6771 2.00011
274 -2.6398 2.00032
275 -2.6041 2.00081
276 -2.5889 2.00118
277 -2.5698 2.00185
278 -2.5148 2.00596
279 -2.5006 2.00783
280 -2.4385 2.02221
281 -2.4193 2.02905
282 -2.3464 2.06100
283 -2.2690 2.05856
284 -2.2554 2.04535
285 -2.2305 2.00493
286 -2.2082 1.94738
287 -2.1792 1.83715
288 -2.1158 1.45374
289 -2.0675 1.06551
290 -2.0378 0.81515
291 -2.0036 0.54457
292 -1.9250 0.09920
293 -1.8554 -0.05452
294 -1.7457 -0.04887
295 -1.7283 -0.04086
296 -1.6708 -0.01902
297 -1.6248 -0.00873
298 -1.5685 -0.00281
299 -1.5211 -0.00093
300 -1.4887 -0.00041
301 -1.4227 -0.00006
302 -1.3673 -0.00001
303 -1.3272 -0.00000
304 -1.2733 -0.00000
305 -1.2017 -0.00000
306 -1.1535 -0.00000
307 -1.0570 -0.00000
308 -0.9353 -0.00000
309 -0.8771 -0.00000
310 -0.7850 -0.00000
311 -0.7236 -0.00000
312 -0.6240 -0.00000
313 -0.5798 -0.00000
314 -0.5169 -0.00000
315 -0.4833 -0.00000
316 -0.4203 -0.00000
317 -0.3499 -0.00000
318 -0.2595 -0.00000
319 -0.2449 -0.00000
320 -0.1774 -0.00000
321 -0.1346 -0.00000
322 -0.1251 -0.00000
323 -0.0945 -0.00000
324 -0.0236 -0.00000
325 0.0231 -0.00000
326 0.0393 -0.00000
327 0.0932 -0.00000
328 0.1239 -0.00000
329 0.1549 -0.00000
330 0.1950 -0.00000
331 0.2457 -0.00000
332 0.2715 -0.00000
333 0.3288 -0.00000
334 0.3502 -0.00000
335 0.4021 -0.00000
336 0.4209 -0.00000
337 0.4572 -0.00000
338 0.4842 -0.00000
339 0.5606 -0.00000
340 0.6108 -0.00000
341 0.6463 -0.00000
342 0.6638 -0.00000
343 0.7342 -0.00000
344 0.7555 -0.00000
345 0.7905 -0.00000
346 0.8335 -0.00000
347 0.8556 -0.00000
348 0.8714 -0.00000
349 0.9351 -0.00000
350 0.9679 -0.00000
351 1.0030 -0.00000
352 1.0498 -0.00000
353 1.0821 -0.00000
354 1.1075 -0.00000
355 1.1309 -0.00000
356 1.1410 -0.00000
357 1.1973 -0.00000
358 1.2184 -0.00000
359 1.2558 -0.00000
360 1.2771 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2771 2.00000
2 -24.2283 2.00000
3 -24.0292 2.00000
4 -23.7836 2.00000
5 -23.6489 2.00000
6 -23.5959 2.00000
7 -23.5538 2.00000
8 -23.4736 2.00000
9 -23.4477 2.00000
10 -23.4371 2.00000
11 -23.3403 2.00000
12 -23.1509 2.00000
13 -23.0490 2.00000
14 -22.9819 2.00000
15 -22.9156 2.00000
16 -22.8485 2.00000
17 -22.8105 2.00000
18 -22.5484 2.00000
19 -22.4436 2.00000
20 -22.3918 2.00000
21 -22.3715 2.00000
22 -22.2347 2.00000
23 -22.1513 2.00000
24 -22.0625 2.00000
25 -21.6925 2.00000
26 -21.6515 2.00000
27 -21.5853 2.00000
28 -21.5213 2.00000
29 -21.4308 2.00000
30 -21.4111 2.00000
31 -21.3465 2.00000
32 -21.2355 2.00000
33 -21.1956 2.00000
34 -21.1062 2.00000
35 -21.0764 2.00000
36 -20.8482 2.00000
37 -20.8254 2.00000
38 -17.3824 2.00000
39 -14.9720 2.00000
40 -14.4517 2.00000
41 -13.2137 2.00000
42 -13.1176 2.00000
43 -12.8600 2.00000
44 -12.7370 2.00000
45 -12.5917 2.00000
46 -12.5507 2.00000
47 -12.5077 2.00000
48 -12.4801 2.00000
49 -12.4207 2.00000
50 -12.3554 2.00000
51 -12.3284 2.00000
52 -12.2981 2.00000
53 -12.1993 2.00000
54 -12.0218 2.00000
55 -11.8950 2.00000
56 -11.8299 2.00000
57 -11.7929 2.00000
58 -11.7399 2.00000
59 -11.6751 2.00000
60 -11.6079 2.00000
61 -11.5594 2.00000
62 -11.4619 2.00000
63 -11.4468 2.00000
64 -11.3867 2.00000
65 -11.3481 2.00000
66 -11.2615 2.00000
67 -11.2354 2.00000
68 -11.2040 2.00000
69 -11.0665 2.00000
70 -11.0518 2.00000
71 -10.9772 2.00000
72 -10.9490 2.00000
73 -10.8742 2.00000
74 -10.7992 2.00000
75 -10.7272 2.00000
76 -10.6832 2.00000
77 -10.5744 2.00000
78 -10.4907 2.00000
79 -10.4677 2.00000
80 -10.3619 2.00000
81 -10.3097 2.00000
82 -10.2767 2.00000
83 -10.2290 2.00000
84 -10.2087 2.00000
85 -10.1438 2.00000
86 -10.0746 2.00000
87 -10.0130 2.00000
88 -9.9720 2.00000
89 -9.9379 2.00000
90 -9.9020 2.00000
91 -9.8701 2.00000
92 -9.8119 2.00000
93 -9.7837 2.00000
94 -9.7371 2.00000
95 -9.6821 2.00000
96 -9.6344 2.00000
97 -9.5935 2.00000
98 -9.5677 2.00000
99 -9.5488 2.00000
100 -9.5253 2.00000
101 -9.4930 2.00000
102 -9.4440 2.00000
103 -9.4227 2.00000
104 -9.4067 2.00000
105 -9.3675 2.00000
106 -9.3469 2.00000
107 -9.2834 2.00000
108 -9.2346 2.00000
109 -9.2049 2.00000
110 -9.1463 2.00000
111 -9.1246 2.00000
112 -9.0550 2.00000
113 -9.0119 2.00000
114 -8.9948 2.00000
115 -8.9588 2.00000
116 -8.9242 2.00000
117 -8.8877 2.00000
118 -8.8470 2.00000
119 -8.7896 2.00000
120 -8.7525 2.00000
121 -8.7294 2.00000
122 -8.6987 2.00000
123 -8.6347 2.00000
124 -8.5902 2.00000
125 -8.5484 2.00000
126 -8.5304 2.00000
127 -8.4981 2.00000
128 -8.4443 2.00000
129 -8.4067 2.00000
130 -8.3535 2.00000
131 -8.2874 2.00000
132 -8.2483 2.00000
133 -8.2106 2.00000
134 -8.1626 2.00000
135 -8.1328 2.00000
136 -8.0791 2.00000
137 -8.0510 2.00000
138 -7.9676 2.00000
139 -7.9537 2.00000
140 -7.9388 2.00000
141 -7.9116 2.00000
142 -7.8878 2.00000
143 -7.8247 2.00000
144 -7.8133 2.00000
145 -7.7563 2.00000
146 -7.7249 2.00000
147 -7.6497 2.00000
148 -7.5800 2.00000
149 -7.5595 2.00000
150 -7.5268 2.00000
151 -7.5046 2.00000
152 -7.4720 2.00000
153 -7.4384 2.00000
154 -7.4065 2.00000
155 -7.3732 2.00000
156 -7.3416 2.00000
157 -7.3299 2.00000
158 -7.2701 2.00000
159 -7.2322 2.00000
160 -7.2060 2.00000
161 -7.1553 2.00000
162 -7.1454 2.00000
163 -7.1143 2.00000
164 -7.1001 2.00000
165 -7.0910 2.00000
166 -7.0396 2.00000
167 -7.0024 2.00000
168 -6.9666 2.00000
169 -6.9077 2.00000
170 -6.8850 2.00000
171 -6.8765 2.00000
172 -6.8576 2.00000
173 -6.8470 2.00000
174 -6.8466 2.00000
175 -6.8317 2.00000
176 -6.8083 2.00000
177 -6.7768 2.00000
178 -6.7206 2.00000
179 -6.6843 2.00000
180 -6.6510 2.00000
181 -6.6194 2.00000
182 -6.5647 2.00000
183 -6.5529 2.00000
184 -6.5050 2.00000
185 -6.4711 2.00000
186 -6.4637 2.00000
187 -6.4133 2.00000
188 -6.3522 2.00000
189 -6.3347 2.00000
190 -6.3197 2.00000
191 -6.3021 2.00000
192 -6.2730 2.00000
193 -6.2359 2.00000
194 -6.1995 2.00000
195 -6.1485 2.00000
196 -6.1266 2.00000
197 -6.0996 2.00000
198 -6.0595 2.00000
199 -6.0219 2.00000
200 -5.9980 2.00000
201 -5.9726 2.00000
202 -5.9368 2.00000
203 -5.9242 2.00000
204 -5.8736 2.00000
205 -5.8465 2.00000
206 -5.7966 2.00000
207 -5.7575 2.00000
208 -5.7090 2.00000
209 -5.6797 2.00000
210 -5.6545 2.00000
211 -5.6396 2.00000
212 -5.6001 2.00000
213 -5.5414 2.00000
214 -5.5164 2.00000
215 -5.4608 2.00000
216 -5.3780 2.00000
217 -5.3412 2.00000
218 -5.2966 2.00000
219 -5.2480 2.00000
220 -5.2300 2.00000
221 -5.1448 2.00000
222 -5.1005 2.00000
223 -5.0452 2.00000
224 -5.0143 2.00000
225 -4.9868 2.00000
226 -4.9149 2.00000
227 -4.8106 2.00000
228 -4.6969 2.00000
229 -4.6879 2.00000
230 -4.6787 2.00000
231 -4.6414 2.00000
232 -4.5797 2.00000
233 -4.5293 2.00000
234 -4.5021 2.00000
235 -4.4831 2.00000
236 -4.4573 2.00000
237 -4.4419 2.00000
238 -4.3722 2.00000
239 -4.3471 2.00000
240 -4.3087 2.00000
241 -4.2886 2.00000
242 -4.2509 2.00000
243 -4.2162 2.00000
244 -4.1899 2.00000
245 -4.1630 2.00000
246 -4.1223 2.00000
247 -4.0706 2.00000
248 -4.0369 2.00000
249 -4.0144 2.00000
250 -3.9839 2.00000
251 -3.9300 2.00000
252 -3.8814 2.00000
253 -3.8155 2.00000
254 -3.6888 2.00000
255 -3.6707 2.00000
256 -3.5805 2.00000
257 -3.4757 2.00000
258 -3.4555 2.00000
259 -3.4233 2.00000
260 -3.3811 2.00000
261 -3.2431 2.00000
262 -3.1795 2.00000
263 -3.1521 2.00000
264 -3.0601 2.00000
265 -3.0075 2.00000
266 -2.9669 2.00000
267 -2.9273 2.00000
268 -2.8476 2.00000
269 -2.8172 2.00000
270 -2.7917 2.00000
271 -2.7194 2.00003
272 -2.7094 2.00004
273 -2.6554 2.00021
274 -2.6278 2.00044
275 -2.5882 2.00120
276 -2.5657 2.00203
277 -2.5384 2.00368
278 -2.5178 2.00562
279 -2.4629 2.01520
280 -2.4465 2.01969
281 -2.4326 2.02419
282 -2.4065 2.03420
283 -2.3728 2.04938
284 -2.3316 2.06632
285 -2.3139 2.07031
286 -2.2799 2.06534
287 -2.2692 2.05872
288 -2.2017 1.92625
289 -2.1151 1.44873
290 -2.0778 1.15199
291 -1.9594 0.25781
292 -1.8018 -0.06973
293 -1.7511 -0.05135
294 -1.7094 -0.03267
295 -1.6206 -0.00807
296 -1.5726 -0.00307
297 -1.5524 -0.00196
298 -1.5051 -0.00063
299 -1.4816 -0.00034
300 -1.4326 -0.00009
301 -1.4012 -0.00003
302 -1.2980 -0.00000
303 -1.2220 -0.00000
304 -1.1923 -0.00000
305 -1.1374 -0.00000
306 -1.0561 -0.00000
307 -1.0278 -0.00000
308 -0.9562 -0.00000
309 -0.9226 -0.00000
310 -0.8588 -0.00000
311 -0.8021 -0.00000
312 -0.7353 -0.00000
313 -0.6935 -0.00000
314 -0.6036 -0.00000
315 -0.4807 -0.00000
316 -0.4671 -0.00000
317 -0.3930 -0.00000
318 -0.3488 -0.00000
319 -0.3249 -0.00000
320 -0.2513 -0.00000
321 -0.1880 -0.00000
322 -0.1245 -0.00000
323 -0.0885 -0.00000
324 -0.0493 -0.00000
325 -0.0025 -0.00000
326 0.0692 -0.00000
327 0.1163 -0.00000
328 0.1467 -0.00000
329 0.1946 -0.00000
330 0.2190 -0.00000
331 0.2502 -0.00000
332 0.2858 -0.00000
333 0.2952 -0.00000
334 0.3248 -0.00000
335 0.3414 -0.00000
336 0.3874 -0.00000
337 0.4237 -0.00000
338 0.4787 -0.00000
339 0.5243 -0.00000
340 0.5687 -0.00000
341 0.6208 -0.00000
342 0.6331 -0.00000
343 0.6906 -0.00000
344 0.7101 -0.00000
345 0.7607 -0.00000
346 0.7751 -0.00000
347 0.8470 -0.00000
348 0.8724 -0.00000
349 0.9175 -0.00000
350 0.9469 -0.00000
351 0.9728 -0.00000
352 1.0144 -0.00000
353 1.0469 -0.00000
354 1.0805 -0.00000
355 1.1482 -0.00000
356 1.1678 -0.00000
357 1.2009 -0.00000
358 1.2408 -0.00000
359 1.2631 -0.00000
360 1.2961 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2769 2.00000
2 -24.2278 2.00000
3 -24.0280 2.00000
4 -23.7845 2.00000
5 -23.6604 2.00000
6 -23.5928 2.00000
7 -23.5545 2.00000
8 -23.4822 2.00000
9 -23.4455 2.00000
10 -23.4212 2.00000
11 -23.3372 2.00000
12 -23.1517 2.00000
13 -23.0493 2.00000
14 -22.9830 2.00000
15 -22.9165 2.00000
16 -22.8478 2.00000
17 -22.8100 2.00000
18 -22.5503 2.00000
19 -22.4448 2.00000
20 -22.3865 2.00000
21 -22.3756 2.00000
22 -22.2378 2.00000
23 -22.1462 2.00000
24 -22.0654 2.00000
25 -21.6931 2.00000
26 -21.6494 2.00000
27 -21.5866 2.00000
28 -21.5235 2.00000
29 -21.4297 2.00000
30 -21.4098 2.00000
31 -21.3484 2.00000
32 -21.2327 2.00000
33 -21.1959 2.00000
34 -21.1058 2.00000
35 -21.0758 2.00000
36 -20.8487 2.00000
37 -20.8254 2.00000
38 -17.3824 2.00000
39 -14.9720 2.00000
40 -14.4517 2.00000
41 -13.1291 2.00000
42 -13.0680 2.00000
43 -12.9434 2.00000
44 -12.7659 2.00000
45 -12.7247 2.00000
46 -12.6891 2.00000
47 -12.6381 2.00000
48 -12.5102 2.00000
49 -12.4159 2.00000
50 -12.2686 2.00000
51 -12.1910 2.00000
52 -12.1050 2.00000
53 -12.0272 2.00000
54 -11.9799 2.00000
55 -11.9203 2.00000
56 -11.8311 2.00000
57 -11.8007 2.00000
58 -11.7141 2.00000
59 -11.6664 2.00000
60 -11.5985 2.00000
61 -11.5421 2.00000
62 -11.5228 2.00000
63 -11.4750 2.00000
64 -11.4369 2.00000
65 -11.3810 2.00000
66 -11.3417 2.00000
67 -11.2505 2.00000
68 -11.1775 2.00000
69 -11.1534 2.00000
70 -11.0365 2.00000
71 -10.9770 2.00000
72 -10.8935 2.00000
73 -10.8640 2.00000
74 -10.8000 2.00000
75 -10.7405 2.00000
76 -10.6731 2.00000
77 -10.5625 2.00000
78 -10.4807 2.00000
79 -10.4256 2.00000
80 -10.3247 2.00000
81 -10.2960 2.00000
82 -10.2651 2.00000
83 -10.2122 2.00000
84 -10.1744 2.00000
85 -10.1593 2.00000
86 -10.0987 2.00000
87 -10.0352 2.00000
88 -10.0159 2.00000
89 -9.9952 2.00000
90 -9.9425 2.00000
91 -9.8953 2.00000
92 -9.8572 2.00000
93 -9.8080 2.00000
94 -9.7323 2.00000
95 -9.6991 2.00000
96 -9.6616 2.00000
97 -9.6241 2.00000
98 -9.5961 2.00000
99 -9.5578 2.00000
100 -9.5144 2.00000
101 -9.4982 2.00000
102 -9.4597 2.00000
103 -9.4302 2.00000
104 -9.4111 2.00000
105 -9.3440 2.00000
106 -9.3181 2.00000
107 -9.2812 2.00000
108 -9.2273 2.00000
109 -9.2100 2.00000
110 -9.1563 2.00000
111 -9.1223 2.00000
112 -9.0966 2.00000
113 -9.0751 2.00000
114 -9.0255 2.00000
115 -9.0006 2.00000
116 -8.9320 2.00000
117 -8.8711 2.00000
118 -8.8470 2.00000
119 -8.7819 2.00000
120 -8.7518 2.00000
121 -8.7311 2.00000
122 -8.6954 2.00000
123 -8.6586 2.00000
124 -8.5775 2.00000
125 -8.5600 2.00000
126 -8.4762 2.00000
127 -8.4460 2.00000
128 -8.4157 2.00000
129 -8.3550 2.00000
130 -8.3052 2.00000
131 -8.2474 2.00000
132 -8.2210 2.00000
133 -8.1512 2.00000
134 -8.1086 2.00000
135 -8.0692 2.00000
136 -8.0237 2.00000
137 -7.9878 2.00000
138 -7.9576 2.00000
139 -7.9253 2.00000
140 -7.9013 2.00000
141 -7.8781 2.00000
142 -7.8395 2.00000
143 -7.8031 2.00000
144 -7.7222 2.00000
145 -7.6976 2.00000
146 -7.6414 2.00000
147 -7.5952 2.00000
148 -7.5820 2.00000
149 -7.5583 2.00000
150 -7.5453 2.00000
151 -7.4994 2.00000
152 -7.4572 2.00000
153 -7.4302 2.00000
154 -7.4116 2.00000
155 -7.3969 2.00000
156 -7.3605 2.00000
157 -7.3134 2.00000
158 -7.2893 2.00000
159 -7.2657 2.00000
160 -7.2394 2.00000
161 -7.2053 2.00000
162 -7.1889 2.00000
163 -7.1529 2.00000
164 -7.1027 2.00000
165 -7.0921 2.00000
166 -7.0442 2.00000
167 -7.0189 2.00000
168 -6.9628 2.00000
169 -6.9395 2.00000
170 -6.9146 2.00000
171 -6.8888 2.00000
172 -6.8765 2.00000
173 -6.8576 2.00000
174 -6.8467 2.00000
175 -6.8424 2.00000
176 -6.7979 2.00000
177 -6.7895 2.00000
178 -6.7362 2.00000
179 -6.7000 2.00000
180 -6.6848 2.00000
181 -6.6522 2.00000
182 -6.6171 2.00000
183 -6.6014 2.00000
184 -6.5541 2.00000
185 -6.5273 2.00000
186 -6.4932 2.00000
187 -6.4413 2.00000
188 -6.4028 2.00000
189 -6.3769 2.00000
190 -6.3544 2.00000
191 -6.3254 2.00000
192 -6.2967 2.00000
193 -6.2562 2.00000
194 -6.2257 2.00000
195 -6.1980 2.00000
196 -6.1737 2.00000
197 -6.1319 2.00000
198 -6.0967 2.00000
199 -6.0413 2.00000
200 -6.0174 2.00000
201 -5.9926 2.00000
202 -5.9576 2.00000
203 -5.9370 2.00000
204 -5.8706 2.00000
205 -5.8054 2.00000
206 -5.7598 2.00000
207 -5.7312 2.00000
208 -5.6724 2.00000
209 -5.6364 2.00000
210 -5.6304 2.00000
211 -5.5823 2.00000
212 -5.5520 2.00000
213 -5.4589 2.00000
214 -5.4415 2.00000
215 -5.3907 2.00000
216 -5.3450 2.00000
217 -5.2968 2.00000
218 -5.2434 2.00000
219 -5.2144 2.00000
220 -5.1649 2.00000
221 -5.1306 2.00000
222 -5.0983 2.00000
223 -5.0746 2.00000
224 -5.0576 2.00000
225 -4.9846 2.00000
226 -4.9618 2.00000
227 -4.9129 2.00000
228 -4.8506 2.00000
229 -4.8123 2.00000
230 -4.7429 2.00000
231 -4.7038 2.00000
232 -4.6924 2.00000
233 -4.6342 2.00000
234 -4.5763 2.00000
235 -4.5162 2.00000
236 -4.4974 2.00000
237 -4.4778 2.00000
238 -4.4041 2.00000
239 -4.3788 2.00000
240 -4.3356 2.00000
241 -4.2475 2.00000
242 -4.2337 2.00000
243 -4.1591 2.00000
244 -4.1358 2.00000
245 -4.0931 2.00000
246 -4.0658 2.00000
247 -4.0106 2.00000
248 -3.9772 2.00000
249 -3.9351 2.00000
250 -3.9022 2.00000
251 -3.8310 2.00000
252 -3.7960 2.00000
253 -3.6836 2.00000
254 -3.5989 2.00000
255 -3.5792 2.00000
256 -3.5074 2.00000
257 -3.4588 2.00000
258 -3.3932 2.00000
259 -3.3606 2.00000
260 -3.3009 2.00000
261 -3.2747 2.00000
262 -3.2250 2.00000
263 -3.1977 2.00000
264 -3.1507 2.00000
265 -3.0594 2.00000
266 -2.9817 2.00000
267 -2.9341 2.00000
268 -2.9244 2.00000
269 -2.8774 2.00000
270 -2.7916 2.00000
271 -2.7281 2.00002
272 -2.6931 2.00007
273 -2.6757 2.00012
274 -2.6537 2.00022
275 -2.6058 2.00078
276 -2.5788 2.00150
277 -2.5481 2.00300
278 -2.5150 2.00593
279 -2.4806 2.01126
280 -2.4469 2.01958
281 -2.4252 2.02682
282 -2.3711 2.05015
283 -2.3406 2.06324
284 -2.2799 2.06533
285 -2.2527 2.04204
286 -2.1928 1.89421
287 -2.1536 1.70553
288 -2.1235 1.50995
289 -2.0597 0.99954
290 -2.0393 0.82789
291 -2.0024 0.53605
292 -1.9616 0.27009
293 -1.9154 0.06530
294 -1.7678 -0.05878
295 -1.7065 -0.03151
296 -1.6189 -0.00781
297 -1.5643 -0.00256
298 -1.5060 -0.00064
299 -1.4816 -0.00034
300 -1.4559 -0.00017
301 -1.3730 -0.00001
302 -1.3372 -0.00000
303 -1.2776 -0.00000
304 -1.2288 -0.00000
305 -1.1770 -0.00000
306 -1.1091 -0.00000
307 -1.0955 -0.00000
308 -0.9710 -0.00000
309 -0.8972 -0.00000
310 -0.8378 -0.00000
311 -0.7998 -0.00000
312 -0.7337 -0.00000
313 -0.6136 -0.00000
314 -0.5657 -0.00000
315 -0.4563 -0.00000
316 -0.3812 -0.00000
317 -0.3151 -0.00000
318 -0.2936 -0.00000
319 -0.2450 -0.00000
320 -0.1794 -0.00000
321 -0.1316 -0.00000
322 -0.0786 -0.00000
323 -0.0376 -0.00000
324 -0.0180 -0.00000
325 0.0107 -0.00000
326 0.0462 -0.00000
327 0.1154 -0.00000
328 0.1471 -0.00000
329 0.1760 -0.00000
330 0.2184 -0.00000
331 0.2558 -0.00000
332 0.3016 -0.00000
333 0.3664 -0.00000
334 0.3808 -0.00000
335 0.4434 -0.00000
336 0.4519 -0.00000
337 0.4948 -0.00000
338 0.5275 -0.00000
339 0.5526 -0.00000
340 0.5974 -0.00000
341 0.6175 -0.00000
342 0.6361 -0.00000
343 0.6610 -0.00000
344 0.7056 -0.00000
345 0.7130 -0.00000
346 0.7554 -0.00000
347 0.7780 -0.00000
348 0.8206 -0.00000
349 0.8772 -0.00000
350 0.9232 -0.00000
351 0.9463 -0.00000
352 0.9886 -0.00000
353 1.0322 -0.00000
354 1.0550 -0.00000
355 1.0882 -0.00000
356 1.1077 -0.00000
357 1.1500 -0.00000
358 1.1937 -0.00000
359 1.2257 -0.00000
360 1.2706 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2769 2.00000
2 -24.2278 2.00000
3 -24.0280 2.00000
4 -23.7847 2.00000
5 -23.6548 2.00000
6 -23.6093 2.00000
7 -23.5375 2.00000
8 -23.4872 2.00000
9 -23.4481 2.00000
10 -23.4193 2.00000
11 -23.3376 2.00000
12 -23.1516 2.00000
13 -23.0493 2.00000
14 -22.9829 2.00000
15 -22.9162 2.00000
16 -22.8482 2.00000
17 -22.8103 2.00000
18 -22.5499 2.00000
19 -22.4445 2.00000
20 -22.3893 2.00000
21 -22.3734 2.00000
22 -22.2377 2.00000
23 -22.1463 2.00000
24 -22.0654 2.00000
25 -21.6930 2.00000
26 -21.6496 2.00000
27 -21.5866 2.00000
28 -21.5235 2.00000
29 -21.4298 2.00000
30 -21.4098 2.00000
31 -21.3485 2.00000
32 -21.2327 2.00000
33 -21.1959 2.00000
34 -21.1058 2.00000
35 -21.0759 2.00000
36 -20.8487 2.00000
37 -20.8254 2.00000
38 -17.3824 2.00000
39 -14.9720 2.00000
40 -14.4517 2.00000
41 -13.1520 2.00000
42 -13.0147 2.00000
43 -12.9230 2.00000
44 -12.8400 2.00000
45 -12.8148 2.00000
46 -12.6350 2.00000
47 -12.5596 2.00000
48 -12.4594 2.00000
49 -12.4187 2.00000
50 -12.3432 2.00000
51 -12.1856 2.00000
52 -12.1184 2.00000
53 -12.0527 2.00000
54 -11.9442 2.00000
55 -11.9021 2.00000
56 -11.8347 2.00000
57 -11.8046 2.00000
58 -11.7304 2.00000
59 -11.6879 2.00000
60 -11.6115 2.00000
61 -11.5337 2.00000
62 -11.4929 2.00000
63 -11.4798 2.00000
64 -11.3934 2.00000
65 -11.3747 2.00000
66 -11.3010 2.00000
67 -11.2766 2.00000
68 -11.2143 2.00000
69 -11.1725 2.00000
70 -11.0981 2.00000
71 -10.9730 2.00000
72 -10.9101 2.00000
73 -10.8488 2.00000
74 -10.7255 2.00000
75 -10.6694 2.00000
76 -10.6158 2.00000
77 -10.5889 2.00000
78 -10.5336 2.00000
79 -10.4498 2.00000
80 -10.3752 2.00000
81 -10.3111 2.00000
82 -10.2613 2.00000
83 -10.2256 2.00000
84 -10.1901 2.00000
85 -10.1676 2.00000
86 -10.1011 2.00000
87 -10.0552 2.00000
88 -10.0205 2.00000
89 -9.9745 2.00000
90 -9.9258 2.00000
91 -9.8761 2.00000
92 -9.8493 2.00000
93 -9.7853 2.00000
94 -9.7333 2.00000
95 -9.6761 2.00000
96 -9.6594 2.00000
97 -9.6192 2.00000
98 -9.5942 2.00000
99 -9.5700 2.00000
100 -9.5193 2.00000
101 -9.4911 2.00000
102 -9.4603 2.00000
103 -9.4306 2.00000
104 -9.4071 2.00000
105 -9.3458 2.00000
106 -9.3238 2.00000
107 -9.2646 2.00000
108 -9.2338 2.00000
109 -9.2065 2.00000
110 -9.1900 2.00000
111 -9.1136 2.00000
112 -9.1067 2.00000
113 -9.0585 2.00000
114 -9.0279 2.00000
115 -8.9696 2.00000
116 -8.9374 2.00000
117 -8.8954 2.00000
118 -8.8359 2.00000
119 -8.7943 2.00000
120 -8.7694 2.00000
121 -8.7330 2.00000
122 -8.6929 2.00000
123 -8.6698 2.00000
124 -8.5941 2.00000
125 -8.5468 2.00000
126 -8.4854 2.00000
127 -8.4662 2.00000
128 -8.3628 2.00000
129 -8.3329 2.00000
130 -8.2766 2.00000
131 -8.2551 2.00000
132 -8.2046 2.00000
133 -8.1743 2.00000
134 -8.1300 2.00000
135 -8.0970 2.00000
136 -8.0486 2.00000
137 -8.0032 2.00000
138 -7.9683 2.00000
139 -7.9158 2.00000
140 -7.8791 2.00000
141 -7.8582 2.00000
142 -7.8146 2.00000
143 -7.7861 2.00000
144 -7.7322 2.00000
145 -7.6921 2.00000
146 -7.6712 2.00000
147 -7.6321 2.00000
148 -7.5850 2.00000
149 -7.5615 2.00000
150 -7.5223 2.00000
151 -7.4808 2.00000
152 -7.4619 2.00000
153 -7.4294 2.00000
154 -7.4041 2.00000
155 -7.3716 2.00000
156 -7.3475 2.00000
157 -7.3286 2.00000
158 -7.3062 2.00000
159 -7.2825 2.00000
160 -7.2173 2.00000
161 -7.1968 2.00000
162 -7.1728 2.00000
163 -7.1546 2.00000
164 -7.1041 2.00000
165 -7.0762 2.00000
166 -7.0441 2.00000
167 -7.0236 2.00000
168 -6.9941 2.00000
169 -6.9684 2.00000
170 -6.9145 2.00000
171 -6.8805 2.00000
172 -6.8765 2.00000
173 -6.8590 2.00000
174 -6.8576 2.00000
175 -6.8467 2.00000
176 -6.8203 2.00000
177 -6.7592 2.00000
178 -6.7263 2.00000
179 -6.7196 2.00000
180 -6.6859 2.00000
181 -6.6325 2.00000
182 -6.6092 2.00000
183 -6.5782 2.00000
184 -6.5505 2.00000
185 -6.5118 2.00000
186 -6.5040 2.00000
187 -6.4811 2.00000
188 -6.3972 2.00000
189 -6.3799 2.00000
190 -6.3414 2.00000
191 -6.3249 2.00000
192 -6.2949 2.00000
193 -6.2859 2.00000
194 -6.2155 2.00000
195 -6.2035 2.00000
196 -6.1594 2.00000
197 -6.1368 2.00000
198 -6.0842 2.00000
199 -6.0713 2.00000
200 -6.0006 2.00000
201 -5.9811 2.00000
202 -5.9368 2.00000
203 -5.9226 2.00000
204 -5.8916 2.00000
205 -5.8302 2.00000
206 -5.7737 2.00000
207 -5.7115 2.00000
208 -5.6873 2.00000
209 -5.6349 2.00000
210 -5.6251 2.00000
211 -5.6009 2.00000
212 -5.5454 2.00000
213 -5.4837 2.00000
214 -5.4237 2.00000
215 -5.3913 2.00000
216 -5.3358 2.00000
217 -5.2935 2.00000
218 -5.2367 2.00000
219 -5.2194 2.00000
220 -5.1417 2.00000
221 -5.1244 2.00000
222 -5.0991 2.00000
223 -5.0515 2.00000
224 -5.0227 2.00000
225 -5.0010 2.00000
226 -4.9724 2.00000
227 -4.9065 2.00000
228 -4.8585 2.00000
229 -4.7745 2.00000
230 -4.7573 2.00000
231 -4.7229 2.00000
232 -4.6547 2.00000
233 -4.6190 2.00000
234 -4.5823 2.00000
235 -4.5641 2.00000
236 -4.5121 2.00000
237 -4.4700 2.00000
238 -4.4497 2.00000
239 -4.3975 2.00000
240 -4.3714 2.00000
241 -4.3064 2.00000
242 -4.2475 2.00000
243 -4.2217 2.00000
244 -4.1122 2.00000
245 -4.0640 2.00000
246 -4.0488 2.00000
247 -3.9799 2.00000
248 -3.9536 2.00000
249 -3.8852 2.00000
250 -3.8612 2.00000
251 -3.8391 2.00000
252 -3.7214 2.00000
253 -3.6909 2.00000
254 -3.6532 2.00000
255 -3.5651 2.00000
256 -3.5036 2.00000
257 -3.4423 2.00000
258 -3.4159 2.00000
259 -3.3704 2.00000
260 -3.3337 2.00000
261 -3.2607 2.00000
262 -3.2348 2.00000
263 -3.1827 2.00000
264 -3.1009 2.00000
265 -3.0738 2.00000
266 -3.0120 2.00000
267 -2.9801 2.00000
268 -2.9008 2.00000
269 -2.8631 2.00000
270 -2.7845 2.00000
271 -2.7346 2.00002
272 -2.7145 2.00004
273 -2.6736 2.00013
274 -2.6449 2.00028
275 -2.6027 2.00084
276 -2.5939 2.00105
277 -2.5651 2.00206
278 -2.5264 2.00472
279 -2.4917 2.00924
280 -2.4580 2.01646
281 -2.3883 2.04222
282 -2.3405 2.06328
283 -2.3071 2.07087
284 -2.2727 2.06118
285 -2.2518 2.04092
286 -2.2353 2.01457
287 -2.2022 1.92798
288 -2.0930 1.27675
289 -2.0831 1.19575
290 -2.0334 0.77904
291 -1.9876 0.43122
292 -1.8793 -0.02369
293 -1.8373 -0.06643
294 -1.7965 -0.06864
295 -1.7533 -0.05239
296 -1.6275 -0.00917
297 -1.6046 -0.00594
298 -1.5340 -0.00128
299 -1.5159 -0.00082
300 -1.4773 -0.00030
301 -1.4335 -0.00009
302 -1.3325 -0.00000
303 -1.3084 -0.00000
304 -1.2431 -0.00000
305 -1.1237 -0.00000
306 -1.0982 -0.00000
307 -1.0376 -0.00000
308 -0.9673 -0.00000
309 -0.8892 -0.00000
310 -0.8416 -0.00000
311 -0.7447 -0.00000
312 -0.6662 -0.00000
313 -0.6120 -0.00000
314 -0.5579 -0.00000
315 -0.4688 -0.00000
316 -0.3937 -0.00000
317 -0.3533 -0.00000
318 -0.2698 -0.00000
319 -0.2513 -0.00000
320 -0.1924 -0.00000
321 -0.1370 -0.00000
322 -0.1122 -0.00000
323 -0.0678 -0.00000
324 0.0135 -0.00000
325 0.0511 -0.00000
326 0.0630 -0.00000
327 0.1182 -0.00000
328 0.1503 -0.00000
329 0.1746 -0.00000
330 0.2230 -0.00000
331 0.2436 -0.00000
332 0.2796 -0.00000
333 0.3247 -0.00000
334 0.3657 -0.00000
335 0.3781 -0.00000
336 0.4135 -0.00000
337 0.4558 -0.00000
338 0.5115 -0.00000
339 0.5696 -0.00000
340 0.6013 -0.00000
341 0.6365 -0.00000
342 0.6632 -0.00000
343 0.7008 -0.00000
344 0.7116 -0.00000
345 0.7523 -0.00000
346 0.7934 -0.00000
347 0.8288 -0.00000
348 0.8555 -0.00000
349 0.8719 -0.00000
350 0.9190 -0.00000
351 0.9388 -0.00000
352 0.9831 -0.00000
353 1.0178 -0.00000
354 1.0569 -0.00000
355 1.0822 -0.00000
356 1.1188 -0.00000
357 1.1421 -0.00000
358 1.1879 -0.00000
359 1.2266 -0.00000
360 1.2646 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.490 27.199 0.002 0.020 0.002 0.004 0.038 0.004
27.199 37.962 0.003 0.028 0.003 0.006 0.053 0.005
0.002 0.003 4.329 0.000 -0.002 8.076 0.001 -0.003
0.020 0.028 0.000 4.328 0.000 0.001 8.073 0.000
0.002 0.003 -0.002 0.000 4.325 -0.003 0.000 8.068
0.004 0.006 8.076 0.001 -0.003 15.076 0.001 -0.006
0.038 0.053 0.001 8.073 0.000 0.001 15.070 0.001
0.004 0.005 -0.003 0.000 8.068 -0.006 0.001 15.061
total augmentation occupancy for first ion, spin component: 1
6.843 -3.158 -1.005 1.779 0.069 0.379 -0.686 -0.028
-3.158 1.778 0.684 -1.412 -0.034 -0.227 0.480 0.017
-1.005 0.684 2.813 -0.454 -0.426 -0.786 0.145 0.237
1.779 -1.412 -0.454 3.880 -0.196 0.138 -1.129 0.089
0.069 -0.034 -0.426 -0.196 3.288 0.239 0.091 -0.821
0.379 -0.227 -0.786 0.138 0.239 0.242 -0.047 -0.095
-0.686 0.480 0.145 -1.129 0.091 -0.047 0.351 -0.033
-0.028 0.017 0.237 0.089 -0.821 -0.095 -0.033 0.231
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 184987.67511183542.21013************ -43.08891 54.09671 -4.27244
Hartree189213.15938188134.89595************ -116.32387 26.45794 67.96188
E(xc) -2233.31159 -2230.37071 -2230.12159 -1.29764 -0.06262 -0.14602
Local ************************372182.84295 108.55804 -77.61480 -78.69128
n-local 2006.47573 1888.67925 1936.75377 39.86766 0.59611 -2.07478
augment -163.37359 -151.10708 -170.46650 -5.32210 -0.20005 1.12781
Kinetic 7510.15226 7412.83227 7439.31467 21.53479 0.41190 30.07128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.4716717 -8.3251430 10.6118439 3.9279708 3.6851881 13.9764426
in kB 1.9334957 -1.6994496 2.1662443 0.8018347 0.7522743 2.8530752
external PRESSURE = 0.8000968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.158E+01 -.478E+02 0.179E+03 -.175E+01 0.467E+02 -.185E+03 -.505E+00 0.611E+00 0.624E+01 0.118E-02 -.236E-02 0.483E-03
-.149E+02 0.218E+02 0.163E+03 0.147E+02 -.203E+02 -.172E+03 -.125E+00 -.276E+01 0.863E+01 -.662E-03 0.334E-03 0.155E-02
0.980E+00 -.461E+01 0.411E+03 -.859E+00 0.458E+01 -.412E+03 -.615E-01 0.174E-01 0.162E+01 0.193E-03 0.183E-02 -.145E-02
0.281E+01 -.240E+01 0.413E+03 -.290E+01 0.264E+01 -.414E+03 0.968E-01 -.771E-01 0.131E+01 0.553E-04 0.203E-02 -.125E-02
0.545E+00 0.171E+01 0.296E+03 -.184E+00 -.156E+01 -.295E+03 -.612E-01 -.611E+00 -.513E+00 0.115E-03 0.132E-02 -.123E-02
0.613E+01 -.594E+01 0.164E+03 -.687E+01 0.726E+01 -.172E+03 0.551E+00 -.255E+01 0.658E+01 0.684E-03 0.188E-02 0.409E-03
0.127E+01 -.276E+01 0.519E+03 -.128E+01 0.275E+01 -.522E+03 0.209E-01 -.395E-02 0.258E+01 -.979E-04 0.190E-02 -.958E-03
-.136E+01 -.736E+02 0.192E+03 0.138E+01 0.714E+02 -.198E+03 0.265E+00 0.309E+01 0.550E+01 -.454E-03 -.108E-02 -.310E-02
-.721E+01 -.154E+01 0.427E+03 0.714E+01 0.143E+01 -.429E+03 0.133E+00 0.205E+00 0.156E+01 0.790E-04 -.128E-02 -.151E-02
0.228E+01 -.472E+01 0.417E+03 -.211E+01 0.452E+01 -.418E+03 -.164E+00 0.267E+00 0.110E+01 -.251E-04 -.222E-03 -.149E-02
-.465E+01 -.106E+02 0.291E+03 0.363E+01 0.100E+02 -.291E+03 0.102E+01 0.326E+00 0.354E-01 0.786E-04 0.122E-02 -.178E-02
0.821E+01 -.671E+01 0.171E+03 -.799E+01 0.579E+01 -.178E+03 -.500E+00 0.919E+00 0.620E+01 -.497E-03 -.120E-02 -.360E-02
-.189E+01 -.242E+01 0.525E+03 0.219E+01 0.216E+01 -.527E+03 -.220E+00 0.119E+00 0.232E+01 -.480E-04 -.787E-03 -.128E-02
-.501E+02 0.245E+02 0.225E+03 0.499E+02 -.253E+02 -.233E+03 -.293E+00 0.665E+00 0.830E+01 0.103E-02 -.285E-02 -.628E-02
-.237E+01 0.657E+01 0.428E+03 0.228E+01 -.650E+01 -.429E+03 -.989E-01 -.355E+00 0.719E+00 -.311E-03 -.191E-02 -.159E-02
-.608E+01 0.356E+01 0.416E+03 0.629E+01 -.369E+01 -.417E+03 -.236E+00 0.417E-01 0.135E+01 -.214E-03 -.197E-02 -.155E-02
-.192E+02 0.594E+01 0.301E+03 0.188E+02 -.606E+01 -.301E+03 0.459E+00 0.244E+00 0.114E+00 0.593E-04 -.183E-02 -.246E-02
-.454E+02 -.495E+01 0.200E+03 0.449E+02 0.251E+01 -.205E+03 -.523E-01 0.299E+01 0.407E+01 -.398E-03 -.601E-03 -.447E-02
-.360E+01 0.349E+01 0.527E+03 0.348E+01 -.383E+01 -.529E+03 0.606E-01 0.348E+00 0.241E+01 -.185E-03 -.183E-02 -.466E-03
-.543E+00 0.625E+02 0.186E+03 0.977E+00 -.606E+02 -.195E+03 -.500E+00 -.242E+00 0.997E+01 -.122E-02 -.324E-05 0.698E-04
0.136E+01 0.250E+01 0.414E+03 -.143E+01 -.248E+01 -.415E+03 -.139E+00 -.281E+00 0.139E+01 0.117E-03 0.113E-02 -.182E-02
-.286E+01 0.747E+01 0.413E+03 0.284E+01 -.701E+01 -.414E+03 0.183E+00 -.327E+00 0.956E+00 -.101E-03 0.666E-03 -.208E-02
-.686E+01 0.188E+02 0.312E+03 0.664E+01 -.188E+02 -.310E+03 0.469E+00 -.311E+00 -.220E+01 -.438E-03 -.644E-03 -.239E-02
-.298E+00 0.367E+01 0.520E+03 0.278E+00 -.323E+01 -.523E+03 0.494E-01 -.497E+00 0.260E+01 0.984E-04 0.837E-03 -.362E-03
-.424E+01 -.459E+01 0.413E+03 0.434E+01 0.423E+01 -.414E+03 -.652E-02 0.376E+00 0.144E+01 0.512E-04 0.197E-02 -.178E-02
-.636E+01 -.652E+01 0.289E+03 0.582E+01 0.629E+01 -.289E+03 0.327E+00 0.819E+00 0.819E+00 -.230E-03 0.738E-03 -.209E-02
0.262E+01 -.477E+00 0.406E+03 -.248E+01 0.334E+00 -.407E+03 -.188E+00 0.100E+00 0.960E+00 -.400E-04 0.147E-02 -.211E-02
-.999E+01 -.254E+02 0.176E+03 0.105E+02 0.236E+02 -.182E+03 -.184E+01 0.223E+01 0.495E+01 0.513E-03 0.195E-02 -.134E-02
-.107E+01 -.181E+01 0.517E+03 0.132E+01 0.138E+01 -.519E+03 -.227E+00 0.387E+00 0.233E+01 -.916E-04 0.184E-02 -.849E-03
0.311E+02 -.240E+02 0.165E+03 -.288E+02 0.238E+02 -.174E+03 -.197E+01 0.788E+00 0.100E+02 -.183E-02 0.315E-02 -.184E-02
-.174E+00 -.262E+01 0.521E+03 0.176E+00 0.263E+01 -.523E+03 -.361E-01 -.110E-01 0.280E+01 0.641E-04 0.207E-02 -.663E-03
0.382E+01 -.967E+01 0.426E+03 -.380E+01 0.947E+01 -.427E+03 -.437E-01 0.760E-01 0.141E+01 -.114E-03 0.651E-03 -.114E-02
0.953E+01 -.143E+02 0.296E+03 -.924E+01 0.144E+02 -.297E+03 -.410E+00 0.464E-01 0.898E+00 -.675E-04 0.173E-02 -.903E-03
-.466E+01 -.109E+02 0.417E+03 0.471E+01 0.106E+02 -.418E+03 -.154E+00 0.236E+00 0.767E+00 0.648E-04 0.125E-02 -.145E-02
-.113E+02 -.888E+01 0.299E+03 0.103E+02 0.851E+01 -.298E+03 0.101E+01 0.396E+00 -.822E+00 -.304E-03 0.206E-02 -.185E-02
-.833E+01 -.279E+02 0.209E+03 0.810E+01 0.263E+02 -.214E+03 -.693E-01 0.798E+00 0.498E+01 -.195E-02 0.308E-02 -.350E-02
-.481E+00 -.666E+01 0.526E+03 0.623E+00 0.620E+01 -.529E+03 -.108E+00 0.466E+00 0.250E+01 0.186E-03 0.904E-03 -.113E-02
0.509E+01 0.208E+02 0.212E+03 -.714E+01 -.191E+02 -.218E+03 0.168E+01 -.139E+01 0.685E+01 0.752E-03 0.178E-02 -.158E-02
0.307E+01 -.413E+01 0.525E+03 -.304E+01 0.402E+01 -.528E+03 -.772E-01 0.162E+00 0.260E+01 -.155E-03 0.206E-03 -.120E-02
0.499E+01 0.439E+01 0.417E+03 -.514E+01 -.428E+01 -.419E+03 0.245E-01 -.226E+00 0.141E+01 -.192E-03 -.216E-02 -.158E-02
0.154E+02 0.389E+01 0.306E+03 -.137E+02 -.300E+01 -.305E+03 -.175E+01 -.620E+00 -.751E+00 -.285E-03 -.125E-02 -.229E-02
0.411E+01 0.192E+01 0.432E+03 -.405E+01 -.143E+01 -.433E+03 0.133E-01 -.392E+00 0.102E+01 0.238E-03 -.202E-02 -.161E-02
0.426E+01 -.306E+01 0.326E+03 -.430E+01 0.298E+01 -.325E+03 0.357E+00 -.540E+00 -.185E+01 -.274E-03 -.725E-04 -.156E-02
0.172E+02 0.254E+01 0.198E+03 -.186E+02 0.343E+00 -.204E+03 0.102E+01 -.515E+01 0.228E+01 0.104E-02 -.383E-02 -.573E-02
0.361E+01 0.181E+01 0.528E+03 -.355E+01 -.184E+01 -.530E+03 -.315E-01 -.275E-01 0.238E+01 0.123E-03 -.199E-02 -.939E-03
0.113E+02 0.802E+01 0.204E+03 -.109E+02 -.555E+01 -.209E+03 -.543E+00 -.410E+01 0.517E+01 0.406E-04 -.259E-02 -.949E-03
-.566E-01 0.244E+01 0.522E+03 0.105E+00 -.249E+01 -.525E+03 -.910E-01 0.165E+00 0.274E+01 -.215E-03 -.189E-02 -.742E-03
-.135E+01 0.598E+01 0.411E+03 0.143E+01 -.620E+01 -.413E+03 -.520E-01 0.291E+00 0.158E+01 -.427E-03 -.482E-03 -.202E-02
-.301E+01 0.347E+01 0.294E+03 0.352E+01 -.326E+01 -.294E+03 -.656E+00 0.360E+00 0.259E+00 -.101E-03 -.132E-02 -.236E-02
0.687E+01 0.704E+01 0.417E+03 -.696E+01 -.694E+01 -.418E+03 0.408E-01 -.913E-01 0.129E+01 0.588E-03 -.936E-03 -.161E-02
0.857E+01 0.428E+01 0.297E+03 -.892E+01 -.449E+01 -.297E+03 0.447E+00 -.560E-01 -.286E+00 0.261E-03 -.218E-02 -.237E-02
-.699E+01 -.600E+01 0.166E+03 0.625E+01 0.600E+01 -.174E+03 0.555E+00 0.324E+00 0.603E+01 0.159E-03 -.154E-03 0.325E-02
0.134E+01 0.399E+01 0.520E+03 -.135E+01 -.411E+01 -.522E+03 0.500E-01 0.126E-01 0.265E+01 -.290E-04 -.758E-03 -.426E-03
0.109E+02 0.352E+02 0.167E+03 -.889E+01 -.341E+02 -.174E+03 -.117E+01 -.138E+01 0.597E+01 0.960E-03 0.105E-02 -.661E-03
-.199E+01 0.412E+01 0.519E+03 0.205E+01 -.412E+01 -.522E+03 -.127E+00 0.495E-01 0.269E+01 -.137E-03 -.196E-03 -.501E-03
-.183E+01 0.879E+01 0.286E+03 0.109E+01 -.914E+01 -.285E+03 0.736E+00 0.130E+00 -.497E+00 0.234E-04 0.572E-03 -.193E-02
0.174E+01 0.124E+01 0.519E+03 -.191E+01 -.934E+00 -.521E+03 0.140E+00 -.266E+00 0.240E+01 -.508E-04 0.104E-02 -.659E-03
0.119E+02 -.523E+01 0.292E+03 -.104E+02 0.609E+01 -.292E+03 -.142E+01 -.289E+00 -.191E+00 0.510E-03 0.168E-02 -.108E-02
-.141E+01 -.540E+01 0.520E+03 0.132E+01 0.532E+01 -.523E+03 -.499E-02 0.136E+00 0.259E+01 -.431E-04 0.157E-02 -.122E-02
-.526E+01 -.230E+02 0.314E+03 0.540E+01 0.231E+02 -.314E+03 -.694E+00 0.870E+00 -.727E+00 0.982E-04 0.310E-03 -.209E-02
-.190E+01 -.624E+00 0.531E+03 0.189E+01 0.906E+00 -.534E+03 -.433E-01 -.236E+00 0.290E+01 0.233E-03 -.148E-02 -.119E-02
0.835E+01 0.131E+02 0.326E+03 -.639E+01 -.128E+02 -.326E+03 -.177E+01 -.471E+00 0.327E-01 0.115E-04 -.285E-02 -.326E-02
0.220E+01 0.539E+01 0.527E+03 -.220E+01 -.480E+01 -.529E+03 -.755E-02 -.514E+00 0.214E+01 0.327E-03 -.142E-02 -.279E-03
0.139E+02 0.115E+02 0.295E+03 -.123E+02 -.109E+02 -.295E+03 -.150E+01 -.800E+00 0.604E-01 0.501E-03 0.105E-03 -.121E-02
-.215E+02 0.484E+02 -.392E+03 0.213E+02 -.686E+02 0.403E+03 0.265E+00 0.201E+02 -.117E+02 0.487E-02 0.299E-02 -.427E-03
0.477E+02 -.333E+02 -.494E+03 -.701E+02 0.424E+02 0.486E+03 0.230E+02 -.843E+01 0.979E+01 0.504E-02 0.572E-03 0.954E-02
-.520E+02 0.356E+02 -.331E+03 0.603E+02 -.422E+02 0.341E+03 -.824E+01 0.685E+01 -.985E+01 0.165E-02 -.106E-02 -.541E-02
0.547E+02 0.675E+02 -.183E+03 -.639E+02 -.694E+02 0.176E+03 0.918E+01 0.160E+01 0.584E+01 0.241E-02 0.146E-02 -.971E-02
-.357E+01 0.102E+02 -.428E+03 0.998E+01 -.513E+01 0.442E+03 -.619E+01 -.507E+01 -.138E+02 -.407E-02 0.196E-02 0.592E-02
-.363E+02 0.700E+02 -.479E+03 0.416E+02 -.883E+02 0.470E+03 -.533E+01 0.179E+02 0.919E+01 -.134E-02 0.408E-02 0.110E-01
0.239E+02 -.423E+01 -.373E+03 -.337E+02 0.435E+01 0.383E+03 0.979E+01 0.475E+00 -.111E+02 0.666E-03 -.819E-03 -.334E-02
-.473E+02 -.654E+02 -.272E+03 0.661E+02 0.812E+02 0.278E+03 -.189E+02 -.157E+02 -.579E+01 -.958E-03 -.372E-03 -.339E-02
-.237E+02 0.744E+02 -.672E+02 0.227E+02 -.986E+02 0.625E+02 0.127E+01 0.233E+02 0.559E+01 0.380E-02 0.441E-02 -.848E-02
-.710E+01 -.795E+02 -.364E+03 -.104E+01 0.873E+02 0.370E+03 0.831E+01 -.861E+01 -.646E+01 0.415E-02 0.286E-02 -.142E-02
-.273E+02 -.592E+02 -.405E+03 0.409E+02 0.692E+02 0.391E+03 -.131E+02 -.104E+02 0.154E+02 -.105E-02 0.181E-02 0.100E-01
0.714E+00 0.161E+02 -.200E+03 0.156E+01 -.196E+02 0.197E+03 -.196E+01 0.392E+01 0.233E+01 0.828E-03 0.864E-03 -.233E-02
0.296E+02 -.445E+02 -.178E+03 -.350E+02 0.486E+02 0.177E+03 0.565E+01 -.380E+01 0.646E+00 -.223E-02 0.712E-02 -.383E-02
-.212E+02 -.466E+02 -.308E+03 0.245E+02 0.501E+02 0.311E+03 -.343E+01 -.381E+01 -.306E+01 0.504E-02 0.342E-02 0.579E-03
-.483E+02 -.957E+02 -.469E+03 0.625E+02 0.108E+03 0.462E+03 -.138E+02 -.118E+02 0.783E+01 0.356E-03 -.109E-02 0.100E-01
-.222E+02 0.558E+02 -.116E+03 0.241E+02 -.767E+02 0.114E+03 -.224E+01 0.209E+02 0.212E+01 0.706E-03 -.630E-02 -.437E-02
0.440E+02 0.163E+01 -.486E+03 -.565E+02 0.839E+01 0.479E+03 0.123E+02 -.915E+01 0.741E+01 -.406E-02 -.149E-02 0.461E-02
-.234E+02 -.548E+02 -.265E+03 0.380E+02 0.614E+02 0.255E+03 -.148E+02 -.638E+01 0.941E+01 -.179E-02 0.423E-03 -.646E-02
-.617E+02 0.819E+02 -.325E+03 0.707E+02 -.964E+02 0.320E+03 -.888E+01 0.149E+02 0.568E+01 -.214E-02 -.234E-02 -.160E-02
0.443E+02 0.819E+00 -.137E+03 -.633E+02 0.756E+01 0.130E+03 0.195E+02 -.857E+01 0.687E+01 -.349E-02 -.105E-02 -.880E-02
-.531E+02 0.559E+02 -.232E+03 0.650E+02 -.692E+02 0.236E+03 -.120E+02 0.132E+02 -.310E+01 -.377E-02 -.942E-03 -.733E-02
0.686E+02 0.644E+02 -.815E+02 -.752E+02 -.712E+02 0.783E+02 0.631E+01 0.689E+01 0.416E+01 0.495E-02 -.126E-03 -.391E-02
-.268E+02 -.246E+02 -.129E+03 0.263E+02 0.106E+02 0.131E+03 0.995E+00 0.144E+02 -.145E+01 0.495E-02 0.262E-02 -.333E-02
-.153E+03 -.283E+02 -.286E+03 0.173E+03 0.396E+02 0.286E+03 -.204E+02 -.114E+02 -.903E+00 0.905E-02 -.829E-02 0.708E-03
-.745E+01 0.653E+02 -.439E+03 0.418E+01 -.827E+02 0.426E+03 0.318E+01 0.173E+02 0.142E+02 0.116E-02 -.911E-02 0.820E-02
0.850E+02 0.636E+01 -.383E+03 -.104E+03 0.485E+00 0.402E+03 0.190E+02 -.666E+01 -.191E+02 0.750E-02 -.318E-02 -.449E-02
0.530E+02 0.932E+02 -.217E+03 -.547E+02 -.112E+03 0.216E+03 0.226E+01 0.197E+02 0.889E+00 -.123E-02 -.124E-02 -.221E-02
0.664E+02 -.932E+02 -.111E+03 -.798E+02 0.105E+03 0.111E+03 0.133E+02 -.122E+02 -.619E+00 -.201E-02 0.853E-02 -.784E-02
-.172E+02 -.215E+02 -.291E+03 0.272E+02 0.333E+02 0.282E+03 -.986E+01 -.119E+02 0.906E+01 0.785E-03 0.671E-02 0.131E-02
0.231E+02 0.228E+02 -.445E+03 -.252E+02 -.377E+02 0.457E+03 0.201E+01 0.144E+02 -.121E+02 0.695E-02 0.660E-02 0.283E-02
0.315E+02 -.221E+02 -.385E+03 -.482E+02 0.292E+02 0.372E+03 0.165E+02 -.686E+01 0.138E+02 0.107E-02 0.281E-02 0.178E-02
0.112E+02 -.508E+02 -.399E+03 0.137E-01 0.576E+02 0.394E+03 -.111E+02 -.693E+01 0.488E+01 -.608E-02 0.485E-03 0.235E-02
-.303E+01 -.191E+02 -.141E+03 0.268E+01 0.284E+02 0.137E+03 -.153E+00 -.951E+01 0.298E+01 -.485E-02 0.584E-02 -.721E-02
0.668E+02 0.512E+02 -.367E+03 -.810E+02 -.436E+02 0.361E+03 0.144E+02 -.743E+01 0.612E+01 -.758E-02 -.220E-02 0.254E-02
0.731E+01 -.471E+02 -.386E+03 -.169E+01 0.599E+02 0.394E+03 -.602E+01 -.128E+02 -.807E+01 -.756E-03 0.563E-03 -.413E-03
-.463E+01 -.254E+02 -.190E+02 0.122E+02 0.360E+02 0.161E+02 -.845E+01 -.101E+02 0.264E+01 -.316E-02 -.373E-02 -.136E-01
-.587E+02 0.184E+03 -.650E+03 0.620E+02 -.215E+03 0.638E+03 -.277E+01 0.297E+02 0.119E+02 -.589E-02 0.520E-02 0.108E-01
0.188E+02 0.359E+01 -.326E+03 -.190E+02 -.228E+01 0.325E+03 -.726E+00 -.516E+00 0.107E+01 0.332E-02 -.184E-02 -.787E-03
-.265E+02 -.144E+02 -.370E+03 0.241E+02 0.979E+01 0.365E+03 0.280E+01 0.504E+01 0.577E+01 -.139E-03 -.181E-02 0.132E-02
0.122E+02 -.112E+02 -.381E+03 -.865E+01 0.823E+01 0.377E+03 -.380E+01 0.345E+01 0.413E+01 -.130E-02 -.541E-03 0.371E-02
-.178E+02 0.204E+02 -.358E+03 0.178E+02 -.174E+02 0.355E+03 0.345E+00 -.334E+01 0.374E+01 0.272E-02 0.125E-02 0.412E-03
0.194E+02 -.349E+02 -.374E+03 -.141E+02 0.335E+02 0.369E+03 -.579E+01 0.193E+01 0.489E+01 -.562E-03 -.420E-04 0.804E-03
0.626E+01 -.676E+01 -.400E+03 -.808E+01 0.821E+01 0.399E+03 0.215E+01 -.134E+01 0.113E+01 0.360E-03 0.123E-02 -.242E-03
0.687E+01 0.262E+02 -.295E+03 -.396E+01 -.221E+02 0.291E+03 -.246E+01 -.519E+01 0.378E+01 -.217E-02 -.322E-04 -.249E-02
-.122E+02 -.124E+02 -.411E+03 0.112E+02 0.105E+02 0.408E+03 0.133E+01 0.181E+01 0.250E+01 0.445E-03 -.102E-02 0.125E-03
-.186E+00 0.130E+02 -.363E+03 -.383E+00 -.143E+02 0.363E+03 0.271E+00 0.153E+01 0.681E-01 -.192E-02 -.105E-02 0.634E-03
0.622E+01 0.401E+02 -.324E+03 0.170E+01 -.411E+02 0.315E+03 -.843E+01 0.102E+01 0.869E+01 0.155E-02 -.226E-02 0.133E-02
-.274E+02 -.834E+02 -.279E+03 0.299E+02 0.785E+02 0.280E+03 -.198E+01 0.483E+01 -.993E+00 0.104E-02 0.220E-02 0.159E-02
-.402E+02 0.171E+02 -.312E+03 0.386E+02 -.138E+02 0.312E+03 0.175E+01 -.369E+01 -.405E+00 0.190E-02 0.570E-03 0.269E-02
-.251E+02 0.113E+02 -.327E+03 0.203E+02 -.178E+02 0.323E+03 0.561E+01 0.649E+01 0.357E+01 0.262E-03 -.505E-02 0.797E-03
0.376E+02 0.158E+02 -.200E+03 -.364E+02 -.136E+02 0.207E+03 -.138E+01 -.193E+01 -.826E+01 -.880E-03 0.753E-03 0.505E-03
0.391E+02 -.365E+02 -.407E+03 -.382E+02 0.373E+02 0.407E+03 -.120E+01 -.924E+00 0.501E+00 0.332E-03 0.144E-02 0.129E-02
0.158E+02 -.445E+01 -.294E+03 -.164E+02 0.527E+01 0.292E+03 0.477E+00 -.873E+00 0.160E+01 -.125E-02 0.629E-03 0.937E-04
-.574E+01 -.951E+01 -.372E+03 0.679E+01 0.128E+02 0.364E+03 -.410E+00 -.288E+01 0.842E+01 -.106E-02 0.122E-02 0.646E-03
-.224E+02 -.898E-01 -.404E+03 0.209E+02 -.304E+01 0.402E+03 0.223E+01 0.340E+01 0.187E+01 -.900E-03 0.271E-03 -.914E-03
0.749E+01 0.272E+02 -.305E+03 -.867E+01 -.239E+02 0.304E+03 0.186E+01 -.376E+01 0.134E+01 -.145E-02 0.221E-02 0.144E-02
0.242E+01 -.719E+00 -.428E+03 -.400E+01 0.361E+01 0.425E+03 0.168E+01 -.342E+01 0.376E+01 -.207E-02 -.192E-02 0.690E-03
-.218E+02 0.305E+01 -.373E+03 0.207E+02 -.522E+01 0.370E+03 0.104E+01 0.188E+01 0.369E+01 0.954E-03 0.283E-02 0.142E-02
0.249E+02 0.731E+01 -.421E+03 -.219E+02 -.948E+01 0.416E+03 -.336E+01 0.260E+01 0.397E+01 0.915E-03 -.243E-02 0.810E-04
-.189E+01 0.147E+02 -.373E+03 0.346E+01 -.103E+02 0.368E+03 -.162E+01 -.443E+01 0.434E+01 -.333E-04 -.695E-03 0.304E-02
0.627E+01 -.153E+02 -.333E+03 -.921E+01 0.172E+02 0.332E+03 0.246E+01 -.179E+01 0.704E+00 0.192E-02 0.397E-02 0.148E-02
-.471E+01 -.349E+00 -.261E+03 0.472E+01 0.347E+00 0.261E+03 -.215E-02 0.586E-02 -.124E+00 0.611E-03 -.856E-03 -.119E-02
0.130E+03 -.182E+02 -.568E+03 -.129E+03 0.178E+02 0.567E+03 -.182E+00 0.947E+00 0.781E+00 0.172E-02 -.797E-03 0.358E-02
0.209E+02 -.738E+02 -.553E+03 -.241E+02 0.771E+02 0.557E+03 0.300E+00 -.210E+01 -.536E+01 0.213E-03 0.553E-02 0.129E-01
-.973E+02 0.132E+02 -.637E+03 0.100E+03 -.131E+02 0.639E+03 0.263E+01 0.987E+00 0.113E+01 0.256E-02 -.179E-02 0.358E-02
0.435E+02 -.299E+02 -.666E+02 -.481E+02 0.329E+02 0.668E+02 0.459E+01 -.300E+01 -.131E+00 0.408E-03 -.346E-03 -.156E-03
0.986E+01 0.504E+02 -.769E+02 -.110E+02 -.555E+02 0.785E+02 0.111E+01 0.510E+01 -.168E+01 0.130E-03 -.382E-04 -.379E-03
-.213E+02 0.124E+01 -.300E+02 0.233E+02 -.137E+01 0.249E+02 -.197E+01 0.138E+00 0.510E+01 0.102E-03 -.247E-03 -.172E-03
0.493E+02 0.509E+02 -.149E+03 -.520E+02 -.560E+02 0.150E+03 0.291E+01 0.466E+01 -.105E+01 0.143E-03 -.747E-03 0.871E-03
0.531E+02 -.381E+02 -.114E+03 -.563E+02 0.411E+02 0.111E+03 0.348E+01 -.297E+01 0.285E+01 0.375E-04 0.114E-03 0.494E-03
0.202E+02 -.384E+02 -.182E+03 -.199E+02 0.412E+02 0.187E+03 -.235E+00 -.290E+01 -.470E+01 0.480E-03 -.242E-03 0.660E-03
-.104E+02 -.768E+02 -.117E+03 0.111E+02 0.820E+02 0.116E+03 -.549E+00 -.477E+01 0.157E+01 0.541E-03 0.501E-03 0.145E-02
0.274E+02 0.125E+02 -.118E+03 -.272E+02 -.130E+02 0.121E+03 -.404E+00 0.626E+00 -.264E+01 -.621E-03 -.157E-03 0.423E-03
-.369E+02 -.221E+02 -.880E+02 0.406E+02 0.244E+02 0.913E+02 -.373E+01 -.224E+01 -.334E+01 -.453E-04 -.200E-03 -.371E-03
-.284E+02 -.476E+02 -.164E+03 0.290E+02 0.499E+02 0.166E+03 -.143E+01 -.358E+01 -.242E+01 0.123E-02 0.886E-04 0.107E-02
0.121E+02 0.488E+02 -.177E+03 -.153E+02 -.538E+02 0.182E+03 0.243E+01 0.413E+01 -.391E+01 0.605E-03 -.858E-03 0.122E-02
-.664E+02 0.251E+02 -.134E+03 0.694E+02 -.265E+02 0.133E+03 -.419E+01 0.181E+01 0.108E+01 0.115E-02 -.277E-03 0.138E-02
-----------------------------------------------------------------------------------------------
0.111E+02 -.292E+02 -.255E+03 0.568E-12 -.210E-12 -.671E-11 -.113E+02 0.292E+02 0.255E+03 0.199E-01 0.257E-01 -.797E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.674546 -0.469525 -0.222709
-2.39143 18.28492 10.79530 -0.300417 -1.185658 0.002796
8.90215 15.88120 8.06106 0.061154 -0.006977 0.054480
0.13751 17.08306 8.06106 0.007952 0.165233 0.002740
-0.53805 18.88584 9.42818 0.300730 -0.467896 -0.026400
-1.04031 14.67935 10.79530 -0.188915 -1.224283 -1.381899
-1.71587 16.48213 6.69394 0.019213 -0.011911 -0.102263
7.72433 13.47749 10.79530 0.281733 0.830444 -0.444471
6.54652 11.07378 8.06106 0.059758 0.095056 0.077232
10.25328 12.27563 8.06106 0.005722 0.065736 -0.112611
9.57771 14.07842 9.42818 0.013320 -0.251815 0.405249
9.07546 9.87192 10.79530 -0.278675 -0.011633 -0.612326
8.39990 11.67470 6.69394 0.081662 -0.141767 -0.036931
5.36870 8.67006 10.79530 -0.483737 -0.087660 -0.053111
4.19088 6.26635 8.06106 -0.184830 -0.279845 -0.158551
7.89764 7.46821 8.06106 -0.023385 -0.087016 0.041622
7.22208 9.27099 9.42818 0.075870 0.121975 0.376402
6.71982 5.06449 10.79530 -0.526861 0.552278 -1.130152
6.04426 6.86728 6.69394 -0.053634 0.000631 0.009280
3.01306 3.86264 10.79530 -0.066006 1.655689 1.417524
1.83524 1.45892 8.06106 -0.205765 -0.258740 0.054924
5.54200 2.66078 8.06106 0.158880 0.123467 -0.012827
4.86644 4.46357 9.42818 0.253601 -0.295944 -0.457666
3.68862 2.05985 6.69394 0.030840 -0.056666 -0.028656
3.84427 18.28492 8.06106 0.093476 0.016565 0.017495
6.21756 0.85800 9.42818 -0.212539 0.583969 0.335442
10.59988 0.25707 8.06106 -0.051211 -0.040907 -0.158306
6.37321 17.08306 10.79530 -1.378587 0.481423 -0.898636
5.69765 18.88584 6.69394 0.029545 -0.043580 -0.027852
2.66645 15.88120 10.79530 0.367743 0.605715 0.477721
1.99089 17.68399 6.69394 -0.032439 0.002068 -0.154562
1.48863 13.47749 8.06106 -0.017157 -0.118345 0.040052
0.81307 15.28027 9.42818 -0.116015 0.133091 0.333937
5.19539 14.67935 8.06106 -0.098450 -0.069905 -0.081247
4.51983 16.48213 9.42818 0.059256 0.030496 -0.091393
4.01758 12.27563 10.79530 -0.304387 -0.798734 -0.434079
3.34201 14.07842 6.69394 0.035069 0.005472 -0.090614
0.31082 11.07378 10.79530 -0.372871 0.308524 0.856530
-0.36475 12.87656 6.69394 -0.047294 0.048002 -0.099510
-0.86700 8.67006 8.06106 -0.132557 -0.111944 0.019445
-1.54256 10.47285 9.42818 -0.043509 0.262520 0.013039
2.83976 9.87192 8.06106 0.079275 0.096887 0.043146
2.16420 11.67470 9.42818 0.325111 -0.617269 -0.447142
1.66194 7.46821 10.79530 -0.407245 -2.270302 -3.511559
0.98638 9.27099 6.69394 0.028066 -0.058141 -0.022534
10.42658 6.26635 10.79530 -0.181641 -1.636024 0.145836
9.75102 8.06914 6.69394 -0.042009 0.109872 -0.143049
9.24876 3.86264 8.06106 0.021894 0.070907 0.032543
8.57320 5.66542 9.42818 -0.143169 0.571350 0.480438
0.48412 5.06449 8.06106 -0.053182 0.010722 -0.043730
-0.19144 6.86728 9.42818 0.101603 -0.272808 0.378131
11.77770 2.66078 10.79530 -0.182603 0.329605 -1.377743
11.10214 4.46357 6.69394 0.044487 -0.108470 -0.117812
8.07094 1.45892 10.79530 0.868499 -0.284899 -0.782053
7.39538 3.26171 6.69394 -0.067474 0.048221 -0.138579
9.92432 2.05985 9.42818 -0.007615 -0.223130 0.277867
-0.01814 0.85800 6.69394 -0.033952 0.039618 -0.106101
8.22659 17.68399 9.42818 0.006373 0.572190 0.106065
7.04877 15.28027 6.69394 -0.090019 0.054140 -0.068686
5.87095 12.87656 9.42818 -0.557523 1.044347 -0.149027
4.69314 10.47285 6.69394 -0.055566 0.044593 -0.167509
3.51532 8.06914 9.42818 0.191690 -0.156787 -0.515522
2.33750 5.66542 6.69394 -0.000316 0.081226 -0.010814
1.15968 3.26171 9.42818 0.126113 -0.116981 0.245347
6.51422 16.47335 12.37173 0.101926 -0.165414 -0.130377
7.56475 18.98886 12.75645 0.574142 0.725594 1.054713
8.71198 2.04590 12.23112 0.140442 0.247678 0.321468
10.06694 4.80514 11.97669 0.003420 -0.239088 -0.730346
11.44941 2.43174 12.45693 0.217487 -0.033947 -0.237271
8.11795 6.81809 12.84590 -0.004636 -0.337392 0.848122
9.25446 9.37875 12.43451 -0.005208 0.597575 -0.358983
10.76118 7.16076 12.18017 -0.083290 0.068223 -0.183697
7.51802 12.02700 11.61810 0.213273 -0.904731 0.841479
8.31216 14.26295 12.30711 0.180538 -0.770375 -0.354591
10.02997 11.98400 12.55225 0.438328 -0.441057 0.779180
9.38123 17.02236 11.90766 0.311101 0.441084 -0.380768
3.11795 13.25245 11.86181 0.213899 0.313294 -0.026414
3.74838 15.79747 12.14732 -0.153990 -0.298633 -0.166935
5.58390 13.58731 12.65668 0.336664 0.378863 0.455349
2.04248 18.14759 11.66718 -0.269479 0.071033 -0.120284
6.34081 1.37374 12.67946 -0.273664 0.870090 0.703564
4.87793 18.30371 12.12985 -0.161938 0.203825 -0.001757
4.21652 3.68595 12.23808 0.155244 0.311424 0.220546
5.70916 6.11621 11.84878 0.477911 -0.191755 -0.020041
6.96937 3.95824 12.00763 -0.079252 -0.080374 0.359658
3.98815 8.81544 11.85901 -0.224707 0.129219 0.900222
4.71612 11.12755 11.83949 0.569141 0.407177 0.289053
6.31277 8.81332 12.37071 -0.453608 -0.099196 -0.807293
-0.01038 5.14025 12.66062 -0.077147 -0.122558 0.866861
1.30326 7.63241 12.40533 0.417659 0.178555 0.327542
-0.53005 10.10217 12.00797 0.605128 0.488090 0.128332
0.22575 12.58155 11.68445 -0.120277 0.061014 -0.412604
1.80161 10.66305 12.26726 0.207294 -0.199716 -0.159536
-1.37330 14.86298 12.48348 -0.077539 -0.410537 -0.169521
-0.52715 17.42686 12.43498 -0.186505 0.326116 0.215495
1.33362 15.14333 12.39052 0.022709 -0.132894 0.212238
0.67452 0.46958 11.74361 -0.498605 -0.122253 -0.574645
1.93862 3.04139 12.34400 0.142171 0.198976 -0.135173
3.57384 0.75458 12.31460 -0.399534 -0.070050 -0.121522
2.55909 5.48170 11.47949 -0.872274 0.540502 -0.221900
4.66508 8.52160 14.46888 0.456100 -0.878176 -0.527751
9.91044 3.24208 12.91623 -0.956007 0.789509 -0.180784
9.46632 7.76437 13.23416 0.486651 0.390755 0.464040
8.54476 12.55171 13.14117 -0.294860 0.442544 0.070290
7.93661 17.35767 13.04842 0.374293 -0.321107 0.633335
4.09781 14.26418 13.07195 -0.434598 0.514790 0.291082
4.83097 16.84197 13.23501 0.338433 0.104574 -0.191978
3.33684 18.93457 12.68960 0.452582 -1.086174 0.160794
7.30854 2.67605 13.34765 0.355900 -0.095469 -0.333440
5.54935 4.59432 13.06486 -0.298674 0.249096 0.117119
6.49592 7.19346 13.05764 -0.513648 -0.046358 0.090809
4.95573 9.73055 13.21109 0.550666 -0.115203 -0.376673
6.07519 11.96795 12.88547 0.183998 -0.465809 -0.120912
1.44788 5.89721 12.93312 0.844734 -0.006748 -0.313556
2.40456 9.07744 12.63796 -0.205960 0.240768 -0.682749
0.53533 11.19844 13.43328 -0.347808 -0.115569 0.414342
1.51040 13.39480 12.64920 -0.191872 -0.054173 -0.073804
-0.06119 15.90597 13.07016 0.642262 0.411025 0.540351
0.71627 18.36117 13.24614 0.643514 0.277026 0.105877
1.89862 1.36466 12.74838 0.683398 -0.460545 0.363950
2.93706 4.09786 13.46100 0.088558 -0.528715 0.267725
11.93974 0.81983 13.11355 -0.009187 -0.293805 0.595243
10.98368 5.60352 13.40781 -0.385709 0.432855 -0.129482
10.61028 10.44986 13.17059 -0.051796 0.012790 -0.276815
9.46826 15.48631 12.92829 -0.475781 0.114778 0.180019
6.60223 9.21631 22.52994 0.015066 0.002613 0.017923
2.75368 9.43628 16.05734 0.239612 0.538119 0.018001
4.26908 9.33775 15.56038 -2.935738 1.176637 -1.335278
5.04005 9.03753 16.70017 5.426290 1.107180 2.763487
5.68365 9.81686 22.55377 0.021971 -0.013406 -0.001108
6.38001 8.19467 22.86485 0.008310 0.029325 -0.010589
6.99674 9.18877 21.50574 -0.005575 0.000678 0.021029
2.20793 8.51196 16.26060 0.276115 -0.423768 0.003537
2.06385 10.04805 15.45559 0.268647 -0.001877 -0.153796
2.82548 10.00067 16.99507 0.108870 -0.090388 0.377728
4.41913 10.37276 15.14300 0.223238 0.462603 0.788329
2.59143 8.83191 14.07264 -0.204005 0.066870 1.030259
7.34938 9.66521 23.19819 -0.030375 -0.019517 -0.030494
5.37134 9.97155 17.32034 -0.855072 -1.285734 -0.762302
4.60525 8.33533 17.36110 -0.732518 -0.903019 0.923666
6.06995 8.59377 16.41638 -1.259388 0.506199 0.225760
-----------------------------------------------------------------------------------
total drift: -0.166757 0.034832 0.079392
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -774.7988367094 eV
energy without entropy= -774.8017278359 energy(sigma->0) = -774.79980042
d Force = 0.1533351E+00[-0.308E-02, 0.310E+00] d Energy = 0.1533443E+00-0.919E-05
d Force = 0.1067107E+03[ 0.109E+03, 0.105E+03] d Ewald = 0.1067160E+03-0.528E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1319371E+01 (-0.8683242E+02)
number of electron 577.9999953 magnetization
augmentation part 8.6369895 magnetization
free energy = -0.773479459623E+03 energy without entropy= -0.773471996269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.2828767E+01 (-0.3181560E+01)
number of electron 577.9999947 magnetization
augmentation part 8.7397909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6837
0.6837
free energy = -0.776308226376E+03 energy without entropy= -0.776306160487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.2021502E+00 (-0.5337213E-01)
number of electron 577.9999947 magnetization
augmentation part 8.7205991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
1.0939 1.0939
free energy = -0.776106076152E+03 energy without entropy= -0.776107786179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.5294491E-01 (-0.8301140E-01)
number of electron 577.9999947 magnetization
augmentation part 8.6015024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
1.2114 1.2114 0.5301
free energy = -0.776053131238E+03 energy without entropy= -0.776049637561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.9856974E-02 (-0.5390681E-01)
number of electron 577.9999946 magnetization
augmentation part 8.5769051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
1.2365 1.2365 0.6798 0.2951
free energy = -0.776043274264E+03 energy without entropy= -0.776071660293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.3891641E-01 (-0.2284810E-01)
number of electron 577.9999947 magnetization
augmentation part 8.5937514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
1.8637 0.9795 0.9502 0.9502 0.2552
free energy = -0.776004357852E+03 energy without entropy= -0.776002197962E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.3581002E-02 (-0.6620933E-02)
number of electron 577.9999947 magnetization
augmentation part 8.6073202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.1358 0.9924 0.9924 0.9416 0.4982 0.2559
free energy = -0.776007938854E+03 energy without entropy= -0.776010014903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.4323372E-02 (-0.3477384E-02)
number of electron 577.9999947 magnetization
augmentation part 8.6136548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9645
2.1942 1.0856 1.0856 0.8592 0.8592 0.2546 0.4135
free energy = -0.776003615482E+03 energy without entropy= -0.776003413640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.3906859E-03 (-0.3590794E-03)
number of electron 577.9999947 magnetization
augmentation part 8.6171520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
2.2514 1.2063 1.2063 0.9825 0.9825 0.6826 0.2548 0.4121
free energy = -0.776003224796E+03 energy without entropy= -0.776003755830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.4753028E-04 (-0.3124281E-03)
number of electron 577.9999947 magnetization
augmentation part 8.6162974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.3469 1.2794 1.2794 0.9366 0.9366 0.7442 0.7442 0.2547 0.4279
free energy = -0.776003177266E+03 energy without entropy= -0.776003883409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.6419633E-04 (-0.8919384E-04)
number of electron 577.9999947 magnetization
augmentation part 8.6149991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9945
2.3974 1.6482 1.1318 0.9265 0.9265 0.8146 0.8146 0.6004 0.2547 0.4303
free energy = -0.776003241462E+03 energy without entropy= -0.776004091445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.3569414E-05 (-0.2471575E-04)
number of electron 577.9999947 magnetization
augmentation part 8.6128635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
2.5418 1.8415 0.9355 0.9355 1.0482 0.7669 0.7669 0.7669 0.7669 0.2547
0.4283
free energy = -0.776003245031E+03 energy without entropy= -0.776004089585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.4870563E-04 (-0.2256304E-04)
number of electron 577.9999947 magnetization
augmentation part 8.6138881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
2.5642 1.7368 0.9711 0.9711 1.1287 0.9699 0.9699 0.7062 0.7062 0.2547
0.4280 0.4997
free energy = -0.776003293737E+03 energy without entropy= -0.776004037764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4535043E-04 (-0.5633002E-05)
number of electron 577.9999947 magnetization
augmentation part 8.6134809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
2.6233 1.8304 1.1661 0.8347 0.8347 0.9083 0.9083 0.9092 0.9092 0.7669
0.2547 0.4284 0.5108
free energy = -0.776003339088E+03 energy without entropy= -0.776004095100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.4344156E-04 (-0.1187071E-05)
number of electron 577.9999947 magnetization
augmentation part 8.6138016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
2.6649 1.9125 1.5386 0.9375 0.9375 1.0021 0.8288 0.8288 0.8723 0.2547
0.6959 0.6959 0.4277 0.5200
free energy = -0.776003382529E+03 energy without entropy= -0.776004110851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.5324100E-04 (-0.2068268E-05)
number of electron 577.9999947 magnetization
augmentation part 8.6139959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
2.6257 1.9337 1.7936 0.9444 0.9444 1.0916 0.9423 0.8708 0.8708 0.7049
0.7049 0.2547 0.4289 0.4948 0.4948
free energy = -0.776003435770E+03 energy without entropy= -0.776004191578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.3710333E-04 (-0.1301041E-05)
number of electron 577.9999947 magnetization
augmentation part 8.6139225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
2.6627 2.5806 1.4885 1.4885 0.9309 0.9309 0.9472 0.9472 0.8689 0.8689
0.7506 0.7506 0.2547 0.5350 0.4304 0.4251
free energy = -0.776003472873E+03 energy without entropy= -0.776004248420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.6312007E-04 (-0.9647352E-06)
number of electron 577.9999947 magnetization
augmentation part 8.6139013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
3.2413 2.5322 1.5253 1.5253 0.9626 0.9626 1.0336 1.0336 0.9021 0.9021
0.7219 0.7219 0.7857 0.2547 0.5347 0.4287 0.4287
free energy = -0.776003535993E+03 energy without entropy= -0.776004311049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3964311E-04 (-0.6635935E-06)
number of electron 577.9999947 magnetization
augmentation part 8.6139162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
3.2859 2.6057 1.4720 1.4720 1.0822 1.0822 0.9926 0.9926 0.9410 0.9410
0.7747 0.7747 0.7537 0.7537 0.2547 0.5508 0.4296 0.4296
free energy = -0.776003575637E+03 energy without entropy= -0.776004357595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1663675E-04 (-0.2538610E-06)
number of electron 577.9999947 magnetization
augmentation part 8.6138873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
3.6256 2.6337 1.5995 1.5995 1.3256 1.3256 0.9636 0.9636 0.9505 0.9505
0.8811 0.8811 0.7187 0.7187 0.2547 0.7513 0.5444 0.4295 0.4295
free energy = -0.776003592273E+03 energy without entropy= -0.776004374306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.2911773E-04 (-0.4112521E-06)
number of electron 577.9999947 magnetization
augmentation part 8.6138588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
4.3195 2.5982 1.7377 1.7377 1.2566 1.2566 0.9536 0.9536 1.0503 1.0503
0.9543 0.9543 0.2547 0.7377 0.7377 0.7459 0.7459 0.5429 0.4291 0.4307
free energy = -0.776003621391E+03 energy without entropy= -0.776004403323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1463587E-04 (-0.1382287E-06)
number of electron 577.9999947 magnetization
augmentation part 8.6138569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
5.3944 2.6571 2.0727 1.3654 1.3654 1.4453 1.4453 0.9568 0.9568 1.0167
0.9294 0.9294 0.8714 0.8714 0.7304 0.7304 0.2547 0.7571 0.5447 0.4292
0.4302
free energy = -0.776003636027E+03 energy without entropy= -0.776004419404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 23) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1620037E-04 (-0.1457949E-06)
number of electron 577.9999947 magnetization
augmentation part 8.6138675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
5.8163 2.7039 2.0166 1.1952 1.1952 1.4270 1.2825 1.2825 0.9572 0.9572
0.2547 0.9840 0.9840 0.9017 0.9017 0.7367 0.7367 0.8019 0.7503 0.5438
0.4293 0.4301
free energy = -0.776003652227E+03 energy without entropy= -0.776004436725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 24) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4890284E-05 (-0.4285222E-07)
number of electron 577.9999947 magnetization
augmentation part 8.6138675 magnetization
free energy = -0.776003657118E+03 energy without entropy= -0.776004442536E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7476 2 -92.6635 3 -91.0785 4 -90.9722 5 -91.1890
6 -92.9788 7 -91.1790 8 -92.5377 9 -91.0637 10 -90.9858
11 -91.2794 12 -92.7440 13 -91.2285 14 -92.9787 15 -90.9490
16 -91.0041 17 -91.3579 18 -92.4649 19 -91.2228 20 -92.7295
21 -91.0047 22 -90.8982 23 -90.9473 24 -91.1997 25 -91.0513
26 -91.4790 27 -90.9799 28 -92.7435 29 -91.2251 30 -93.1372
31 -91.1207 32 -91.0412 33 -91.5294 34 -90.8608 35 -91.2159
36 -92.4524 37 -91.1846 38 -92.4499 39 -91.1709 40 -91.0386
41 -91.2157 42 -90.8889 43 -91.0609 44 -92.8430 45 -91.2462
46 -92.4930 47 -91.1927 48 -91.0685 49 -91.2692 50 -91.0273
51 -91.2211 52 -92.9597 53 -91.1856 54 -92.7709 55 -91.1704
56 -91.2837 57 -91.1756 58 -91.2925 59 -91.2317 60 -91.1833
61 -91.1591 62 -91.3216 63 -91.2301 64 -91.3699 65 -79.4643
66 -77.7595 67 -79.3457 68 -78.5371 69 -79.9626 70 -77.5370
71 -79.5765 72 -78.7838 73 -79.0839 74 -79.0111 75 -77.4139
76 -78.9978 77 -79.3794 78 -78.9748 79 -77.4524 80 -79.2724
81 -77.7908 82 -78.0565 83 -78.6332 84 -79.0723 85 -79.0153
86 -78.8942 87 -78.9301 88 -78.8250 89 -77.3074 90 -80.0183
91 -78.2352 92 -78.4417 93 -78.3777 94 -80.1614 95 -77.8881
96 -78.5804 97 -79.5322 98 -78.5707 99 -79.3152 100 -78.5661
101 -78.0316 102 -83.3068 103 -82.6463 104 -82.6588 105 -82.7578
106 -82.7775 107 -82.8454 108 -82.6870 109 -82.8270 110 -82.8934
111 -83.1189 112 -82.9845 113 -82.3262 114 -82.8451 115 -82.3576
116 -82.8760 117 -82.8374 118 -83.1242 119 -82.8196 120 -83.1326
121 -83.0508 122 -83.0053 123 -82.4376 124 -82.5291 125 -83.1853
126 -55.5345 127 -56.4520 128 -58.0905 129 -56.2587 130 -39.0638
131 -39.0547 132 -39.0846 133 -39.6745 134 -39.7709 135 -39.8077
136 -40.6256 137 -37.8932 138 -39.0489 139 -39.5586 140 -39.2433
141 -40.4397
E-fermi : -2.0515 XC(G=0): -3.2032 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.1749 2.00000
3 -24.0705 2.00000
4 -23.6997 2.00000
5 -23.6115 2.00000
6 -23.5950 2.00000
7 -23.5563 2.00000
8 -23.5279 2.00000
9 -23.4957 2.00000
10 -23.4491 2.00000
11 -23.3580 2.00000
12 -23.2240 2.00000
13 -23.0706 2.00000
14 -22.8917 2.00000
15 -22.8076 2.00000
16 -22.7611 2.00000
17 -22.6229 2.00000
18 -22.6007 2.00000
19 -22.5245 2.00000
20 -22.4530 2.00000
21 -22.3536 2.00000
22 -22.2980 2.00000
23 -22.0903 2.00000
24 -22.0575 2.00000
25 -21.8491 2.00000
26 -21.7485 2.00000
27 -21.7298 2.00000
28 -21.6214 2.00000
29 -21.5337 2.00000
30 -21.4230 2.00000
31 -21.3048 2.00000
32 -21.1638 2.00000
33 -21.0903 2.00000
34 -20.9668 2.00000
35 -20.9198 2.00000
36 -20.7835 2.00000
37 -20.7115 2.00000
38 -17.0331 2.00000
39 -14.9950 2.00000
40 -14.4526 2.00000
41 -13.2209 2.00000
42 -13.0079 2.00000
43 -12.9842 2.00000
44 -12.6871 2.00000
45 -12.5816 2.00000
46 -12.5513 2.00000
47 -12.4903 2.00000
48 -12.4704 2.00000
49 -12.4537 2.00000
50 -12.3640 2.00000
51 -12.3229 2.00000
52 -12.3074 2.00000
53 -12.1619 2.00000
54 -12.0728 2.00000
55 -11.8770 2.00000
56 -11.8421 2.00000
57 -11.8125 2.00000
58 -11.7648 2.00000
59 -11.6926 2.00000
60 -11.6398 2.00000
61 -11.5243 2.00000
62 -11.4922 2.00000
63 -11.4627 2.00000
64 -11.3799 2.00000
65 -11.3418 2.00000
66 -11.2597 2.00000
67 -11.1964 2.00000
68 -11.1341 2.00000
69 -11.0540 2.00000
70 -11.0226 2.00000
71 -10.9999 2.00000
72 -10.9646 2.00000
73 -10.9442 2.00000
74 -10.8784 2.00000
75 -10.7712 2.00000
76 -10.6838 2.00000
77 -10.5812 2.00000
78 -10.5238 2.00000
79 -10.3803 2.00000
80 -10.3642 2.00000
81 -10.2864 2.00000
82 -10.2178 2.00000
83 -10.1821 2.00000
84 -10.1560 2.00000
85 -10.1036 2.00000
86 -10.0707 2.00000
87 -9.9923 2.00000
88 -9.9863 2.00000
89 -9.9220 2.00000
90 -9.8795 2.00000
91 -9.8340 2.00000
92 -9.8003 2.00000
93 -9.7774 2.00000
94 -9.7413 2.00000
95 -9.6958 2.00000
96 -9.6358 2.00000
97 -9.6261 2.00000
98 -9.5871 2.00000
99 -9.5701 2.00000
100 -9.5390 2.00000
101 -9.5086 2.00000
102 -9.4674 2.00000
103 -9.4038 2.00000
104 -9.3795 2.00000
105 -9.3362 2.00000
106 -9.3140 2.00000
107 -9.2655 2.00000
108 -9.2247 2.00000
109 -9.1992 2.00000
110 -9.1897 2.00000
111 -9.1194 2.00000
112 -9.0301 2.00000
113 -9.0253 2.00000
114 -8.9645 2.00000
115 -8.9337 2.00000
116 -8.8909 2.00000
117 -8.8669 2.00000
118 -8.8581 2.00000
119 -8.7660 2.00000
120 -8.7514 2.00000
121 -8.7264 2.00000
122 -8.6540 2.00000
123 -8.6078 2.00000
124 -8.5561 2.00000
125 -8.5335 2.00000
126 -8.5144 2.00000
127 -8.4363 2.00000
128 -8.4283 2.00000
129 -8.3850 2.00000
130 -8.3421 2.00000
131 -8.2928 2.00000
132 -8.2528 2.00000
133 -8.2010 2.00000
134 -8.1776 2.00000
135 -8.1406 2.00000
136 -8.0901 2.00000
137 -8.0190 2.00000
138 -8.0070 2.00000
139 -7.9923 2.00000
140 -7.9368 2.00000
141 -7.9085 2.00000
142 -7.8977 2.00000
143 -7.8099 2.00000
144 -7.8079 2.00000
145 -7.7747 2.00000
146 -7.6768 2.00000
147 -7.6691 2.00000
148 -7.5753 2.00000
149 -7.5544 2.00000
150 -7.5404 2.00000
151 -7.5180 2.00000
152 -7.5050 2.00000
153 -7.4369 2.00000
154 -7.4176 2.00000
155 -7.3988 2.00000
156 -7.3902 2.00000
157 -7.3154 2.00000
158 -7.2886 2.00000
159 -7.2274 2.00000
160 -7.2057 2.00000
161 -7.1764 2.00000
162 -7.1509 2.00000
163 -7.1227 2.00000
164 -7.1067 2.00000
165 -7.0826 2.00000
166 -7.0403 2.00000
167 -7.0112 2.00000
168 -6.9778 2.00000
169 -6.9234 2.00000
170 -6.9130 2.00000
171 -6.8700 2.00000
172 -6.8551 2.00000
173 -6.8535 2.00000
174 -6.8495 2.00000
175 -6.8438 2.00000
176 -6.8312 2.00000
177 -6.7727 2.00000
178 -6.7525 2.00000
179 -6.7228 2.00000
180 -6.6454 2.00000
181 -6.6308 2.00000
182 -6.5965 2.00000
183 -6.5357 2.00000
184 -6.5213 2.00000
185 -6.4758 2.00000
186 -6.4455 2.00000
187 -6.4229 2.00000
188 -6.3595 2.00000
189 -6.3271 2.00000
190 -6.3084 2.00000
191 -6.2429 2.00000
192 -6.2362 2.00000
193 -6.2024 2.00000
194 -6.1757 2.00000
195 -6.1668 2.00000
196 -6.1024 2.00000
197 -6.0814 2.00000
198 -6.0572 2.00000
199 -6.0032 2.00000
200 -5.9633 2.00000
201 -5.9457 2.00000
202 -5.9224 2.00000
203 -5.8761 2.00000
204 -5.8677 2.00000
205 -5.8260 2.00000
206 -5.8053 2.00000
207 -5.7805 2.00000
208 -5.7475 2.00000
209 -5.7199 2.00000
210 -5.6975 2.00000
211 -5.6611 2.00000
212 -5.6050 2.00000
213 -5.5484 2.00000
214 -5.4800 2.00000
215 -5.4402 2.00000
216 -5.4226 2.00000
217 -5.3273 2.00000
218 -5.3014 2.00000
219 -5.2812 2.00000
220 -5.2021 2.00000
221 -5.1673 2.00000
222 -5.1470 2.00000
223 -5.1171 2.00000
224 -5.0761 2.00000
225 -5.0734 2.00000
226 -5.0315 2.00000
227 -4.9240 2.00000
228 -4.7572 2.00000
229 -4.7174 2.00000
230 -4.6872 2.00000
231 -4.6129 2.00000
232 -4.5537 2.00000
233 -4.5071 2.00000
234 -4.4618 2.00000
235 -4.4068 2.00000
236 -4.3829 2.00000
237 -4.3647 2.00000
238 -4.3502 2.00000
239 -4.3458 2.00000
240 -4.3234 2.00000
241 -4.2836 2.00000
242 -4.2292 2.00000
243 -4.1706 2.00000
244 -4.1199 2.00000
245 -4.0821 2.00000
246 -4.0498 2.00000
247 -4.0294 2.00000
248 -4.0015 2.00000
249 -3.9655 2.00000
250 -3.9149 2.00000
251 -3.8925 2.00000
252 -3.8115 2.00000
253 -3.7627 2.00000
254 -3.6975 2.00000
255 -3.6583 2.00000
256 -3.6527 2.00000
257 -3.6376 2.00000
258 -3.5399 2.00000
259 -3.4660 2.00000
260 -3.4131 2.00000
261 -3.3614 2.00000
262 -3.1611 2.00000
263 -3.1377 2.00000
264 -3.0387 2.00000
265 -3.0194 2.00000
266 -2.9809 2.00000
267 -2.9650 2.00000
268 -2.8468 2.00000
269 -2.8292 2.00000
270 -2.8044 2.00000
271 -2.7691 2.00000
272 -2.6825 2.00008
273 -2.6399 2.00026
274 -2.6245 2.00039
275 -2.5873 2.00100
276 -2.5490 2.00245
277 -2.5039 2.00628
278 -2.4869 2.00867
279 -2.4578 2.01443
280 -2.4476 2.01704
281 -2.3902 2.03766
282 -2.3599 2.05153
283 -2.3480 2.05688
284 -2.3344 2.06245
285 -2.3237 2.06621
286 -2.2835 2.06951
287 -2.1237 1.56889
288 -2.0580 1.05468
289 -2.0340 0.85219
290 -1.9961 0.55052
291 -1.9771 0.41583
292 -1.9211 0.11590
293 -1.8611 -0.03889
294 -1.8407 -0.05976
295 -1.7454 -0.05252
296 -1.6395 -0.01309
297 -1.5429 -0.00190
298 -1.4997 -0.00067
299 -1.4803 -0.00041
300 -1.3773 -0.00002
301 -1.2923 -0.00000
302 -1.2564 -0.00000
303 -1.2237 -0.00000
304 -1.1839 -0.00000
305 -1.1348 -0.00000
306 -1.0870 -0.00000
307 -1.0083 -0.00000
308 -0.9782 -0.00000
309 -0.8548 -0.00000
310 -0.7731 -0.00000
311 -0.7690 -0.00000
312 -0.6748 -0.00000
313 -0.6301 -0.00000
314 -0.5606 -0.00000
315 -0.4587 -0.00000
316 -0.4199 -0.00000
317 -0.3693 -0.00000
318 -0.3559 -0.00000
319 -0.3003 -0.00000
320 -0.2243 -0.00000
321 -0.1203 -0.00000
322 -0.1131 -0.00000
323 -0.0729 -0.00000
324 -0.0442 -0.00000
325 0.0266 -0.00000
326 0.0765 -0.00000
327 0.1111 -0.00000
328 0.1576 -0.00000
329 0.1761 -0.00000
330 0.2137 -0.00000
331 0.2351 -0.00000
332 0.2733 -0.00000
333 0.3278 -0.00000
334 0.3459 -0.00000
335 0.3711 -0.00000
336 0.4057 -0.00000
337 0.4523 -0.00000
338 0.4795 -0.00000
339 0.5881 -0.00000
340 0.6148 -0.00000
341 0.6571 -0.00000
342 0.7404 -0.00000
343 0.7574 -0.00000
344 0.7877 -0.00000
345 0.8040 -0.00000
346 0.8286 -0.00000
347 0.8569 -0.00000
348 0.8821 -0.00000
349 0.9236 -0.00000
350 0.9663 -0.00000
351 0.9900 -0.00000
352 1.0139 -0.00000
353 1.0445 -0.00000
354 1.0854 -0.00000
355 1.1650 -0.00000
356 1.1760 -0.00000
357 1.2083 -0.00000
358 1.2492 -0.00000
359 1.3042 -0.00000
360 1.3490 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.1742 2.00000
3 -24.0697 2.00000
4 -23.7045 2.00000
5 -23.6229 2.00000
6 -23.5862 2.00000
7 -23.5633 2.00000
8 -23.5281 2.00000
9 -23.5002 2.00000
10 -23.4273 2.00000
11 -23.3571 2.00000
12 -23.2253 2.00000
13 -23.0709 2.00000
14 -22.8958 2.00000
15 -22.8058 2.00000
16 -22.7612 2.00000
17 -22.6286 2.00000
18 -22.5975 2.00000
19 -22.5194 2.00000
20 -22.4560 2.00000
21 -22.3554 2.00000
22 -22.2954 2.00000
23 -22.0923 2.00000
24 -22.0581 2.00000
25 -21.8482 2.00000
26 -21.7485 2.00000
27 -21.7308 2.00000
28 -21.6219 2.00000
29 -21.5322 2.00000
30 -21.4234 2.00000
31 -21.3050 2.00000
32 -21.1618 2.00000
33 -21.0912 2.00000
34 -20.9669 2.00000
35 -20.9190 2.00000
36 -20.7839 2.00000
37 -20.7116 2.00000
38 -17.0331 2.00000
39 -14.9950 2.00000
40 -14.4526 2.00000
41 -13.1422 2.00000
42 -12.9946 2.00000
43 -12.9264 2.00000
44 -12.8243 2.00000
45 -12.8009 2.00000
46 -12.6132 2.00000
47 -12.5888 2.00000
48 -12.5111 2.00000
49 -12.4482 2.00000
50 -12.2902 2.00000
51 -12.1672 2.00000
52 -12.1303 2.00000
53 -12.0428 2.00000
54 -11.9603 2.00000
55 -11.9229 2.00000
56 -11.8438 2.00000
57 -11.7863 2.00000
58 -11.7549 2.00000
59 -11.6754 2.00000
60 -11.6618 2.00000
61 -11.5457 2.00000
62 -11.5159 2.00000
63 -11.4635 2.00000
64 -11.3993 2.00000
65 -11.3402 2.00000
66 -11.2892 2.00000
67 -11.2513 2.00000
68 -11.1902 2.00000
69 -11.1494 2.00000
70 -11.1331 2.00000
71 -11.0428 2.00000
72 -10.9799 2.00000
73 -10.8429 2.00000
74 -10.7729 2.00000
75 -10.7048 2.00000
76 -10.6332 2.00000
77 -10.5738 2.00000
78 -10.4930 2.00000
79 -10.4026 2.00000
80 -10.3113 2.00000
81 -10.2477 2.00000
82 -10.2079 2.00000
83 -10.1760 2.00000
84 -10.1424 2.00000
85 -10.1149 2.00000
86 -10.0839 2.00000
87 -10.0596 2.00000
88 -10.0189 2.00000
89 -9.9543 2.00000
90 -9.9345 2.00000
91 -9.9030 2.00000
92 -9.8445 2.00000
93 -9.7822 2.00000
94 -9.7708 2.00000
95 -9.7362 2.00000
96 -9.6871 2.00000
97 -9.6370 2.00000
98 -9.5883 2.00000
99 -9.5657 2.00000
100 -9.5286 2.00000
101 -9.5034 2.00000
102 -9.4716 2.00000
103 -9.4287 2.00000
104 -9.3577 2.00000
105 -9.3160 2.00000
106 -9.2977 2.00000
107 -9.2718 2.00000
108 -9.2303 2.00000
109 -9.2030 2.00000
110 -9.1544 2.00000
111 -9.1063 2.00000
112 -9.0971 2.00000
113 -9.0512 2.00000
114 -9.0381 2.00000
115 -8.9521 2.00000
116 -8.9105 2.00000
117 -8.8731 2.00000
118 -8.8183 2.00000
119 -8.7792 2.00000
120 -8.7415 2.00000
121 -8.7026 2.00000
122 -8.6387 2.00000
123 -8.6116 2.00000
124 -8.5645 2.00000
125 -8.5301 2.00000
126 -8.4960 2.00000
127 -8.4591 2.00000
128 -8.3745 2.00000
129 -8.3368 2.00000
130 -8.3109 2.00000
131 -8.2349 2.00000
132 -8.1911 2.00000
133 -8.1544 2.00000
134 -8.1259 2.00000
135 -8.0932 2.00000
136 -8.0662 2.00000
137 -8.0345 2.00000
138 -7.9892 2.00000
139 -7.9306 2.00000
140 -7.8603 2.00000
141 -7.8541 2.00000
142 -7.7938 2.00000
143 -7.7732 2.00000
144 -7.7434 2.00000
145 -7.7274 2.00000
146 -7.6579 2.00000
147 -7.6086 2.00000
148 -7.5884 2.00000
149 -7.5568 2.00000
150 -7.5435 2.00000
151 -7.5182 2.00000
152 -7.4728 2.00000
153 -7.4544 2.00000
154 -7.4238 2.00000
155 -7.3838 2.00000
156 -7.3631 2.00000
157 -7.3152 2.00000
158 -7.3025 2.00000
159 -7.2738 2.00000
160 -7.2408 2.00000
161 -7.2129 2.00000
162 -7.1712 2.00000
163 -7.1386 2.00000
164 -7.1194 2.00000
165 -7.0786 2.00000
166 -7.0697 2.00000
167 -7.0437 2.00000
168 -6.9812 2.00000
169 -6.9752 2.00000
170 -6.9393 2.00000
171 -6.8965 2.00000
172 -6.8700 2.00000
173 -6.8551 2.00000
174 -6.8495 2.00000
175 -6.8483 2.00000
176 -6.8027 2.00000
177 -6.7799 2.00000
178 -6.7548 2.00000
179 -6.7342 2.00000
180 -6.6852 2.00000
181 -6.6558 2.00000
182 -6.6204 2.00000
183 -6.5780 2.00000
184 -6.5596 2.00000
185 -6.5317 2.00000
186 -6.4961 2.00000
187 -6.4376 2.00000
188 -6.4113 2.00000
189 -6.3741 2.00000
190 -6.3493 2.00000
191 -6.3180 2.00000
192 -6.2720 2.00000
193 -6.2273 2.00000
194 -6.1989 2.00000
195 -6.1619 2.00000
196 -6.1505 2.00000
197 -6.1106 2.00000
198 -6.0891 2.00000
199 -6.0555 2.00000
200 -6.0259 2.00000
201 -5.9944 2.00000
202 -5.9699 2.00000
203 -5.8850 2.00000
204 -5.8634 2.00000
205 -5.8339 2.00000
206 -5.7901 2.00000
207 -5.7541 2.00000
208 -5.7012 2.00000
209 -5.6667 2.00000
210 -5.6079 2.00000
211 -5.5511 2.00000
212 -5.5396 2.00000
213 -5.4832 2.00000
214 -5.4345 2.00000
215 -5.3900 2.00000
216 -5.3366 2.00000
217 -5.2977 2.00000
218 -5.2751 2.00000
219 -5.2119 2.00000
220 -5.1856 2.00000
221 -5.1291 2.00000
222 -5.1112 2.00000
223 -5.0974 2.00000
224 -5.0536 2.00000
225 -5.0046 2.00000
226 -4.9917 2.00000
227 -4.9590 2.00000
228 -4.9500 2.00000
229 -4.9059 2.00000
230 -4.7526 2.00000
231 -4.7123 2.00000
232 -4.6756 2.00000
233 -4.6608 2.00000
234 -4.5914 2.00000
235 -4.5697 2.00000
236 -4.5442 2.00000
237 -4.4701 2.00000
238 -4.4169 2.00000
239 -4.3600 2.00000
240 -4.3092 2.00000
241 -4.2299 2.00000
242 -4.1499 2.00000
243 -4.1077 2.00000
244 -4.0478 2.00000
245 -4.0152 2.00000
246 -3.9254 2.00000
247 -3.9062 2.00000
248 -3.8730 2.00000
249 -3.8557 2.00000
250 -3.8236 2.00000
251 -3.7903 2.00000
252 -3.7615 2.00000
253 -3.6977 2.00000
254 -3.6723 2.00000
255 -3.6122 2.00000
256 -3.5728 2.00000
257 -3.4680 2.00000
258 -3.4328 2.00000
259 -3.4150 2.00000
260 -3.3931 2.00000
261 -3.3327 2.00000
262 -3.2910 2.00000
263 -3.2344 2.00000
264 -3.1625 2.00000
265 -3.0703 2.00000
266 -2.9939 2.00000
267 -2.9290 2.00000
268 -2.8892 2.00000
269 -2.8447 2.00000
270 -2.7656 2.00001
271 -2.7502 2.00001
272 -2.7155 2.00003
273 -2.6779 2.00009
274 -2.6460 2.00022
275 -2.5927 2.00088
276 -2.5759 2.00132
277 -2.5486 2.00247
278 -2.5028 2.00641
279 -2.4903 2.00814
280 -2.4292 2.02253
281 -2.4070 2.03062
282 -2.3318 2.06345
283 -2.2564 2.05496
284 -2.2444 2.04207
285 -2.2200 2.00033
286 -2.1982 1.94213
287 -2.1666 1.81740
288 -2.1051 1.43566
289 -2.0550 1.02963
290 -2.0294 0.81437
291 -1.9994 0.57486
292 -1.9229 0.12329
293 -1.8464 -0.05520
294 -1.7352 -0.04781
295 -1.7209 -0.04128
296 -1.6622 -0.01892
297 -1.6293 -0.01098
298 -1.5572 -0.00263
299 -1.4962 -0.00062
300 -1.4749 -0.00035
301 -1.4184 -0.00007
302 -1.3365 -0.00001
303 -1.3043 -0.00000
304 -1.2480 -0.00000
305 -1.1710 -0.00000
306 -1.1111 -0.00000
307 -1.0415 -0.00000
308 -0.9233 -0.00000
309 -0.8392 -0.00000
310 -0.7473 -0.00000
311 -0.6902 -0.00000
312 -0.6092 -0.00000
313 -0.5607 -0.00000
314 -0.5133 -0.00000
315 -0.4623 -0.00000
316 -0.4052 -0.00000
317 -0.3276 -0.00000
318 -0.2450 -0.00000
319 -0.2359 -0.00000
320 -0.1717 -0.00000
321 -0.1179 -0.00000
322 -0.0939 -0.00000
323 -0.0597 -0.00000
324 -0.0114 -0.00000
325 0.0416 -0.00000
326 0.0685 -0.00000
327 0.1017 -0.00000
328 0.1310 -0.00000
329 0.1781 -0.00000
330 0.2166 -0.00000
331 0.2524 -0.00000
332 0.2812 -0.00000
333 0.3280 -0.00000
334 0.3782 -0.00000
335 0.4104 -0.00000
336 0.4443 -0.00000
337 0.4817 -0.00000
338 0.5195 -0.00000
339 0.6010 -0.00000
340 0.6379 -0.00000
341 0.6734 -0.00000
342 0.7046 -0.00000
343 0.7561 -0.00000
344 0.7731 -0.00000
345 0.8198 -0.00000
346 0.8502 -0.00000
347 0.8925 -0.00000
348 0.9092 -0.00000
349 0.9405 -0.00000
350 0.9910 -0.00000
351 1.0297 -0.00000
352 1.0675 -0.00000
353 1.0851 -0.00000
354 1.1164 -0.00000
355 1.1583 -0.00000
356 1.1677 -0.00000
357 1.2155 -0.00000
358 1.2350 -0.00000
359 1.2759 -0.00000
360 1.2897 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.1750 2.00000
3 -24.0705 2.00000
4 -23.6991 2.00000
5 -23.6176 2.00000
6 -23.5862 2.00000
7 -23.5590 2.00000
8 -23.5334 2.00000
9 -23.4938 2.00000
10 -23.4365 2.00000
11 -23.3701 2.00000
12 -23.2219 2.00000
13 -23.0704 2.00000
14 -22.8885 2.00000
15 -22.8087 2.00000
16 -22.7631 2.00000
17 -22.6231 2.00000
18 -22.6011 2.00000
19 -22.5231 2.00000
20 -22.4537 2.00000
21 -22.3530 2.00000
22 -22.2985 2.00000
23 -22.0901 2.00000
24 -22.0575 2.00000
25 -21.8491 2.00000
26 -21.7485 2.00000
27 -21.7299 2.00000
28 -21.6212 2.00000
29 -21.5337 2.00000
30 -21.4231 2.00000
31 -21.3048 2.00000
32 -21.1638 2.00000
33 -21.0903 2.00000
34 -20.9668 2.00000
35 -20.9198 2.00000
36 -20.7835 2.00000
37 -20.7115 2.00000
38 -17.0331 2.00000
39 -14.9950 2.00000
40 -14.4526 2.00000
41 -13.2001 2.00000
42 -13.1049 2.00000
43 -12.8630 2.00000
44 -12.7309 2.00000
45 -12.5869 2.00000
46 -12.5428 2.00000
47 -12.5089 2.00000
48 -12.4919 2.00000
49 -12.4156 2.00000
50 -12.3546 2.00000
51 -12.3343 2.00000
52 -12.3026 2.00000
53 -12.2232 2.00000
54 -12.0183 2.00000
55 -11.8576 2.00000
56 -11.8311 2.00000
57 -11.7914 2.00000
58 -11.7614 2.00000
59 -11.6751 2.00000
60 -11.6449 2.00000
61 -11.5826 2.00000
62 -11.4921 2.00000
63 -11.4667 2.00000
64 -11.3916 2.00000
65 -11.3463 2.00000
66 -11.2550 2.00000
67 -11.2209 2.00000
68 -11.1917 2.00000
69 -11.0795 2.00000
70 -11.0491 2.00000
71 -11.0026 2.00000
72 -10.9425 2.00000
73 -10.8773 2.00000
74 -10.8040 2.00000
75 -10.7233 2.00000
76 -10.6635 2.00000
77 -10.5650 2.00000
78 -10.4926 2.00000
79 -10.4474 2.00000
80 -10.3473 2.00000
81 -10.3142 2.00000
82 -10.2489 2.00000
83 -10.1915 2.00000
84 -10.1725 2.00000
85 -10.0849 2.00000
86 -10.0692 2.00000
87 -10.0263 2.00000
88 -9.9991 2.00000
89 -9.9320 2.00000
90 -9.8916 2.00000
91 -9.8619 2.00000
92 -9.8234 2.00000
93 -9.7748 2.00000
94 -9.7392 2.00000
95 -9.7065 2.00000
96 -9.6434 2.00000
97 -9.6144 2.00000
98 -9.5939 2.00000
99 -9.5416 2.00000
100 -9.5131 2.00000
101 -9.4825 2.00000
102 -9.4310 2.00000
103 -9.4100 2.00000
104 -9.3826 2.00000
105 -9.3483 2.00000
106 -9.3077 2.00000
107 -9.2755 2.00000
108 -9.2154 2.00000
109 -9.2054 2.00000
110 -9.1442 2.00000
111 -9.1078 2.00000
112 -9.0331 2.00000
113 -9.0131 2.00000
114 -8.9861 2.00000
115 -8.9283 2.00000
116 -8.8941 2.00000
117 -8.8767 2.00000
118 -8.8585 2.00000
119 -8.7647 2.00000
120 -8.7444 2.00000
121 -8.7052 2.00000
122 -8.6506 2.00000
123 -8.6249 2.00000
124 -8.5655 2.00000
125 -8.5410 2.00000
126 -8.5195 2.00000
127 -8.4613 2.00000
128 -8.4131 2.00000
129 -8.3943 2.00000
130 -8.3715 2.00000
131 -8.2891 2.00000
132 -8.2470 2.00000
133 -8.1900 2.00000
134 -8.1705 2.00000
135 -8.1602 2.00000
136 -8.0853 2.00000
137 -8.0532 2.00000
138 -7.9894 2.00000
139 -7.9496 2.00000
140 -7.9225 2.00000
141 -7.9090 2.00000
142 -7.8727 2.00000
143 -7.8194 2.00000
144 -7.7940 2.00000
145 -7.7605 2.00000
146 -7.7299 2.00000
147 -7.6636 2.00000
148 -7.6104 2.00000
149 -7.5590 2.00000
150 -7.5442 2.00000
151 -7.5306 2.00000
152 -7.4847 2.00000
153 -7.4571 2.00000
154 -7.4155 2.00000
155 -7.4076 2.00000
156 -7.3694 2.00000
157 -7.2878 2.00000
158 -7.2533 2.00000
159 -7.2396 2.00000
160 -7.2103 2.00000
161 -7.1766 2.00000
162 -7.1400 2.00000
163 -7.1184 2.00000
164 -7.1022 2.00000
165 -7.0925 2.00000
166 -7.0463 2.00000
167 -6.9972 2.00000
168 -6.9718 2.00000
169 -6.9213 2.00000
170 -6.8919 2.00000
171 -6.8700 2.00000
172 -6.8632 2.00000
173 -6.8551 2.00000
174 -6.8495 2.00000
175 -6.8337 2.00000
176 -6.8154 2.00000
177 -6.7772 2.00000
178 -6.7557 2.00000
179 -6.7234 2.00000
180 -6.6633 2.00000
181 -6.6538 2.00000
182 -6.6211 2.00000
183 -6.5618 2.00000
184 -6.5280 2.00000
185 -6.4943 2.00000
186 -6.4585 2.00000
187 -6.4308 2.00000
188 -6.3542 2.00000
189 -6.3337 2.00000
190 -6.3116 2.00000
191 -6.2672 2.00000
192 -6.2295 2.00000
193 -6.1923 2.00000
194 -6.1692 2.00000
195 -6.1285 2.00000
196 -6.0957 2.00000
197 -6.0818 2.00000
198 -6.0494 2.00000
199 -6.0228 2.00000
200 -5.9871 2.00000
201 -5.9637 2.00000
202 -5.9330 2.00000
203 -5.9033 2.00000
204 -5.8675 2.00000
205 -5.8379 2.00000
206 -5.8039 2.00000
207 -5.7925 2.00000
208 -5.7550 2.00000
209 -5.7115 2.00000
210 -5.6737 2.00000
211 -5.6291 2.00000
212 -5.6015 2.00000
213 -5.5642 2.00000
214 -5.5018 2.00000
215 -5.4626 2.00000
216 -5.4210 2.00000
217 -5.3427 2.00000
218 -5.3013 2.00000
219 -5.2354 2.00000
220 -5.1715 2.00000
221 -5.1474 2.00000
222 -5.0958 2.00000
223 -5.0844 2.00000
224 -5.0547 2.00000
225 -5.0059 2.00000
226 -4.9672 2.00000
227 -4.8121 2.00000
228 -4.6865 2.00000
229 -4.6784 2.00000
230 -4.6679 2.00000
231 -4.6402 2.00000
232 -4.5792 2.00000
233 -4.5206 2.00000
234 -4.4976 2.00000
235 -4.4714 2.00000
236 -4.4525 2.00000
237 -4.4356 2.00000
238 -4.3669 2.00000
239 -4.3445 2.00000
240 -4.2985 2.00000
241 -4.2852 2.00000
242 -4.2379 2.00000
243 -4.2141 2.00000
244 -4.1796 2.00000
245 -4.1544 2.00000
246 -4.1142 2.00000
247 -4.0420 2.00000
248 -4.0210 2.00000
249 -3.9802 2.00000
250 -3.9461 2.00000
251 -3.9158 2.00000
252 -3.8707 2.00000
253 -3.7784 2.00000
254 -3.7117 2.00000
255 -3.6611 2.00000
256 -3.5875 2.00000
257 -3.4813 2.00000
258 -3.4684 2.00000
259 -3.4280 2.00000
260 -3.4115 2.00000
261 -3.3466 2.00000
262 -3.2125 2.00000
263 -3.1455 2.00000
264 -3.1104 2.00000
265 -2.9964 2.00000
266 -2.9613 2.00000
267 -2.9454 2.00000
268 -2.8383 2.00000
269 -2.8060 2.00000
270 -2.7798 2.00000
271 -2.7064 2.00004
272 -2.6979 2.00005
273 -2.6440 2.00023
274 -2.6192 2.00045
275 -2.5764 2.00131
276 -2.5541 2.00219
277 -2.5255 2.00406
278 -2.5053 2.00611
279 -2.4528 2.01567
280 -2.4381 2.01975
281 -2.4207 2.02546
282 -2.3925 2.03668
283 -2.3588 2.05200
284 -2.3180 2.06786
285 -2.3024 2.07066
286 -2.2723 2.06566
287 -2.2602 2.05814
288 -2.1902 1.91506
289 -2.1023 1.41481
290 -2.0692 1.14913
291 -1.9628 0.32512
292 -1.7882 -0.06863
293 -1.7503 -0.05475
294 -1.7068 -0.03506
295 -1.6181 -0.00899
296 -1.5637 -0.00303
297 -1.5461 -0.00205
298 -1.4995 -0.00067
299 -1.4805 -0.00041
300 -1.4265 -0.00009
301 -1.3583 -0.00001
302 -1.2875 -0.00000
303 -1.1908 -0.00000
304 -1.1595 -0.00000
305 -1.1081 -0.00000
306 -1.0279 -0.00000
307 -0.9960 -0.00000
308 -0.9331 -0.00000
309 -0.8919 -0.00000
310 -0.8212 -0.00000
311 -0.7646 -0.00000
312 -0.7162 -0.00000
313 -0.6803 -0.00000
314 -0.5834 -0.00000
315 -0.4747 -0.00000
316 -0.4204 -0.00000
317 -0.3852 -0.00000
318 -0.3398 -0.00000
319 -0.3021 -0.00000
320 -0.2443 -0.00000
321 -0.1770 -0.00000
322 -0.1180 -0.00000
323 -0.0823 -0.00000
324 -0.0462 -0.00000
325 0.0389 -0.00000
326 0.0859 -0.00000
327 0.1414 -0.00000
328 0.1785 -0.00000
329 0.2029 -0.00000
330 0.2316 -0.00000
331 0.2658 -0.00000
332 0.3013 -0.00000
333 0.3210 -0.00000
334 0.3437 -0.00000
335 0.3703 -0.00000
336 0.4072 -0.00000
337 0.4540 -0.00000
338 0.4995 -0.00000
339 0.5289 -0.00000
340 0.5960 -0.00000
341 0.6392 -0.00000
342 0.6588 -0.00000
343 0.6989 -0.00000
344 0.7345 -0.00000
345 0.7764 -0.00000
346 0.8177 -0.00000
347 0.8754 -0.00000
348 0.9038 -0.00000
349 0.9338 -0.00000
350 0.9687 -0.00000
351 0.9958 -0.00000
352 1.0338 -0.00000
353 1.0602 -0.00000
354 1.1160 -0.00000
355 1.1523 -0.00000
356 1.1975 -0.00000
357 1.2272 -0.00000
358 1.2499 -0.00000
359 1.2743 -0.00000
360 1.3172 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.1743 2.00000
3 -24.0697 2.00000
4 -23.7028 2.00000
5 -23.6329 2.00000
6 -23.5798 2.00000
7 -23.5548 2.00000
8 -23.5329 2.00000
9 -23.4993 2.00000
10 -23.4290 2.00000
11 -23.3587 2.00000
12 -23.2251 2.00000
13 -23.0708 2.00000
14 -22.8925 2.00000
15 -22.8069 2.00000
16 -22.7632 2.00000
17 -22.6284 2.00000
18 -22.5975 2.00000
19 -22.5192 2.00000
20 -22.4561 2.00000
21 -22.3549 2.00000
22 -22.2958 2.00000
23 -22.0923 2.00000
24 -22.0581 2.00000
25 -21.8482 2.00000
26 -21.7486 2.00000
27 -21.7309 2.00000
28 -21.6217 2.00000
29 -21.5322 2.00000
30 -21.4234 2.00000
31 -21.3050 2.00000
32 -21.1618 2.00000
33 -21.0912 2.00000
34 -20.9669 2.00000
35 -20.9190 2.00000
36 -20.7839 2.00000
37 -20.7116 2.00000
38 -17.0331 2.00000
39 -14.9950 2.00000
40 -14.4526 2.00000
41 -13.1159 2.00000
42 -13.0563 2.00000
43 -12.9307 2.00000
44 -12.7606 2.00000
45 -12.7277 2.00000
46 -12.6985 2.00000
47 -12.6313 2.00000
48 -12.5188 2.00000
49 -12.4266 2.00000
50 -12.2690 2.00000
51 -12.1592 2.00000
52 -12.1137 2.00000
53 -12.0570 2.00000
54 -11.9781 2.00000
55 -11.9119 2.00000
56 -11.8462 2.00000
57 -11.7969 2.00000
58 -11.7379 2.00000
59 -11.6927 2.00000
60 -11.6046 2.00000
61 -11.5441 2.00000
62 -11.5287 2.00000
63 -11.4996 2.00000
64 -11.4414 2.00000
65 -11.3919 2.00000
66 -11.3031 2.00000
67 -11.2344 2.00000
68 -11.2112 2.00000
69 -11.1450 2.00000
70 -11.0596 2.00000
71 -10.9848 2.00000
72 -10.9171 2.00000
73 -10.8418 2.00000
74 -10.7855 2.00000
75 -10.7490 2.00000
76 -10.6590 2.00000
77 -10.5549 2.00000
78 -10.4643 2.00000
79 -10.4241 2.00000
80 -10.3031 2.00000
81 -10.2803 2.00000
82 -10.2320 2.00000
83 -10.1795 2.00000
84 -10.1593 2.00000
85 -10.1157 2.00000
86 -10.0810 2.00000
87 -10.0455 2.00000
88 -10.0084 2.00000
89 -9.9902 2.00000
90 -9.9592 2.00000
91 -9.8918 2.00000
92 -9.8453 2.00000
93 -9.8135 2.00000
94 -9.7425 2.00000
95 -9.7082 2.00000
96 -9.6707 2.00000
97 -9.6339 2.00000
98 -9.6026 2.00000
99 -9.5473 2.00000
100 -9.5167 2.00000
101 -9.5031 2.00000
102 -9.4757 2.00000
103 -9.4320 2.00000
104 -9.3744 2.00000
105 -9.3205 2.00000
106 -9.2943 2.00000
107 -9.2694 2.00000
108 -9.2122 2.00000
109 -9.1950 2.00000
110 -9.1434 2.00000
111 -9.0978 2.00000
112 -9.0856 2.00000
113 -9.0512 2.00000
114 -9.0322 2.00000
115 -8.9759 2.00000
116 -8.9335 2.00000
117 -8.8798 2.00000
118 -8.8225 2.00000
119 -8.7595 2.00000
120 -8.7439 2.00000
121 -8.6961 2.00000
122 -8.6482 2.00000
123 -8.6168 2.00000
124 -8.5483 2.00000
125 -8.5065 2.00000
126 -8.4838 2.00000
127 -8.4572 2.00000
128 -8.3808 2.00000
129 -8.3629 2.00000
130 -8.3244 2.00000
131 -8.2572 2.00000
132 -8.2223 2.00000
133 -8.1504 2.00000
134 -8.1303 2.00000
135 -8.0935 2.00000
136 -8.0385 2.00000
137 -7.9927 2.00000
138 -7.9746 2.00000
139 -7.9048 2.00000
140 -7.8915 2.00000
141 -7.8681 2.00000
142 -7.8288 2.00000
143 -7.7955 2.00000
144 -7.7463 2.00000
145 -7.6722 2.00000
146 -7.6388 2.00000
147 -7.6002 2.00000
148 -7.5810 2.00000
149 -7.5671 2.00000
150 -7.5509 2.00000
151 -7.5123 2.00000
152 -7.4726 2.00000
153 -7.4513 2.00000
154 -7.4381 2.00000
155 -7.3887 2.00000
156 -7.3432 2.00000
157 -7.3235 2.00000
158 -7.2996 2.00000
159 -7.2787 2.00000
160 -7.2462 2.00000
161 -7.2267 2.00000
162 -7.1744 2.00000
163 -7.1450 2.00000
164 -7.1074 2.00000
165 -7.0913 2.00000
166 -7.0686 2.00000
167 -7.0297 2.00000
168 -6.9702 2.00000
169 -6.9534 2.00000
170 -6.9257 2.00000
171 -6.8976 2.00000
172 -6.8700 2.00000
173 -6.8551 2.00000
174 -6.8494 2.00000
175 -6.8448 2.00000
176 -6.8160 2.00000
177 -6.8086 2.00000
178 -6.7339 2.00000
179 -6.7116 2.00000
180 -6.7014 2.00000
181 -6.6564 2.00000
182 -6.6407 2.00000
183 -6.6214 2.00000
184 -6.5798 2.00000
185 -6.5395 2.00000
186 -6.5127 2.00000
187 -6.4634 2.00000
188 -6.4332 2.00000
189 -6.3599 2.00000
190 -6.3289 2.00000
191 -6.3056 2.00000
192 -6.2605 2.00000
193 -6.2272 2.00000
194 -6.2163 2.00000
195 -6.1575 2.00000
196 -6.1244 2.00000
197 -6.0982 2.00000
198 -6.0840 2.00000
199 -6.0356 2.00000
200 -6.0236 2.00000
201 -5.9985 2.00000
202 -5.9698 2.00000
203 -5.8972 2.00000
204 -5.8581 2.00000
205 -5.8206 2.00000
206 -5.7869 2.00000
207 -5.7661 2.00000
208 -5.7347 2.00000
209 -5.6982 2.00000
210 -5.6465 2.00000
211 -5.5933 2.00000
212 -5.5165 2.00000
213 -5.4771 2.00000
214 -5.4603 2.00000
215 -5.3616 2.00000
216 -5.3317 2.00000
217 -5.2911 2.00000
218 -5.2251 2.00000
219 -5.1982 2.00000
220 -5.1574 2.00000
221 -5.1259 2.00000
222 -5.1133 2.00000
223 -5.0788 2.00000
224 -5.0609 2.00000
225 -5.0548 2.00000
226 -4.9714 2.00000
227 -4.9283 2.00000
228 -4.8757 2.00000
229 -4.8057 2.00000
230 -4.7300 2.00000
231 -4.6977 2.00000
232 -4.6873 2.00000
233 -4.6366 2.00000
234 -4.5796 2.00000
235 -4.5099 2.00000
236 -4.4906 2.00000
237 -4.4691 2.00000
238 -4.3971 2.00000
239 -4.3739 2.00000
240 -4.3218 2.00000
241 -4.2511 2.00000
242 -4.2264 2.00000
243 -4.1484 2.00000
244 -4.1191 2.00000
245 -4.0816 2.00000
246 -4.0207 2.00000
247 -4.0003 2.00000
248 -3.9621 2.00000
249 -3.9081 2.00000
250 -3.8620 2.00000
251 -3.8109 2.00000
252 -3.8005 2.00000
253 -3.6825 2.00000
254 -3.6071 2.00000
255 -3.5951 2.00000
256 -3.5010 2.00000
257 -3.4643 2.00000
258 -3.4163 2.00000
259 -3.3784 2.00000
260 -3.3395 2.00000
261 -3.2939 2.00000
262 -3.2642 2.00000
263 -3.2034 2.00000
264 -3.1777 2.00000
265 -3.0521 2.00000
266 -2.9829 2.00000
267 -2.9414 2.00000
268 -2.9175 2.00000
269 -2.8717 2.00000
270 -2.7920 2.00000
271 -2.7317 2.00002
272 -2.6842 2.00007
273 -2.6612 2.00014
274 -2.6417 2.00025
275 -2.5928 2.00088
276 -2.5676 2.00161
277 -2.5352 2.00331
278 -2.5049 2.00616
279 -2.4689 2.01196
280 -2.4338 2.02107
281 -2.4142 2.02783
282 -2.3543 2.05404
283 -2.3283 2.06469
284 -2.2679 2.06336
285 -2.2423 2.03938
286 -2.1840 1.89208
287 -2.1443 1.69944
288 -2.1204 1.54660
289 -2.0505 0.99158
290 -2.0279 0.80161
291 -1.9958 0.54822
292 -1.9536 0.27104
293 -1.9116 0.08041
294 -1.7465 -0.05304
295 -1.6972 -0.03110
296 -1.6377 -0.01272
297 -1.5512 -0.00230
298 -1.5099 -0.00087
299 -1.4525 -0.00019
300 -1.4310 -0.00010
301 -1.3483 -0.00001
302 -1.3148 -0.00000
303 -1.2518 -0.00000
304 -1.2072 -0.00000
305 -1.1611 -0.00000
306 -1.0965 -0.00000
307 -1.0597 -0.00000
308 -0.9472 -0.00000
309 -0.8803 -0.00000
310 -0.8066 -0.00000
311 -0.7626 -0.00000
312 -0.6997 -0.00000
313 -0.5867 -0.00000
314 -0.5305 -0.00000
315 -0.4526 -0.00000
316 -0.3720 -0.00000
317 -0.3095 -0.00000
318 -0.2621 -0.00000
319 -0.2315 -0.00000
320 -0.1688 -0.00000
321 -0.1080 -0.00000
322 -0.0647 -0.00000
323 -0.0319 -0.00000
324 -0.0002 -0.00000
325 0.0440 -0.00000
326 0.0614 -0.00000
327 0.1349 -0.00000
328 0.1647 -0.00000
329 0.1879 -0.00000
330 0.2430 -0.00000
331 0.2573 -0.00000
332 0.3123 -0.00000
333 0.3802 -0.00000
334 0.3903 -0.00000
335 0.4654 -0.00000
336 0.4886 -0.00000
337 0.5006 -0.00000
338 0.5533 -0.00000
339 0.5858 -0.00000
340 0.6212 -0.00000
341 0.6402 -0.00000
342 0.6556 -0.00000
343 0.6865 -0.00000
344 0.7171 -0.00000
345 0.7380 -0.00000
346 0.7900 -0.00000
347 0.8249 -0.00000
348 0.8592 -0.00000
349 0.8896 -0.00000
350 0.9420 -0.00000
351 0.9825 -0.00000
352 1.0065 -0.00000
353 1.0434 -0.00000
354 1.0639 -0.00000
355 1.1127 -0.00000
356 1.1358 -0.00000
357 1.1586 -0.00000
358 1.2112 -0.00000
359 1.2350 -0.00000
360 1.2906 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.1743 2.00000
3 -24.0697 2.00000
4 -23.7035 2.00000
5 -23.6274 2.00000
6 -23.5809 2.00000
7 -23.5705 2.00000
8 -23.5190 2.00000
9 -23.5008 2.00000
10 -23.4260 2.00000
11 -23.3629 2.00000
12 -23.2245 2.00000
13 -23.0707 2.00000
14 -22.8920 2.00000
15 -22.8073 2.00000
16 -22.7637 2.00000
17 -22.6280 2.00000
18 -22.5973 2.00000
19 -22.5193 2.00000
20 -22.4563 2.00000
21 -22.3549 2.00000
22 -22.2957 2.00000
23 -22.0923 2.00000
24 -22.0581 2.00000
25 -21.8482 2.00000
26 -21.7486 2.00000
27 -21.7310 2.00000
28 -21.6217 2.00000
29 -21.5322 2.00000
30 -21.4234 2.00000
31 -21.3050 2.00000
32 -21.1618 2.00000
33 -21.0912 2.00000
34 -20.9669 2.00000
35 -20.9190 2.00000
36 -20.7839 2.00000
37 -20.7116 2.00000
38 -17.0331 2.00000
39 -14.9950 2.00000
40 -14.4526 2.00000
41 -13.1386 2.00000
42 -12.9982 2.00000
43 -12.9253 2.00000
44 -12.8315 2.00000
45 -12.8006 2.00000
46 -12.6456 2.00000
47 -12.5770 2.00000
48 -12.4668 2.00000
49 -12.4097 2.00000
50 -12.3508 2.00000
51 -12.1538 2.00000
52 -12.1324 2.00000
53 -12.0724 2.00000
54 -11.9383 2.00000
55 -11.8791 2.00000
56 -11.8606 2.00000
57 -11.8060 2.00000
58 -11.7515 2.00000
59 -11.7120 2.00000
60 -11.6278 2.00000
61 -11.5480 2.00000
62 -11.5190 2.00000
63 -11.4766 2.00000
64 -11.4021 2.00000
65 -11.3639 2.00000
66 -11.2803 2.00000
67 -11.2619 2.00000
68 -11.2203 2.00000
69 -11.1747 2.00000
70 -11.1110 2.00000
71 -11.0374 2.00000
72 -10.8642 2.00000
73 -10.8501 2.00000
74 -10.7320 2.00000
75 -10.6774 2.00000
76 -10.5964 2.00000
77 -10.5697 2.00000
78 -10.5329 2.00000
79 -10.4433 2.00000
80 -10.3574 2.00000
81 -10.2787 2.00000
82 -10.2332 2.00000
83 -10.2013 2.00000
84 -10.1678 2.00000
85 -10.1249 2.00000
86 -10.0829 2.00000
87 -10.0725 2.00000
88 -10.0217 2.00000
89 -9.9717 2.00000
90 -9.9049 2.00000
91 -9.8878 2.00000
92 -9.8508 2.00000
93 -9.7942 2.00000
94 -9.7385 2.00000
95 -9.6884 2.00000
96 -9.6601 2.00000
97 -9.6332 2.00000
98 -9.6115 2.00000
99 -9.5594 2.00000
100 -9.5099 2.00000
101 -9.4892 2.00000
102 -9.4708 2.00000
103 -9.4416 2.00000
104 -9.3874 2.00000
105 -9.3067 2.00000
106 -9.2934 2.00000
107 -9.2512 2.00000
108 -9.2103 2.00000
109 -9.2038 2.00000
110 -9.1822 2.00000
111 -9.1026 2.00000
112 -9.0863 2.00000
113 -9.0359 2.00000
114 -9.0168 2.00000
115 -8.9591 2.00000
116 -8.9384 2.00000
117 -8.8710 2.00000
118 -8.8321 2.00000
119 -8.8094 2.00000
120 -8.7208 2.00000
121 -8.7042 2.00000
122 -8.6619 2.00000
123 -8.6181 2.00000
124 -8.5615 2.00000
125 -8.5177 2.00000
126 -8.4957 2.00000
127 -8.4268 2.00000
128 -8.3712 2.00000
129 -8.3389 2.00000
130 -8.2881 2.00000
131 -8.2622 2.00000
132 -8.2092 2.00000
133 -8.1876 2.00000
134 -8.1298 2.00000
135 -8.1030 2.00000
136 -8.0672 2.00000
137 -8.0148 2.00000
138 -7.9592 2.00000
139 -7.9247 2.00000
140 -7.8812 2.00000
141 -7.8518 2.00000
142 -7.8074 2.00000
143 -7.7653 2.00000
144 -7.7466 2.00000
145 -7.6864 2.00000
146 -7.6547 2.00000
147 -7.6259 2.00000
148 -7.5818 2.00000
149 -7.5705 2.00000
150 -7.5475 2.00000
151 -7.5064 2.00000
152 -7.4816 2.00000
153 -7.4467 2.00000
154 -7.4045 2.00000
155 -7.3898 2.00000
156 -7.3410 2.00000
157 -7.3261 2.00000
158 -7.2984 2.00000
159 -7.2719 2.00000
160 -7.2337 2.00000
161 -7.2234 2.00000
162 -7.1642 2.00000
163 -7.1500 2.00000
164 -7.1163 2.00000
165 -7.0761 2.00000
166 -7.0598 2.00000
167 -7.0293 2.00000
168 -7.0103 2.00000
169 -6.9889 2.00000
170 -6.9193 2.00000
171 -6.8894 2.00000
172 -6.8700 2.00000
173 -6.8666 2.00000
174 -6.8551 2.00000
175 -6.8494 2.00000
176 -6.8187 2.00000
177 -6.7932 2.00000
178 -6.7396 2.00000
179 -6.7182 2.00000
180 -6.6962 2.00000
181 -6.6679 2.00000
182 -6.6225 2.00000
183 -6.5931 2.00000
184 -6.5600 2.00000
185 -6.5247 2.00000
186 -6.5109 2.00000
187 -6.4839 2.00000
188 -6.4514 2.00000
189 -6.3547 2.00000
190 -6.3399 2.00000
191 -6.3168 2.00000
192 -6.2619 2.00000
193 -6.2408 2.00000
194 -6.2058 2.00000
195 -6.1551 2.00000
196 -6.1264 2.00000
197 -6.0990 2.00000
198 -6.0799 2.00000
199 -6.0480 2.00000
200 -6.0227 2.00000
201 -5.9828 2.00000
202 -5.9367 2.00000
203 -5.8924 2.00000
204 -5.8732 2.00000
205 -5.8302 2.00000
206 -5.8057 2.00000
207 -5.7761 2.00000
208 -5.7183 2.00000
209 -5.6835 2.00000
210 -5.6430 2.00000
211 -5.6203 2.00000
212 -5.5265 2.00000
213 -5.4936 2.00000
214 -5.4582 2.00000
215 -5.3572 2.00000
216 -5.3216 2.00000
217 -5.2772 2.00000
218 -5.2355 2.00000
219 -5.1886 2.00000
220 -5.1517 2.00000
221 -5.1233 2.00000
222 -5.0977 2.00000
223 -5.0698 2.00000
224 -5.0468 2.00000
225 -5.0119 2.00000
226 -4.9885 2.00000
227 -4.9588 2.00000
228 -4.8503 2.00000
229 -4.7736 2.00000
230 -4.7523 2.00000
231 -4.7174 2.00000
232 -4.6556 2.00000
233 -4.6191 2.00000
234 -4.5746 2.00000
235 -4.5597 2.00000
236 -4.5125 2.00000
237 -4.4624 2.00000
238 -4.4430 2.00000
239 -4.3870 2.00000
240 -4.3594 2.00000
241 -4.2952 2.00000
242 -4.2398 2.00000
243 -4.2150 2.00000
244 -4.1064 2.00000
245 -4.0566 2.00000
246 -4.0042 2.00000
247 -3.9674 2.00000
248 -3.9037 2.00000
249 -3.8740 2.00000
250 -3.8471 2.00000
251 -3.8193 2.00000
252 -3.7098 2.00000
253 -3.6935 2.00000
254 -3.6665 2.00000
255 -3.5686 2.00000
256 -3.4936 2.00000
257 -3.4511 2.00000
258 -3.4244 2.00000
259 -3.3929 2.00000
260 -3.3587 2.00000
261 -3.3324 2.00000
262 -3.2699 2.00000
263 -3.2011 2.00000
264 -3.0992 2.00000
265 -3.0800 2.00000
266 -3.0002 2.00000
267 -2.9764 2.00000
268 -2.9158 2.00000
269 -2.8477 2.00000
270 -2.7775 2.00000
271 -2.7344 2.00002
272 -2.7056 2.00004
273 -2.6652 2.00013
274 -2.6348 2.00030
275 -2.5915 2.00091
276 -2.5825 2.00113
277 -2.5507 2.00236
278 -2.5134 2.00520
279 -2.4833 2.00926
280 -2.4440 2.01802
281 -2.3762 2.04396
282 -2.3323 2.06326
283 -2.2976 2.07091
284 -2.2605 2.05833
285 -2.2385 2.03402
286 -2.2232 2.00696
287 -2.1936 1.92673
288 -2.0849 1.27810
289 -2.0751 1.19765
290 -2.0278 0.80087
291 -1.9824 0.45216
292 -1.8672 -0.02988
293 -1.8232 -0.06853
294 -1.7954 -0.07002
295 -1.7377 -0.04901
296 -1.6327 -0.01166
297 -1.6051 -0.00704
298 -1.5147 -0.00098
299 -1.5033 -0.00074
300 -1.4672 -0.00029
301 -1.4151 -0.00007
302 -1.3083 -0.00000
303 -1.2712 -0.00000
304 -1.2053 -0.00000
305 -1.1072 -0.00000
306 -1.0657 -0.00000
307 -1.0310 -0.00000
308 -0.9305 -0.00000
309 -0.8685 -0.00000
310 -0.8149 -0.00000
311 -0.7072 -0.00000
312 -0.6522 -0.00000
313 -0.5955 -0.00000
314 -0.5463 -0.00000
315 -0.4407 -0.00000
316 -0.3638 -0.00000
317 -0.3415 -0.00000
318 -0.2497 -0.00000
319 -0.2339 -0.00000
320 -0.1843 -0.00000
321 -0.1214 -0.00000
322 -0.0965 -0.00000
323 -0.0402 -0.00000
324 0.0254 -0.00000
325 0.0640 -0.00000
326 0.0913 -0.00000
327 0.1444 -0.00000
328 0.1634 -0.00000
329 0.1942 -0.00000
330 0.2225 -0.00000
331 0.2581 -0.00000
332 0.2839 -0.00000
333 0.3490 -0.00000
334 0.3799 -0.00000
335 0.3980 -0.00000
336 0.4370 -0.00000
337 0.4732 -0.00000
338 0.5450 -0.00000
339 0.5893 -0.00000
340 0.6354 -0.00000
341 0.6578 -0.00000
342 0.6802 -0.00000
343 0.7214 -0.00000
344 0.7475 -0.00000
345 0.7889 -0.00000
346 0.8222 -0.00000
347 0.8402 -0.00000
348 0.8715 -0.00000
349 0.9109 -0.00000
350 0.9499 -0.00000
351 0.9626 -0.00000
352 0.9823 -0.00000
353 1.0428 -0.00000
354 1.0711 -0.00000
355 1.0877 -0.00000
356 1.1326 -0.00000
357 1.1571 -0.00000
358 1.2077 -0.00000
359 1.2503 -0.00000
360 1.2766 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.496 27.208 0.002 0.022 0.002 0.004 0.041 0.004
27.208 37.974 0.003 0.030 0.003 0.005 0.057 0.006
0.002 0.003 4.330 0.000 -0.002 8.077 0.001 -0.003
0.022 0.030 0.000 4.329 0.000 0.001 8.075 0.000
0.002 0.003 -0.002 0.000 4.325 -0.003 0.000 8.069
0.004 0.005 8.077 0.001 -0.003 15.077 0.001 -0.006
0.041 0.057 0.001 8.075 0.000 0.001 15.073 0.001
0.004 0.006 -0.003 0.000 8.069 -0.006 0.001 15.062
total augmentation occupancy for first ion, spin component: 1
6.649 -3.045 -0.876 1.672 -0.016 0.327 -0.641 0.006
-3.045 1.719 0.612 -1.352 0.021 -0.197 0.455 -0.004
-0.876 0.612 2.696 -0.366 -0.355 -0.743 0.114 0.213
1.672 -1.352 -0.366 3.780 -0.255 0.107 -1.096 0.113
-0.016 0.021 -0.355 -0.255 3.247 0.215 0.116 -0.802
0.327 -0.197 -0.743 0.107 0.215 0.226 -0.036 -0.087
-0.641 0.455 0.114 -1.096 0.116 -0.036 0.339 -0.042
0.006 -0.004 0.213 0.113 -0.802 -0.087 -0.042 0.224
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 184548.34733183187.96123************ -67.38728 37.37735 -7.87864
Hartree188789.08068187750.40032************ -116.40499 12.01896 77.07761
E(xc) -2232.94385 -2229.77633 -2229.77648 -1.25416 -0.01272 -0.02603
Local ************************371331.88534 128.61337 -44.90803 -87.40328
n-local 2007.81256 1890.45648 1934.89963 38.99388 -0.45151 -3.44703
augment -163.87505 -151.77088 -169.64262 -5.01458 -0.09366 1.16838
Kinetic 7500.96313 7402.17649 7448.62848 24.95369 0.88522 29.70649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.0847539 -13.0295679 10.2804227 2.4999284 4.8156082 9.1975040
in kB 0.8338395 -2.6597854 2.0985898 0.5103218 0.9830322 1.8775286
external PRESSURE = 0.0908813 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.131E+01 -.478E+02 0.174E+03 0.993E+00 0.471E+02 -.181E+03 -.360E+00 -.685E-01 0.675E+01 0.226E-04 0.139E-03 -.264E-03
-.196E+02 0.235E+02 0.162E+03 0.193E+02 -.214E+02 -.170E+03 -.293E-01 -.318E+01 0.772E+01 0.530E-04 0.111E-03 -.332E-03
0.129E+01 -.479E+01 0.411E+03 -.119E+01 0.478E+01 -.413E+03 -.472E-01 -.166E-01 0.162E+01 0.188E-04 0.157E-03 -.297E-04
0.269E+01 -.283E+01 0.413E+03 -.277E+01 0.309E+01 -.414E+03 0.125E+00 -.925E-01 0.130E+01 -.139E-04 0.156E-03 -.427E-04
-.475E+00 0.137E+01 0.295E+03 0.810E+00 -.125E+01 -.295E+03 -.667E-02 -.612E+00 -.415E+00 0.322E-05 0.120E-03 -.153E-03
0.892E+01 -.800E+01 0.166E+03 -.982E+01 0.972E+01 -.174E+03 0.953E+00 -.313E+01 0.644E+01 0.221E-05 0.941E-04 -.155E-03
0.125E+01 -.296E+01 0.520E+03 -.128E+01 0.293E+01 -.522E+03 0.408E-01 0.274E-01 0.257E+01 0.228E-05 0.158E-03 0.144E-04
0.324E+01 -.767E+02 0.193E+03 -.311E+01 0.744E+02 -.199E+03 0.253E+00 0.353E+01 0.494E+01 -.622E-04 -.882E-04 -.206E-03
-.669E+01 -.128E+01 0.427E+03 0.665E+01 0.114E+01 -.429E+03 0.125E+00 0.236E+00 0.155E+01 -.177E-04 -.568E-04 0.613E-05
0.240E+01 -.437E+01 0.417E+03 -.222E+01 0.416E+01 -.419E+03 -.160E+00 0.270E+00 0.111E+01 0.242E-05 0.272E-04 -.115E-04
-.457E+01 -.107E+02 0.292E+03 0.342E+01 0.101E+02 -.291E+03 0.112E+01 0.406E+00 -.104E-01 0.186E-05 0.843E-04 -.708E-04
0.820E+01 -.684E+01 0.177E+03 -.786E+01 0.576E+01 -.183E+03 -.684E+00 0.116E+01 0.504E+01 0.125E-04 -.121E-03 -.264E-04
-.177E+01 -.227E+01 0.525E+03 0.208E+01 0.200E+01 -.528E+03 -.226E+00 0.125E+00 0.235E+01 -.319E-05 -.261E-04 -.492E-05
-.461E+02 0.247E+02 0.224E+03 0.459E+02 -.253E+02 -.232E+03 -.133E+00 0.371E+00 0.835E+01 -.722E-04 -.170E-03 0.156E-04
-.287E+01 0.630E+01 0.428E+03 0.280E+01 -.625E+01 -.429E+03 -.125E+00 -.308E+00 0.715E+00 -.268E-04 -.171E-03 -.433E-04
-.597E+01 0.384E+01 0.415E+03 0.620E+01 -.400E+01 -.417E+03 -.270E+00 0.624E-01 0.130E+01 -.196E-04 -.176E-03 -.364E-04
-.187E+02 0.688E+01 0.301E+03 0.183E+02 -.701E+01 -.301E+03 0.469E+00 0.265E+00 0.431E-01 -.170E-04 -.134E-03 -.290E-04
-.488E+02 -.518E+01 0.197E+03 0.482E+02 0.286E+01 -.202E+03 0.130E-01 0.292E+01 0.375E+01 -.887E-04 -.357E-04 -.586E-04
-.359E+01 0.356E+01 0.526E+03 0.351E+01 -.389E+01 -.529E+03 0.309E-01 0.325E+00 0.241E+01 -.218E-04 -.173E-03 0.302E-04
-.394E+01 0.651E+02 0.176E+03 0.442E+01 -.636E+02 -.186E+03 -.510E+00 0.619E-01 0.104E+02 0.318E-04 0.111E-03 -.102E-03
0.828E+00 0.232E+01 0.413E+03 -.890E+00 -.228E+01 -.415E+03 -.159E+00 -.310E+00 0.139E+01 0.700E-05 0.657E-04 -.790E-04
-.301E+01 0.768E+01 0.412E+03 0.299E+01 -.717E+01 -.413E+03 0.176E+00 -.389E+00 0.986E+00 -.315E-05 0.169E-04 -.620E-04
-.718E+01 0.199E+02 0.311E+03 0.711E+01 -.198E+02 -.309E+03 0.356E+00 -.395E+00 -.231E+01 -.211E-04 -.493E-04 -.837E-04
-.512E+00 0.371E+01 0.520E+03 0.509E+00 -.320E+01 -.523E+03 0.298E-01 -.552E+00 0.263E+01 -.203E-05 0.524E-04 0.428E-04
-.444E+01 -.521E+01 0.412E+03 0.453E+01 0.481E+01 -.414E+03 0.234E-02 0.417E+00 0.146E+01 0.111E-04 0.151E-03 -.530E-04
-.639E+01 -.740E+01 0.286E+03 0.587E+01 0.719E+01 -.287E+03 0.303E+00 0.796E+00 0.113E+01 -.169E-05 0.110E-03 -.127E-03
0.327E+01 -.552E+00 0.406E+03 -.311E+01 0.378E+00 -.407E+03 -.207E+00 0.134E+00 0.942E+00 0.659E-05 0.104E-03 -.705E-04
-.993E+01 -.283E+02 0.174E+03 0.105E+02 0.266E+02 -.180E+03 -.200E+01 0.207E+01 0.503E+01 -.495E-04 0.165E-03 -.146E-03
-.937E+00 -.200E+01 0.517E+03 0.122E+01 0.156E+01 -.519E+03 -.251E+00 0.408E+00 0.235E+01 -.151E-05 0.135E-03 0.212E-04
0.296E+02 -.222E+02 0.161E+03 -.275E+02 0.220E+02 -.171E+03 -.143E+01 0.924E+00 0.107E+02 0.200E-04 0.759E-04 -.171E-03
-.285E+00 -.291E+01 0.520E+03 0.304E+00 0.292E+01 -.523E+03 -.513E-01 -.305E-02 0.281E+01 0.660E-06 0.149E-03 0.835E-05
0.322E+01 -.948E+01 0.426E+03 -.322E+01 0.928E+01 -.427E+03 -.197E-01 0.987E-01 0.144E+01 0.899E-05 0.730E-04 -.150E-04
0.881E+01 -.154E+02 0.297E+03 -.864E+01 0.154E+02 -.297E+03 -.334E+00 0.123E+00 0.926E+00 0.236E-05 0.114E-03 -.869E-04
-.467E+01 -.109E+02 0.417E+03 0.473E+01 0.106E+02 -.417E+03 -.150E+00 0.225E+00 0.745E+00 -.128E-04 0.110E-03 -.593E-05
-.118E+02 -.900E+01 0.299E+03 0.109E+02 0.863E+01 -.298E+03 0.100E+01 0.375E+00 -.800E+00 0.345E-05 0.134E-03 -.826E-04
-.569E+01 -.259E+02 0.204E+03 0.566E+01 0.245E+02 -.210E+03 -.321E+00 0.885E+00 0.527E+01 -.422E-04 0.117E-04 -.634E-04
-.618E+00 -.659E+01 0.526E+03 0.777E+00 0.614E+01 -.529E+03 -.124E+00 0.454E+00 0.249E+01 -.189E-05 0.848E-04 -.773E-06
0.243E+01 0.223E+02 0.208E+03 -.466E+01 -.207E+02 -.214E+03 0.178E+01 -.910E+00 0.687E+01 0.215E-05 -.218E-03 0.405E-04
0.295E+01 -.397E+01 0.525E+03 -.296E+01 0.384E+01 -.528E+03 -.391E-01 0.171E+00 0.264E+01 0.109E-04 0.498E-04 -.731E-05
0.478E+01 0.462E+01 0.417E+03 -.494E+01 -.449E+01 -.418E+03 0.146E-01 -.252E+00 0.143E+01 0.153E-05 -.167E-03 -.879E-05
0.151E+02 0.461E+01 0.306E+03 -.133E+02 -.371E+01 -.305E+03 -.183E+01 -.640E+00 -.836E+00 0.161E-04 -.115E-03 0.562E-05
0.392E+01 0.216E+01 0.431E+03 -.388E+01 -.167E+01 -.432E+03 0.525E-01 -.391E+00 0.995E+00 0.894E-05 -.122E-03 0.527E-05
0.299E+01 -.172E+01 0.325E+03 -.312E+01 0.159E+01 -.324E+03 0.459E+00 -.528E+00 -.172E+01 0.274E-04 -.392E-04 -.173E-04
0.207E+02 -.208E+01 0.195E+03 -.222E+02 0.508E+01 -.201E+03 0.121E+01 -.517E+01 0.220E+01 0.252E-04 -.155E-03 0.417E-04
0.349E+01 0.191E+01 0.528E+03 -.343E+01 -.195E+01 -.530E+03 -.276E-01 -.145E-01 0.241E+01 0.175E-04 -.143E-03 0.196E-04
0.932E+01 0.222E+01 0.204E+03 -.908E+01 -.160E+00 -.209E+03 -.451E+00 -.351E+01 0.472E+01 0.496E-04 -.354E-05 0.724E-05
-.545E-01 0.261E+01 0.522E+03 0.743E-01 -.265E+01 -.525E+03 -.659E-01 0.156E+00 0.274E+01 -.686E-05 -.163E-03 0.208E-04
-.932E+00 0.609E+01 0.411E+03 0.991E+00 -.633E+01 -.413E+03 -.369E-01 0.312E+00 0.161E+01 -.174E-04 -.664E-04 -.772E-04
-.157E+01 0.291E+01 0.293E+03 0.223E+01 -.261E+01 -.293E+03 -.810E+00 0.341E+00 0.174E+00 -.200E-04 -.107E-03 -.937E-04
0.733E+01 0.702E+01 0.417E+03 -.742E+01 -.691E+01 -.418E+03 0.471E-01 -.942E-01 0.130E+01 0.499E-04 -.108E-03 -.720E-04
0.873E+01 0.387E+01 0.296E+03 -.914E+01 -.414E+01 -.295E+03 0.465E+00 0.126E-01 -.250E+00 0.149E-04 -.137E-03 -.346E-04
-.793E+01 -.691E+01 0.164E+03 0.713E+01 0.731E+01 -.172E+03 0.683E+00 -.285E+00 0.644E+01 -.471E-05 0.581E-04 -.225E-03
0.145E+01 0.397E+01 0.520E+03 -.147E+01 -.409E+01 -.522E+03 0.603E-01 0.738E-02 0.268E+01 0.129E-04 -.874E-04 0.402E-04
0.136E+02 0.367E+02 0.165E+03 -.116E+02 -.357E+02 -.171E+03 -.104E+01 -.129E+01 0.545E+01 -.134E-04 0.440E-04 -.136E-03
-.190E+01 0.421E+01 0.519E+03 0.196E+01 -.418E+01 -.522E+03 -.136E+00 0.263E-01 0.277E+01 -.158E-04 -.299E-04 0.323E-04
-.964E+00 0.966E+01 0.286E+03 0.218E+00 -.999E+01 -.285E+03 0.704E+00 0.101E+00 -.455E+00 -.157E-04 0.233E-04 -.145E-03
0.183E+01 0.113E+01 0.519E+03 -.200E+01 -.836E+00 -.521E+03 0.141E+00 -.262E+00 0.237E+01 0.739E-05 0.781E-04 0.300E-04
0.138E+02 -.589E+01 0.292E+03 -.122E+02 0.686E+01 -.292E+03 -.165E+01 -.380E+00 -.334E+00 -.120E-04 0.151E-03 -.149E-03
-.125E+01 -.551E+01 0.520E+03 0.115E+01 0.542E+01 -.523E+03 0.115E-01 0.136E+00 0.260E+01 -.384E-05 0.136E-03 0.146E-05
-.446E+01 -.235E+02 0.313E+03 0.451E+01 0.236E+02 -.313E+03 -.651E+00 0.952E+00 -.724E+00 -.697E-05 0.247E-04 -.262E-04
-.178E+01 -.504E+00 0.530E+03 0.178E+01 0.738E+00 -.533E+03 -.590E-01 -.185E+00 0.289E+01 -.102E-04 -.861E-04 0.120E-04
0.784E+01 0.115E+02 0.324E+03 -.594E+01 -.111E+02 -.324E+03 -.170E+01 -.436E+00 -.960E-01 0.966E-05 -.169E-03 -.896E-05
0.213E+01 0.536E+01 0.527E+03 -.212E+01 -.475E+01 -.529E+03 -.116E-01 -.531E+00 0.213E+01 0.168E-04 -.141E-03 0.411E-04
0.138E+02 0.118E+02 0.295E+03 -.121E+02 -.111E+02 -.295E+03 -.154E+01 -.834E+00 0.112E+00 0.266E-04 0.111E-04 -.148E-03
-.212E+02 0.436E+02 -.388E+03 0.206E+02 -.643E+02 0.399E+03 0.571E+00 0.207E+02 -.115E+02 -.714E-04 0.250E-03 -.185E-03
0.505E+02 -.275E+02 -.533E+03 -.725E+02 0.364E+02 0.526E+03 0.226E+02 -.854E+01 0.790E+01 -.251E-03 0.108E-03 -.150E-03
-.482E+02 0.378E+02 -.327E+03 0.574E+02 -.445E+02 0.337E+03 -.903E+01 0.686E+01 -.100E+02 -.779E-04 0.114E-04 -.275E-03
0.531E+02 0.675E+02 -.160E+03 -.622E+02 -.712E+02 0.154E+03 0.922E+01 0.342E+01 0.477E+01 0.125E-04 0.446E-04 -.252E-03
-.393E+01 0.117E+02 -.426E+03 0.102E+02 -.859E+01 0.439E+03 -.545E+01 -.334E+01 -.129E+02 -.149E-03 0.108E-03 -.399E-03
-.398E+02 0.762E+02 -.514E+03 0.452E+02 -.933E+02 0.509E+03 -.498E+01 0.169E+02 0.663E+01 -.522E-05 -.153E-03 -.769E-04
0.249E+02 0.113E+01 -.363E+03 -.350E+02 -.214E+01 0.375E+03 0.999E+01 0.119E+01 -.123E+02 0.793E-04 -.203E-03 -.213E-03
-.501E+02 -.610E+02 -.265E+03 0.689E+02 0.770E+02 0.270E+03 -.189E+02 -.161E+02 -.519E+01 0.194E-03 0.170E-04 -.127E-03
-.226E+02 0.750E+02 -.560E+02 0.220E+02 -.100E+03 0.507E+02 0.766E+00 0.241E+02 0.624E+01 0.511E-05 -.118E-03 -.245E-03
-.975E+01 -.829E+02 -.357E+03 0.357E+01 0.916E+02 0.363E+03 0.641E+01 -.913E+01 -.615E+01 0.608E-04 -.374E-05 -.255E-03
-.269E+02 -.611E+02 -.435E+03 0.405E+02 0.718E+02 0.422E+03 -.135E+02 -.108E+02 0.138E+02 0.598E-04 -.985E-04 -.952E-04
0.118E+01 0.155E+02 -.187E+03 0.192E+00 -.195E+02 0.184E+03 -.104E+01 0.442E+01 0.274E+01 -.184E-04 0.125E-03 -.278E-03
0.253E+02 -.404E+02 -.168E+03 -.305E+02 0.461E+02 0.166E+03 0.545E+01 -.574E+01 0.161E+01 0.624E-05 0.522E-04 -.167E-03
-.197E+02 -.467E+02 -.307E+03 0.231E+02 0.507E+02 0.309E+03 -.399E+01 -.413E+01 -.159E+01 0.904E-04 0.930E-04 -.165E-03
-.476E+02 -.919E+02 -.495E+03 0.611E+02 0.104E+03 0.490E+03 -.133E+02 -.118E+02 0.565E+01 -.872E-04 0.405E-04 -.982E-04
-.187E+02 0.480E+02 -.107E+03 0.198E+02 -.682E+02 0.104E+03 -.149E+01 0.207E+02 0.265E+01 0.361E-04 0.180E-03 -.266E-03
0.419E+02 0.605E+01 -.512E+03 -.560E+02 0.234E+01 0.508E+03 0.138E+02 -.857E+01 0.534E+01 0.384E-04 0.990E-04 -.156E-03
-.300E+02 -.587E+02 -.256E+03 0.447E+02 0.643E+02 0.246E+03 -.142E+02 -.548E+01 0.102E+02 0.749E-04 0.190E-03 -.222E-03
-.543E+02 0.767E+02 -.327E+03 0.647E+02 -.908E+02 0.321E+03 -.107E+02 0.144E+02 0.637E+01 0.956E-04 0.496E-04 -.359E-03
0.424E+02 0.358E+00 -.125E+03 -.612E+02 0.903E+01 0.118E+03 0.195E+02 -.952E+01 0.675E+01 -.156E-03 -.526E-04 -.301E-03
-.531E+02 0.565E+02 -.230E+03 0.641E+02 -.712E+02 0.233E+03 -.109E+02 0.145E+02 -.294E+01 -.702E-04 -.364E-04 -.269E-03
0.684E+02 0.624E+02 -.910E+02 -.746E+02 -.693E+02 0.883E+02 0.580E+01 0.713E+01 0.336E+01 -.634E-04 -.259E-03 -.124E-04
-.253E+02 -.232E+02 -.127E+03 0.252E+02 0.913E+01 0.128E+03 0.393E+00 0.144E+02 -.108E+01 -.250E-04 -.969E-04 -.231E-03
-.145E+03 -.275E+02 -.281E+03 0.165E+03 0.389E+02 0.281E+03 -.209E+02 -.109E+02 -.585E+00 -.531E-04 -.286E-03 -.148E-03
-.922E+01 0.587E+02 -.479E+03 0.744E+01 -.759E+02 0.469E+03 0.237E+01 0.177E+02 0.108E+02 0.728E-05 0.748E-04 -.210E-03
0.852E+02 0.120E+02 -.387E+03 -.102E+03 -.536E+01 0.407E+03 0.176E+02 -.684E+01 -.206E+02 -.714E-04 -.236E-04 0.815E-04
0.488E+02 0.929E+02 -.216E+03 -.506E+02 -.112E+03 0.216E+03 0.252E+01 0.194E+02 0.505E+00 0.710E-04 -.371E-03 -.388E-04
0.634E+02 -.827E+02 -.888E+02 -.762E+02 0.949E+02 0.888E+02 0.129E+02 -.123E+02 -.429E+00 0.655E-04 -.431E-04 -.148E-03
-.167E+02 -.240E+02 -.290E+03 0.265E+02 0.361E+02 0.280E+03 -.972E+01 -.120E+02 0.917E+01 0.513E-05 -.216E-03 -.744E-04
0.305E+02 0.195E+02 -.446E+03 -.333E+02 -.343E+02 0.459E+03 0.195E+01 0.146E+02 -.127E+02 0.350E-04 0.140E-03 -.156E-03
0.365E+02 -.257E+02 -.397E+03 -.528E+02 0.338E+02 0.384E+03 0.162E+02 -.764E+01 0.136E+02 0.104E-03 0.101E-03 -.177E-03
0.344E+01 -.509E+02 -.407E+03 0.854E+01 0.565E+02 0.401E+03 -.113E+02 -.591E+01 0.569E+01 -.203E-04 0.814E-04 -.147E-03
-.207E+01 -.232E+02 -.117E+03 0.637E+00 0.356E+02 0.114E+03 0.126E+01 -.119E+02 0.336E+01 -.196E-04 0.102E-03 -.448E-03
0.616E+02 0.456E+02 -.366E+03 -.771E+02 -.375E+02 0.360E+03 0.160E+02 -.780E+01 0.638E+01 0.549E-04 0.119E-03 -.384E-03
0.791E+01 -.480E+02 -.382E+03 -.259E+01 0.601E+02 0.389E+03 -.551E+01 -.121E+02 -.759E+01 0.340E-04 0.767E-04 -.350E-03
-.354E+01 -.169E+02 0.126E+02 0.103E+02 0.266E+02 -.172E+02 -.750E+01 -.914E+01 0.471E+01 0.426E-04 -.132E-04 -.306E-03
-.541E+02 0.182E+03 -.657E+03 0.557E+02 -.211E+03 0.646E+03 -.121E+01 0.297E+02 0.107E+02 -.115E-03 -.584E-03 -.835E-04
0.242E+02 -.202E+01 -.313E+03 -.238E+02 0.266E+01 0.313E+03 -.190E+01 0.369E+00 0.831E+00 -.533E-04 0.196E-04 -.125E-03
-.268E+02 -.142E+02 -.368E+03 0.247E+02 0.944E+01 0.363E+03 0.182E+01 0.510E+01 0.483E+01 0.638E-04 -.107E-03 -.117E-03
0.112E+02 -.102E+02 -.377E+03 -.797E+01 0.730E+01 0.373E+03 -.270E+01 0.312E+01 0.402E+01 -.146E-05 -.833E-04 -.530E-04
-.174E+02 0.186E+02 -.351E+03 0.175E+02 -.160E+02 0.349E+03 0.548E-01 -.213E+01 0.294E+01 -.107E-03 0.119E-03 -.819E-05
0.201E+02 -.313E+02 -.375E+03 -.149E+02 0.302E+02 0.371E+03 -.524E+01 0.125E+01 0.497E+01 -.315E-04 0.261E-04 -.687E-04
0.412E+01 -.923E+01 -.402E+03 -.618E+01 0.104E+02 0.401E+03 0.231E+01 -.117E+01 0.666E+00 0.114E-04 0.130E-03 -.403E-04
0.734E+01 0.181E+02 -.283E+03 -.420E+01 -.150E+02 0.280E+03 -.294E+01 -.324E+01 0.331E+01 0.886E-04 0.680E-04 -.797E-04
-.156E+02 -.163E+02 -.409E+03 0.145E+02 0.139E+02 0.406E+03 0.134E+01 0.267E+01 0.257E+01 0.611E-05 0.102E-04 -.140E-03
0.139E+01 0.114E+02 -.362E+03 -.160E+01 -.122E+02 0.363E+03 -.132E+00 0.930E+00 -.244E+00 -.205E-04 0.186E-04 -.196E-03
0.116E+02 0.460E+02 -.325E+03 -.317E+01 -.465E+02 0.317E+03 -.875E+01 0.262E+00 0.784E+01 -.541E-04 -.607E-04 -.100E-03
-.329E+02 -.800E+02 -.283E+03 0.350E+02 0.758E+02 0.284E+03 -.131E+01 0.321E+01 -.928E+00 -.738E-04 -.231E-03 -.213E-04
-.410E+02 0.166E+02 -.304E+03 0.392E+02 -.135E+02 0.305E+03 0.166E+01 -.308E+01 -.814E+00 0.113E-04 -.491E-04 -.110E-03
-.233E+02 0.123E+02 -.314E+03 0.192E+02 -.185E+02 0.311E+03 0.377E+01 0.598E+01 0.288E+01 -.968E-05 0.328E-04 -.154E-03
0.374E+02 0.149E+02 -.199E+03 -.365E+02 -.131E+02 0.206E+03 -.912E+00 -.199E+01 -.819E+01 -.131E-04 -.122E-03 -.243E-04
0.393E+02 -.362E+02 -.404E+03 -.384E+02 0.374E+02 0.405E+03 -.130E+01 -.147E+01 0.308E+00 0.133E-04 -.159E-03 -.334E-04
0.142E+02 0.422E+00 -.293E+03 -.151E+02 0.627E+00 0.292E+03 0.608E+00 -.993E+00 0.990E+00 0.605E-04 -.386E-04 -.522E-04
-.269E+01 -.139E+02 -.373E+03 0.409E+01 0.165E+02 0.365E+03 -.119E+01 -.198E+01 0.914E+01 -.102E-04 0.696E-04 -.769E-05
-.227E+02 -.192E+00 -.404E+03 0.216E+02 -.277E+01 0.403E+03 0.136E+01 0.289E+01 0.128E+01 0.292E-04 0.156E-04 -.126E-04
0.101E+02 0.312E+02 -.300E+03 -.114E+02 -.276E+02 0.300E+03 0.144E+01 -.446E+01 0.386E+00 0.306E-04 0.914E-04 -.140E-03
0.254E+01 -.148E+01 -.426E+03 -.396E+01 0.500E+01 0.422E+03 0.139E+01 -.383E+01 0.479E+01 0.388E-04 0.552E-04 -.178E-03
-.283E+02 0.168E+01 -.377E+03 0.273E+02 -.422E+01 0.374E+03 0.897E+00 0.204E+01 0.300E+01 -.103E-03 0.117E-04 -.804E-04
0.282E+02 0.714E+01 -.413E+03 -.248E+02 -.927E+01 0.410E+03 -.343E+01 0.246E+01 0.297E+01 0.600E-04 0.600E-04 -.117E-03
-.465E+01 0.179E+02 -.371E+03 0.582E+01 -.134E+02 0.367E+03 -.112E+01 -.445E+01 0.432E+01 0.111E-03 -.144E-03 -.739E-04
0.444E+01 -.123E+02 -.329E+03 -.777E+01 0.149E+02 0.329E+03 0.347E+01 -.334E+01 -.134E+00 0.584E-04 0.529E-04 0.321E-04
-.473E+01 -.297E+00 -.262E+03 0.474E+01 0.291E+00 0.262E+03 -.138E-01 0.603E-02 -.135E+00 0.199E-03 0.144E-03 0.688E-04
0.134E+03 -.131E+02 -.575E+03 -.134E+03 0.123E+02 0.574E+03 0.219E+00 0.755E+00 0.399E+00 -.165E-03 -.259E-03 0.108E-03
0.122E+02 -.702E+02 -.559E+03 -.131E+02 0.717E+02 0.565E+03 0.214E+01 -.298E+01 -.431E+01 -.689E-05 -.415E-03 -.112E-03
-.858E+02 0.133E+02 -.617E+03 0.837E+02 -.131E+02 0.617E+03 -.169E+01 0.763E+00 0.152E+01 0.181E-04 -.238E-03 0.133E-03
0.436E+02 -.299E+02 -.667E+02 -.482E+02 0.329E+02 0.668E+02 0.460E+01 -.300E+01 -.126E+00 0.862E-05 0.454E-04 0.146E-04
0.988E+01 0.505E+02 -.769E+02 -.110E+02 -.556E+02 0.786E+02 0.111E+01 0.512E+01 -.168E+01 0.353E-04 0.676E-05 0.410E-04
-.213E+02 0.126E+01 -.301E+02 0.233E+02 -.140E+01 0.250E+02 -.197E+01 0.139E+00 0.511E+01 0.689E-04 0.496E-04 -.150E-04
0.484E+02 0.505E+02 -.148E+03 -.504E+02 -.546E+02 0.148E+03 0.275E+01 0.434E+01 -.857E+00 -.235E-04 -.369E-04 0.214E-04
0.528E+02 -.376E+02 -.112E+03 -.562E+02 0.406E+02 0.109E+03 0.335E+01 -.290E+01 0.321E+01 -.420E-04 -.554E-04 0.141E-04
0.207E+02 -.377E+02 -.183E+03 -.205E+02 0.406E+02 0.188E+03 -.181E+00 -.293E+01 -.481E+01 -.399E-04 -.445E-04 0.431E-04
-.150E+02 -.773E+02 -.119E+03 0.163E+02 0.837E+02 0.117E+03 -.127E+01 -.527E+01 0.152E+01 -.818E-05 -.451E-04 -.718E-05
0.276E+02 0.129E+02 -.118E+03 -.276E+02 -.135E+02 0.121E+03 -.332E+00 0.723E+00 -.259E+01 0.242E-05 -.501E-04 -.660E-07
-.369E+02 -.222E+02 -.881E+02 0.407E+02 0.244E+02 0.915E+02 -.374E+01 -.225E+01 -.336E+01 0.738E-04 0.385E-04 0.216E-04
-.256E+02 -.493E+02 -.165E+03 0.265E+02 0.533E+02 0.168E+03 -.117E+01 -.429E+01 -.292E+01 -.131E-05 -.446E-04 0.255E-04
0.133E+02 0.454E+02 -.171E+03 -.148E+02 -.477E+02 0.173E+03 0.224E+01 0.313E+01 -.287E+01 -.212E-04 -.144E-04 -.138E-04
-.702E+02 0.274E+02 -.129E+03 0.789E+02 -.315E+02 0.126E+03 -.604E+01 0.277E+01 0.198E+01 -.417E-04 -.268E-04 0.161E-04
-----------------------------------------------------------------------------------------------
0.160E+02 -.268E+02 -.240E+03 0.256E-12 -.604E-13 -.466E-11 -.161E+02 0.269E+02 0.240E+03 -.203E-04 -.162E-02 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.671072 -0.725611 -0.310220
-2.39143 18.28492 10.79530 -0.367253 -1.136179 -0.430464
8.90215 15.88120 8.06106 0.048607 -0.025816 0.054421
0.13751 17.08306 8.06106 0.045631 0.174289 0.021833
-0.53805 18.88584 9.42818 0.329101 -0.498253 -0.034005
-1.04031 14.67935 10.79530 0.059715 -1.418325 -1.296515
-1.71587 16.48213 6.69394 0.012819 -0.007844 -0.095206
7.72433 13.47749 10.79530 0.385301 1.191884 -0.987793
6.54652 11.07378 8.06106 0.079372 0.097048 0.082546
10.25328 12.27563 8.06106 0.021041 0.066245 -0.107169
9.57771 14.07842 9.42818 -0.026771 -0.247380 0.361318
9.07546 9.87192 10.79530 -0.338752 0.078308 -1.118131
8.39990 11.67470 6.69394 0.084478 -0.140465 -0.040637
5.36870 8.67006 10.79530 -0.375427 -0.135934 0.262323
4.19088 6.26635 8.06106 -0.194089 -0.262233 -0.147201
7.89764 7.46821 8.06106 -0.038911 -0.094565 0.038114
7.22208 9.27099 9.42818 0.058484 0.127631 0.348233
6.71982 5.06449 10.79530 -0.616770 0.594787 -1.279873
6.04426 6.86728 6.69394 -0.049338 -0.010693 0.005757
3.01306 3.86264 10.79530 -0.031553 1.616646 0.895702
1.83524 1.45892 8.06106 -0.220037 -0.271606 0.054239
5.54200 2.66078 8.06106 0.155898 0.118401 -0.003801
4.86644 4.46357 9.42818 0.294860 -0.321869 -0.484342
3.68862 2.05985 6.69394 0.028427 -0.046271 -0.032895
3.84427 18.28492 8.06106 0.089356 0.015820 0.021818
6.21756 0.85800 9.42818 -0.211755 0.590056 0.394483
10.59988 0.25707 8.06106 -0.051965 -0.039671 -0.163967
6.37321 17.08306 10.79530 -1.377616 0.425095 -0.996765
5.69765 18.88584 6.69394 0.031811 -0.040998 -0.025677
2.66645 15.88120 10.79530 0.652367 0.648349 0.717051
1.99089 17.68399 6.69394 -0.031319 0.002845 -0.166392
1.48863 13.47749 8.06106 -0.017736 -0.107953 0.058055
0.81307 15.28027 9.42818 -0.164786 0.140372 0.340454
5.19539 14.67935 8.06106 -0.090352 -0.067975 -0.074463
4.51983 16.48213 9.42818 0.071971 0.004890 -0.083481
4.01758 12.27563 10.79530 -0.353088 -0.529618 -0.406384
3.34201 14.07842 6.69394 0.036000 0.006435 -0.094016
0.31082 11.07378 10.79530 -0.456710 0.688491 0.711569
-0.36475 12.87656 6.69394 -0.044007 0.042274 -0.112520
-0.86700 8.67006 8.06106 -0.141077 -0.120839 0.032495
-1.54256 10.47285 9.42818 -0.065075 0.255121 -0.010748
2.83976 9.87192 8.06106 0.097661 0.097043 0.048025
2.16420 11.67470 9.42818 0.335599 -0.659930 -0.430655
1.66194 7.46821 10.79530 -0.250221 -2.177531 -3.453185
0.98638 9.27099 6.69394 0.029100 -0.054398 -0.028228
10.42658 6.26635 10.79530 -0.215567 -1.457174 -0.135265
9.75102 8.06914 6.69394 -0.045021 0.111390 -0.137377
9.24876 3.86264 8.06106 0.023226 0.066549 0.043147
8.57320 5.66542 9.42818 -0.154742 0.634964 0.425423
0.48412 5.06449 8.06106 -0.039019 0.010860 -0.020074
-0.19144 6.86728 9.42818 0.061500 -0.259556 0.366391
11.77770 2.66078 10.79530 -0.117702 0.121918 -1.308321
11.10214 4.46357 6.69394 0.043968 -0.111858 -0.122405
8.07094 1.45892 10.79530 0.901309 -0.335929 -1.121939
7.39538 3.26171 6.69394 -0.073052 0.056492 -0.156632
9.92432 2.05985 9.42818 -0.041053 -0.230641 0.242452
-0.01814 0.85800 6.69394 -0.031629 0.034892 -0.105678
8.22659 17.68399 9.42818 0.011675 0.587441 0.035472
7.04877 15.28027 6.69394 -0.088451 0.052997 -0.071764
5.87095 12.87656 9.42818 -0.596283 1.085034 -0.167108
4.69314 10.47285 6.69394 -0.061752 0.048576 -0.166994
3.51532 8.06914 9.42818 0.194785 -0.116901 -0.464882
2.33750 5.66542 6.69394 0.001180 0.082872 -0.016025
1.15968 3.26171 9.42818 0.145765 -0.142571 0.206408
6.53595 16.46740 12.36887 -0.065780 0.014865 -0.175110
7.60241 19.00171 12.87786 0.595773 0.294391 1.119303
8.71043 2.04803 12.22288 0.124573 0.224481 0.402056
10.07230 4.83383 11.90067 0.176154 -0.309707 -0.492106
11.40873 2.43497 12.45861 0.835375 -0.269383 -0.387774
8.10655 6.84632 12.96489 0.415373 -0.195406 0.874353
9.25927 9.40268 12.40542 -0.102222 0.173982 -0.023275
10.76132 7.18768 12.16423 -0.056182 -0.168002 -0.255921
7.54921 12.02546 11.58926 0.094561 -1.196614 0.948114
8.34063 14.24803 12.28550 0.224629 -0.403613 -0.168707
10.04937 11.97965 12.62936 0.037962 -0.148211 0.923093
9.38618 17.02967 11.86863 0.338302 0.421860 -0.229379
3.12514 13.29811 11.84405 0.242028 -0.039292 -0.078480
3.78133 15.79497 12.15677 -0.503274 -0.092923 -0.338494
5.59541 13.59412 12.73774 0.192611 0.166325 0.481619
2.04825 18.09993 11.64668 -0.388175 0.532457 -0.167436
6.30936 1.38582 12.76777 -0.224397 -0.184324 0.544415
4.85405 18.29095 12.10955 0.419532 0.126641 -0.011652
4.22952 3.69169 12.24744 -0.209934 0.317279 0.055469
5.70187 6.13037 11.81143 0.724219 -0.129460 0.198658
6.94600 3.94737 11.99922 0.100189 -0.139256 0.527508
4.01210 8.84550 11.88967 -0.364825 0.180019 0.689367
4.76063 11.15306 11.83650 0.299497 0.361600 0.181352
6.35244 8.78513 12.35448 -1.099909 0.437108 -0.706811
-0.01564 5.11761 12.76390 0.586797 0.468008 0.899557
1.35123 7.64796 12.41495 0.319203 -0.233235 0.137765
-0.51832 10.11402 12.00577 0.709224 0.469626 0.182901
0.19812 12.63120 11.62119 0.109327 -0.110657 -0.343002
1.81744 10.69880 12.26727 0.065734 0.017958 -0.190974
-1.34186 14.87146 12.47975 -0.812820 -0.205816 0.000430
-0.50672 17.44537 12.46739 -0.075244 0.429728 0.476130
1.31091 15.12591 12.41576 0.721254 -0.328886 0.086456
0.62133 0.49058 11.67026 -0.165924 0.508102 0.364022
1.90215 3.03829 12.34927 0.536909 0.322182 -0.188862
3.56563 0.74491 12.31330 -0.189811 -0.032125 -0.150553
2.50635 5.50262 11.37124 -0.729373 0.513614 0.125122
4.62780 8.52392 14.48063 0.339926 0.218035 -0.373931
9.91674 3.27191 12.85381 -1.443290 1.000885 0.120419
9.50444 7.79331 13.25285 -0.248947 0.354901 0.495135
8.52065 12.56621 13.12045 0.534942 0.187771 0.258350
7.95528 17.33592 13.04547 0.155878 0.515731 0.741323
4.08382 14.28199 13.09576 -0.022311 0.166168 0.147057
4.85732 16.85342 13.25710 0.254707 0.004234 -0.274757
3.33639 18.91786 12.65818 0.191933 -0.087824 0.330778
7.33910 2.65878 13.35347 0.200311 0.254491 -0.233063
5.56674 4.62636 13.07257 -0.334152 0.192269 0.131382
6.46377 7.19061 13.09450 -0.355304 -0.255472 -0.005428
4.98076 9.77058 13.22890 0.831235 -1.013730 -0.291030
6.11592 11.95835 12.85895 -0.197822 0.010879 0.101449
1.50466 5.87469 12.88455 -0.274365 -0.249689 -0.129758
2.41651 9.12143 12.64771 0.028156 -0.178064 -0.600296
0.54708 11.19881 13.45385 -0.397873 -0.228148 0.523440
1.50865 13.37177 12.65230 -0.294372 0.054996 -0.363702
-0.04172 15.91366 13.07393 0.214206 0.688105 0.595270
0.77303 18.37879 13.27057 0.257638 -0.077457 0.025428
1.90879 1.36136 12.74654 0.111086 -0.866244 -0.038842
2.95190 4.03757 13.45900 -0.024198 -0.307948 0.689399
11.97356 0.85997 13.16902 -0.039004 -0.496295 0.147343
10.93851 5.62298 13.40303 -0.011389 0.324081 -0.018611
10.61708 10.42172 13.16905 0.060885 0.094545 -0.048780
9.46640 15.52760 12.91169 0.134592 -0.708756 0.105899
6.60271 9.21636 22.53032 -0.003885 -0.001202 -0.012207
2.76717 9.43706 16.07660 -0.489064 -0.036366 0.114338
4.21511 9.39130 15.57661 1.205025 -1.506198 1.592828
5.17169 9.04754 16.75761 -3.773596 1.031639 1.910860
5.68441 9.81640 22.55353 0.007489 -0.003371 0.001683
6.38036 8.19541 22.86446 0.003515 0.003764 -0.000737
6.99656 9.18880 21.50632 0.000268 -0.000429 0.007847
2.20291 8.48711 16.26032 0.762812 0.301786 -0.115661
2.10904 10.02841 15.42849 0.012263 0.101579 0.080829
2.82141 9.99593 17.01036 0.000667 0.042630 0.571201
4.45590 10.39240 15.21663 0.056505 1.117804 0.230413
2.55344 8.83788 14.08868 -0.292144 0.152875 0.867055
7.34894 9.66474 23.19749 0.000901 -0.000723 -0.000654
5.40270 9.94892 17.36367 -0.206101 -0.236072 -0.038819
4.63196 8.29624 17.44197 0.761420 0.845180 -0.744615
6.05431 8.64570 16.45387 2.719042 -1.283105 -1.166522
-----------------------------------------------------------------------------------
total drift: -0.149980 0.076454 0.084650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -776.0036571176 eV
energy without entropy= -776.0044425360 energy(sigma->0) = -776.00391892
d Force = 0.1193116E+01[-0.256E+00, 0.264E+01] d Energy = 0.1204820E+01-0.117E-01
d Force = 0.3807237E+03[ 0.395E+03, 0.367E+03] d Ewald = 0.3809174E+03-0.194E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.204820 1 .order -1.193116 -2.642531 0.256299
(g-gl).g = 0.415E+01 g.g = 0.438E+01 gl.gl = 0.479E+01
g(Force) = 0.438E+01 g(Stress)= 0.000E+00 ortho =-0.132E-01
gamma = 0.86683
trial = 0.60425
opt step = 0.55198 (harmonic = 0.55083) maximal distance =0.12026033
next E = -776.014735 (d E = -1.21590)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.4227964E-02 (-0.6579368E+00)
number of electron 577.9999902 magnetization
augmentation part 8.6156177 magnetization
free energy = -0.775999424264E+03 energy without entropy= -0.776000949479E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.1693618E-01 (-0.1874832E-01)
number of electron 577.9999902 magnetization
augmentation part 8.6215738 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
0.7257
free energy = -0.776016360449E+03 energy without entropy= -0.776017017455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1042775E-02 (-0.3310168E-03)
number of electron 577.9999902 magnetization
augmentation part 8.6189209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522 1.1522
free energy = -0.776015317674E+03 energy without entropy= -0.776016894539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.9932256E-03 (-0.1057749E-02)
number of electron 577.9999902 magnetization
augmentation part 8.6211843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0179
1.6735 1.1025 0.2775
free energy = -0.776016310900E+03 energy without entropy= -0.776014164579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.1561379E-02 (-0.8857453E-03)
number of electron 577.9999902 magnetization
augmentation part 8.6176176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
1.8870 0.9968 0.6192 0.2386
free energy = -0.776014749521E+03 energy without entropy= -0.776016179105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.2887733E-04 (-0.7800951E-04)
number of electron 577.9999902 magnetization
augmentation part 8.6156582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9126
1.9354 0.9385 0.7245 0.7245 0.2400
free energy = -0.776014720643E+03 energy without entropy= -0.776015529483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.2545820E-04 (-0.2304233E-04)
number of electron 577.9999902 magnetization
augmentation part 8.6159304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9279
2.0909 0.9371 0.9371 0.8468 0.2406 0.5148
free energy = -0.776014695185E+03 energy without entropy= -0.776015507614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.3619676E-05 (-0.1629980E-04)
number of electron 577.9999902 magnetization
augmentation part 8.6168879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
2.2305 1.0453 1.0453 0.8233 0.8233 0.2403 0.4194
free energy = -0.776014691565E+03 energy without entropy= -0.776015423897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) :-0.1340621E-05 (-0.3281431E-05)
number of electron 577.9999902 magnetization
augmentation part 8.6168879 magnetization
free energy = -0.776014692906E+03 energy without entropy= -0.776015468531E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7417 2 -92.6683 3 -91.0792 4 -90.9733 5 -91.1885
6 -92.9782 7 -91.1792 8 -92.5369 9 -91.0643 10 -90.9865
11 -91.2804 12 -92.7465 13 -91.2292 14 -92.9822 15 -90.9496
16 -91.0054 17 -91.3594 18 -92.4680 19 -91.2233 20 -92.7225
21 -91.0053 22 -90.8986 23 -90.9482 24 -91.2006 25 -91.0507
26 -91.4758 27 -90.9802 28 -92.7428 29 -91.2252 30 -93.1350
31 -91.1215 32 -91.0420 33 -91.5311 34 -90.8616 35 -91.2154
36 -92.4502 37 -91.1854 38 -92.4500 39 -91.1721 40 -91.0395
41 -91.2171 42 -90.8900 43 -91.0596 44 -92.8414 45 -91.2472
46 -92.4956 47 -91.1930 48 -91.0691 49 -91.2710 50 -91.0276
51 -91.2215 52 -92.9549 53 -91.1863 54 -92.7711 55 -91.1720
56 -91.2831 57 -91.1763 58 -91.2949 59 -91.2321 60 -91.1835
61 -91.1595 62 -91.3240 63 -91.2303 64 -91.3695 65 -79.4580
66 -77.7629 67 -79.3337 68 -78.5167 69 -79.9576 70 -77.5525
71 -79.5733 72 -78.7783 73 -79.0679 74 -79.0029 75 -77.4190
76 -78.9820 77 -79.3818 78 -78.9836 79 -77.4613 80 -79.2677
81 -77.7962 82 -78.0499 83 -78.6224 84 -79.0801 85 -79.0171
86 -78.8986 87 -78.9240 88 -78.8426 89 -77.3133 90 -80.0226
91 -78.2267 92 -78.4491 93 -78.3672 94 -80.1668 95 -77.8870
96 -78.5834 97 -79.5429 98 -78.5560 99 -79.3029 100 -78.5521
101 -78.0448 102 -83.3021 103 -82.6471 104 -82.6574 105 -82.7537
106 -82.7800 107 -82.8449 108 -82.6816 109 -82.8281 110 -82.8933
111 -83.1309 112 -82.9835 113 -82.3269 114 -82.8350 115 -82.3552
116 -82.8725 117 -82.8372 118 -83.1276 119 -82.8171 120 -83.1219
121 -83.0476 122 -82.9995 123 -82.4342 124 -82.5325 125 -83.1799
126 -55.5355 127 -56.4454 128 -58.0919 129 -56.2653 130 -39.0640
131 -39.0547 132 -39.0852 133 -39.6833 134 -39.7635 135 -39.7932
136 -40.5999 137 -37.8961 138 -39.0484 139 -39.5336 140 -39.3068
141 -40.3009
E-fermi : -2.0517 XC(G=0): -3.2006 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2272 2.00000
2 -24.1795 2.00000
3 -24.0660 2.00000
4 -23.6999 2.00000
5 -23.6117 2.00000
6 -23.5892 2.00000
7 -23.5545 2.00000
8 -23.5225 2.00000
9 -23.4871 2.00000
10 -23.4549 2.00000
11 -23.3653 2.00000
12 -23.2186 2.00000
13 -23.0615 2.00000
14 -22.8890 2.00000
15 -22.8140 2.00000
16 -22.7638 2.00000
17 -22.6403 2.00000
18 -22.5999 2.00000
19 -22.5277 2.00000
20 -22.4498 2.00000
21 -22.3549 2.00000
22 -22.2887 2.00000
23 -22.1029 2.00000
24 -22.0579 2.00000
25 -21.8301 2.00000
26 -21.7338 2.00000
27 -21.7122 2.00000
28 -21.6275 2.00000
29 -21.5243 2.00000
30 -21.4194 2.00000
31 -21.3077 2.00000
32 -21.1715 2.00000
33 -21.0945 2.00000
34 -20.9878 2.00000
35 -20.9345 2.00000
36 -20.7904 2.00000
37 -20.7249 2.00000
38 -17.0472 2.00000
39 -14.9888 2.00000
40 -14.4526 2.00000
41 -13.2217 2.00000
42 -13.0081 2.00000
43 -12.9834 2.00000
44 -12.6871 2.00000
45 -12.5805 2.00000
46 -12.5498 2.00000
47 -12.4872 2.00000
48 -12.4705 2.00000
49 -12.4510 2.00000
50 -12.3617 2.00000
51 -12.3232 2.00000
52 -12.3053 2.00000
53 -12.1626 2.00000
54 -12.0717 2.00000
55 -11.8768 2.00000
56 -11.8413 2.00000
57 -11.8109 2.00000
58 -11.7649 2.00000
59 -11.6907 2.00000
60 -11.6363 2.00000
61 -11.5244 2.00000
62 -11.4886 2.00000
63 -11.4613 2.00000
64 -11.3800 2.00000
65 -11.3415 2.00000
66 -11.2588 2.00000
67 -11.1974 2.00000
68 -11.1340 2.00000
69 -11.0527 2.00000
70 -11.0214 2.00000
71 -10.9993 2.00000
72 -10.9615 2.00000
73 -10.9439 2.00000
74 -10.8789 2.00000
75 -10.7696 2.00000
76 -10.6859 2.00000
77 -10.5800 2.00000
78 -10.5222 2.00000
79 -10.3822 2.00000
80 -10.3640 2.00000
81 -10.2861 2.00000
82 -10.2158 2.00000
83 -10.1847 2.00000
84 -10.1606 2.00000
85 -10.1026 2.00000
86 -10.0781 2.00000
87 -9.9886 2.00000
88 -9.9851 2.00000
89 -9.9225 2.00000
90 -9.8818 2.00000
91 -9.8324 2.00000
92 -9.7994 2.00000
93 -9.7790 2.00000
94 -9.7378 2.00000
95 -9.6935 2.00000
96 -9.6328 2.00000
97 -9.6240 2.00000
98 -9.5849 2.00000
99 -9.5711 2.00000
100 -9.5391 2.00000
101 -9.5096 2.00000
102 -9.4679 2.00000
103 -9.4039 2.00000
104 -9.3789 2.00000
105 -9.3372 2.00000
106 -9.3132 2.00000
107 -9.2718 2.00000
108 -9.2242 2.00000
109 -9.2000 2.00000
110 -9.1876 2.00000
111 -9.1190 2.00000
112 -9.0312 2.00000
113 -9.0242 2.00000
114 -8.9646 2.00000
115 -8.9313 2.00000
116 -8.8890 2.00000
117 -8.8688 2.00000
118 -8.8609 2.00000
119 -8.7694 2.00000
120 -8.7512 2.00000
121 -8.7250 2.00000
122 -8.6537 2.00000
123 -8.6091 2.00000
124 -8.5560 2.00000
125 -8.5324 2.00000
126 -8.5122 2.00000
127 -8.4385 2.00000
128 -8.4296 2.00000
129 -8.3854 2.00000
130 -8.3437 2.00000
131 -8.2906 2.00000
132 -8.2530 2.00000
133 -8.1998 2.00000
134 -8.1770 2.00000
135 -8.1376 2.00000
136 -8.0903 2.00000
137 -8.0207 2.00000
138 -8.0028 2.00000
139 -7.9885 2.00000
140 -7.9366 2.00000
141 -7.9104 2.00000
142 -7.8975 2.00000
143 -7.8097 2.00000
144 -7.8088 2.00000
145 -7.7747 2.00000
146 -7.6760 2.00000
147 -7.6683 2.00000
148 -7.5712 2.00000
149 -7.5459 2.00000
150 -7.5375 2.00000
151 -7.5145 2.00000
152 -7.4958 2.00000
153 -7.4333 2.00000
154 -7.4136 2.00000
155 -7.3946 2.00000
156 -7.3919 2.00000
157 -7.3174 2.00000
158 -7.2828 2.00000
159 -7.2322 2.00000
160 -7.2143 2.00000
161 -7.1780 2.00000
162 -7.1522 2.00000
163 -7.1210 2.00000
164 -7.1048 2.00000
165 -7.0820 2.00000
166 -7.0390 2.00000
167 -7.0115 2.00000
168 -6.9780 2.00000
169 -6.9215 2.00000
170 -6.9143 2.00000
171 -6.8706 2.00000
172 -6.8554 2.00000
173 -6.8495 2.00000
174 -6.8492 2.00000
175 -6.8442 2.00000
176 -6.8293 2.00000
177 -6.7703 2.00000
178 -6.7497 2.00000
179 -6.7163 2.00000
180 -6.6426 2.00000
181 -6.6282 2.00000
182 -6.5918 2.00000
183 -6.5356 2.00000
184 -6.5208 2.00000
185 -6.4777 2.00000
186 -6.4454 2.00000
187 -6.4228 2.00000
188 -6.3633 2.00000
189 -6.3283 2.00000
190 -6.3083 2.00000
191 -6.2427 2.00000
192 -6.2407 2.00000
193 -6.2007 2.00000
194 -6.1764 2.00000
195 -6.1708 2.00000
196 -6.1027 2.00000
197 -6.0851 2.00000
198 -6.0661 2.00000
199 -6.0014 2.00000
200 -5.9639 2.00000
201 -5.9487 2.00000
202 -5.9261 2.00000
203 -5.8803 2.00000
204 -5.8652 2.00000
205 -5.8232 2.00000
206 -5.8065 2.00000
207 -5.7804 2.00000
208 -5.7480 2.00000
209 -5.7180 2.00000
210 -5.6933 2.00000
211 -5.6587 2.00000
212 -5.6068 2.00000
213 -5.5518 2.00000
214 -5.4796 2.00000
215 -5.4360 2.00000
216 -5.4240 2.00000
217 -5.3283 2.00000
218 -5.2992 2.00000
219 -5.2809 2.00000
220 -5.2059 2.00000
221 -5.1780 2.00000
222 -5.1470 2.00000
223 -5.1196 2.00000
224 -5.0768 2.00000
225 -5.0647 2.00000
226 -5.0319 2.00000
227 -4.9249 2.00000
228 -4.7582 2.00000
229 -4.7178 2.00000
230 -4.6869 2.00000
231 -4.6117 2.00000
232 -4.5540 2.00000
233 -4.5071 2.00000
234 -4.4615 2.00000
235 -4.4065 2.00000
236 -4.3833 2.00000
237 -4.3653 2.00000
238 -4.3508 2.00000
239 -4.3462 2.00000
240 -4.3242 2.00000
241 -4.2837 2.00000
242 -4.2297 2.00000
243 -4.1708 2.00000
244 -4.1190 2.00000
245 -4.0821 2.00000
246 -4.0509 2.00000
247 -4.0296 2.00000
248 -4.0017 2.00000
249 -3.9670 2.00000
250 -3.9170 2.00000
251 -3.8935 2.00000
252 -3.8182 2.00000
253 -3.7603 2.00000
254 -3.6973 2.00000
255 -3.6585 2.00000
256 -3.6534 2.00000
257 -3.6373 2.00000
258 -3.5390 2.00000
259 -3.4643 2.00000
260 -3.4091 2.00000
261 -3.3499 2.00000
262 -3.1569 2.00000
263 -3.1358 2.00000
264 -3.0392 2.00000
265 -3.0191 2.00000
266 -2.9811 2.00000
267 -2.9633 2.00000
268 -2.8479 2.00000
269 -2.8300 2.00000
270 -2.8043 2.00000
271 -2.7699 2.00000
272 -2.6829 2.00008
273 -2.6399 2.00026
274 -2.6247 2.00039
275 -2.5878 2.00100
276 -2.5493 2.00245
277 -2.5041 2.00627
278 -2.4870 2.00868
279 -2.4584 2.01434
280 -2.4486 2.01682
281 -2.3906 2.03761
282 -2.3605 2.05134
283 -2.3490 2.05653
284 -2.3346 2.06248
285 -2.3241 2.06613
286 -2.2839 2.06954
287 -2.1242 1.57069
288 -2.0581 1.05401
289 -2.0343 0.85341
290 -1.9969 0.55459
291 -1.9775 0.41712
292 -1.9215 0.11653
293 -1.8611 -0.03909
294 -1.8402 -0.06026
295 -1.7453 -0.05239
296 -1.6378 -0.01268
297 -1.5430 -0.00190
298 -1.4986 -0.00065
299 -1.4801 -0.00040
300 -1.3768 -0.00002
301 -1.2963 -0.00000
302 -1.2566 -0.00000
303 -1.2247 -0.00000
304 -1.1854 -0.00000
305 -1.1368 -0.00000
306 -1.0879 -0.00000
307 -1.0114 -0.00000
308 -0.9799 -0.00000
309 -0.8564 -0.00000
310 -0.7775 -0.00000
311 -0.7694 -0.00000
312 -0.6755 -0.00000
313 -0.6321 -0.00000
314 -0.5607 -0.00000
315 -0.4594 -0.00000
316 -0.4200 -0.00000
317 -0.3701 -0.00000
318 -0.3561 -0.00000
319 -0.3003 -0.00000
320 -0.2266 -0.00000
321 -0.1198 -0.00000
322 -0.1135 -0.00000
323 -0.0739 -0.00000
324 -0.0422 -0.00000
325 0.0232 -0.00000
326 0.0750 -0.00000
327 0.1106 -0.00000
328 0.1572 -0.00000
329 0.1743 -0.00000
330 0.2139 -0.00000
331 0.2360 -0.00000
332 0.2749 -0.00000
333 0.3274 -0.00000
334 0.3425 -0.00000
335 0.3672 -0.00000
336 0.4035 -0.00000
337 0.4508 -0.00000
338 0.4780 -0.00000
339 0.5880 -0.00000
340 0.6129 -0.00000
341 0.6565 -0.00000
342 0.7391 -0.00000
343 0.7537 -0.00000
344 0.7858 -0.00000
345 0.8029 -0.00000
346 0.8275 -0.00000
347 0.8555 -0.00000
348 0.8804 -0.00000
349 0.9231 -0.00000
350 0.9670 -0.00000
351 0.9897 -0.00000
352 1.0122 -0.00000
353 1.0440 -0.00000
354 1.0842 -0.00000
355 1.1640 -0.00000
356 1.1745 -0.00000
357 1.2085 -0.00000
358 1.2483 -0.00000
359 1.3024 -0.00000
360 1.3443 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.1788 2.00000
3 -24.0652 2.00000
4 -23.7044 2.00000
5 -23.6215 2.00000
6 -23.5833 2.00000
7 -23.5603 2.00000
8 -23.5264 2.00000
9 -23.4886 2.00000
10 -23.4333 2.00000
11 -23.3639 2.00000
12 -23.2198 2.00000
13 -23.0619 2.00000
14 -22.8932 2.00000
15 -22.8121 2.00000
16 -22.7638 2.00000
17 -22.6416 2.00000
18 -22.6024 2.00000
19 -22.5215 2.00000
20 -22.4525 2.00000
21 -22.3567 2.00000
22 -22.2861 2.00000
23 -22.1049 2.00000
24 -22.0585 2.00000
25 -21.8291 2.00000
26 -21.7339 2.00000
27 -21.7133 2.00000
28 -21.6280 2.00000
29 -21.5228 2.00000
30 -21.4197 2.00000
31 -21.3081 2.00000
32 -21.1694 2.00000
33 -21.0954 2.00000
34 -20.9879 2.00000
35 -20.9337 2.00000
36 -20.7908 2.00000
37 -20.7250 2.00000
38 -17.0471 2.00000
39 -14.9888 2.00000
40 -14.4526 2.00000
41 -13.1429 2.00000
42 -12.9941 2.00000
43 -12.9271 2.00000
44 -12.8239 2.00000
45 -12.8009 2.00000
46 -12.6117 2.00000
47 -12.5861 2.00000
48 -12.5095 2.00000
49 -12.4455 2.00000
50 -12.2893 2.00000
51 -12.1671 2.00000
52 -12.1294 2.00000
53 -12.0415 2.00000
54 -11.9582 2.00000
55 -11.9201 2.00000
56 -11.8448 2.00000
57 -11.7806 2.00000
58 -11.7564 2.00000
59 -11.6751 2.00000
60 -11.6602 2.00000
61 -11.5446 2.00000
62 -11.5142 2.00000
63 -11.4638 2.00000
64 -11.3989 2.00000
65 -11.3391 2.00000
66 -11.2908 2.00000
67 -11.2522 2.00000
68 -11.1895 2.00000
69 -11.1483 2.00000
70 -11.1283 2.00000
71 -11.0420 2.00000
72 -10.9776 2.00000
73 -10.8447 2.00000
74 -10.7717 2.00000
75 -10.7042 2.00000
76 -10.6329 2.00000
77 -10.5734 2.00000
78 -10.4911 2.00000
79 -10.4037 2.00000
80 -10.3117 2.00000
81 -10.2483 2.00000
82 -10.2086 2.00000
83 -10.1793 2.00000
84 -10.1428 2.00000
85 -10.1164 2.00000
86 -10.0869 2.00000
87 -10.0614 2.00000
88 -10.0181 2.00000
89 -9.9537 2.00000
90 -9.9358 2.00000
91 -9.9029 2.00000
92 -9.8438 2.00000
93 -9.7821 2.00000
94 -9.7694 2.00000
95 -9.7351 2.00000
96 -9.6855 2.00000
97 -9.6350 2.00000
98 -9.5854 2.00000
99 -9.5641 2.00000
100 -9.5278 2.00000
101 -9.5033 2.00000
102 -9.4708 2.00000
103 -9.4274 2.00000
104 -9.3585 2.00000
105 -9.3159 2.00000
106 -9.2984 2.00000
107 -9.2715 2.00000
108 -9.2341 2.00000
109 -9.2025 2.00000
110 -9.1546 2.00000
111 -9.1074 2.00000
112 -9.0971 2.00000
113 -9.0540 2.00000
114 -9.0369 2.00000
115 -8.9515 2.00000
116 -8.9109 2.00000
117 -8.8715 2.00000
118 -8.8159 2.00000
119 -8.7817 2.00000
120 -8.7421 2.00000
121 -8.7039 2.00000
122 -8.6415 2.00000
123 -8.6124 2.00000
124 -8.5662 2.00000
125 -8.5273 2.00000
126 -8.4960 2.00000
127 -8.4599 2.00000
128 -8.3721 2.00000
129 -8.3372 2.00000
130 -8.3106 2.00000
131 -8.2332 2.00000
132 -8.1909 2.00000
133 -8.1523 2.00000
134 -8.1250 2.00000
135 -8.0919 2.00000
136 -8.0645 2.00000
137 -8.0332 2.00000
138 -7.9889 2.00000
139 -7.9287 2.00000
140 -7.8600 2.00000
141 -7.8527 2.00000
142 -7.7983 2.00000
143 -7.7704 2.00000
144 -7.7437 2.00000
145 -7.7279 2.00000
146 -7.6566 2.00000
147 -7.6056 2.00000
148 -7.5871 2.00000
149 -7.5533 2.00000
150 -7.5328 2.00000
151 -7.5127 2.00000
152 -7.4710 2.00000
153 -7.4511 2.00000
154 -7.4210 2.00000
155 -7.3823 2.00000
156 -7.3627 2.00000
157 -7.3133 2.00000
158 -7.3017 2.00000
159 -7.2775 2.00000
160 -7.2399 2.00000
161 -7.2151 2.00000
162 -7.1733 2.00000
163 -7.1379 2.00000
164 -7.1225 2.00000
165 -7.0783 2.00000
166 -7.0691 2.00000
167 -7.0433 2.00000
168 -6.9799 2.00000
169 -6.9738 2.00000
170 -6.9385 2.00000
171 -6.8953 2.00000
172 -6.8706 2.00000
173 -6.8554 2.00000
174 -6.8493 2.00000
175 -6.8468 2.00000
176 -6.7976 2.00000
177 -6.7794 2.00000
178 -6.7510 2.00000
179 -6.7304 2.00000
180 -6.6842 2.00000
181 -6.6539 2.00000
182 -6.6165 2.00000
183 -6.5792 2.00000
184 -6.5594 2.00000
185 -6.5322 2.00000
186 -6.4943 2.00000
187 -6.4373 2.00000
188 -6.4113 2.00000
189 -6.3751 2.00000
190 -6.3512 2.00000
191 -6.3195 2.00000
192 -6.2757 2.00000
193 -6.2271 2.00000
194 -6.2029 2.00000
195 -6.1658 2.00000
196 -6.1535 2.00000
197 -6.1127 2.00000
198 -6.0925 2.00000
199 -6.0561 2.00000
200 -6.0268 2.00000
201 -5.9956 2.00000
202 -5.9731 2.00000
203 -5.8924 2.00000
204 -5.8646 2.00000
205 -5.8304 2.00000
206 -5.7864 2.00000
207 -5.7436 2.00000
208 -5.7009 2.00000
209 -5.6659 2.00000
210 -5.6112 2.00000
211 -5.5506 2.00000
212 -5.5387 2.00000
213 -5.4836 2.00000
214 -5.4362 2.00000
215 -5.3889 2.00000
216 -5.3371 2.00000
217 -5.2978 2.00000
218 -5.2801 2.00000
219 -5.2136 2.00000
220 -5.1904 2.00000
221 -5.1313 2.00000
222 -5.1136 2.00000
223 -5.0951 2.00000
224 -5.0482 2.00000
225 -5.0050 2.00000
226 -4.9919 2.00000
227 -4.9597 2.00000
228 -4.9496 2.00000
229 -4.9072 2.00000
230 -4.7516 2.00000
231 -4.7126 2.00000
232 -4.6750 2.00000
233 -4.6613 2.00000
234 -4.5914 2.00000
235 -4.5700 2.00000
236 -4.5447 2.00000
237 -4.4702 2.00000
238 -4.4170 2.00000
239 -4.3608 2.00000
240 -4.3095 2.00000
241 -4.2297 2.00000
242 -4.1492 2.00000
243 -4.1077 2.00000
244 -4.0491 2.00000
245 -4.0150 2.00000
246 -3.9274 2.00000
247 -3.9072 2.00000
248 -3.8768 2.00000
249 -3.8558 2.00000
250 -3.8251 2.00000
251 -3.7922 2.00000
252 -3.7609 2.00000
253 -3.6982 2.00000
254 -3.6715 2.00000
255 -3.6128 2.00000
256 -3.5713 2.00000
257 -3.4668 2.00000
258 -3.4317 2.00000
259 -3.4121 2.00000
260 -3.3865 2.00000
261 -3.3302 2.00000
262 -3.2899 2.00000
263 -3.2320 2.00000
264 -3.1614 2.00000
265 -3.0693 2.00000
266 -2.9928 2.00000
267 -2.9297 2.00000
268 -2.8886 2.00000
269 -2.8448 2.00000
270 -2.7659 2.00001
271 -2.7508 2.00001
272 -2.7160 2.00003
273 -2.6772 2.00009
274 -2.6453 2.00022
275 -2.5932 2.00087
276 -2.5765 2.00131
277 -2.5500 2.00241
278 -2.5033 2.00637
279 -2.4907 2.00810
280 -2.4296 2.02250
281 -2.4076 2.03049
282 -2.3326 2.06324
283 -2.2568 2.05516
284 -2.2449 2.04247
285 -2.2204 2.00064
286 -2.1987 1.94281
287 -2.1673 1.81946
288 -2.1054 1.43679
289 -2.0556 1.03274
290 -2.0295 0.81326
291 -1.9992 0.57188
292 -1.9226 0.12102
293 -1.8467 -0.05511
294 -1.7349 -0.04760
295 -1.7209 -0.04117
296 -1.6618 -0.01874
297 -1.6280 -0.01069
298 -1.5574 -0.00263
299 -1.4975 -0.00063
300 -1.4753 -0.00036
301 -1.4186 -0.00007
302 -1.3383 -0.00001
303 -1.3055 -0.00000
304 -1.2500 -0.00000
305 -1.1732 -0.00000
306 -1.1134 -0.00000
307 -1.0428 -0.00000
308 -0.9228 -0.00000
309 -0.8423 -0.00000
310 -0.7498 -0.00000
311 -0.6927 -0.00000
312 -0.6094 -0.00000
313 -0.5619 -0.00000
314 -0.5125 -0.00000
315 -0.4637 -0.00000
316 -0.4064 -0.00000
317 -0.3288 -0.00000
318 -0.2452 -0.00000
319 -0.2359 -0.00000
320 -0.1715 -0.00000
321 -0.1179 -0.00000
322 -0.0961 -0.00000
323 -0.0617 -0.00000
324 -0.0117 -0.00000
325 0.0409 -0.00000
326 0.0670 -0.00000
327 0.1019 -0.00000
328 0.1314 -0.00000
329 0.1767 -0.00000
330 0.2150 -0.00000
331 0.2542 -0.00000
332 0.2785 -0.00000
333 0.3287 -0.00000
334 0.3765 -0.00000
335 0.4106 -0.00000
336 0.4433 -0.00000
337 0.4802 -0.00000
338 0.5168 -0.00000
339 0.5982 -0.00000
340 0.6364 -0.00000
341 0.6720 -0.00000
342 0.7024 -0.00000
343 0.7552 -0.00000
344 0.7721 -0.00000
345 0.8184 -0.00000
346 0.8502 -0.00000
347 0.8891 -0.00000
348 0.9069 -0.00000
349 0.9403 -0.00000
350 0.9904 -0.00000
351 1.0275 -0.00000
352 1.0669 -0.00000
353 1.0855 -0.00000
354 1.1161 -0.00000
355 1.1564 -0.00000
356 1.1659 -0.00000
357 1.2146 -0.00000
358 1.2343 -0.00000
359 1.2749 -0.00000
360 1.2890 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -24.1795 2.00000
3 -24.0660 2.00000
4 -23.6991 2.00000
5 -23.6182 2.00000
6 -23.5796 2.00000
7 -23.5583 2.00000
8 -23.5275 2.00000
9 -23.4847 2.00000
10 -23.4431 2.00000
11 -23.3769 2.00000
12 -23.2167 2.00000
13 -23.0613 2.00000
14 -22.8857 2.00000
15 -22.8156 2.00000
16 -22.7655 2.00000
17 -22.6404 2.00000
18 -22.6005 2.00000
19 -22.5264 2.00000
20 -22.4503 2.00000
21 -22.3543 2.00000
22 -22.2891 2.00000
23 -22.1028 2.00000
24 -22.0579 2.00000
25 -21.8301 2.00000
26 -21.7339 2.00000
27 -21.7124 2.00000
28 -21.6272 2.00000
29 -21.5243 2.00000
30 -21.4194 2.00000
31 -21.3078 2.00000
32 -21.1715 2.00000
33 -21.0945 2.00000
34 -20.9878 2.00000
35 -20.9345 2.00000
36 -20.7904 2.00000
37 -20.7249 2.00000
38 -17.0472 2.00000
39 -14.9888 2.00000
40 -14.4526 2.00000
41 -13.2007 2.00000
42 -13.1054 2.00000
43 -12.8619 2.00000
44 -12.7305 2.00000
45 -12.5857 2.00000
46 -12.5415 2.00000
47 -12.5079 2.00000
48 -12.4895 2.00000
49 -12.4154 2.00000
50 -12.3513 2.00000
51 -12.3342 2.00000
52 -12.3027 2.00000
53 -12.2209 2.00000
54 -12.0178 2.00000
55 -11.8597 2.00000
56 -11.8301 2.00000
57 -11.7896 2.00000
58 -11.7598 2.00000
59 -11.6740 2.00000
60 -11.6412 2.00000
61 -11.5808 2.00000
62 -11.4894 2.00000
63 -11.4652 2.00000
64 -11.3909 2.00000
65 -11.3460 2.00000
66 -11.2555 2.00000
67 -11.2223 2.00000
68 -11.1924 2.00000
69 -11.0775 2.00000
70 -11.0490 2.00000
71 -10.9978 2.00000
72 -10.9429 2.00000
73 -10.8773 2.00000
74 -10.8027 2.00000
75 -10.7232 2.00000
76 -10.6644 2.00000
77 -10.5646 2.00000
78 -10.4907 2.00000
79 -10.4484 2.00000
80 -10.3473 2.00000
81 -10.3133 2.00000
82 -10.2483 2.00000
83 -10.1937 2.00000
84 -10.1758 2.00000
85 -10.0890 2.00000
86 -10.0731 2.00000
87 -10.0220 2.00000
88 -9.9994 2.00000
89 -9.9319 2.00000
90 -9.8921 2.00000
91 -9.8626 2.00000
92 -9.8217 2.00000
93 -9.7755 2.00000
94 -9.7386 2.00000
95 -9.7030 2.00000
96 -9.6415 2.00000
97 -9.6109 2.00000
98 -9.5918 2.00000
99 -9.5414 2.00000
100 -9.5142 2.00000
101 -9.4835 2.00000
102 -9.4311 2.00000
103 -9.4089 2.00000
104 -9.3824 2.00000
105 -9.3480 2.00000
106 -9.3102 2.00000
107 -9.2769 2.00000
108 -9.2144 2.00000
109 -9.2071 2.00000
110 -9.1436 2.00000
111 -9.1081 2.00000
112 -9.0342 2.00000
113 -9.0125 2.00000
114 -8.9858 2.00000
115 -8.9268 2.00000
116 -8.8937 2.00000
117 -8.8785 2.00000
118 -8.8592 2.00000
119 -8.7673 2.00000
120 -8.7450 2.00000
121 -8.7043 2.00000
122 -8.6509 2.00000
123 -8.6244 2.00000
124 -8.5671 2.00000
125 -8.5401 2.00000
126 -8.5174 2.00000
127 -8.4603 2.00000
128 -8.4169 2.00000
129 -8.3952 2.00000
130 -8.3709 2.00000
131 -8.2880 2.00000
132 -8.2456 2.00000
133 -8.1912 2.00000
134 -8.1689 2.00000
135 -8.1575 2.00000
136 -8.0837 2.00000
137 -8.0531 2.00000
138 -7.9866 2.00000
139 -7.9482 2.00000
140 -7.9233 2.00000
141 -7.9089 2.00000
142 -7.8740 2.00000
143 -7.8193 2.00000
144 -7.7947 2.00000
145 -7.7618 2.00000
146 -7.7289 2.00000
147 -7.6619 2.00000
148 -7.6065 2.00000
149 -7.5542 2.00000
150 -7.5397 2.00000
151 -7.5205 2.00000
152 -7.4803 2.00000
153 -7.4530 2.00000
154 -7.4122 2.00000
155 -7.4034 2.00000
156 -7.3682 2.00000
157 -7.2886 2.00000
158 -7.2522 2.00000
159 -7.2383 2.00000
160 -7.2198 2.00000
161 -7.1812 2.00000
162 -7.1404 2.00000
163 -7.1175 2.00000
164 -7.1014 2.00000
165 -7.0921 2.00000
166 -7.0447 2.00000
167 -6.9970 2.00000
168 -6.9719 2.00000
169 -6.9186 2.00000
170 -6.8906 2.00000
171 -6.8706 2.00000
172 -6.8618 2.00000
173 -6.8554 2.00000
174 -6.8494 2.00000
175 -6.8344 2.00000
176 -6.8149 2.00000
177 -6.7756 2.00000
178 -6.7519 2.00000
179 -6.7173 2.00000
180 -6.6595 2.00000
181 -6.6517 2.00000
182 -6.6193 2.00000
183 -6.5617 2.00000
184 -6.5257 2.00000
185 -6.4934 2.00000
186 -6.4579 2.00000
187 -6.4328 2.00000
188 -6.3566 2.00000
189 -6.3346 2.00000
190 -6.3110 2.00000
191 -6.2686 2.00000
192 -6.2283 2.00000
193 -6.1988 2.00000
194 -6.1740 2.00000
195 -6.1273 2.00000
196 -6.0992 2.00000
197 -6.0836 2.00000
198 -6.0523 2.00000
199 -6.0251 2.00000
200 -5.9892 2.00000
201 -5.9667 2.00000
202 -5.9351 2.00000
203 -5.9075 2.00000
204 -5.8649 2.00000
205 -5.8372 2.00000
206 -5.8038 2.00000
207 -5.7909 2.00000
208 -5.7516 2.00000
209 -5.7084 2.00000
210 -5.6738 2.00000
211 -5.6294 2.00000
212 -5.6027 2.00000
213 -5.5654 2.00000
214 -5.5045 2.00000
215 -5.4605 2.00000
216 -5.4154 2.00000
217 -5.3458 2.00000
218 -5.3006 2.00000
219 -5.2412 2.00000
220 -5.1779 2.00000
221 -5.1491 2.00000
222 -5.0955 2.00000
223 -5.0805 2.00000
224 -5.0518 2.00000
225 -5.0065 2.00000
226 -4.9684 2.00000
227 -4.8127 2.00000
228 -4.6868 2.00000
229 -4.6788 2.00000
230 -4.6684 2.00000
231 -4.6400 2.00000
232 -4.5788 2.00000
233 -4.5210 2.00000
234 -4.4976 2.00000
235 -4.4720 2.00000
236 -4.4526 2.00000
237 -4.4357 2.00000
238 -4.3671 2.00000
239 -4.3443 2.00000
240 -4.2989 2.00000
241 -4.2850 2.00000
242 -4.2386 2.00000
243 -4.2138 2.00000
244 -4.1800 2.00000
245 -4.1548 2.00000
246 -4.1145 2.00000
247 -4.0430 2.00000
248 -4.0214 2.00000
249 -3.9817 2.00000
250 -3.9455 2.00000
251 -3.9196 2.00000
252 -3.8714 2.00000
253 -3.7843 2.00000
254 -3.7092 2.00000
255 -3.6614 2.00000
256 -3.5861 2.00000
257 -3.4806 2.00000
258 -3.4650 2.00000
259 -3.4270 2.00000
260 -3.4071 2.00000
261 -3.3392 2.00000
262 -3.2104 2.00000
263 -3.1451 2.00000
264 -3.1062 2.00000
265 -2.9970 2.00000
266 -2.9604 2.00000
267 -2.9446 2.00000
268 -2.8386 2.00000
269 -2.8064 2.00000
270 -2.7803 2.00000
271 -2.7070 2.00004
272 -2.6984 2.00005
273 -2.6445 2.00023
274 -2.6194 2.00045
275 -2.5769 2.00130
276 -2.5546 2.00217
277 -2.5262 2.00402
278 -2.5059 2.00606
279 -2.4530 2.01566
280 -2.4385 2.01968
281 -2.4213 2.02534
282 -2.3932 2.03647
283 -2.3595 2.05177
284 -2.3185 2.06778
285 -2.3031 2.07061
286 -2.2726 2.06566
287 -2.2605 2.05821
288 -2.1907 1.91614
289 -2.1029 1.41760
290 -2.0694 1.14922
291 -1.9621 0.31949
292 -1.7888 -0.06871
293 -1.7486 -0.05392
294 -1.7064 -0.03482
295 -1.6176 -0.00886
296 -1.5637 -0.00301
297 -1.5460 -0.00204
298 -1.4989 -0.00066
299 -1.4804 -0.00041
300 -1.4265 -0.00009
301 -1.3610 -0.00001
302 -1.2879 -0.00000
303 -1.1929 -0.00000
304 -1.1616 -0.00000
305 -1.1099 -0.00000
306 -1.0291 -0.00000
307 -0.9981 -0.00000
308 -0.9349 -0.00000
309 -0.8939 -0.00000
310 -0.8226 -0.00000
311 -0.7678 -0.00000
312 -0.7171 -0.00000
313 -0.6819 -0.00000
314 -0.5845 -0.00000
315 -0.4746 -0.00000
316 -0.4233 -0.00000
317 -0.3850 -0.00000
318 -0.3404 -0.00000
319 -0.3036 -0.00000
320 -0.2441 -0.00000
321 -0.1770 -0.00000
322 -0.1171 -0.00000
323 -0.0822 -0.00000
324 -0.0448 -0.00000
325 0.0352 -0.00000
326 0.0853 -0.00000
327 0.1400 -0.00000
328 0.1766 -0.00000
329 0.2032 -0.00000
330 0.2319 -0.00000
331 0.2652 -0.00000
332 0.3004 -0.00000
333 0.3191 -0.00000
334 0.3426 -0.00000
335 0.3684 -0.00000
336 0.4058 -0.00000
337 0.4521 -0.00000
338 0.4983 -0.00000
339 0.5286 -0.00000
340 0.5956 -0.00000
341 0.6369 -0.00000
342 0.6575 -0.00000
343 0.6989 -0.00000
344 0.7327 -0.00000
345 0.7757 -0.00000
346 0.8152 -0.00000
347 0.8745 -0.00000
348 0.9016 -0.00000
349 0.9337 -0.00000
350 0.9671 -0.00000
351 0.9942 -0.00000
352 1.0331 -0.00000
353 1.0592 -0.00000
354 1.1136 -0.00000
355 1.1528 -0.00000
356 1.1954 -0.00000
357 1.2259 -0.00000
358 1.2494 -0.00000
359 1.2741 -0.00000
360 1.3151 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.1788 2.00000
3 -24.0652 2.00000
4 -23.7024 2.00000
5 -23.6334 2.00000
6 -23.5727 2.00000
7 -23.5527 2.00000
8 -23.5323 2.00000
9 -23.4884 2.00000
10 -23.4349 2.00000
11 -23.3655 2.00000
12 -23.2196 2.00000
13 -23.0618 2.00000
14 -22.8897 2.00000
15 -22.8135 2.00000
16 -22.7655 2.00000
17 -22.6418 2.00000
18 -22.6019 2.00000
19 -22.5216 2.00000
20 -22.4524 2.00000
21 -22.3562 2.00000
22 -22.2865 2.00000
23 -22.1048 2.00000
24 -22.0585 2.00000
25 -21.8291 2.00000
26 -21.7340 2.00000
27 -21.7134 2.00000
28 -21.6277 2.00000
29 -21.5228 2.00000
30 -21.4197 2.00000
31 -21.3081 2.00000
32 -21.1694 2.00000
33 -21.0954 2.00000
34 -20.9879 2.00000
35 -20.9337 2.00000
36 -20.7908 2.00000
37 -20.7250 2.00000
38 -17.0471 2.00000
39 -14.9888 2.00000
40 -14.4526 2.00000
41 -13.1164 2.00000
42 -13.0566 2.00000
43 -12.9311 2.00000
44 -12.7600 2.00000
45 -12.7263 2.00000
46 -12.6972 2.00000
47 -12.6311 2.00000
48 -12.5155 2.00000
49 -12.4244 2.00000
50 -12.2680 2.00000
51 -12.1607 2.00000
52 -12.1116 2.00000
53 -12.0540 2.00000
54 -11.9778 2.00000
55 -11.9111 2.00000
56 -11.8445 2.00000
57 -11.7950 2.00000
58 -11.7370 2.00000
59 -11.6907 2.00000
60 -11.6032 2.00000
61 -11.5427 2.00000
62 -11.5278 2.00000
63 -11.4987 2.00000
64 -11.4407 2.00000
65 -11.3902 2.00000
66 -11.3069 2.00000
67 -11.2352 2.00000
68 -11.2076 2.00000
69 -11.1454 2.00000
70 -11.0560 2.00000
71 -10.9838 2.00000
72 -10.9149 2.00000
73 -10.8425 2.00000
74 -10.7861 2.00000
75 -10.7479 2.00000
76 -10.6596 2.00000
77 -10.5540 2.00000
78 -10.4629 2.00000
79 -10.4242 2.00000
80 -10.3031 2.00000
81 -10.2806 2.00000
82 -10.2336 2.00000
83 -10.1796 2.00000
84 -10.1622 2.00000
85 -10.1180 2.00000
86 -10.0848 2.00000
87 -10.0440 2.00000
88 -10.0098 2.00000
89 -9.9921 2.00000
90 -9.9571 2.00000
91 -9.8915 2.00000
92 -9.8463 2.00000
93 -9.8128 2.00000
94 -9.7409 2.00000
95 -9.7073 2.00000
96 -9.6686 2.00000
97 -9.6310 2.00000
98 -9.6016 2.00000
99 -9.5481 2.00000
100 -9.5141 2.00000
101 -9.5020 2.00000
102 -9.4742 2.00000
103 -9.4314 2.00000
104 -9.3741 2.00000
105 -9.3212 2.00000
106 -9.2956 2.00000
107 -9.2697 2.00000
108 -9.2120 2.00000
109 -9.1971 2.00000
110 -9.1441 2.00000
111 -9.0986 2.00000
112 -9.0861 2.00000
113 -9.0532 2.00000
114 -9.0306 2.00000
115 -8.9786 2.00000
116 -8.9333 2.00000
117 -8.8768 2.00000
118 -8.8220 2.00000
119 -8.7584 2.00000
120 -8.7438 2.00000
121 -8.7004 2.00000
122 -8.6496 2.00000
123 -8.6180 2.00000
124 -8.5487 2.00000
125 -8.5039 2.00000
126 -8.4855 2.00000
127 -8.4566 2.00000
128 -8.3790 2.00000
129 -8.3644 2.00000
130 -8.3231 2.00000
131 -8.2568 2.00000
132 -8.2216 2.00000
133 -8.1493 2.00000
134 -8.1283 2.00000
135 -8.0915 2.00000
136 -8.0365 2.00000
137 -7.9901 2.00000
138 -7.9737 2.00000
139 -7.9048 2.00000
140 -7.8914 2.00000
141 -7.8687 2.00000
142 -7.8299 2.00000
143 -7.7957 2.00000
144 -7.7437 2.00000
145 -7.6728 2.00000
146 -7.6365 2.00000
147 -7.5994 2.00000
148 -7.5792 2.00000
149 -7.5654 2.00000
150 -7.5429 2.00000
151 -7.5059 2.00000
152 -7.4693 2.00000
153 -7.4490 2.00000
154 -7.4346 2.00000
155 -7.3856 2.00000
156 -7.3404 2.00000
157 -7.3226 2.00000
158 -7.3008 2.00000
159 -7.2791 2.00000
160 -7.2462 2.00000
161 -7.2262 2.00000
162 -7.1799 2.00000
163 -7.1500 2.00000
164 -7.1068 2.00000
165 -7.0905 2.00000
166 -7.0672 2.00000
167 -7.0301 2.00000
168 -6.9674 2.00000
169 -6.9526 2.00000
170 -6.9249 2.00000
171 -6.8958 2.00000
172 -6.8706 2.00000
173 -6.8554 2.00000
174 -6.8493 2.00000
175 -6.8446 2.00000
176 -6.8127 2.00000
177 -6.8046 2.00000
178 -6.7333 2.00000
179 -6.7075 2.00000
180 -6.7005 2.00000
181 -6.6546 2.00000
182 -6.6416 2.00000
183 -6.6168 2.00000
184 -6.5807 2.00000
185 -6.5377 2.00000
186 -6.5127 2.00000
187 -6.4621 2.00000
188 -6.4343 2.00000
189 -6.3615 2.00000
190 -6.3289 2.00000
191 -6.3105 2.00000
192 -6.2598 2.00000
193 -6.2307 2.00000
194 -6.2182 2.00000
195 -6.1613 2.00000
196 -6.1272 2.00000
197 -6.1005 2.00000
198 -6.0855 2.00000
199 -6.0373 2.00000
200 -6.0257 2.00000
201 -5.9976 2.00000
202 -5.9730 2.00000
203 -5.9064 2.00000
204 -5.8593 2.00000
205 -5.8149 2.00000
206 -5.7859 2.00000
207 -5.7592 2.00000
208 -5.7327 2.00000
209 -5.6966 2.00000
210 -5.6459 2.00000
211 -5.5959 2.00000
212 -5.5150 2.00000
213 -5.4787 2.00000
214 -5.4583 2.00000
215 -5.3626 2.00000
216 -5.3330 2.00000
217 -5.2957 2.00000
218 -5.2278 2.00000
219 -5.2011 2.00000
220 -5.1599 2.00000
221 -5.1258 2.00000
222 -5.1135 2.00000
223 -5.0786 2.00000
224 -5.0603 2.00000
225 -5.0497 2.00000
226 -4.9726 2.00000
227 -4.9291 2.00000
228 -4.8754 2.00000
229 -4.8059 2.00000
230 -4.7308 2.00000
231 -4.6975 2.00000
232 -4.6878 2.00000
233 -4.6362 2.00000
234 -4.5791 2.00000
235 -4.5100 2.00000
236 -4.4910 2.00000
237 -4.4697 2.00000
238 -4.3972 2.00000
239 -4.3740 2.00000
240 -4.3226 2.00000
241 -4.2504 2.00000
242 -4.2266 2.00000
243 -4.1488 2.00000
244 -4.1198 2.00000
245 -4.0819 2.00000
246 -4.0227 2.00000
247 -4.0007 2.00000
248 -3.9624 2.00000
249 -3.9075 2.00000
250 -3.8670 2.00000
251 -3.8126 2.00000
252 -3.8028 2.00000
253 -3.6818 2.00000
254 -3.6059 2.00000
255 -3.5925 2.00000
256 -3.5005 2.00000
257 -3.4634 2.00000
258 -3.4113 2.00000
259 -3.3763 2.00000
260 -3.3345 2.00000
261 -3.2931 2.00000
262 -3.2630 2.00000
263 -3.2023 2.00000
264 -3.1766 2.00000
265 -3.0522 2.00000
266 -2.9820 2.00000
267 -2.9401 2.00000
268 -2.9179 2.00000
269 -2.8722 2.00000
270 -2.7915 2.00000
271 -2.7307 2.00002
272 -2.6845 2.00007
273 -2.6620 2.00014
274 -2.6424 2.00024
275 -2.5933 2.00087
276 -2.5682 2.00159
277 -2.5358 2.00328
278 -2.5053 2.00613
279 -2.4694 2.01190
280 -2.4344 2.02093
281 -2.4147 2.02773
282 -2.3553 2.05371
283 -2.3289 2.06455
284 -2.2685 2.06355
285 -2.2427 2.03960
286 -2.1842 1.89209
287 -2.1446 1.69971
288 -2.1203 1.54401
289 -2.0508 0.99222
290 -2.0283 0.80356
291 -1.9959 0.54727
292 -1.9537 0.27082
293 -1.9113 0.07889
294 -1.7472 -0.05325
295 -1.6969 -0.03088
296 -1.6349 -0.01207
297 -1.5516 -0.00231
298 -1.5090 -0.00085
299 -1.4541 -0.00020
300 -1.4328 -0.00011
301 -1.3498 -0.00001
302 -1.3163 -0.00000
303 -1.2535 -0.00000
304 -1.2084 -0.00000
305 -1.1615 -0.00000
306 -1.0971 -0.00000
307 -1.0624 -0.00000
308 -0.9483 -0.00000
309 -0.8812 -0.00000
310 -0.8086 -0.00000
311 -0.7653 -0.00000
312 -0.7022 -0.00000
313 -0.5883 -0.00000
314 -0.5326 -0.00000
315 -0.4521 -0.00000
316 -0.3722 -0.00000
317 -0.3094 -0.00000
318 -0.2640 -0.00000
319 -0.2321 -0.00000
320 -0.1688 -0.00000
321 -0.1090 -0.00000
322 -0.0648 -0.00000
323 -0.0307 -0.00000
324 -0.0012 -0.00000
325 0.0423 -0.00000
326 0.0600 -0.00000
327 0.1344 -0.00000
328 0.1641 -0.00000
329 0.1870 -0.00000
330 0.2415 -0.00000
331 0.2574 -0.00000
332 0.3122 -0.00000
333 0.3795 -0.00000
334 0.3902 -0.00000
335 0.4644 -0.00000
336 0.4861 -0.00000
337 0.5010 -0.00000
338 0.5517 -0.00000
339 0.5838 -0.00000
340 0.6200 -0.00000
341 0.6391 -0.00000
342 0.6544 -0.00000
343 0.6848 -0.00000
344 0.7168 -0.00000
345 0.7363 -0.00000
346 0.7880 -0.00000
347 0.8221 -0.00000
348 0.8555 -0.00000
349 0.8894 -0.00000
350 0.9411 -0.00000
351 0.9800 -0.00000
352 1.0063 -0.00000
353 1.0438 -0.00000
354 1.0636 -0.00000
355 1.1112 -0.00000
356 1.1343 -0.00000
357 1.1580 -0.00000
358 1.2108 -0.00000
359 1.2348 -0.00000
360 1.2892 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.1788 2.00000
3 -24.0652 2.00000
4 -23.7031 2.00000
5 -23.6272 2.00000
6 -23.5788 2.00000
7 -23.5655 2.00000
8 -23.5165 2.00000
9 -23.4901 2.00000
10 -23.4328 2.00000
11 -23.3692 2.00000
12 -23.2190 2.00000
13 -23.0617 2.00000
14 -22.8892 2.00000
15 -22.8140 2.00000
16 -22.7659 2.00000
17 -22.6419 2.00000
18 -22.6012 2.00000
19 -22.5218 2.00000
20 -22.4527 2.00000
21 -22.3562 2.00000
22 -22.2863 2.00000
23 -22.1049 2.00000
24 -22.0585 2.00000
25 -21.8291 2.00000
26 -21.7340 2.00000
27 -21.7135 2.00000
28 -21.6277 2.00000
29 -21.5228 2.00000
30 -21.4197 2.00000
31 -21.3081 2.00000
32 -21.1694 2.00000
33 -21.0954 2.00000
34 -20.9879 2.00000
35 -20.9337 2.00000
36 -20.7908 2.00000
37 -20.7250 2.00000
38 -17.0471 2.00000
39 -14.9888 2.00000
40 -14.4526 2.00000
41 -13.1392 2.00000
42 -12.9989 2.00000
43 -12.9243 2.00000
44 -12.8316 2.00000
45 -12.8012 2.00000
46 -12.6435 2.00000
47 -12.5736 2.00000
48 -12.4636 2.00000
49 -12.4102 2.00000
50 -12.3492 2.00000
51 -12.1547 2.00000
52 -12.1301 2.00000
53 -12.0709 2.00000
54 -11.9379 2.00000
55 -11.8770 2.00000
56 -11.8604 2.00000
57 -11.8055 2.00000
58 -11.7464 2.00000
59 -11.7128 2.00000
60 -11.6259 2.00000
61 -11.5457 2.00000
62 -11.5170 2.00000
63 -11.4774 2.00000
64 -11.4006 2.00000
65 -11.3644 2.00000
66 -11.2823 2.00000
67 -11.2625 2.00000
68 -11.2193 2.00000
69 -11.1742 2.00000
70 -11.1091 2.00000
71 -11.0316 2.00000
72 -10.8648 2.00000
73 -10.8514 2.00000
74 -10.7307 2.00000
75 -10.6761 2.00000
76 -10.5963 2.00000
77 -10.5707 2.00000
78 -10.5326 2.00000
79 -10.4426 2.00000
80 -10.3575 2.00000
81 -10.2790 2.00000
82 -10.2336 2.00000
83 -10.2026 2.00000
84 -10.1691 2.00000
85 -10.1280 2.00000
86 -10.0864 2.00000
87 -10.0721 2.00000
88 -10.0222 2.00000
89 -9.9722 2.00000
90 -9.9062 2.00000
91 -9.8872 2.00000
92 -9.8505 2.00000
93 -9.7926 2.00000
94 -9.7379 2.00000
95 -9.6865 2.00000
96 -9.6591 2.00000
97 -9.6289 2.00000
98 -9.6110 2.00000
99 -9.5586 2.00000
100 -9.5090 2.00000
101 -9.4893 2.00000
102 -9.4696 2.00000
103 -9.4406 2.00000
104 -9.3862 2.00000
105 -9.3078 2.00000
106 -9.2947 2.00000
107 -9.2513 2.00000
108 -9.2115 2.00000
109 -9.2045 2.00000
110 -9.1829 2.00000
111 -9.1029 2.00000
112 -9.0880 2.00000
113 -9.0363 2.00000
114 -9.0182 2.00000
115 -8.9593 2.00000
116 -8.9373 2.00000
117 -8.8693 2.00000
118 -8.8330 2.00000
119 -8.8080 2.00000
120 -8.7215 2.00000
121 -8.7048 2.00000
122 -8.6651 2.00000
123 -8.6193 2.00000
124 -8.5623 2.00000
125 -8.5155 2.00000
126 -8.4953 2.00000
127 -8.4275 2.00000
128 -8.3697 2.00000
129 -8.3395 2.00000
130 -8.2875 2.00000
131 -8.2611 2.00000
132 -8.2086 2.00000
133 -8.1867 2.00000
134 -8.1290 2.00000
135 -8.1010 2.00000
136 -8.0631 2.00000
137 -8.0152 2.00000
138 -7.9605 2.00000
139 -7.9223 2.00000
140 -7.8804 2.00000
141 -7.8513 2.00000
142 -7.8064 2.00000
143 -7.7675 2.00000
144 -7.7461 2.00000
145 -7.6857 2.00000
146 -7.6541 2.00000
147 -7.6247 2.00000
148 -7.5806 2.00000
149 -7.5677 2.00000
150 -7.5383 2.00000
151 -7.4985 2.00000
152 -7.4787 2.00000
153 -7.4438 2.00000
154 -7.3997 2.00000
155 -7.3885 2.00000
156 -7.3397 2.00000
157 -7.3256 2.00000
158 -7.2963 2.00000
159 -7.2777 2.00000
160 -7.2323 2.00000
161 -7.2261 2.00000
162 -7.1679 2.00000
163 -7.1507 2.00000
164 -7.1152 2.00000
165 -7.0773 2.00000
166 -7.0596 2.00000
167 -7.0286 2.00000
168 -7.0082 2.00000
169 -6.9873 2.00000
170 -6.9184 2.00000
171 -6.8877 2.00000
172 -6.8707 2.00000
173 -6.8658 2.00000
174 -6.8554 2.00000
175 -6.8493 2.00000
176 -6.8187 2.00000
177 -6.7871 2.00000
178 -6.7380 2.00000
179 -6.7172 2.00000
180 -6.6951 2.00000
181 -6.6623 2.00000
182 -6.6213 2.00000
183 -6.5933 2.00000
184 -6.5609 2.00000
185 -6.5238 2.00000
186 -6.5082 2.00000
187 -6.4832 2.00000
188 -6.4529 2.00000
189 -6.3572 2.00000
190 -6.3427 2.00000
191 -6.3144 2.00000
192 -6.2647 2.00000
193 -6.2418 2.00000
194 -6.2103 2.00000
195 -6.1604 2.00000
196 -6.1236 2.00000
197 -6.1029 2.00000
198 -6.0841 2.00000
199 -6.0512 2.00000
200 -6.0219 2.00000
201 -5.9830 2.00000
202 -5.9411 2.00000
203 -5.8963 2.00000
204 -5.8777 2.00000
205 -5.8297 2.00000
206 -5.8008 2.00000
207 -5.7679 2.00000
208 -5.7182 2.00000
209 -5.6808 2.00000
210 -5.6428 2.00000
211 -5.6202 2.00000
212 -5.5292 2.00000
213 -5.4929 2.00000
214 -5.4551 2.00000
215 -5.3589 2.00000
216 -5.3214 2.00000
217 -5.2860 2.00000
218 -5.2351 2.00000
219 -5.1927 2.00000
220 -5.1518 2.00000
221 -5.1256 2.00000
222 -5.0977 2.00000
223 -5.0648 2.00000
224 -5.0446 2.00000
225 -5.0126 2.00000
226 -4.9892 2.00000
227 -4.9598 2.00000
228 -4.8513 2.00000
229 -4.7730 2.00000
230 -4.7526 2.00000
231 -4.7176 2.00000
232 -4.6552 2.00000
233 -4.6188 2.00000
234 -4.5751 2.00000
235 -4.5599 2.00000
236 -4.5122 2.00000
237 -4.4625 2.00000
238 -4.4434 2.00000
239 -4.3874 2.00000
240 -4.3602 2.00000
241 -4.2958 2.00000
242 -4.2400 2.00000
243 -4.2151 2.00000
244 -4.1064 2.00000
245 -4.0565 2.00000
246 -4.0054 2.00000
247 -3.9674 2.00000
248 -3.9060 2.00000
249 -3.8746 2.00000
250 -3.8480 2.00000
251 -3.8251 2.00000
252 -3.7101 2.00000
253 -3.6926 2.00000
254 -3.6651 2.00000
255 -3.5678 2.00000
256 -3.4935 2.00000
257 -3.4490 2.00000
258 -3.4221 2.00000
259 -3.3860 2.00000
260 -3.3568 2.00000
261 -3.3305 2.00000
262 -3.2668 2.00000
263 -3.2004 2.00000
264 -3.0988 2.00000
265 -3.0793 2.00000
266 -3.0008 2.00000
267 -2.9762 2.00000
268 -2.9142 2.00000
269 -2.8485 2.00000
270 -2.7775 2.00000
271 -2.7337 2.00002
272 -2.7060 2.00004
273 -2.6656 2.00013
274 -2.6355 2.00029
275 -2.5918 2.00090
276 -2.5831 2.00112
277 -2.5515 2.00233
278 -2.5141 2.00515
279 -2.4836 2.00924
280 -2.4447 2.01788
281 -2.3768 2.04381
282 -2.3325 2.06326
283 -2.2979 2.07090
284 -2.2610 2.05859
285 -2.2392 2.03464
286 -2.2237 2.00773
287 -2.1938 1.92701
288 -2.0851 1.27795
289 -2.0753 1.19768
290 -2.0277 0.79855
291 -1.9823 0.45005
292 -1.8677 -0.02953
293 -1.8238 -0.06840
294 -1.7945 -0.06986
295 -1.7383 -0.04918
296 -1.6303 -0.01114
297 -1.6048 -0.00697
298 -1.5147 -0.00097
299 -1.5038 -0.00074
300 -1.4682 -0.00029
301 -1.4161 -0.00007
302 -1.3100 -0.00000
303 -1.2738 -0.00000
304 -1.2080 -0.00000
305 -1.1074 -0.00000
306 -1.0681 -0.00000
307 -1.0310 -0.00000
308 -0.9330 -0.00000
309 -0.8696 -0.00000
310 -0.8166 -0.00000
311 -0.7094 -0.00000
312 -0.6529 -0.00000
313 -0.5966 -0.00000
314 -0.5469 -0.00000
315 -0.4425 -0.00000
316 -0.3656 -0.00000
317 -0.3416 -0.00000
318 -0.2494 -0.00000
319 -0.2355 -0.00000
320 -0.1842 -0.00000
321 -0.1215 -0.00000
322 -0.0965 -0.00000
323 -0.0422 -0.00000
324 0.0253 -0.00000
325 0.0634 -0.00000
326 0.0894 -0.00000
327 0.1428 -0.00000
328 0.1635 -0.00000
329 0.1932 -0.00000
330 0.2226 -0.00000
331 0.2581 -0.00000
332 0.2838 -0.00000
333 0.3475 -0.00000
334 0.3795 -0.00000
335 0.3968 -0.00000
336 0.4361 -0.00000
337 0.4720 -0.00000
338 0.5425 -0.00000
339 0.5885 -0.00000
340 0.6332 -0.00000
341 0.6567 -0.00000
342 0.6792 -0.00000
343 0.7205 -0.00000
344 0.7454 -0.00000
345 0.7874 -0.00000
346 0.8201 -0.00000
347 0.8395 -0.00000
348 0.8707 -0.00000
349 0.9082 -0.00000
350 0.9478 -0.00000
351 0.9611 -0.00000
352 0.9833 -0.00000
353 1.0420 -0.00000
354 1.0705 -0.00000
355 1.0871 -0.00000
356 1.1326 -0.00000
357 1.1556 -0.00000
358 1.2066 -0.00000
359 1.2492 -0.00000
360 1.2757 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.496 27.207 0.002 0.022 0.002 0.004 0.041 0.004
27.207 37.973 0.003 0.030 0.003 0.005 0.057 0.006
0.002 0.003 4.330 0.000 -0.002 8.077 0.001 -0.003
0.022 0.030 0.000 4.329 0.000 0.001 8.075 0.000
0.002 0.003 -0.002 0.000 4.325 -0.003 0.000 8.069
0.004 0.005 8.077 0.001 -0.003 15.077 0.001 -0.006
0.041 0.057 0.001 8.075 0.000 0.001 15.073 0.001
0.004 0.006 -0.003 0.000 8.069 -0.006 0.001 15.062
total augmentation occupancy for first ion, spin component: 1
6.666 -3.054 -0.887 1.681 -0.009 0.331 -0.644 0.003
-3.054 1.724 0.618 -1.357 0.017 -0.200 0.457 -0.003
-0.887 0.618 2.706 -0.373 -0.361 -0.746 0.116 0.215
1.681 -1.357 -0.373 3.788 -0.250 0.109 -1.098 0.111
-0.009 0.017 -0.361 -0.250 3.251 0.217 0.114 -0.803
0.331 -0.200 -0.746 0.109 0.217 0.228 -0.037 -0.087
-0.644 0.457 0.116 -1.098 0.114 -0.037 0.340 -0.041
0.003 -0.003 0.215 0.111 -0.803 -0.087 -0.041 0.225
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 184588.02701183220.47401************ -65.42385 39.04360 -7.57262
Hartree188826.91649187784.87153************ -116.43865 13.31977 76.29236
E(xc) -2232.97866 -2229.83060 -2229.80804 -1.25773 -0.01758 -0.03570
Local ************************371409.23825 127.07735 -47.99798 -86.63782
n-local 2007.66422 1890.28748 1935.02139 39.05170 -0.34010 -3.34908
augment -163.81747 -151.70212 -169.68906 -5.04126 -0.10453 1.16588
Kinetic 7501.68094 7403.01293 7447.84493 24.69092 0.84258 29.74546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 4.4334345 -12.6667143 10.1656542 2.6584826 4.7457476 9.6084737
in kB 0.9050173 -2.5857144 2.0751616 0.5426882 0.9687712 1.9614217
external PRESSURE = 0.1314881 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.106E+01 -.478E+02 0.174E+03 0.762E+00 0.471E+02 -.181E+03 -.370E+00 -.108E-01 0.671E+01 0.132E-02 -.897E-03 0.312E-02
-.192E+02 0.234E+02 0.162E+03 0.189E+02 -.214E+02 -.170E+03 -.403E-01 -.314E+01 0.779E+01 0.222E-03 -.218E-02 0.159E-02
0.126E+01 -.477E+01 0.411E+03 -.116E+01 0.476E+01 -.413E+03 -.483E-01 -.135E-01 0.162E+01 0.195E-07 -.908E-03 0.123E-02
0.270E+01 -.279E+01 0.413E+03 -.278E+01 0.305E+01 -.414E+03 0.122E+00 -.915E-01 0.130E+01 0.466E-03 -.610E-03 0.170E-02
-.388E+00 0.140E+01 0.295E+03 0.724E+00 -.128E+01 -.295E+03 -.113E-01 -.612E+00 -.424E+00 0.874E-03 -.709E-04 0.221E-02
0.867E+01 -.781E+01 0.166E+03 -.955E+01 0.949E+01 -.174E+03 0.919E+00 -.308E+01 0.646E+01 0.886E-03 -.175E-03 -.820E-04
0.125E+01 -.294E+01 0.519E+03 -.128E+01 0.291E+01 -.522E+03 0.391E-01 0.248E-01 0.257E+01 0.264E-03 -.956E-03 0.483E-03
0.283E+01 -.765E+02 0.193E+03 -.271E+01 0.741E+02 -.199E+03 0.254E+00 0.349E+01 0.499E+01 -.592E-03 -.104E-02 -.884E-03
-.674E+01 -.130E+01 0.427E+03 0.669E+01 0.117E+01 -.429E+03 0.126E+00 0.233E+00 0.156E+01 -.395E-04 -.102E-02 0.376E-03
0.239E+01 -.440E+01 0.417E+03 -.221E+01 0.419E+01 -.419E+03 -.161E+00 0.270E+00 0.111E+01 0.420E-03 -.118E-02 0.626E-03
-.458E+01 -.107E+02 0.292E+03 0.344E+01 0.100E+02 -.291E+03 0.111E+01 0.399E+00 -.583E-02 0.602E-03 -.670E-03 0.595E-03
0.819E+01 -.683E+01 0.176E+03 -.786E+01 0.577E+01 -.183E+03 -.666E+00 0.113E+01 0.515E+01 0.517E-03 -.888E-03 -.152E-02
-.178E+01 -.228E+01 0.525E+03 0.209E+01 0.202E+01 -.528E+03 -.225E+00 0.124E+00 0.235E+01 0.164E-03 -.892E-03 0.568E-03
-.465E+02 0.247E+02 0.224E+03 0.462E+02 -.253E+02 -.232E+03 -.146E+00 0.395E+00 0.834E+01 0.324E-03 -.120E-02 -.212E-02
-.282E+01 0.632E+01 0.428E+03 0.275E+01 -.627E+01 -.429E+03 -.123E+00 -.312E+00 0.716E+00 -.210E-03 0.946E-03 0.110E-02
-.598E+01 0.382E+01 0.415E+03 0.621E+01 -.397E+01 -.417E+03 -.267E+00 0.601E-01 0.131E+01 0.138E-03 0.374E-03 0.109E-02
-.187E+02 0.680E+01 0.301E+03 0.183E+02 -.693E+01 -.301E+03 0.468E+00 0.263E+00 0.494E-01 0.238E-03 -.696E-03 0.598E-04
-.485E+02 -.517E+01 0.197E+03 0.479E+02 0.283E+01 -.202E+03 0.733E-02 0.293E+01 0.378E+01 0.100E-02 0.574E-05 0.764E-03
-.360E+01 0.355E+01 0.526E+03 0.351E+01 -.389E+01 -.529E+03 0.335E-01 0.327E+00 0.241E+01 -.170E-03 0.774E-03 0.105E-02
-.367E+01 0.650E+02 0.177E+03 0.414E+01 -.634E+02 -.187E+03 -.506E+00 0.274E-01 0.104E+02 -.671E-04 0.464E-03 0.230E-02
0.876E+00 0.233E+01 0.414E+03 -.939E+00 -.230E+01 -.415E+03 -.158E+00 -.307E+00 0.139E+01 0.346E-03 0.103E-02 0.180E-02
-.300E+01 0.766E+01 0.412E+03 0.298E+01 -.716E+01 -.413E+03 0.177E+00 -.384E+00 0.984E+00 0.542E-05 0.932E-03 0.204E-02
-.715E+01 0.198E+02 0.311E+03 0.708E+01 -.197E+02 -.309E+03 0.366E+00 -.388E+00 -.230E+01 0.659E-04 0.697E-03 0.156E-02
-.493E+00 0.371E+01 0.520E+03 0.489E+00 -.321E+01 -.523E+03 0.316E-01 -.548E+00 0.263E+01 0.115E-03 0.911E-03 0.819E-03
-.443E+01 -.515E+01 0.412E+03 0.451E+01 0.476E+01 -.414E+03 0.161E-02 0.414E+00 0.146E+01 -.374E-03 -.985E-04 0.211E-02
-.639E+01 -.732E+01 0.286E+03 0.587E+01 0.712E+01 -.287E+03 0.305E+00 0.798E+00 0.110E+01 0.622E-04 0.292E-03 0.294E-02
0.321E+01 -.545E+00 0.406E+03 -.306E+01 0.375E+00 -.407E+03 -.205E+00 0.131E+00 0.943E+00 -.365E-03 0.521E-03 0.204E-02
-.993E+01 -.280E+02 0.174E+03 0.105E+02 0.264E+02 -.180E+03 -.199E+01 0.208E+01 0.502E+01 -.582E-03 0.598E-03 0.163E-02
-.948E+00 -.199E+01 0.517E+03 0.123E+01 0.154E+01 -.519E+03 -.249E+00 0.406E+00 0.235E+01 -.280E-03 -.899E-04 0.733E-03
0.297E+02 -.224E+02 0.161E+03 -.276E+02 0.221E+02 -.171E+03 -.147E+01 0.912E+00 0.106E+02 -.781E-03 0.590E-03 0.188E-02
-.276E+00 -.288E+01 0.520E+03 0.293E+00 0.289E+01 -.523E+03 -.501E-01 -.365E-02 0.281E+01 0.548E-04 -.461E-03 0.702E-03
0.327E+01 -.950E+01 0.426E+03 -.327E+01 0.929E+01 -.427E+03 -.218E-01 0.968E-01 0.144E+01 -.236E-03 -.108E-02 0.100E-02
0.887E+01 -.153E+02 0.297E+03 -.869E+01 0.153E+02 -.297E+03 -.341E+00 0.117E+00 0.924E+00 0.193E-03 -.466E-03 0.178E-02
-.467E+01 -.109E+02 0.417E+03 0.472E+01 0.106E+02 -.417E+03 -.151E+00 0.226E+00 0.747E+00 -.229E-03 -.778E-03 0.966E-03
-.118E+02 -.899E+01 0.299E+03 0.109E+02 0.862E+01 -.298E+03 0.100E+01 0.377E+00 -.802E+00 -.423E-03 0.134E-04 0.200E-02
-.592E+01 -.261E+02 0.205E+03 0.587E+01 0.247E+02 -.210E+03 -.301E+00 0.878E+00 0.525E+01 -.149E-02 0.410E-03 -.518E-03
-.606E+00 -.660E+01 0.526E+03 0.764E+00 0.615E+01 -.529E+03 -.122E+00 0.455E+00 0.249E+01 -.197E-03 -.995E-03 0.459E-03
0.265E+01 0.222E+02 0.208E+03 -.488E+01 -.206E+02 -.214E+03 0.177E+01 -.957E+00 0.686E+01 0.562E-03 -.194E-03 0.675E-03
0.296E+01 -.398E+01 0.525E+03 -.297E+01 0.386E+01 -.528E+03 -.425E-01 0.171E+00 0.264E+01 0.731E-04 -.115E-02 0.594E-03
0.480E+01 0.461E+01 0.417E+03 -.496E+01 -.448E+01 -.418E+03 0.157E-01 -.250E+00 0.143E+01 0.192E-03 -.508E-04 0.976E-03
0.151E+02 0.455E+01 0.306E+03 -.133E+02 -.365E+01 -.305E+03 -.183E+01 -.639E+00 -.828E+00 0.401E-03 -.792E-03 0.443E-03
0.394E+01 0.214E+01 0.431E+03 -.389E+01 -.165E+01 -.432E+03 0.492E-01 -.391E+00 0.997E+00 -.272E-03 -.638E-03 0.681E-03
0.310E+01 -.183E+01 0.325E+03 -.322E+01 0.171E+01 -.324E+03 0.451E+00 -.529E+00 -.173E+01 -.500E-03 -.900E-03 0.889E-03
0.204E+02 -.167E+01 0.195E+03 -.219E+02 0.466E+01 -.201E+03 0.120E+01 -.517E+01 0.221E+01 -.451E-03 -.116E-03 -.109E-02
0.350E+01 0.190E+01 0.528E+03 -.344E+01 -.194E+01 -.530E+03 -.280E-01 -.156E-01 0.241E+01 -.494E-04 -.131E-03 0.981E-03
0.950E+01 0.276E+01 0.204E+03 -.925E+01 -.662E+00 -.209E+03 -.462E+00 -.358E+01 0.476E+01 0.104E-04 -.148E-03 0.198E-02
-.554E-01 0.260E+01 0.522E+03 0.773E-01 -.264E+01 -.525E+03 -.678E-01 0.157E+00 0.274E+01 0.190E-03 0.281E-03 0.102E-02
-.970E+00 0.608E+01 0.411E+03 0.103E+01 -.632E+01 -.413E+03 -.383E-01 0.311E+00 0.161E+01 0.203E-03 0.136E-02 0.202E-02
-.170E+01 0.295E+01 0.293E+03 0.234E+01 -.267E+01 -.293E+03 -.796E+00 0.343E+00 0.182E+00 0.187E-03 0.499E-03 0.176E-02
0.729E+01 0.701E+01 0.417E+03 -.738E+01 -.691E+01 -.418E+03 0.468E-01 -.940E-01 0.130E+01 -.105E-03 0.133E-02 0.147E-02
0.872E+01 0.391E+01 0.296E+03 -.912E+01 -.418E+01 -.295E+03 0.464E+00 0.617E-02 -.252E+00 0.765E-05 0.381E-03 0.116E-02
-.785E+01 -.683E+01 0.164E+03 0.706E+01 0.719E+01 -.172E+03 0.671E+00 -.229E+00 0.641E+01 -.643E-03 0.174E-02 0.179E-02
0.144E+01 0.397E+01 0.520E+03 -.146E+01 -.409E+01 -.522E+03 0.592E-01 0.801E-02 0.268E+01 0.982E-04 0.139E-02 0.109E-02
0.134E+02 0.365E+02 0.165E+03 -.114E+02 -.356E+02 -.172E+03 -.105E+01 -.130E+01 0.549E+01 -.194E-03 0.683E-03 0.313E-02
-.191E+01 0.420E+01 0.519E+03 0.197E+01 -.417E+01 -.522E+03 -.135E+00 0.284E-01 0.276E+01 -.302E-04 0.117E-02 0.100E-02
-.104E+01 0.958E+01 0.286E+03 0.293E+00 -.992E+01 -.285E+03 0.707E+00 0.103E+00 -.459E+00 -.289E-03 0.121E-02 0.266E-02
0.182E+01 0.114E+01 0.519E+03 -.199E+01 -.844E+00 -.521E+03 0.141E+00 -.262E+00 0.237E+01 0.409E-04 0.716E-03 0.596E-03
0.137E+02 -.584E+01 0.292E+03 -.120E+02 0.680E+01 -.292E+03 -.163E+01 -.371E+00 -.321E+00 -.300E-03 -.351E-03 0.219E-02
-.127E+01 -.550E+01 0.520E+03 0.117E+01 0.541E+01 -.523E+03 0.101E-01 0.136E+00 0.260E+01 -.486E-04 -.102E-02 0.365E-03
-.453E+01 -.234E+02 0.313E+03 0.459E+01 0.236E+02 -.313E+03 -.655E+00 0.945E+00 -.724E+00 -.195E-03 -.692E-03 0.397E-03
-.179E+01 -.513E+00 0.530E+03 0.179E+01 0.752E+00 -.533E+03 -.576E-01 -.189E+00 0.289E+01 -.149E-03 -.665E-03 0.685E-03
0.789E+01 0.116E+02 0.324E+03 -.599E+01 -.113E+02 -.324E+03 -.171E+01 -.440E+00 -.850E-01 -.440E-03 -.184E-03 0.111E-03
0.213E+01 0.536E+01 0.527E+03 -.212E+01 -.475E+01 -.529E+03 -.111E-01 -.530E+00 0.213E+01 -.798E-04 0.119E-02 0.102E-02
0.138E+02 0.117E+02 0.295E+03 -.122E+02 -.110E+02 -.295E+03 -.154E+01 -.832E+00 0.108E+00 -.310E-03 0.132E-02 0.206E-02
-.212E+02 0.440E+02 -.388E+03 0.206E+02 -.646E+02 0.399E+03 0.543E+00 0.206E+02 -.115E+02 -.329E-02 0.265E-02 0.509E-03
0.503E+02 -.280E+02 -.530E+03 -.724E+02 0.369E+02 0.523E+03 0.227E+02 -.854E+01 0.808E+01 -.496E-02 -.528E-03 -.773E-02
-.486E+02 0.376E+02 -.327E+03 0.576E+02 -.443E+02 0.338E+03 -.896E+01 0.687E+01 -.100E+02 -.151E-02 0.964E-03 0.326E-02
0.533E+02 0.675E+02 -.161E+03 -.623E+02 -.710E+02 0.156E+03 0.922E+01 0.326E+01 0.486E+01 -.454E-03 -.120E-02 0.837E-02
-.389E+01 0.115E+02 -.427E+03 0.102E+02 -.826E+01 0.439E+03 -.552E+01 -.349E+01 -.130E+02 0.170E-02 0.245E-02 -.147E-02
-.395E+02 0.757E+02 -.511E+03 0.449E+02 -.929E+02 0.505E+03 -.501E+01 0.170E+02 0.686E+01 0.217E-02 -.442E-02 -.677E-02
0.248E+02 0.677E+00 -.364E+03 -.349E+02 -.159E+01 0.376E+03 0.997E+01 0.113E+01 -.122E+02 0.269E-02 -.556E-02 0.262E-02
-.499E+02 -.614E+02 -.266E+03 0.687E+02 0.774E+02 0.271E+03 -.189E+02 -.161E+02 -.525E+01 -.283E-03 -.296E-02 0.257E-02
-.227E+02 0.750E+02 -.569E+02 0.220E+02 -.100E+03 0.517E+02 0.811E+00 0.241E+02 0.618E+01 -.184E-02 -.242E-02 -.311E-02
-.952E+01 -.826E+02 -.357E+03 0.317E+01 0.912E+02 0.363E+03 0.657E+01 -.909E+01 -.618E+01 -.724E-03 0.433E-02 -.153E-02
-.270E+02 -.610E+02 -.433E+03 0.406E+02 0.716E+02 0.420E+03 -.135E+02 -.108E+02 0.140E+02 0.316E-02 -.222E-02 -.702E-02
0.113E+01 0.156E+02 -.188E+03 0.323E+00 -.195E+02 0.185E+03 -.111E+01 0.437E+01 0.270E+01 -.477E-04 -.279E-03 0.285E-02
0.257E+02 -.408E+02 -.169E+03 -.309E+02 0.464E+02 0.167E+03 0.547E+01 -.558E+01 0.153E+01 -.186E-02 -.232E-02 0.266E-02
-.198E+02 -.467E+02 -.307E+03 0.232E+02 0.507E+02 0.309E+03 -.394E+01 -.410E+01 -.172E+01 -.403E-02 0.143E-02 0.102E-02
-.477E+02 -.923E+02 -.493E+03 0.612E+02 0.104E+03 0.488E+03 -.133E+02 -.118E+02 0.584E+01 -.444E-02 0.250E-02 -.591E-02
-.190E+02 0.487E+02 -.107E+03 0.202E+02 -.690E+02 0.105E+03 -.156E+01 0.208E+02 0.261E+01 0.257E-03 0.302E-02 0.302E-02
0.421E+02 0.567E+01 -.510E+03 -.560E+02 0.286E+01 0.505E+03 0.137E+02 -.863E+01 0.553E+01 0.309E-02 -.695E-03 -.393E-02
-.295E+02 -.584E+02 -.257E+03 0.441E+02 0.641E+02 0.247E+03 -.143E+02 -.556E+01 0.102E+02 0.211E-03 0.196E-02 0.358E-02
-.549E+02 0.771E+02 -.327E+03 0.652E+02 -.913E+02 0.321E+03 -.105E+02 0.145E+02 0.631E+01 -.280E-03 0.727E-03 0.697E-03
0.426E+02 0.401E+00 -.126E+03 -.614E+02 0.891E+01 0.119E+03 0.195E+02 -.944E+01 0.676E+01 0.234E-02 -.226E-02 0.567E-02
-.531E+02 0.565E+02 -.230E+03 0.642E+02 -.710E+02 0.233E+03 -.110E+02 0.144E+02 -.295E+01 0.226E-02 0.828E-03 0.457E-02
0.685E+02 0.626E+02 -.901E+02 -.746E+02 -.695E+02 0.874E+02 0.584E+01 0.711E+01 0.342E+01 -.288E-02 -.361E-02 -.314E-02
-.255E+02 -.233E+02 -.127E+03 0.254E+02 0.925E+01 0.129E+03 0.440E+00 0.144E+02 -.111E+01 -.587E-02 -.357E-03 -.449E-02
-.145E+03 -.276E+02 -.281E+03 0.165E+03 0.390E+02 0.281E+03 -.209E+02 -.110E+02 -.610E+00 -.153E-02 -.285E-02 0.156E-03
-.905E+01 0.592E+02 -.476E+03 0.713E+01 -.765E+02 0.466E+03 0.245E+01 0.177E+02 0.112E+02 -.117E-02 0.259E-02 -.632E-02
0.852E+02 0.115E+02 -.386E+03 -.103E+03 -.483E+01 0.407E+03 0.177E+02 -.683E+01 -.205E+02 -.397E-02 -.234E-02 -.173E-02
0.492E+02 0.929E+02 -.216E+03 -.510E+02 -.112E+03 0.216E+03 0.250E+01 0.195E+02 0.538E+00 0.763E-03 -.143E-02 0.684E-03
0.637E+02 -.836E+02 -.907E+02 -.765E+02 0.958E+02 0.908E+02 0.129E+02 -.123E+02 -.449E+00 0.273E-02 -.392E-02 0.405E-02
-.167E+02 -.238E+02 -.290E+03 0.265E+02 0.359E+02 0.280E+03 -.973E+01 -.120E+02 0.916E+01 -.307E-02 -.198E-02 -.102E-02
0.299E+02 0.198E+02 -.446E+03 -.326E+02 -.346E+02 0.458E+03 0.196E+01 0.146E+02 -.126E+02 -.952E-03 0.159E-02 -.540E-05
0.361E+02 -.254E+02 -.396E+03 -.524E+02 0.334E+02 0.383E+03 0.162E+02 -.757E+01 0.136E+02 0.678E-03 -.110E-02 -.133E-02
0.409E+01 -.509E+02 -.406E+03 0.781E+01 0.566E+02 0.401E+03 -.112E+02 -.600E+01 0.563E+01 0.322E-02 0.200E-02 -.110E-02
-.221E+01 -.229E+02 -.119E+03 0.873E+00 0.351E+02 0.116E+03 0.114E+01 -.117E+02 0.333E+01 0.400E-02 0.100E-04 0.746E-02
0.621E+02 0.461E+02 -.366E+03 -.775E+02 -.380E+02 0.360E+03 0.159E+02 -.776E+01 0.637E+01 0.268E-02 0.252E-02 -.143E-02
0.786E+01 -.480E+02 -.382E+03 -.252E+01 0.601E+02 0.390E+03 -.556E+01 -.122E+02 -.763E+01 0.295E-02 0.393E-03 0.524E-04
-.367E+01 -.176E+02 0.995E+01 0.105E+02 0.274E+02 -.144E+02 -.759E+01 -.923E+01 0.451E+01 0.254E-02 -.203E-02 0.740E-02
-.545E+02 0.182E+03 -.656E+03 0.562E+02 -.212E+03 0.645E+03 -.134E+01 0.297E+02 0.108E+02 0.198E-02 -.137E-02 0.176E-02
0.238E+02 -.153E+01 -.314E+03 -.234E+02 0.222E+01 0.314E+03 -.180E+01 0.288E+00 0.854E+00 -.104E-02 0.121E-02 -.326E-03
-.268E+02 -.142E+02 -.368E+03 0.247E+02 0.949E+01 0.363E+03 0.192E+01 0.510E+01 0.491E+01 0.993E-03 -.148E-02 0.366E-04
0.113E+02 -.103E+02 -.377E+03 -.806E+01 0.740E+01 0.373E+03 -.280E+01 0.316E+01 0.403E+01 0.162E-03 -.471E-03 -.161E-02
-.175E+02 0.189E+02 -.352E+03 0.176E+02 -.162E+02 0.349E+03 0.883E-01 -.226E+01 0.300E+01 -.285E-03 0.112E-03 -.112E-02
0.200E+02 -.316E+02 -.375E+03 -.148E+02 0.305E+02 0.370E+03 -.529E+01 0.131E+01 0.497E+01 -.110E-02 0.670E-03 0.505E-04
0.431E+01 -.901E+01 -.402E+03 -.634E+01 0.102E+02 0.401E+03 0.230E+01 -.119E+01 0.710E+00 -.689E-03 0.105E-02 0.240E-03
0.728E+01 0.189E+02 -.284E+03 -.417E+01 -.156E+02 0.281E+03 -.290E+01 -.342E+01 0.334E+01 -.406E-03 0.286E-03 0.248E-04
-.153E+02 -.160E+02 -.409E+03 0.142E+02 0.136E+02 0.406E+03 0.134E+01 0.261E+01 0.257E+01 0.328E-03 0.130E-03 0.258E-03
0.127E+01 0.115E+02 -.363E+03 -.150E+01 -.123E+02 0.363E+03 -.101E+00 0.986E+00 -.217E+00 0.478E-03 -.396E-03 0.109E-02
0.111E+02 0.455E+02 -.325E+03 -.277E+01 -.461E+02 0.317E+03 -.874E+01 0.320E+00 0.791E+01 0.800E-03 -.202E-02 0.757E-03
-.324E+02 -.803E+02 -.283E+03 0.346E+02 0.760E+02 0.284E+03 -.135E+01 0.334E+01 -.938E+00 -.500E-03 -.758E-03 -.128E-03
-.410E+02 0.167E+02 -.304E+03 0.391E+02 -.136E+02 0.305E+03 0.167E+01 -.314E+01 -.780E+00 -.191E-03 0.532E-03 -.140E-02
-.235E+02 0.122E+02 -.315E+03 0.194E+02 -.184E+02 0.312E+03 0.395E+01 0.603E+01 0.293E+01 -.311E-03 -.794E-03 -.439E-03
0.374E+02 0.150E+02 -.199E+03 -.364E+02 -.132E+02 0.207E+03 -.951E+00 -.198E+01 -.820E+01 -.144E-02 0.642E-03 -.348E-04
0.392E+02 -.362E+02 -.405E+03 -.383E+02 0.374E+02 0.405E+03 -.130E+01 -.142E+01 0.321E+00 0.321E-03 -.758E-03 -.989E-03
0.143E+02 0.102E-01 -.293E+03 -.152E+02 0.102E+01 0.292E+03 0.598E+00 -.985E+00 0.105E+01 0.683E-06 -.179E-03 -.522E-03
-.295E+01 -.135E+02 -.373E+03 0.433E+01 0.162E+02 0.364E+03 -.113E+01 -.206E+01 0.908E+01 0.116E-02 0.102E-02 -.609E-03
-.226E+02 -.178E+00 -.404E+03 0.215E+02 -.280E+01 0.403E+03 0.144E+01 0.293E+01 0.133E+01 0.131E-02 -.228E-03 -.135E-02
0.989E+01 0.309E+02 -.301E+03 -.112E+02 -.273E+02 0.300E+03 0.147E+01 -.441E+01 0.458E+00 0.119E-02 0.122E-02 -.789E-03
0.252E+01 -.145E+01 -.427E+03 -.396E+01 0.491E+01 0.423E+03 0.142E+01 -.380E+01 0.470E+01 0.596E-03 0.310E-03 -.136E-02
-.277E+02 0.181E+01 -.376E+03 0.268E+02 -.431E+01 0.373E+03 0.910E+00 0.202E+01 0.306E+01 -.870E-03 0.113E-02 -.911E-03
0.279E+02 0.713E+01 -.413E+03 -.246E+02 -.927E+01 0.410E+03 -.344E+01 0.248E+01 0.306E+01 -.983E-03 0.310E-04 -.103E-02
-.442E+01 0.177E+02 -.371E+03 0.563E+01 -.131E+02 0.367E+03 -.116E+01 -.445E+01 0.433E+01 0.170E-02 -.201E-02 0.350E-04
0.459E+01 -.126E+02 -.329E+03 -.789E+01 0.151E+02 0.330E+03 0.338E+01 -.320E+01 -.656E-01 0.526E-03 0.176E-02 -.114E-02
-.473E+01 -.301E+00 -.262E+03 0.474E+01 0.295E+00 0.262E+03 -.126E-01 0.608E-02 -.134E+00 -.212E-03 -.399E-03 -.885E-03
0.133E+03 -.135E+02 -.574E+03 -.134E+03 0.128E+02 0.574E+03 0.189E+00 0.767E+00 0.429E+00 -.664E-03 -.265E-02 0.112E-02
0.131E+02 -.704E+02 -.559E+03 -.142E+02 0.721E+02 0.564E+03 0.200E+01 -.291E+01 -.438E+01 0.389E-03 -.230E-02 0.693E-02
-.869E+02 0.134E+02 -.618E+03 0.853E+02 -.132E+02 0.619E+03 -.131E+01 0.765E+00 0.146E+01 -.511E-02 -.373E-02 0.144E-02
0.436E+02 -.299E+02 -.667E+02 -.481E+02 0.329E+02 0.668E+02 0.459E+01 -.300E+01 -.127E+00 0.461E-05 -.138E-03 -.192E-03
0.988E+01 0.505E+02 -.769E+02 -.110E+02 -.556E+02 0.786E+02 0.111E+01 0.512E+01 -.168E+01 -.428E-04 -.392E-04 -.231E-03
-.213E+02 0.126E+01 -.301E+02 0.233E+02 -.139E+01 0.250E+02 -.197E+01 0.139E+00 0.511E+01 -.130E-03 -.164E-03 -.267E-03
0.485E+02 0.506E+02 -.148E+03 -.505E+02 -.547E+02 0.149E+03 0.276E+01 0.437E+01 -.872E+00 0.225E-03 -.106E-03 0.112E-04
0.528E+02 -.376E+02 -.112E+03 -.562E+02 0.406E+02 0.109E+03 0.336E+01 -.291E+01 0.318E+01 -.288E-03 -.574E-03 -.870E-04
0.206E+02 -.377E+02 -.183E+03 -.204E+02 0.407E+02 0.188E+03 -.186E+00 -.293E+01 -.480E+01 0.188E-03 -.789E-03 0.280E-04
-.146E+02 -.773E+02 -.118E+03 0.158E+02 0.836E+02 0.117E+03 -.120E+01 -.524E+01 0.153E+01 -.145E-03 -.347E-03 0.706E-03
0.276E+02 0.129E+02 -.118E+03 -.275E+02 -.135E+02 0.121E+03 -.339E+00 0.714E+00 -.260E+01 -.697E-03 0.191E-04 0.580E-04
-.369E+02 -.222E+02 -.881E+02 0.407E+02 0.244E+02 0.915E+02 -.374E+01 -.225E+01 -.335E+01 -.451E-04 -.733E-04 -.120E-03
-.258E+02 -.492E+02 -.165E+03 0.268E+02 0.530E+02 0.168E+03 -.120E+01 -.423E+01 -.288E+01 -.645E-03 -.927E-03 0.204E-03
0.132E+02 0.457E+02 -.171E+03 -.148E+02 -.482E+02 0.174E+03 0.226E+01 0.321E+01 -.294E+01 -.235E-04 0.549E-06 -.409E-03
-.699E+02 0.272E+02 -.130E+03 0.780E+02 -.310E+02 0.127E+03 -.585E+01 0.267E+01 0.188E+01 -.627E-03 -.736E-03 0.324E-03
-----------------------------------------------------------------------------------------------
0.154E+02 -.268E+02 -.242E+03 -.327E-12 0.284E-12 0.405E-11 -.156E+02 0.269E+02 0.242E+03 -.967E-02 -.304E-01 0.712E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.670675 -0.705251 -0.301971
-2.39143 18.28492 10.79530 -0.363212 -1.142649 -0.391577
8.90215 15.88120 8.06106 0.049755 -0.024143 0.054644
0.13751 17.08306 8.06106 0.042436 0.173605 0.020475
-0.53805 18.88584 9.42818 0.326743 -0.495748 -0.033336
-1.04031 14.67935 10.79530 0.037756 -1.400366 -1.303738
-1.71587 16.48213 6.69394 0.013425 -0.008127 -0.095776
7.72433 13.47749 10.79530 0.377238 1.159707 -0.939942
6.54652 11.07378 8.06106 0.077791 0.096843 0.082290
10.25328 12.27563 8.06106 0.019844 0.066258 -0.107530
9.57771 14.07842 9.42818 -0.023323 -0.248002 0.365540
9.07546 9.87192 10.79530 -0.333123 0.069159 -1.069565
8.39990 11.67470 6.69394 0.084295 -0.140552 -0.040292
5.36870 8.67006 10.79530 -0.385366 -0.131620 0.234833
4.19088 6.26635 8.06106 -0.193371 -0.263802 -0.147873
7.89764 7.46821 8.06106 -0.037444 -0.093952 0.038603
7.22208 9.27099 9.42818 0.060095 0.127107 0.350762
6.71982 5.06449 10.79530 -0.608785 0.591043 -1.267332
6.04426 6.86728 6.69394 -0.049571 -0.009729 0.005966
3.01306 3.86264 10.79530 -0.035289 1.620202 0.940276
1.83524 1.45892 8.06106 -0.218823 -0.270584 0.054328
5.54200 2.66078 8.06106 0.156482 0.118877 -0.004462
4.86644 4.46357 9.42818 0.291338 -0.319858 -0.482157
3.68862 2.05985 6.69394 0.028697 -0.047114 -0.032406
3.84427 18.28492 8.06106 0.089824 0.015986 0.021589
6.21756 0.85800 9.42818 -0.212043 0.589646 0.389862
10.59988 0.25707 8.06106 -0.051841 -0.039755 -0.163364
6.37321 17.08306 10.79530 -1.377978 0.429534 -0.988663
5.69765 18.88584 6.69394 0.031679 -0.041267 -0.025823
2.66645 15.88120 10.79530 0.629660 0.644478 0.698606
1.99089 17.68399 6.69394 -0.031327 0.002835 -0.165433
1.48863 13.47749 8.06106 -0.017604 -0.108925 0.056594
0.81307 15.28027 9.42818 -0.160628 0.139579 0.340379
5.19539 14.67935 8.06106 -0.090945 -0.068216 -0.074894
4.51983 16.48213 9.42818 0.070873 0.007229 -0.084011
4.01758 12.27563 10.79530 -0.349465 -0.552840 -0.408928
3.34201 14.07842 6.69394 0.036025 0.006366 -0.093622
0.31082 11.07378 10.79530 -0.448797 0.655490 0.726247
-0.36475 12.87656 6.69394 -0.044245 0.042800 -0.111294
-0.86700 8.67006 8.06106 -0.140434 -0.120078 0.031552
-1.54256 10.47285 9.42818 -0.063209 0.255790 -0.008465
2.83976 9.87192 8.06106 0.096227 0.097015 0.047775
2.16420 11.67470 9.42818 0.334883 -0.656350 -0.432307
1.66194 7.46821 10.79530 -0.262556 -2.186991 -3.458486
0.98638 9.27099 6.69394 0.029147 -0.054770 -0.027627
10.42658 6.26635 10.79530 -0.214933 -1.480178 -0.105680
9.75102 8.06914 6.69394 -0.044683 0.111259 -0.137837
9.24876 3.86264 8.06106 0.023139 0.066910 0.042222
8.57320 5.66542 9.42818 -0.153378 0.629506 0.430919
0.48412 5.06449 8.06106 -0.040197 0.010805 -0.021904
-0.19144 6.86728 9.42818 0.065340 -0.261153 0.367723
11.77770 2.66078 10.79530 -0.124076 0.141337 -1.314845
11.10214 4.46357 6.69394 0.044032 -0.111542 -0.122008
8.07094 1.45892 10.79530 0.899867 -0.331041 -1.093591
7.39538 3.26171 6.69394 -0.072454 0.055805 -0.154880
9.92432 2.05985 9.42818 -0.038043 -0.230216 0.245868
-0.01814 0.85800 6.69394 -0.031738 0.035283 -0.105514
8.22659 17.68399 9.42818 0.011581 0.586606 0.042430
7.04877 15.28027 6.69394 -0.088569 0.053098 -0.071549
5.87095 12.87656 9.42818 -0.592852 1.081744 -0.165255
4.69314 10.47285 6.69394 -0.061226 0.048340 -0.166965
3.51532 8.06914 9.42818 0.194675 -0.120525 -0.469162
2.33750 5.66542 6.69394 0.001177 0.082711 -0.015374
1.15968 3.26171 9.42818 0.144471 -0.140290 0.210085
6.53407 16.46792 12.36912 -0.051078 -0.000119 -0.170903
7.59915 19.00060 12.86735 0.588437 0.337041 1.121051
8.71056 2.04785 12.22359 0.124854 0.225948 0.394510
10.07183 4.83135 11.90724 0.163276 -0.296346 -0.521394
11.41225 2.43469 12.45847 0.775553 -0.243303 -0.375856
8.10754 6.84388 12.95459 0.380870 -0.211486 0.873200
9.25885 9.40061 12.40794 -0.093753 0.210877 -0.056407
10.76131 7.18535 12.16561 -0.056639 -0.147573 -0.249882
7.54651 12.02559 11.59176 0.103529 -1.169424 0.938867
8.33817 14.24932 12.28737 0.221486 -0.436513 -0.184565
10.04769 11.98002 12.62269 0.074629 -0.173704 0.915364
9.38575 17.02904 11.87201 0.338036 0.425013 -0.245336
3.12452 13.29416 11.84558 0.240511 -0.007407 -0.074403
3.77848 15.79518 12.15595 -0.476761 -0.111958 -0.325810
5.59442 13.59353 12.73072 0.205569 0.187360 0.479549
2.04775 18.10405 11.64845 -0.379920 0.496349 -0.164021
6.31208 1.38478 12.76013 -0.231515 -0.095866 0.558511
4.85611 18.29205 12.11130 0.366381 0.135026 -0.010114
4.22839 3.69120 12.24663 -0.182432 0.318718 0.070045
5.70250 6.12914 11.81466 0.704222 -0.132776 0.179917
6.94802 3.94831 11.99995 0.084834 -0.135563 0.513757
4.01003 8.84290 11.88702 -0.353819 0.174819 0.707245
4.75678 11.15086 11.83676 0.323683 0.366125 0.191465
6.34901 8.78757 12.35589 -1.051478 0.395927 -0.711095
-0.01519 5.11956 12.75497 0.531714 0.414877 0.900944
1.34708 7.64662 12.41412 0.326424 -0.199232 0.155713
-0.51934 10.11300 12.00596 0.700674 0.471291 0.177651
0.20051 12.62691 11.62666 0.090300 -0.096252 -0.348985
1.81607 10.69570 12.26727 0.077709 0.000636 -0.188150
-1.34458 14.87072 12.48008 -0.752012 -0.222321 -0.013150
-0.50849 17.44376 12.46459 -0.084466 0.422059 0.454604
1.31288 15.12742 12.41357 0.658475 -0.308843 0.098184
0.62594 0.48876 11.67660 -0.189903 0.459665 0.287114
1.90530 3.03856 12.34882 0.505280 0.313430 -0.185942
3.56634 0.74574 12.31341 -0.207742 -0.035486 -0.148349
2.51092 5.50081 11.38060 -0.740860 0.516835 0.094238
4.63103 8.52372 14.47961 0.347387 0.127870 -0.387421
9.91619 3.26933 12.85921 -1.396965 0.979165 0.094038
9.50114 7.79081 13.25124 -0.180821 0.357508 0.487632
8.52273 12.56496 13.12224 0.456211 0.212849 0.240912
7.95367 17.33780 13.04573 0.180676 0.430250 0.729307
4.08503 14.28045 13.09370 -0.058695 0.198269 0.158363
4.85504 16.85243 13.25519 0.264477 0.012650 -0.266385
3.33643 18.91931 12.66090 0.217179 -0.178241 0.311258
7.33646 2.66028 13.35297 0.214160 0.227457 -0.241989
5.56524 4.62359 13.07190 -0.332997 0.198495 0.131083
6.46655 7.19086 13.09131 -0.376972 -0.238271 0.000242
4.97860 9.76712 13.22736 0.816200 -0.938215 -0.300119
6.11240 11.95918 12.86124 -0.162678 -0.034542 0.081540
1.49975 5.87664 12.88875 -0.170905 -0.224435 -0.155079
2.41548 9.11762 12.64687 0.010169 -0.138286 -0.608205
0.54607 11.19878 13.45207 -0.393947 -0.217247 0.514143
1.50880 13.37376 12.65204 -0.285275 0.041540 -0.335545
-0.04341 15.91300 13.07361 0.251739 0.660150 0.586414
0.76812 18.37726 13.26845 0.290817 -0.048090 0.030200
1.90791 1.36165 12.74670 0.153342 -0.838825 -0.008015
2.95061 4.04278 13.45918 -0.014295 -0.331628 0.656820
11.97064 0.85649 13.16422 -0.037109 -0.482834 0.184251
10.94241 5.62129 13.40344 -0.049445 0.338931 -0.026753
10.61649 10.42416 13.16918 0.052277 0.088891 -0.067839
9.46656 15.52403 12.91313 0.081118 -0.637981 0.109967
6.60267 9.21636 22.53028 -0.002145 -0.000851 -0.009496
2.76601 9.43700 16.07493 -0.405899 0.006649 0.102459
4.21977 9.38667 15.57521 0.892370 -1.297931 1.454645
5.16031 9.04668 16.75264 -2.913417 0.966492 1.852992
5.68434 9.81644 22.55355 0.008825 -0.004249 0.001496
6.38033 8.19534 22.86449 0.003995 0.006012 -0.001528
6.99658 9.18880 21.50627 -0.000199 -0.000332 0.009074
2.20335 8.48926 16.26034 0.722393 0.243234 -0.107062
2.10513 10.03011 15.43083 0.036293 0.093450 0.059267
2.82176 9.99634 17.00904 0.011117 0.030334 0.554854
4.45272 10.39070 15.21026 0.066553 1.060239 0.275810
2.55673 8.83737 14.08729 -0.284376 0.144480 0.882437
7.34898 9.66478 23.19755 -0.001737 -0.002351 -0.003141
5.39999 9.95088 17.35992 -0.261840 -0.337167 -0.108426
4.62965 8.29962 17.43497 0.645814 0.729844 -0.634325
6.05566 8.64121 16.45063 2.236248 -1.058422 -0.979575
-----------------------------------------------------------------------------------
total drift: -0.161266 0.072030 0.074229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -776.0146929061 eV
energy without entropy= -776.0154685313 energy(sigma->0) = -776.01495145
d Force = 0.1101754E-01[-0.135E-03, 0.222E-01] d Energy = 0.1103579E-01-0.182E-04
d Force =-0.3404718E+02[-0.339E+02,-0.341E+02] d Ewald =-0.3404731E+02 0.131E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.3396230E+00 (-0.5105580E+02)
number of electron 577.9999790 magnetization
augmentation part 8.6097789 magnetization
free energy = -0.775675068525E+03 energy without entropy= -0.775682021716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.1554654E+01 (-0.1729680E+01)
number of electron 577.9999791 magnetization
augmentation part 8.6832250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
0.6754
free energy = -0.777229722824E+03 energy without entropy= -0.777222707392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.5098925E-01 (-0.8498250E-01)
number of electron 577.9999790 magnetization
augmentation part 8.6359754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
0.6154 0.6154
free energy = -0.777178733574E+03 energy without entropy= -0.777227532965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.7970778E-01 (-0.8041347E-01)
number of electron 577.9999791 magnetization
augmentation part 8.6424364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
1.2211 1.2211 0.2817
free energy = -0.777099025795E+03 energy without entropy= -0.777092623960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.5147778E-01 (-0.2923165E-01)
number of electron 577.9999791 magnetization
augmentation part 8.5952546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
1.4048 1.1943 0.8105 0.2726
free energy = -0.777047548013E+03 energy without entropy= -0.777052641701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.9423651E-03 (-0.7712897E-02)
number of electron 577.9999791 magnetization
augmentation part 8.5774866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9356
1.7412 0.2722 0.9399 0.9399 0.7849
free energy = -0.777048490378E+03 energy without entropy= -0.777050461063E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.7655955E-03 (-0.2136989E-02)
number of electron 577.9999791 magnetization
augmentation part 8.5949311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.0687 0.9912 0.9912 0.2721 0.7814 0.6448
free energy = -0.777047724783E+03 energy without entropy= -0.777049574253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.3162484E-03 (-0.8454830E-03)
number of electron 577.9999791 magnetization
augmentation part 8.5956209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
2.1682 1.0055 1.0055 0.8934 0.8934 0.2720 0.4511
free energy = -0.777048041031E+03 energy without entropy= -0.777049897892E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1707913E-03 (-0.1553541E-03)
number of electron 577.9999791 magnetization
augmentation part 8.5964503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
2.2650 1.1669 1.1669 0.9459 0.9459 0.6848 0.2721 0.4406
free energy = -0.777047870240E+03 energy without entropy= -0.777049978129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.2693961E-04 (-0.6547194E-04)
number of electron 577.9999791 magnetization
augmentation part 8.5986414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0128
2.4587 1.3305 1.3305 0.9533 0.9533 0.2721 0.7896 0.5953 0.4319
free energy = -0.777047843300E+03 energy without entropy= -0.777049764939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.4764773E-04 (-0.3354971E-04)
number of electron 577.9999791 magnetization
augmentation part 8.5959118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
2.5331 1.3754 1.3754 0.8507 0.8507 0.8967 0.8967 0.2721 0.5594 0.4258
free energy = -0.777047890948E+03 energy without entropy= -0.777050064077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 12) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.1415196E-04 (-0.7162167E-05)
number of electron 577.9999791 magnetization
augmentation part 8.5963990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0150
2.5839 1.5630 0.9558 0.9558 1.2056 0.9810 0.9810 0.2721 0.6857 0.5530
0.4283
free energy = -0.777047905100E+03 energy without entropy= -0.777050032473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 13) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.1413457E-04 (-0.1028389E-04)
number of electron 577.9999791 magnetization
augmentation part 8.5968151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
2.6269 1.5655 1.3947 0.9775 0.9775 0.9270 0.9270 0.2721 0.6702 0.6702
0.5414 0.4297
free energy = -0.777047919235E+03 energy without entropy= -0.777050060206E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 14) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1654030E-04 (-0.3563970E-05)
number of electron 577.9999791 magnetization
augmentation part 8.5967785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
2.6319 1.8011 0.9660 0.9660 1.1306 1.0408 1.0408 0.7205 0.7205 0.2721
0.6988 0.5825 0.4303
free energy = -0.777047935775E+03 energy without entropy= -0.777050068228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 15) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1763228E-04 (-0.7460701E-06)
number of electron 577.9999791 magnetization
augmentation part 8.5969792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.6744 1.8973 0.9273 0.9273 1.1801 1.1801 1.0801 0.7892 0.7892 0.2721
0.7785 0.7785 0.5542 0.4296
free energy = -0.777047953407E+03 energy without entropy= -0.777050102532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 16) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2249048E-04 (-0.7562276E-06)
number of electron 577.9999791 magnetization
augmentation part 8.5971057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
2.6862 2.0325 1.5435 1.2930 0.9837 0.9837 0.7321 0.7321 0.9343 0.9343
0.8478 0.2721 0.5667 0.4299 0.4554
free energy = -0.777047975898E+03 energy without entropy= -0.777050118733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 17) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.2362890E-04 (-0.1117573E-05)
number of electron 577.9999791 magnetization
augmentation part 8.5969799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0377
2.7091 2.1268 1.5103 1.5103 0.8817 0.8817 0.9258 0.9258 0.8907 0.8907
0.8403 0.8403 0.2721 0.5564 0.4297 0.4108
free energy = -0.777047999527E+03 energy without entropy= -0.777050144602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 18) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1629324E-04 (-0.3780298E-06)
number of electron 577.9999791 magnetization
augmentation part 8.5969201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
2.9880 2.4133 1.6746 1.3983 1.0113 1.0113 1.0471 1.0471 0.2721 0.9522
0.9522 0.7271 0.7271 0.7300 0.5642 0.4288 0.4315
free energy = -0.777048015820E+03 energy without entropy= -0.777050176221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 19) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.2105878E-04 (-0.4077270E-06)
number of electron 577.9999791 magnetization
augmentation part 8.5968414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
3.1968 2.4788 1.6477 1.0816 1.0816 1.2568 0.9495 0.9495 1.0048 1.0048
0.7606 0.7606 0.2721 0.7657 0.7657 0.5578 0.4289 0.4289
free energy = -0.777048036879E+03 energy without entropy= -0.777050196673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5935683E-05 (-0.1393016E-06)
number of electron 577.9999791 magnetization
augmentation part 8.5968414 magnetization
free energy = -0.777048042814E+03 energy without entropy= -0.777050204729E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7545 2 -92.6205 3 -91.0724 4 -90.9580 5 -91.1794
6 -92.9733 7 -91.1724 8 -92.5908 9 -91.0560 10 -90.9770
11 -91.2721 12 -92.7231 13 -91.2182 14 -92.9565 15 -90.9403
16 -90.9849 17 -91.3316 18 -92.4666 19 -91.2085 20 -92.7706
21 -90.9903 22 -90.8896 23 -90.9465 24 -91.1847 25 -91.0473
26 -91.4894 27 -90.9697 28 -92.7352 29 -91.2189 30 -93.1221
31 -91.1092 32 -91.0296 33 -91.5148 34 -90.8541 35 -91.2081
36 -92.4420 37 -91.1724 38 -92.4096 39 -91.1571 40 -91.0232
41 -91.1991 42 -90.8732 43 -91.0550 44 -92.8200 45 -91.2306
46 -92.4627 47 -91.1844 48 -91.0557 49 -91.2517 50 -91.0095
51 -91.2043 52 -92.9502 53 -91.1747 54 -92.7714 55 -91.1515
56 -91.2777 57 -91.1667 58 -91.2730 59 -91.2231 60 -91.1848
61 -91.1505 62 -91.3018 63 -91.2161 64 -91.3496 65 -79.5145
66 -77.8225 67 -79.4301 68 -78.6913 69 -79.8143 70 -77.4594
71 -79.6159 72 -78.8156 73 -79.1152 74 -79.1448 75 -77.4357
76 -79.0371 77 -79.3279 78 -78.9265 79 -77.3816 80 -79.2930
81 -77.7243 82 -78.1208 83 -78.6604 84 -79.0937 85 -79.0121
86 -78.8238 87 -78.9322 88 -78.8943 89 -77.2580 90 -79.9234
91 -78.3099 92 -78.3825 93 -78.3229 94 -80.1064 95 -77.8978
96 -78.5428 97 -79.4486 98 -78.5642 99 -79.3722 100 -78.6170
101 -78.0445 102 -83.3341 103 -82.6559 104 -82.7107 105 -82.8537
106 -82.7663 107 -82.8607 108 -82.7300 109 -82.8055 110 -82.8791
111 -83.1576 112 -82.9366 113 -82.2955 114 -82.7970 115 -82.2725
116 -82.8853 117 -82.8257 118 -83.1618 119 -82.8406 120 -83.1755
121 -83.0118 122 -82.9630 123 -82.4812 124 -82.5036 125 -83.2479
126 -55.5421 127 -56.4511 128 -58.1523 129 -56.3184 130 -39.0792
131 -39.0689 132 -39.1014 133 -39.7277 134 -39.8292 135 -39.7690
136 -40.0959 137 -37.6009 138 -39.0640 139 -40.3416 140 -39.5315
141 -39.4468
E-fermi : -2.0426 XC(G=0): -3.2064 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1314 2.00000
2 -24.0835 2.00000
3 -23.9185 2.00000
4 -23.7124 2.00000
5 -23.6300 2.00000
6 -23.6250 2.00000
7 -23.5815 2.00000
8 -23.5520 2.00000
9 -23.5260 2.00000
10 -23.4255 2.00000
11 -23.3070 2.00000
12 -23.2249 2.00000
13 -23.1338 2.00000
14 -22.8655 2.00000
15 -22.7904 2.00000
16 -22.7466 2.00000
17 -22.6375 2.00000
18 -22.5726 2.00000
19 -22.4694 2.00000
20 -22.4185 2.00000
21 -22.3702 2.00000
22 -22.3010 2.00000
23 -22.0992 2.00000
24 -22.0124 2.00000
25 -21.9918 2.00000
26 -21.8023 2.00000
27 -21.7198 2.00000
28 -21.5752 2.00000
29 -21.5170 2.00000
30 -21.4652 2.00000
31 -21.3108 2.00000
32 -21.2544 2.00000
33 -21.0120 2.00000
34 -20.8487 2.00000
35 -20.8256 2.00000
36 -20.7821 2.00000
37 -20.6473 2.00000
38 -17.1021 2.00000
39 -14.9967 2.00000
40 -14.4689 2.00000
41 -13.2086 2.00000
42 -12.9945 2.00000
43 -12.9781 2.00000
44 -12.6546 2.00000
45 -12.5553 2.00000
46 -12.4994 2.00000
47 -12.4916 2.00000
48 -12.4580 2.00000
49 -12.3907 2.00000
50 -12.3378 2.00000
51 -12.3209 2.00000
52 -12.2495 2.00000
53 -12.1441 2.00000
54 -12.0768 2.00000
55 -11.8858 2.00000
56 -11.8298 2.00000
57 -11.8155 2.00000
58 -11.7553 2.00000
59 -11.6944 2.00000
60 -11.6457 2.00000
61 -11.5248 2.00000
62 -11.4844 2.00000
63 -11.4573 2.00000
64 -11.3445 2.00000
65 -11.3259 2.00000
66 -11.2545 2.00000
67 -11.1748 2.00000
68 -11.1222 2.00000
69 -11.0454 2.00000
70 -11.0138 2.00000
71 -10.9882 2.00000
72 -10.9570 2.00000
73 -10.9382 2.00000
74 -10.8538 2.00000
75 -10.7516 2.00000
76 -10.6597 2.00000
77 -10.5517 2.00000
78 -10.5200 2.00000
79 -10.3636 2.00000
80 -10.3537 2.00000
81 -10.2647 2.00000
82 -10.2081 2.00000
83 -10.1517 2.00000
84 -10.1196 2.00000
85 -10.0934 2.00000
86 -10.0264 2.00000
87 -9.9968 2.00000
88 -9.9704 2.00000
89 -9.9110 2.00000
90 -9.8794 2.00000
91 -9.8200 2.00000
92 -9.7960 2.00000
93 -9.7568 2.00000
94 -9.7533 2.00000
95 -9.6863 2.00000
96 -9.6416 2.00000
97 -9.6229 2.00000
98 -9.5808 2.00000
99 -9.5558 2.00000
100 -9.5308 2.00000
101 -9.4976 2.00000
102 -9.4578 2.00000
103 -9.3971 2.00000
104 -9.3625 2.00000
105 -9.3264 2.00000
106 -9.3146 2.00000
107 -9.2302 2.00000
108 -9.2219 2.00000
109 -9.2015 2.00000
110 -9.1702 2.00000
111 -9.1262 2.00000
112 -9.0503 2.00000
113 -9.0322 2.00000
114 -8.9732 2.00000
115 -8.9450 2.00000
116 -8.8997 2.00000
117 -8.8456 2.00000
118 -8.8415 2.00000
119 -8.7593 2.00000
120 -8.7434 2.00000
121 -8.7138 2.00000
122 -8.6390 2.00000
123 -8.5887 2.00000
124 -8.5542 2.00000
125 -8.5256 2.00000
126 -8.5129 2.00000
127 -8.4171 2.00000
128 -8.4026 2.00000
129 -8.3732 2.00000
130 -8.3259 2.00000
131 -8.2960 2.00000
132 -8.2363 2.00000
133 -8.2021 2.00000
134 -8.1686 2.00000
135 -8.1406 2.00000
136 -8.0866 2.00000
137 -8.0244 2.00000
138 -8.0074 2.00000
139 -7.9741 2.00000
140 -7.9286 2.00000
141 -7.9145 2.00000
142 -7.8907 2.00000
143 -7.8297 2.00000
144 -7.8068 2.00000
145 -7.7690 2.00000
146 -7.6868 2.00000
147 -7.6611 2.00000
148 -7.6114 2.00000
149 -7.5653 2.00000
150 -7.5543 2.00000
151 -7.5122 2.00000
152 -7.5046 2.00000
153 -7.4643 2.00000
154 -7.4109 2.00000
155 -7.3945 2.00000
156 -7.3804 2.00000
157 -7.3530 2.00000
158 -7.3142 2.00000
159 -7.2899 2.00000
160 -7.2231 2.00000
161 -7.2115 2.00000
162 -7.1612 2.00000
163 -7.1408 2.00000
164 -7.1161 2.00000
165 -7.0800 2.00000
166 -7.0528 2.00000
167 -7.0114 2.00000
168 -6.9894 2.00000
169 -6.9103 2.00000
170 -6.9029 2.00000
171 -6.8846 2.00000
172 -6.8689 2.00000
173 -6.8629 2.00000
174 -6.8601 2.00000
175 -6.8405 2.00000
176 -6.8364 2.00000
177 -6.7727 2.00000
178 -6.7584 2.00000
179 -6.6748 2.00000
180 -6.6319 2.00000
181 -6.5936 2.00000
182 -6.5444 2.00000
183 -6.5313 2.00000
184 -6.4889 2.00000
185 -6.4729 2.00000
186 -6.4470 2.00000
187 -6.4224 2.00000
188 -6.3466 2.00000
189 -6.3240 2.00000
190 -6.3126 2.00000
191 -6.2684 2.00000
192 -6.2416 2.00000
193 -6.2116 2.00000
194 -6.1951 2.00000
195 -6.1179 2.00000
196 -6.1057 2.00000
197 -6.0558 2.00000
198 -6.0092 2.00000
199 -5.9812 2.00000
200 -5.9706 2.00000
201 -5.9102 2.00000
202 -5.8930 2.00000
203 -5.8793 2.00000
204 -5.8420 2.00000
205 -5.8187 2.00000
206 -5.8038 2.00000
207 -5.7750 2.00000
208 -5.7565 2.00000
209 -5.7102 2.00000
210 -5.7051 2.00000
211 -5.6632 2.00000
212 -5.6022 2.00000
213 -5.5256 2.00000
214 -5.4948 2.00000
215 -5.4699 2.00000
216 -5.4147 2.00000
217 -5.3206 2.00000
218 -5.3097 2.00000
219 -5.2784 2.00000
220 -5.1868 2.00000
221 -5.1548 2.00000
222 -5.1509 2.00000
223 -5.0946 2.00000
224 -5.0577 2.00000
225 -5.0566 2.00000
226 -5.0287 2.00000
227 -4.9130 2.00000
228 -4.7433 2.00000
229 -4.7053 2.00000
230 -4.6770 2.00000
231 -4.6080 2.00000
232 -4.5494 2.00000
233 -4.5032 2.00000
234 -4.4543 2.00000
235 -4.3954 2.00000
236 -4.3747 2.00000
237 -4.3543 2.00000
238 -4.3394 2.00000
239 -4.3325 2.00000
240 -4.3111 2.00000
241 -4.2803 2.00000
242 -4.2231 2.00000
243 -4.1621 2.00000
244 -4.1158 2.00000
245 -4.0783 2.00000
246 -4.0338 2.00000
247 -4.0232 2.00000
248 -3.9949 2.00000
249 -3.9621 2.00000
250 -3.8980 2.00000
251 -3.8789 2.00000
252 -3.7850 2.00000
253 -3.7590 2.00000
254 -3.6972 2.00000
255 -3.6581 2.00000
256 -3.6391 2.00000
257 -3.6299 2.00000
258 -3.5475 2.00000
259 -3.4814 2.00000
260 -3.4336 2.00000
261 -3.3652 2.00000
262 -3.2173 2.00000
263 -3.1304 2.00000
264 -3.0286 2.00000
265 -3.0161 2.00000
266 -2.9754 2.00000
267 -2.9664 2.00000
268 -2.8320 2.00000
269 -2.8219 2.00000
270 -2.8076 2.00000
271 -2.7564 2.00001
272 -2.6742 2.00008
273 -2.6347 2.00023
274 -2.6129 2.00042
275 -2.5778 2.00102
276 -2.5423 2.00233
277 -2.4950 2.00627
278 -2.4782 2.00864
279 -2.4489 2.01443
280 -2.4324 2.01880
281 -2.3811 2.03776
282 -2.3508 2.05161
283 -2.3365 2.05800
284 -2.3240 2.06304
285 -2.3146 2.06628
286 -2.2757 2.06974
287 -2.1145 1.56668
288 -2.0478 1.04396
289 -2.0230 0.83474
290 -1.9831 0.51985
291 -1.9678 0.41276
292 -1.9137 0.12171
293 -1.8553 -0.03446
294 -1.8365 -0.05603
295 -1.7488 -0.05801
296 -1.6299 -0.01295
297 -1.5384 -0.00211
298 -1.5002 -0.00085
299 -1.4654 -0.00035
300 -1.3713 -0.00002
301 -1.2539 -0.00000
302 -1.2442 -0.00000
303 -1.2104 -0.00000
304 -1.1624 -0.00000
305 -1.1190 -0.00000
306 -1.0743 -0.00000
307 -0.9818 -0.00000
308 -0.9562 -0.00000
309 -0.8475 -0.00000
310 -0.7671 -0.00000
311 -0.7617 -0.00000
312 -0.6658 -0.00000
313 -0.6080 -0.00000
314 -0.5513 -0.00000
315 -0.4508 -0.00000
316 -0.4061 -0.00000
317 -0.3529 -0.00000
318 -0.3386 -0.00000
319 -0.2889 -0.00000
320 -0.2031 -0.00000
321 -0.1199 -0.00000
322 -0.0891 -0.00000
323 -0.0626 -0.00000
324 -0.0500 -0.00000
325 0.0627 -0.00000
326 0.0980 -0.00000
327 0.1257 -0.00000
328 0.1687 -0.00000
329 0.2097 -0.00000
330 0.2261 -0.00000
331 0.2608 -0.00000
332 0.3035 -0.00000
333 0.3516 -0.00000
334 0.3736 -0.00000
335 0.4133 -0.00000
336 0.4356 -0.00000
337 0.4823 -0.00000
338 0.4960 -0.00000
339 0.6004 -0.00000
340 0.6435 -0.00000
341 0.6771 -0.00000
342 0.7562 -0.00000
343 0.7908 -0.00000
344 0.7993 -0.00000
345 0.8162 -0.00000
346 0.8402 -0.00000
347 0.8700 -0.00000
348 0.9170 -0.00000
349 0.9391 -0.00000
350 0.9635 -0.00000
351 0.9975 -0.00000
352 1.0223 -0.00000
353 1.0587 -0.00000
354 1.1006 -0.00000
355 1.1785 -0.00000
356 1.1922 -0.00000
357 1.2176 -0.00000
358 1.2572 -0.00000
359 1.3097 -0.00000
360 1.3569 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1310 2.00000
2 -24.0824 2.00000
3 -23.9163 2.00000
4 -23.7181 2.00000
5 -23.6405 2.00000
6 -23.6242 2.00000
7 -23.5908 2.00000
8 -23.5416 2.00000
9 -23.5268 2.00000
10 -23.4102 2.00000
11 -23.3035 2.00000
12 -23.2276 2.00000
13 -23.1342 2.00000
14 -22.8700 2.00000
15 -22.7884 2.00000
16 -22.7488 2.00000
17 -22.6447 2.00000
18 -22.5589 2.00000
19 -22.4756 2.00000
20 -22.4181 2.00000
21 -22.3693 2.00000
22 -22.3005 2.00000
23 -22.1013 2.00000
24 -22.0127 2.00000
25 -21.9915 2.00000
26 -21.8027 2.00000
27 -21.7197 2.00000
28 -21.5754 2.00000
29 -21.5159 2.00000
30 -21.4655 2.00000
31 -21.3118 2.00000
32 -21.2526 2.00000
33 -21.0121 2.00000
34 -20.8487 2.00000
35 -20.8243 2.00000
36 -20.7831 2.00000
37 -20.6474 2.00000
38 -17.1021 2.00000
39 -14.9967 2.00000
40 -14.4689 2.00000
41 -13.1296 2.00000
42 -12.9857 2.00000
43 -12.9084 2.00000
44 -12.8212 2.00000
45 -12.7874 2.00000
46 -12.5855 2.00000
47 -12.5694 2.00000
48 -12.4691 2.00000
49 -12.3106 2.00000
50 -12.2793 2.00000
51 -12.1560 2.00000
52 -12.1206 2.00000
53 -12.0348 2.00000
54 -11.9730 2.00000
55 -11.9345 2.00000
56 -11.8333 2.00000
57 -11.8054 2.00000
58 -11.7403 2.00000
59 -11.6713 2.00000
60 -11.6420 2.00000
61 -11.5594 2.00000
62 -11.5155 2.00000
63 -11.4447 2.00000
64 -11.3679 2.00000
65 -11.3338 2.00000
66 -11.2680 2.00000
67 -11.2254 2.00000
68 -11.1854 2.00000
69 -11.1374 2.00000
70 -11.1243 2.00000
71 -11.0331 2.00000
72 -10.9764 2.00000
73 -10.8203 2.00000
74 -10.7585 2.00000
75 -10.6939 2.00000
76 -10.6056 2.00000
77 -10.5492 2.00000
78 -10.4926 2.00000
79 -10.3870 2.00000
80 -10.2982 2.00000
81 -10.2311 2.00000
82 -10.1925 2.00000
83 -10.1490 2.00000
84 -10.1176 2.00000
85 -10.0991 2.00000
86 -10.0563 2.00000
87 -10.0198 2.00000
88 -10.0083 2.00000
89 -9.9482 2.00000
90 -9.9122 2.00000
91 -9.8879 2.00000
92 -9.8527 2.00000
93 -9.7745 2.00000
94 -9.7530 2.00000
95 -9.7275 2.00000
96 -9.6824 2.00000
97 -9.6370 2.00000
98 -9.5941 2.00000
99 -9.5682 2.00000
100 -9.5270 2.00000
101 -9.4873 2.00000
102 -9.4711 2.00000
103 -9.4231 2.00000
104 -9.3478 2.00000
105 -9.3158 2.00000
106 -9.2965 2.00000
107 -9.2599 2.00000
108 -9.2067 2.00000
109 -9.1830 2.00000
110 -9.1484 2.00000
111 -9.1122 2.00000
112 -9.0878 2.00000
113 -9.0628 2.00000
114 -9.0351 2.00000
115 -8.9529 2.00000
116 -8.8963 2.00000
117 -8.8790 2.00000
118 -8.8169 2.00000
119 -8.7631 2.00000
120 -8.7339 2.00000
121 -8.6879 2.00000
122 -8.6487 2.00000
123 -8.6009 2.00000
124 -8.5564 2.00000
125 -8.5327 2.00000
126 -8.4704 2.00000
127 -8.4474 2.00000
128 -8.3665 2.00000
129 -8.3302 2.00000
130 -8.3002 2.00000
131 -8.2344 2.00000
132 -8.1846 2.00000
133 -8.1467 2.00000
134 -8.1237 2.00000
135 -8.1007 2.00000
136 -8.0658 2.00000
137 -8.0209 2.00000
138 -7.9817 2.00000
139 -7.9343 2.00000
140 -7.8706 2.00000
141 -7.8515 2.00000
142 -7.7900 2.00000
143 -7.7701 2.00000
144 -7.7317 2.00000
145 -7.7025 2.00000
146 -7.6628 2.00000
147 -7.6332 2.00000
148 -7.5893 2.00000
149 -7.5614 2.00000
150 -7.5516 2.00000
151 -7.5285 2.00000
152 -7.4942 2.00000
153 -7.4464 2.00000
154 -7.4270 2.00000
155 -7.3927 2.00000
156 -7.3622 2.00000
157 -7.3540 2.00000
158 -7.3185 2.00000
159 -7.2933 2.00000
160 -7.2754 2.00000
161 -7.2351 2.00000
162 -7.2035 2.00000
163 -7.1600 2.00000
164 -7.1135 2.00000
165 -7.0945 2.00000
166 -7.0662 2.00000
167 -7.0543 2.00000
168 -6.9939 2.00000
169 -6.9822 2.00000
170 -6.9365 2.00000
171 -6.8908 2.00000
172 -6.8846 2.00000
173 -6.8689 2.00000
174 -6.8628 2.00000
175 -6.8480 2.00000
176 -6.8046 2.00000
177 -6.7706 2.00000
178 -6.7559 2.00000
179 -6.7011 2.00000
180 -6.6754 2.00000
181 -6.6506 2.00000
182 -6.5784 2.00000
183 -6.5649 2.00000
184 -6.5391 2.00000
185 -6.5173 2.00000
186 -6.4752 2.00000
187 -6.4339 2.00000
188 -6.3974 2.00000
189 -6.3749 2.00000
190 -6.3399 2.00000
191 -6.3068 2.00000
192 -6.2711 2.00000
193 -6.2234 2.00000
194 -6.2076 2.00000
195 -6.1621 2.00000
196 -6.1212 2.00000
197 -6.0985 2.00000
198 -6.0707 2.00000
199 -6.0435 2.00000
200 -6.0312 2.00000
201 -5.9759 2.00000
202 -5.9369 2.00000
203 -5.8688 2.00000
204 -5.8287 2.00000
205 -5.8189 2.00000
206 -5.7967 2.00000
207 -5.7550 2.00000
208 -5.7283 2.00000
209 -5.6794 2.00000
210 -5.5931 2.00000
211 -5.5815 2.00000
212 -5.5205 2.00000
213 -5.4878 2.00000
214 -5.4333 2.00000
215 -5.3822 2.00000
216 -5.3359 2.00000
217 -5.3030 2.00000
218 -5.2654 2.00000
219 -5.1970 2.00000
220 -5.1661 2.00000
221 -5.1280 2.00000
222 -5.0972 2.00000
223 -5.0842 2.00000
224 -5.0405 2.00000
225 -4.9954 2.00000
226 -4.9828 2.00000
227 -4.9467 2.00000
228 -4.9418 2.00000
229 -4.8935 2.00000
230 -4.7490 2.00000
231 -4.7048 2.00000
232 -4.6721 2.00000
233 -4.6492 2.00000
234 -4.5826 2.00000
235 -4.5619 2.00000
236 -4.5351 2.00000
237 -4.4618 2.00000
238 -4.4099 2.00000
239 -4.3531 2.00000
240 -4.3040 2.00000
241 -4.2233 2.00000
242 -4.1454 2.00000
243 -4.0987 2.00000
244 -4.0424 2.00000
245 -4.0113 2.00000
246 -3.9128 2.00000
247 -3.8971 2.00000
248 -3.8556 2.00000
249 -3.8462 2.00000
250 -3.8128 2.00000
251 -3.7745 2.00000
252 -3.7531 2.00000
253 -3.6880 2.00000
254 -3.6725 2.00000
255 -3.6039 2.00000
256 -3.5764 2.00000
257 -3.4805 2.00000
258 -3.4461 2.00000
259 -3.4226 2.00000
260 -3.3833 2.00000
261 -3.3327 2.00000
262 -3.3046 2.00000
263 -3.2402 2.00000
264 -3.1618 2.00000
265 -3.0713 2.00000
266 -2.9909 2.00000
267 -2.9191 2.00000
268 -2.8917 2.00000
269 -2.8373 2.00000
270 -2.7573 2.00001
271 -2.7397 2.00001
272 -2.7065 2.00003
273 -2.6804 2.00006
274 -2.6426 2.00019
275 -2.5823 2.00091
276 -2.5644 2.00140
277 -2.5342 2.00279
278 -2.4939 2.00641
279 -2.4820 2.00805
280 -2.4215 2.02215
281 -2.3979 2.03072
282 -2.3211 2.06412
283 -2.2471 2.05453
284 -2.2342 2.04028
285 -2.2104 1.99857
286 -2.1878 1.93722
287 -2.1537 1.79778
288 -2.0981 1.45022
289 -2.0427 1.00068
290 -2.0233 0.83724
291 -1.9901 0.57214
292 -1.9163 0.13239
293 -1.8384 -0.05437
294 -1.7297 -0.04940
295 -1.7222 -0.04594
296 -1.6634 -0.02202
297 -1.6304 -0.01306
298 -1.5462 -0.00251
299 -1.4728 -0.00042
300 -1.4622 -0.00032
301 -1.4014 -0.00006
302 -1.3177 -0.00000
303 -1.2895 -0.00000
304 -1.2249 -0.00000
305 -1.1558 -0.00000
306 -1.0940 -0.00000
307 -1.0266 -0.00000
308 -0.9208 -0.00000
309 -0.8250 -0.00000
310 -0.7269 -0.00000
311 -0.6766 -0.00000
312 -0.6008 -0.00000
313 -0.5470 -0.00000
314 -0.5063 -0.00000
315 -0.4451 -0.00000
316 -0.3844 -0.00000
317 -0.3148 -0.00000
318 -0.2412 -0.00000
319 -0.2167 -0.00000
320 -0.1605 -0.00000
321 -0.1110 -0.00000
322 -0.0725 -0.00000
323 -0.0308 -0.00000
324 0.0059 -0.00000
325 0.0618 -0.00000
326 0.0921 -0.00000
327 0.1253 -0.00000
328 0.1538 -0.00000
329 0.1958 -0.00000
330 0.2333 -0.00000
331 0.2568 -0.00000
332 0.3239 -0.00000
333 0.3376 -0.00000
334 0.4034 -0.00000
335 0.4245 -0.00000
336 0.4649 -0.00000
337 0.5028 -0.00000
338 0.5494 -0.00000
339 0.6323 -0.00000
340 0.6619 -0.00000
341 0.6953 -0.00000
342 0.7294 -0.00000
343 0.7654 -0.00000
344 0.7870 -0.00000
345 0.8312 -0.00000
346 0.8537 -0.00000
347 0.9172 -0.00000
348 0.9359 -0.00000
349 0.9611 -0.00000
350 1.0027 -0.00000
351 1.0511 -0.00000
352 1.0773 -0.00000
353 1.1048 -0.00000
354 1.1219 -0.00000
355 1.1799 -0.00000
356 1.1936 -0.00000
357 1.2248 -0.00000
358 1.2510 -0.00000
359 1.2854 -0.00000
360 1.3016 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1313 2.00000
2 -24.0836 2.00000
3 -23.9186 2.00000
4 -23.7135 2.00000
5 -23.6289 2.00000
6 -23.6197 2.00000
7 -23.5851 2.00000
8 -23.5577 2.00000
9 -23.5254 2.00000
10 -23.4151 2.00000
11 -23.3191 2.00000
12 -23.2211 2.00000
13 -23.1330 2.00000
14 -22.8617 2.00000
15 -22.7901 2.00000
16 -22.7519 2.00000
17 -22.6383 2.00000
18 -22.5691 2.00000
19 -22.4710 2.00000
20 -22.4181 2.00000
21 -22.3701 2.00000
22 -22.3010 2.00000
23 -22.0991 2.00000
24 -22.0123 2.00000
25 -21.9919 2.00000
26 -21.8024 2.00000
27 -21.7198 2.00000
28 -21.5751 2.00000
29 -21.5170 2.00000
30 -21.4652 2.00000
31 -21.3108 2.00000
32 -21.2544 2.00000
33 -21.0120 2.00000
34 -20.8487 2.00000
35 -20.8256 2.00000
36 -20.7821 2.00000
37 -20.6473 2.00000
38 -17.1021 2.00000
39 -14.9967 2.00000
40 -14.4689 2.00000
41 -13.1879 2.00000
42 -13.0941 2.00000
43 -12.8545 2.00000
44 -12.7057 2.00000
45 -12.5599 2.00000
46 -12.5118 2.00000
47 -12.4978 2.00000
48 -12.4285 2.00000
49 -12.3794 2.00000
50 -12.3566 2.00000
51 -12.2989 2.00000
52 -12.2464 2.00000
53 -12.2258 2.00000
54 -12.0185 2.00000
55 -11.8563 2.00000
56 -11.8208 2.00000
57 -11.7902 2.00000
58 -11.7604 2.00000
59 -11.6773 2.00000
60 -11.6465 2.00000
61 -11.5812 2.00000
62 -11.4940 2.00000
63 -11.4646 2.00000
64 -11.3745 2.00000
65 -11.3196 2.00000
66 -11.2338 2.00000
67 -11.1991 2.00000
68 -11.1700 2.00000
69 -11.0844 2.00000
70 -11.0410 2.00000
71 -10.9930 2.00000
72 -10.9306 2.00000
73 -10.8545 2.00000
74 -10.7864 2.00000
75 -10.7080 2.00000
76 -10.6385 2.00000
77 -10.5478 2.00000
78 -10.4877 2.00000
79 -10.4292 2.00000
80 -10.3357 2.00000
81 -10.2975 2.00000
82 -10.2330 2.00000
83 -10.1564 2.00000
84 -10.1364 2.00000
85 -10.0675 2.00000
86 -10.0469 2.00000
87 -10.0133 2.00000
88 -9.9922 2.00000
89 -9.9126 2.00000
90 -9.8864 2.00000
91 -9.8494 2.00000
92 -9.8231 2.00000
93 -9.7670 2.00000
94 -9.7342 2.00000
95 -9.7047 2.00000
96 -9.6439 2.00000
97 -9.6214 2.00000
98 -9.5895 2.00000
99 -9.5362 2.00000
100 -9.5018 2.00000
101 -9.4612 2.00000
102 -9.4278 2.00000
103 -9.4029 2.00000
104 -9.3638 2.00000
105 -9.3342 2.00000
106 -9.3096 2.00000
107 -9.2466 2.00000
108 -9.2171 2.00000
109 -9.1731 2.00000
110 -9.1492 2.00000
111 -9.1113 2.00000
112 -9.0483 2.00000
113 -9.0260 2.00000
114 -8.9913 2.00000
115 -8.9484 2.00000
116 -8.8913 2.00000
117 -8.8640 2.00000
118 -8.8409 2.00000
119 -8.7567 2.00000
120 -8.7258 2.00000
121 -8.6972 2.00000
122 -8.6373 2.00000
123 -8.6134 2.00000
124 -8.5548 2.00000
125 -8.5323 2.00000
126 -8.5165 2.00000
127 -8.4492 2.00000
128 -8.3910 2.00000
129 -8.3818 2.00000
130 -8.3502 2.00000
131 -8.2860 2.00000
132 -8.2406 2.00000
133 -8.1854 2.00000
134 -8.1721 2.00000
135 -8.1553 2.00000
136 -8.0917 2.00000
137 -8.0489 2.00000
138 -7.9750 2.00000
139 -7.9508 2.00000
140 -7.9200 2.00000
141 -7.9046 2.00000
142 -7.8661 2.00000
143 -7.8290 2.00000
144 -7.7899 2.00000
145 -7.7584 2.00000
146 -7.7407 2.00000
147 -7.6725 2.00000
148 -7.6216 2.00000
149 -7.5620 2.00000
150 -7.5514 2.00000
151 -7.5396 2.00000
152 -7.4908 2.00000
153 -7.4712 2.00000
154 -7.4264 2.00000
155 -7.4081 2.00000
156 -7.3727 2.00000
157 -7.3434 2.00000
158 -7.2910 2.00000
159 -7.2619 2.00000
160 -7.2314 2.00000
161 -7.1955 2.00000
162 -7.1574 2.00000
163 -7.1373 2.00000
164 -7.1053 2.00000
165 -7.0900 2.00000
166 -7.0675 2.00000
167 -7.0043 2.00000
168 -6.9728 2.00000
169 -6.9123 2.00000
170 -6.9034 2.00000
171 -6.8846 2.00000
172 -6.8689 2.00000
173 -6.8629 2.00000
174 -6.8625 2.00000
175 -6.8212 2.00000
176 -6.8111 2.00000
177 -6.7786 2.00000
178 -6.7577 2.00000
179 -6.6854 2.00000
180 -6.6590 2.00000
181 -6.6071 2.00000
182 -6.5613 2.00000
183 -6.5557 2.00000
184 -6.5070 2.00000
185 -6.4789 2.00000
186 -6.4570 2.00000
187 -6.4344 2.00000
188 -6.3471 2.00000
189 -6.3376 2.00000
190 -6.3209 2.00000
191 -6.2733 2.00000
192 -6.2532 2.00000
193 -6.1833 2.00000
194 -6.1589 2.00000
195 -6.1127 2.00000
196 -6.0905 2.00000
197 -6.0611 2.00000
198 -6.0292 2.00000
199 -5.9921 2.00000
200 -5.9607 2.00000
201 -5.9484 2.00000
202 -5.9219 2.00000
203 -5.8787 2.00000
204 -5.8521 2.00000
205 -5.8327 2.00000
206 -5.8015 2.00000
207 -5.7861 2.00000
208 -5.7507 2.00000
209 -5.7237 2.00000
210 -5.6879 2.00000
211 -5.6222 2.00000
212 -5.5884 2.00000
213 -5.5477 2.00000
214 -5.4914 2.00000
215 -5.4718 2.00000
216 -5.4597 2.00000
217 -5.3376 2.00000
218 -5.3121 2.00000
219 -5.2264 2.00000
220 -5.1625 2.00000
221 -5.1321 2.00000
222 -5.0794 2.00000
223 -5.0713 2.00000
224 -5.0423 2.00000
225 -4.9961 2.00000
226 -4.9558 2.00000
227 -4.8035 2.00000
228 -4.6748 2.00000
229 -4.6687 2.00000
230 -4.6553 2.00000
231 -4.6293 2.00000
232 -4.5739 2.00000
233 -4.5131 2.00000
234 -4.4911 2.00000
235 -4.4608 2.00000
236 -4.4426 2.00000
237 -4.4249 2.00000
238 -4.3635 2.00000
239 -4.3331 2.00000
240 -4.2892 2.00000
241 -4.2782 2.00000
242 -4.2284 2.00000
243 -4.2091 2.00000
244 -4.1722 2.00000
245 -4.1472 2.00000
246 -4.1027 2.00000
247 -4.0334 2.00000
248 -4.0109 2.00000
249 -3.9660 2.00000
250 -3.9472 2.00000
251 -3.9026 2.00000
252 -3.8547 2.00000
253 -3.7570 2.00000
254 -3.7151 2.00000
255 -3.6516 2.00000
256 -3.5883 2.00000
257 -3.5130 2.00000
258 -3.4757 2.00000
259 -3.4198 2.00000
260 -3.4116 2.00000
261 -3.3521 2.00000
262 -3.2394 2.00000
263 -3.1481 2.00000
264 -3.1245 2.00000
265 -2.9876 2.00000
266 -2.9681 2.00000
267 -2.9371 2.00000
268 -2.8376 2.00000
269 -2.7980 2.00000
270 -2.7684 2.00000
271 -2.6952 2.00004
272 -2.6886 2.00005
273 -2.6349 2.00023
274 -2.6097 2.00046
275 -2.5679 2.00129
276 -2.5470 2.00210
277 -2.5143 2.00426
278 -2.4937 2.00644
279 -2.4433 2.01583
280 -2.4278 2.02018
281 -2.4113 2.02566
282 -2.3801 2.03822
283 -2.3479 2.05293
284 -2.3078 2.06819
285 -2.2918 2.07078
286 -2.2640 2.06591
287 -2.2523 2.05891
288 -2.1806 1.91255
289 -2.0930 1.41139
290 -2.0629 1.17069
291 -1.9585 0.35269
292 -1.7776 -0.06821
293 -1.7551 -0.06064
294 -1.7002 -0.03602
295 -1.6151 -0.01000
296 -1.5602 -0.00340
297 -1.5385 -0.00211
298 -1.4968 -0.00078
299 -1.4662 -0.00036
300 -1.4084 -0.00007
301 -1.3322 -0.00001
302 -1.2707 -0.00000
303 -1.1725 -0.00000
304 -1.1415 -0.00000
305 -1.0825 -0.00000
306 -1.0191 -0.00000
307 -0.9729 -0.00000
308 -0.9177 -0.00000
309 -0.8731 -0.00000
310 -0.8119 -0.00000
311 -0.7566 -0.00000
312 -0.7121 -0.00000
313 -0.6616 -0.00000
314 -0.5698 -0.00000
315 -0.4670 -0.00000
316 -0.4022 -0.00000
317 -0.3778 -0.00000
318 -0.3281 -0.00000
319 -0.2823 -0.00000
320 -0.2277 -0.00000
321 -0.1667 -0.00000
322 -0.1080 -0.00000
323 -0.0852 -0.00000
324 -0.0416 -0.00000
325 0.0779 -0.00000
326 0.1077 -0.00000
327 0.1756 -0.00000
328 0.2052 -0.00000
329 0.2311 -0.00000
330 0.2463 -0.00000
331 0.2826 -0.00000
332 0.3227 -0.00000
333 0.3507 -0.00000
334 0.3688 -0.00000
335 0.4041 -0.00000
336 0.4304 -0.00000
337 0.4803 -0.00000
338 0.5167 -0.00000
339 0.5447 -0.00000
340 0.6067 -0.00000
341 0.6665 -0.00000
342 0.6800 -0.00000
343 0.7117 -0.00000
344 0.7497 -0.00000
345 0.7879 -0.00000
346 0.8421 -0.00000
347 0.8746 -0.00000
348 0.9270 -0.00000
349 0.9519 -0.00000
350 0.9929 -0.00000
351 1.0096 -0.00000
352 1.0442 -0.00000
353 1.0832 -0.00000
354 1.1340 -0.00000
355 1.1584 -0.00000
356 1.2206 -0.00000
357 1.2427 -0.00000
358 1.2587 -0.00000
359 1.2835 -0.00000
360 1.3237 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1309 2.00000
2 -24.0824 2.00000
3 -23.9163 2.00000
4 -23.7176 2.00000
5 -23.6483 2.00000
6 -23.6191 2.00000
7 -23.5830 2.00000
8 -23.5515 2.00000
9 -23.5209 2.00000
10 -23.4117 2.00000
11 -23.3044 2.00000
12 -23.2277 2.00000
13 -23.1338 2.00000
14 -22.8661 2.00000
15 -22.7880 2.00000
16 -22.7542 2.00000
17 -22.6438 2.00000
18 -22.5575 2.00000
19 -22.4768 2.00000
20 -22.4174 2.00000
21 -22.3694 2.00000
22 -22.3005 2.00000
23 -22.1013 2.00000
24 -22.0127 2.00000
25 -21.9915 2.00000
26 -21.8028 2.00000
27 -21.7198 2.00000
28 -21.5753 2.00000
29 -21.5159 2.00000
30 -21.4655 2.00000
31 -21.3118 2.00000
32 -21.2526 2.00000
33 -21.0121 2.00000
34 -20.8487 2.00000
35 -20.8243 2.00000
36 -20.7831 2.00000
37 -20.6474 2.00000
38 -17.1021 2.00000
39 -14.9967 2.00000
40 -14.4689 2.00000
41 -13.1027 2.00000
42 -13.0471 2.00000
43 -12.9145 2.00000
44 -12.7530 2.00000
45 -12.7195 2.00000
46 -12.6856 2.00000
47 -12.6068 2.00000
48 -12.4475 2.00000
49 -12.3089 2.00000
50 -12.2559 2.00000
51 -12.1367 2.00000
52 -12.1155 2.00000
53 -12.0596 2.00000
54 -11.9749 2.00000
55 -11.9169 2.00000
56 -11.8446 2.00000
57 -11.8046 2.00000
58 -11.7362 2.00000
59 -11.6816 2.00000
60 -11.5994 2.00000
61 -11.5562 2.00000
62 -11.5240 2.00000
63 -11.4873 2.00000
64 -11.4156 2.00000
65 -11.3884 2.00000
66 -11.2672 2.00000
67 -11.2228 2.00000
68 -11.1901 2.00000
69 -11.1338 2.00000
70 -11.0517 2.00000
71 -10.9700 2.00000
72 -10.9140 2.00000
73 -10.8266 2.00000
74 -10.7687 2.00000
75 -10.7335 2.00000
76 -10.6351 2.00000
77 -10.5421 2.00000
78 -10.4657 2.00000
79 -10.3929 2.00000
80 -10.2855 2.00000
81 -10.2643 2.00000
82 -10.2079 2.00000
83 -10.1689 2.00000
84 -10.1199 2.00000
85 -10.0976 2.00000
86 -10.0572 2.00000
87 -10.0398 2.00000
88 -9.9956 2.00000
89 -9.9653 2.00000
90 -9.9387 2.00000
91 -9.8843 2.00000
92 -9.8362 2.00000
93 -9.8028 2.00000
94 -9.7417 2.00000
95 -9.6918 2.00000
96 -9.6749 2.00000
97 -9.6405 2.00000
98 -9.5929 2.00000
99 -9.5450 2.00000
100 -9.5114 2.00000
101 -9.4925 2.00000
102 -9.4762 2.00000
103 -9.4334 2.00000
104 -9.3669 2.00000
105 -9.3113 2.00000
106 -9.2818 2.00000
107 -9.2606 2.00000
108 -9.2075 2.00000
109 -9.1700 2.00000
110 -9.1348 2.00000
111 -9.0952 2.00000
112 -9.0837 2.00000
113 -9.0546 2.00000
114 -9.0417 2.00000
115 -8.9595 2.00000
116 -8.9281 2.00000
117 -8.8940 2.00000
118 -8.8084 2.00000
119 -8.7614 2.00000
120 -8.7367 2.00000
121 -8.6740 2.00000
122 -8.6419 2.00000
123 -8.6187 2.00000
124 -8.5407 2.00000
125 -8.4974 2.00000
126 -8.4688 2.00000
127 -8.4486 2.00000
128 -8.3674 2.00000
129 -8.3446 2.00000
130 -8.3202 2.00000
131 -8.2595 2.00000
132 -8.2216 2.00000
133 -8.1505 2.00000
134 -8.1317 2.00000
135 -8.0881 2.00000
136 -8.0347 2.00000
137 -7.9909 2.00000
138 -7.9682 2.00000
139 -7.9036 2.00000
140 -7.8797 2.00000
141 -7.8668 2.00000
142 -7.8294 2.00000
143 -7.7992 2.00000
144 -7.7448 2.00000
145 -7.6635 2.00000
146 -7.6365 2.00000
147 -7.6194 2.00000
148 -7.5839 2.00000
149 -7.5639 2.00000
150 -7.5524 2.00000
151 -7.5194 2.00000
152 -7.4806 2.00000
153 -7.4575 2.00000
154 -7.4490 2.00000
155 -7.3873 2.00000
156 -7.3735 2.00000
157 -7.3517 2.00000
158 -7.3205 2.00000
159 -7.2898 2.00000
160 -7.2686 2.00000
161 -7.2394 2.00000
162 -7.2129 2.00000
163 -7.1672 2.00000
164 -7.1195 2.00000
165 -7.0933 2.00000
166 -7.0834 2.00000
167 -7.0374 2.00000
168 -6.9841 2.00000
169 -6.9479 2.00000
170 -6.9203 2.00000
171 -6.9045 2.00000
172 -6.8846 2.00000
173 -6.8689 2.00000
174 -6.8628 2.00000
175 -6.8363 2.00000
176 -6.8297 2.00000
177 -6.7802 2.00000
178 -6.7241 2.00000
179 -6.7119 2.00000
180 -6.6567 2.00000
181 -6.6501 2.00000
182 -6.6317 2.00000
183 -6.5920 2.00000
184 -6.5682 2.00000
185 -6.5270 2.00000
186 -6.4869 2.00000
187 -6.4551 2.00000
188 -6.4172 2.00000
189 -6.3600 2.00000
190 -6.3262 2.00000
191 -6.2947 2.00000
192 -6.2633 2.00000
193 -6.2240 2.00000
194 -6.1983 2.00000
195 -6.1673 2.00000
196 -6.1111 2.00000
197 -6.0966 2.00000
198 -6.0541 2.00000
199 -6.0303 2.00000
200 -6.0147 2.00000
201 -5.9896 2.00000
202 -5.9386 2.00000
203 -5.8567 2.00000
204 -5.8352 2.00000
205 -5.8065 2.00000
206 -5.8003 2.00000
207 -5.7610 2.00000
208 -5.7446 2.00000
209 -5.6947 2.00000
210 -5.6733 2.00000
211 -5.5727 2.00000
212 -5.5604 2.00000
213 -5.4766 2.00000
214 -5.4482 2.00000
215 -5.3538 2.00000
216 -5.3316 2.00000
217 -5.2879 2.00000
218 -5.2122 2.00000
219 -5.1876 2.00000
220 -5.1427 2.00000
221 -5.1230 2.00000
222 -5.0993 2.00000
223 -5.0717 2.00000
224 -5.0502 2.00000
225 -5.0417 2.00000
226 -4.9615 2.00000
227 -4.9207 2.00000
228 -4.8635 2.00000
229 -4.7961 2.00000
230 -4.7179 2.00000
231 -4.6916 2.00000
232 -4.6770 2.00000
233 -4.6306 2.00000
234 -4.5752 2.00000
235 -4.5035 2.00000
236 -4.4832 2.00000
237 -4.4583 2.00000
238 -4.3911 2.00000
239 -4.3648 2.00000
240 -4.3114 2.00000
241 -4.2494 2.00000
242 -4.2192 2.00000
243 -4.1427 2.00000
244 -4.1096 2.00000
245 -4.0710 2.00000
246 -4.0043 2.00000
247 -3.9943 2.00000
248 -3.9565 2.00000
249 -3.9028 2.00000
250 -3.8455 2.00000
251 -3.8045 2.00000
252 -3.7665 2.00000
253 -3.6891 2.00000
254 -3.6127 2.00000
255 -3.6067 2.00000
256 -3.5035 2.00000
257 -3.4511 2.00000
258 -3.4254 2.00000
259 -3.3835 2.00000
260 -3.3539 2.00000
261 -3.3022 2.00000
262 -3.2656 2.00000
263 -3.2056 2.00000
264 -3.1677 2.00000
265 -3.0439 2.00000
266 -2.9856 2.00000
267 -2.9429 2.00000
268 -2.9077 2.00000
269 -2.8609 2.00000
270 -2.7947 2.00000
271 -2.7341 2.00001
272 -2.6769 2.00007
273 -2.6512 2.00015
274 -2.6303 2.00026
275 -2.5819 2.00092
276 -2.5561 2.00170
277 -2.5252 2.00339
278 -2.4989 2.00581
279 -2.4577 2.01244
280 -2.4235 2.02150
281 -2.4034 2.02857
282 -2.3418 2.05566
283 -2.3171 2.06549
284 -2.2575 2.06243
285 -2.2358 2.04240
286 -2.1757 1.89425
287 -2.1347 1.69474
288 -2.1124 1.55273
289 -2.0429 1.00192
290 -2.0177 0.79044
291 -1.9836 0.52369
292 -1.9460 0.27840
293 -1.9086 0.10192
294 -1.7372 -0.05283
295 -1.6952 -0.03393
296 -1.6526 -0.01871
297 -1.5403 -0.00220
298 -1.5075 -0.00102
299 -1.4338 -0.00015
300 -1.4028 -0.00006
301 -1.3296 -0.00001
302 -1.2915 -0.00000
303 -1.2376 -0.00000
304 -1.1880 -0.00000
305 -1.1568 -0.00000
306 -1.0853 -0.00000
307 -1.0435 -0.00000
308 -0.9369 -0.00000
309 -0.8628 -0.00000
310 -0.7927 -0.00000
311 -0.7396 -0.00000
312 -0.6862 -0.00000
313 -0.5796 -0.00000
314 -0.5128 -0.00000
315 -0.4534 -0.00000
316 -0.3483 -0.00000
317 -0.2942 -0.00000
318 -0.2438 -0.00000
319 -0.2152 -0.00000
320 -0.1673 -0.00000
321 -0.0876 -0.00000
322 -0.0552 -0.00000
323 -0.0242 -0.00000
324 0.0154 -0.00000
325 0.0735 -0.00000
326 0.0939 -0.00000
327 0.1487 -0.00000
328 0.1941 -0.00000
329 0.2049 -0.00000
330 0.2564 -0.00000
331 0.2923 -0.00000
332 0.3334 -0.00000
333 0.3939 -0.00000
334 0.4071 -0.00000
335 0.4831 -0.00000
336 0.5091 -0.00000
337 0.5293 -0.00000
338 0.5742 -0.00000
339 0.6064 -0.00000
340 0.6364 -0.00000
341 0.6525 -0.00000
342 0.6777 -0.00000
343 0.7038 -0.00000
344 0.7311 -0.00000
345 0.7535 -0.00000
346 0.8058 -0.00000
347 0.8492 -0.00000
348 0.8948 -0.00000
349 0.9021 -0.00000
350 0.9617 -0.00000
351 1.0025 -0.00000
352 1.0084 -0.00000
353 1.0609 -0.00000
354 1.0765 -0.00000
355 1.1383 -0.00000
356 1.1548 -0.00000
357 1.1666 -0.00000
358 1.2214 -0.00000
359 1.2482 -0.00000
360 1.2999 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1309 2.00000
2 -24.0824 2.00000
3 -23.9163 2.00000
4 -23.7181 2.00000
5 -23.6451 2.00000
6 -23.6183 2.00000
7 -23.5912 2.00000
8 -23.5446 2.00000
9 -23.5249 2.00000
10 -23.4065 2.00000
11 -23.3100 2.00000
12 -23.2260 2.00000
13 -23.1335 2.00000
14 -22.8656 2.00000
15 -22.7878 2.00000
16 -22.7555 2.00000
17 -22.6427 2.00000
18 -22.5579 2.00000
19 -22.4769 2.00000
20 -22.4173 2.00000
21 -22.3694 2.00000
22 -22.3005 2.00000
23 -22.1013 2.00000
24 -22.0127 2.00000
25 -21.9915 2.00000
26 -21.8028 2.00000
27 -21.7198 2.00000
28 -21.5754 2.00000
29 -21.5159 2.00000
30 -21.4654 2.00000
31 -21.3118 2.00000
32 -21.2526 2.00000
33 -21.0121 2.00000
34 -20.8487 2.00000
35 -20.8243 2.00000
36 -20.7831 2.00000
37 -20.6474 2.00000
38 -17.1021 2.00000
39 -14.9967 2.00000
40 -14.4689 2.00000
41 -13.1264 2.00000
42 -12.9844 2.00000
43 -12.9174 2.00000
44 -12.8210 2.00000
45 -12.7872 2.00000
46 -12.6301 2.00000
47 -12.5265 2.00000
48 -12.4109 2.00000
49 -12.3510 2.00000
50 -12.3002 2.00000
51 -12.1435 2.00000
52 -12.1210 2.00000
53 -12.0641 2.00000
54 -11.9421 2.00000
55 -11.8892 2.00000
56 -11.8505 2.00000
57 -11.8084 2.00000
58 -11.7633 2.00000
59 -11.7001 2.00000
60 -11.6200 2.00000
61 -11.5585 2.00000
62 -11.5059 2.00000
63 -11.4650 2.00000
64 -11.3897 2.00000
65 -11.3467 2.00000
66 -11.2564 2.00000
67 -11.2391 2.00000
68 -11.2038 2.00000
69 -11.1695 2.00000
70 -11.1033 2.00000
71 -11.0317 2.00000
72 -10.8466 2.00000
73 -10.8292 2.00000
74 -10.7148 2.00000
75 -10.6567 2.00000
76 -10.5905 2.00000
77 -10.5490 2.00000
78 -10.5260 2.00000
79 -10.4339 2.00000
80 -10.3271 2.00000
81 -10.2672 2.00000
82 -10.2188 2.00000
83 -10.1756 2.00000
84 -10.1381 2.00000
85 -10.0991 2.00000
86 -10.0715 2.00000
87 -10.0500 2.00000
88 -10.0054 2.00000
89 -9.9552 2.00000
90 -9.8806 2.00000
91 -9.8753 2.00000
92 -9.8487 2.00000
93 -9.7873 2.00000
94 -9.7331 2.00000
95 -9.6898 2.00000
96 -9.6657 2.00000
97 -9.6316 2.00000
98 -9.5978 2.00000
99 -9.5583 2.00000
100 -9.4993 2.00000
101 -9.4779 2.00000
102 -9.4707 2.00000
103 -9.4372 2.00000
104 -9.3876 2.00000
105 -9.2966 2.00000
106 -9.2781 2.00000
107 -9.2487 2.00000
108 -9.2205 2.00000
109 -9.1776 2.00000
110 -9.1548 2.00000
111 -9.1078 2.00000
112 -9.0781 2.00000
113 -9.0546 2.00000
114 -9.0014 2.00000
115 -8.9576 2.00000
116 -8.9313 2.00000
117 -8.8744 2.00000
118 -8.8310 2.00000
119 -8.7981 2.00000
120 -8.7246 2.00000
121 -8.6854 2.00000
122 -8.6508 2.00000
123 -8.6168 2.00000
124 -8.5595 2.00000
125 -8.5146 2.00000
126 -8.4697 2.00000
127 -8.4101 2.00000
128 -8.3611 2.00000
129 -8.3366 2.00000
130 -8.2854 2.00000
131 -8.2566 2.00000
132 -8.2100 2.00000
133 -8.1796 2.00000
134 -8.1265 2.00000
135 -8.0976 2.00000
136 -8.0766 2.00000
137 -8.0056 2.00000
138 -7.9539 2.00000
139 -7.9225 2.00000
140 -7.8715 2.00000
141 -7.8540 2.00000
142 -7.8095 2.00000
143 -7.7666 2.00000
144 -7.7332 2.00000
145 -7.6920 2.00000
146 -7.6581 2.00000
147 -7.6228 2.00000
148 -7.5859 2.00000
149 -7.5683 2.00000
150 -7.5535 2.00000
151 -7.5321 2.00000
152 -7.4922 2.00000
153 -7.4363 2.00000
154 -7.4273 2.00000
155 -7.3857 2.00000
156 -7.3644 2.00000
157 -7.3387 2.00000
158 -7.3103 2.00000
159 -7.2944 2.00000
160 -7.2638 2.00000
161 -7.2402 2.00000
162 -7.2137 2.00000
163 -7.1709 2.00000
164 -7.1296 2.00000
165 -7.0828 2.00000
166 -7.0626 2.00000
167 -7.0362 2.00000
168 -7.0186 2.00000
169 -6.9906 2.00000
170 -6.9198 2.00000
171 -6.8872 2.00000
172 -6.8846 2.00000
173 -6.8689 2.00000
174 -6.8628 2.00000
175 -6.8509 2.00000
176 -6.8217 2.00000
177 -6.7600 2.00000
178 -6.7456 2.00000
179 -6.7105 2.00000
180 -6.6891 2.00000
181 -6.6325 2.00000
182 -6.5976 2.00000
183 -6.5690 2.00000
184 -6.5511 2.00000
185 -6.5314 2.00000
186 -6.4910 2.00000
187 -6.4691 2.00000
188 -6.4258 2.00000
189 -6.3545 2.00000
190 -6.3375 2.00000
191 -6.3097 2.00000
192 -6.2763 2.00000
193 -6.2245 2.00000
194 -6.1947 2.00000
195 -6.1654 2.00000
196 -6.1137 2.00000
197 -6.0745 2.00000
198 -6.0647 2.00000
199 -6.0403 2.00000
200 -6.0203 2.00000
201 -5.9610 2.00000
202 -5.9085 2.00000
203 -5.8741 2.00000
204 -5.8430 2.00000
205 -5.8241 2.00000
206 -5.8014 2.00000
207 -5.7629 2.00000
208 -5.7239 2.00000
209 -5.6900 2.00000
210 -5.6770 2.00000
211 -5.6113 2.00000
212 -5.5496 2.00000
213 -5.4855 2.00000
214 -5.4608 2.00000
215 -5.3523 2.00000
216 -5.3248 2.00000
217 -5.2659 2.00000
218 -5.2269 2.00000
219 -5.1727 2.00000
220 -5.1489 2.00000
221 -5.1097 2.00000
222 -5.0890 2.00000
223 -5.0546 2.00000
224 -5.0389 2.00000
225 -4.9982 2.00000
226 -4.9775 2.00000
227 -4.9510 2.00000
228 -4.8376 2.00000
229 -4.7671 2.00000
230 -4.7406 2.00000
231 -4.7087 2.00000
232 -4.6503 2.00000
233 -4.6126 2.00000
234 -4.5658 2.00000
235 -4.5501 2.00000
236 -4.5101 2.00000
237 -4.4556 2.00000
238 -4.4318 2.00000
239 -4.3780 2.00000
240 -4.3502 2.00000
241 -4.2874 2.00000
242 -4.2326 2.00000
243 -4.2116 2.00000
244 -4.0956 2.00000
245 -4.0498 2.00000
246 -3.9953 2.00000
247 -3.9617 2.00000
248 -3.8993 2.00000
249 -3.8613 2.00000
250 -3.8393 2.00000
251 -3.7811 2.00000
252 -3.7081 2.00000
253 -3.6942 2.00000
254 -3.6647 2.00000
255 -3.5688 2.00000
256 -3.4981 2.00000
257 -3.4526 2.00000
258 -3.4389 2.00000
259 -3.3975 2.00000
260 -3.3572 2.00000
261 -3.3335 2.00000
262 -3.2957 2.00000
263 -3.1909 2.00000
264 -3.0956 2.00000
265 -3.0818 2.00000
266 -2.9893 2.00000
267 -2.9667 2.00000
268 -2.9224 2.00000
269 -2.8369 2.00000
270 -2.7747 2.00000
271 -2.7349 2.00001
272 -2.6943 2.00004
273 -2.6590 2.00012
274 -2.6242 2.00031
275 -2.5850 2.00085
276 -2.5722 2.00117
277 -2.5385 2.00254
278 -2.5040 2.00526
279 -2.4761 2.00897
280 -2.4322 2.01885
281 -2.3659 2.04465
282 -2.3246 2.06281
283 -2.2881 2.07091
284 -2.2510 2.05791
285 -2.2289 2.03290
286 -2.2114 2.00074
287 -2.1828 1.92012
288 -2.0745 1.26606
289 -2.0672 1.20607
290 -2.0226 0.83159
291 -1.9735 0.45148
292 -1.8574 -0.03138
293 -1.8134 -0.06880
294 -1.7924 -0.07070
295 -1.7336 -0.05120
296 -1.6412 -0.01562
297 -1.5987 -0.00738
298 -1.5122 -0.00114
299 -1.4915 -0.00068
300 -1.4410 -0.00018
301 -1.4022 -0.00006
302 -1.2837 -0.00000
303 -1.2500 -0.00000
304 -1.1822 -0.00000
305 -1.0956 -0.00000
306 -1.0480 -0.00000
307 -1.0266 -0.00000
308 -0.9137 -0.00000
309 -0.8530 -0.00000
310 -0.8003 -0.00000
311 -0.6950 -0.00000
312 -0.6461 -0.00000
313 -0.5828 -0.00000
314 -0.5350 -0.00000
315 -0.4230 -0.00000
316 -0.3517 -0.00000
317 -0.3237 -0.00000
318 -0.2411 -0.00000
319 -0.2118 -0.00000
320 -0.1751 -0.00000
321 -0.1115 -0.00000
322 -0.0710 -0.00000
323 -0.0267 -0.00000
324 0.0370 -0.00000
325 0.0886 -0.00000
326 0.1200 -0.00000
327 0.1650 -0.00000
328 0.1844 -0.00000
329 0.2168 -0.00000
330 0.2380 -0.00000
331 0.2715 -0.00000
332 0.3121 -0.00000
333 0.3762 -0.00000
334 0.3966 -0.00000
335 0.4185 -0.00000
336 0.4628 -0.00000
337 0.4896 -0.00000
338 0.5675 -0.00000
339 0.6076 -0.00000
340 0.6574 -0.00000
341 0.6786 -0.00000
342 0.6958 -0.00000
343 0.7362 -0.00000
344 0.7691 -0.00000
345 0.7999 -0.00000
346 0.8391 -0.00000
347 0.8561 -0.00000
348 0.8867 -0.00000
349 0.9416 -0.00000
350 0.9677 -0.00000
351 0.9766 -0.00000
352 0.9962 -0.00000
353 1.0551 -0.00000
354 1.0812 -0.00000
355 1.1065 -0.00000
356 1.1453 -0.00000
357 1.1758 -0.00000
358 1.2244 -0.00000
359 1.2572 -0.00000
360 1.2902 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.497 27.209 0.002 0.022 0.002 0.004 0.042 0.004
27.209 37.976 0.003 0.031 0.003 0.005 0.059 0.006
0.002 0.003 4.330 0.000 -0.002 8.077 0.001 -0.003
0.022 0.031 0.000 4.329 0.000 0.001 8.075 0.000
0.002 0.003 -0.002 0.000 4.326 -0.003 0.000 8.069
0.004 0.005 8.077 0.001 -0.003 15.077 0.001 -0.006
0.042 0.059 0.001 8.075 0.000 0.001 15.074 0.000
0.004 0.006 -0.003 0.000 8.069 -0.006 0.000 15.063
total augmentation occupancy for first ion, spin component: 1
6.680 -3.065 -0.901 1.678 -0.024 0.336 -0.642 0.010
-3.065 1.733 0.629 -1.357 0.029 -0.203 0.456 -0.007
-0.901 0.629 2.726 -0.372 -0.362 -0.753 0.116 0.216
1.678 -1.357 -0.372 3.773 -0.266 0.108 -1.094 0.119
-0.024 0.029 -0.362 -0.266 3.259 0.218 0.122 -0.805
0.336 -0.203 -0.753 0.108 0.218 0.230 -0.036 -0.088
-0.642 0.456 0.116 -1.094 0.122 -0.036 0.338 -0.044
0.010 -0.007 0.216 0.119 -0.805 -0.088 -0.044 0.226
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 184141.33920182823.10730************ -60.18246 18.11389 0.24223
Hartree188411.60685187391.79088************ -113.47960 3.15136 78.60191
E(xc) -2232.33955 -2229.01661 -2229.19157 -1.35564 -0.00089 0.02343
Local ************************370495.67683 120.43854 -17.54574 -94.54997
n-local 2007.71968 1889.58935 1934.34983 39.61408 -0.90201 -3.98008
augment -163.99082 -151.91277 -169.31625 -4.97594 0.03029 1.13991
Kinetic 7496.18937 7395.60795 7449.13702 26.57781 1.24546 28.78528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3873883 -17.4623375 9.5523678 6.6368147 4.0923756 10.2627128
in kB -0.4873485 -3.5646669 1.9499686 1.3548034 0.8353954 2.0949746
external PRESSURE = -0.7006823 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.299E+01 -.496E+02 0.173E+03 0.270E+01 0.490E+02 -.181E+03 -.419E+00 -.645E-01 0.678E+01 0.129E-04 -.376E-03 -.168E-03
-.228E+02 0.208E+02 0.161E+03 0.223E+02 -.190E+02 -.169E+03 0.166E+00 -.253E+01 0.722E+01 -.102E-03 -.236E-03 -.128E-04
0.155E+01 -.481E+01 0.411E+03 -.146E+01 0.481E+01 -.413E+03 -.459E-01 -.361E-01 0.163E+01 -.473E-04 0.713E-05 -.155E-03
0.267E+01 -.296E+01 0.413E+03 -.274E+01 0.323E+01 -.414E+03 0.129E+00 -.925E-01 0.130E+01 0.963E-04 -.157E-03 -.158E-03
-.705E+00 0.150E+01 0.295E+03 0.108E+01 -.138E+01 -.294E+03 -.481E-01 -.617E+00 -.371E+00 0.379E-04 -.303E-03 -.177E-03
0.897E+01 -.103E+02 0.166E+03 -.995E+01 0.122E+02 -.174E+03 0.115E+01 -.341E+01 0.640E+01 -.155E-04 0.106E-03 -.155E-03
0.127E+01 -.302E+01 0.519E+03 -.132E+01 0.298E+01 -.522E+03 0.596E-01 0.346E-01 0.255E+01 0.287E-04 -.822E-04 0.104E-03
0.763E+01 -.721E+02 0.191E+03 -.740E+01 0.705E+02 -.198E+03 0.960E-01 0.226E+01 0.540E+01 -.245E-04 0.117E-03 -.161E-03
-.654E+01 -.143E+01 0.427E+03 0.650E+01 0.127E+01 -.429E+03 0.131E+00 0.260E+00 0.155E+01 0.503E-04 0.434E-03 0.105E-03
0.268E+01 -.427E+01 0.417E+03 -.249E+01 0.407E+01 -.419E+03 -.157E+00 0.253E+00 0.113E+01 0.418E-05 0.356E-03 -.212E-04
-.407E+01 -.107E+02 0.292E+03 0.292E+01 0.100E+02 -.292E+03 0.111E+01 0.398E+00 -.405E-01 -.233E-04 0.185E-03 -.244E-03
0.726E+01 -.633E+01 0.181E+03 -.682E+01 0.509E+01 -.186E+03 -.882E+00 0.141E+01 0.421E+01 -.111E-03 0.334E-03 -.153E-03
-.168E+01 -.229E+01 0.525E+03 0.199E+01 0.202E+01 -.527E+03 -.221E+00 0.131E+00 0.236E+01 0.101E-04 0.434E-03 0.113E-03
-.397E+02 0.258E+02 0.225E+03 0.398E+02 -.262E+02 -.233E+03 -.633E+00 0.352E+00 0.822E+01 0.111E-03 0.254E-03 -.120E-03
-.330E+01 0.626E+01 0.428E+03 0.324E+01 -.623E+01 -.429E+03 -.125E+00 -.272E+00 0.740E+00 0.830E-04 0.584E-05 0.222E-03
-.588E+01 0.400E+01 0.415E+03 0.611E+01 -.417E+01 -.416E+03 -.286E+00 0.650E-01 0.126E+01 -.118E-04 0.128E-03 0.188E-03
-.187E+02 0.743E+01 0.302E+03 0.183E+02 -.761E+01 -.302E+03 0.525E+00 0.288E+00 -.668E-01 -.131E-04 0.324E-03 0.444E-04
-.508E+02 -.235E+01 0.195E+03 0.500E+02 0.389E+00 -.201E+03 0.204E+00 0.233E+01 0.395E+01 0.757E-04 -.245E-03 -.435E-04
-.360E+01 0.364E+01 0.526E+03 0.353E+01 -.396E+01 -.528E+03 0.203E-01 0.307E+00 0.240E+01 0.690E-04 0.367E-04 0.105E-03
-.630E+01 0.630E+02 0.172E+03 0.684E+01 -.621E+02 -.181E+03 -.670E+00 0.653E+00 0.108E+02 -.481E-04 -.226E-03 -.211E-04
0.538E+00 0.231E+01 0.413E+03 -.588E+00 -.226E+01 -.415E+03 -.178E+00 -.322E+00 0.139E+01 0.206E-04 -.448E-03 0.555E-04
-.318E+01 0.773E+01 0.411E+03 0.318E+01 -.722E+01 -.412E+03 0.154E+00 -.385E+00 0.101E+01 0.816E-04 -.401E-03 0.558E-04
-.737E+01 0.203E+02 0.310E+03 0.738E+01 -.202E+02 -.308E+03 0.306E+00 -.443E+00 -.229E+01 0.753E-04 -.244E-03 0.418E-04
-.683E+00 0.374E+01 0.520E+03 0.695E+00 -.320E+01 -.522E+03 0.147E-01 -.579E+00 0.265E+01 0.876E-04 -.474E-03 0.113E-03
-.464E+01 -.553E+01 0.412E+03 0.473E+01 0.512E+01 -.413E+03 0.769E-02 0.436E+00 0.146E+01 -.297E-04 -.320E-03 -.148E-03
-.678E+01 -.797E+01 0.285E+03 0.627E+01 0.777E+01 -.285E+03 0.293E+00 0.805E+00 0.127E+01 0.293E-04 -.377E-03 -.221E-03
0.373E+01 -.466E+00 0.406E+03 -.356E+01 0.264E+00 -.407E+03 -.228E+00 0.169E+00 0.925E+00 -.106E-03 -.398E-03 -.445E-04
-.105E+02 -.300E+02 0.173E+03 0.112E+02 0.284E+02 -.179E+03 -.204E+01 0.205E+01 0.490E+01 -.139E-04 -.168E-03 -.207E-03
-.863E+00 -.208E+01 0.516E+03 0.116E+01 0.161E+01 -.519E+03 -.267E+00 0.427E+00 0.234E+01 -.708E-04 -.350E-03 0.107E-03
0.303E+02 -.227E+02 0.160E+03 -.282E+02 0.224E+02 -.170E+03 -.138E+01 0.902E+00 0.106E+02 0.113E-03 0.582E-04 -.221E-03
-.364E+00 -.306E+01 0.520E+03 0.403E+00 0.305E+01 -.523E+03 -.693E-01 0.125E-01 0.282E+01 0.606E-04 -.257E-03 0.122E-03
0.292E+01 -.955E+01 0.426E+03 -.293E+01 0.933E+01 -.428E+03 -.114E-01 0.115E+00 0.146E+01 0.618E-04 0.343E-03 -.110E-03
0.881E+01 -.163E+02 0.297E+03 -.866E+01 0.163E+02 -.297E+03 -.330E+00 0.173E+00 0.957E+00 0.559E-04 0.954E-04 -.325E-03
-.490E+01 -.109E+02 0.416E+03 0.494E+01 0.106E+02 -.417E+03 -.124E+00 0.206E+00 0.761E+00 -.402E-04 0.217E-03 -.158E-03
-.123E+02 -.928E+01 0.298E+03 0.114E+02 0.891E+01 -.298E+03 0.100E+01 0.374E+00 -.817E+00 -.291E-04 -.497E-04 -.322E-03
-.470E+01 -.240E+02 0.203E+03 0.470E+01 0.228E+02 -.208E+03 -.348E+00 0.744E+00 0.530E+01 0.318E-04 0.313E-03 -.387E-03
-.775E+00 -.662E+01 0.526E+03 0.922E+00 0.617E+01 -.529E+03 -.116E+00 0.458E+00 0.253E+01 -.736E-05 0.322E-03 0.105E-03
0.140E+01 0.229E+02 0.208E+03 -.377E+01 -.214E+02 -.214E+03 0.204E+01 -.549E+00 0.646E+01 0.367E-04 0.413E-03 -.361E-03
0.297E+01 -.394E+01 0.526E+03 -.299E+01 0.382E+01 -.528E+03 -.221E-01 0.166E+00 0.265E+01 0.281E-04 0.363E-03 0.104E-03
0.483E+01 0.463E+01 0.417E+03 -.497E+01 -.451E+01 -.418E+03 -.114E-01 -.256E+00 0.143E+01 0.136E-04 0.314E-03 0.151E-03
0.152E+02 0.506E+01 0.305E+03 -.134E+02 -.415E+01 -.305E+03 -.190E+01 -.658E+00 -.892E+00 -.233E-04 0.366E-03 -.124E-03
0.368E+01 0.226E+01 0.431E+03 -.365E+01 -.177E+01 -.432E+03 0.853E-01 -.395E+00 0.975E+00 -.172E-04 0.404E-03 0.136E-03
0.199E+01 -.115E+01 0.325E+03 -.221E+01 0.968E+00 -.324E+03 0.562E+00 -.508E+00 -.165E+01 0.104E-04 0.366E-03 -.157E-03
0.235E+02 -.620E+01 0.194E+03 -.249E+02 0.924E+01 -.200E+03 0.129E+01 -.529E+01 0.213E+01 0.429E-04 0.668E-04 -.331E-04
0.344E+01 0.193E+01 0.527E+03 -.338E+01 -.197E+01 -.530E+03 -.260E-01 -.109E-01 0.242E+01 -.294E-04 0.378E-03 0.867E-04
0.868E+01 -.128E+01 0.204E+03 -.848E+01 0.322E+01 -.209E+03 -.446E+00 -.326E+01 0.409E+01 -.702E-04 -.151E-03 -.210E-03
-.218E-01 0.267E+01 0.522E+03 0.974E-02 -.269E+01 -.524E+03 -.369E-01 0.136E+00 0.271E+01 -.834E-05 0.229E-03 0.828E-04
-.552E+00 0.629E+01 0.411E+03 0.586E+00 -.655E+01 -.413E+03 -.226E-01 0.325E+00 0.163E+01 -.878E-04 -.324E-03 0.993E-04
-.400E+00 0.254E+01 0.293E+03 0.117E+01 -.218E+01 -.292E+03 -.928E+00 0.305E+00 0.146E+00 -.316E-04 -.111E-03 0.516E-04
0.760E+01 0.709E+01 0.417E+03 -.767E+01 -.698E+01 -.419E+03 0.424E-01 -.100E+00 0.130E+01 -.764E-04 -.149E-03 0.206E-03
0.916E+01 0.340E+01 0.295E+03 -.958E+01 -.371E+01 -.294E+03 0.454E+00 0.669E-01 -.250E+00 0.105E-04 0.752E-04 0.690E-04
-.755E+01 -.852E+01 0.165E+03 0.660E+01 0.904E+01 -.172E+03 0.889E+00 -.567E+00 0.609E+01 -.193E-04 -.367E-03 0.177E-03
0.156E+01 0.401E+01 0.519E+03 -.158E+01 -.413E+01 -.522E+03 0.669E-01 0.746E-02 0.268E+01 -.787E-04 -.255E-03 0.590E-04
0.141E+02 0.369E+02 0.161E+03 -.124E+02 -.362E+02 -.168E+03 -.728E+00 -.104E+01 0.562E+01 0.581E-04 -.216E-03 -.142E-03
-.182E+01 0.427E+01 0.518E+03 0.188E+01 -.426E+01 -.521E+03 -.140E+00 0.475E-01 0.282E+01 0.142E-04 -.383E-03 0.997E-04
-.910E-01 0.105E+02 0.285E+03 -.598E+00 -.108E+02 -.284E+03 0.620E+00 0.685E-01 -.444E+00 -.543E-04 -.356E-03 -.699E-04
0.193E+01 0.115E+01 0.519E+03 -.209E+01 -.875E+00 -.521E+03 0.133E+00 -.247E+00 0.234E+01 -.507E-04 -.434E-03 0.922E-04
0.152E+02 -.603E+01 0.292E+03 -.134E+02 0.706E+01 -.291E+03 -.180E+01 -.426E+00 -.402E+00 -.179E-04 -.215E-03 -.209E-03
-.119E+01 -.556E+01 0.520E+03 0.108E+01 0.546E+01 -.522E+03 0.157E-01 0.145E+00 0.260E+01 -.451E-04 0.105E-03 0.106E-03
-.501E+01 -.240E+02 0.312E+03 0.491E+01 0.241E+02 -.312E+03 -.501E+00 0.103E+01 -.660E+00 0.244E-05 0.265E-03 -.158E-03
-.178E+01 -.494E+00 0.530E+03 0.179E+01 0.704E+00 -.533E+03 -.689E-01 -.162E+00 0.288E+01 0.110E-05 0.451E-03 0.118E-03
0.694E+01 0.106E+02 0.322E+03 -.516E+01 -.103E+02 -.322E+03 -.157E+01 -.389E+00 -.159E+00 -.156E-04 0.214E-03 0.714E-04
0.199E+01 0.536E+01 0.527E+03 -.198E+01 -.475E+01 -.529E+03 -.134E-01 -.527E+00 0.215E+01 -.957E-05 -.670E-04 0.105E-03
0.137E+02 0.119E+02 0.295E+03 -.120E+02 -.112E+02 -.295E+03 -.157E+01 -.834E+00 0.930E-01 -.581E-07 -.323E-03 0.750E-04
-.236E+02 0.408E+02 -.383E+03 0.235E+02 -.616E+02 0.394E+03 0.164E+00 0.210E+02 -.114E+02 0.109E-03 -.277E-03 -.416E-03
0.549E+02 -.213E+02 -.560E+03 -.775E+02 0.294E+02 0.554E+03 0.227E+02 -.846E+01 0.654E+01 0.143E-03 -.201E-03 -.571E-04
-.469E+02 0.423E+02 -.326E+03 0.564E+02 -.499E+02 0.336E+03 -.957E+01 0.754E+01 -.963E+01 0.140E-03 -.278E-03 -.376E-03
0.486E+02 0.670E+02 -.143E+03 -.569E+02 -.717E+02 0.138E+03 0.859E+01 0.445E+01 0.454E+01 0.604E-06 -.192E-03 -.319E-03
0.966E+00 0.810E+01 -.424E+03 0.357E+01 -.532E+01 0.437E+03 -.432E+01 -.268E+01 -.134E+02 0.202E-03 -.426E-03 -.295E-04
-.392E+02 0.768E+02 -.538E+03 0.440E+02 -.936E+02 0.534E+03 -.473E+01 0.169E+02 0.451E+01 -.947E-04 0.109E-04 -.361E-03
0.247E+02 0.663E+01 -.356E+03 -.348E+02 -.824E+01 0.370E+03 0.100E+02 0.149E+01 -.130E+02 -.157E-03 0.383E-03 -.404E-03
-.495E+02 -.601E+02 -.260E+03 0.678E+02 0.768E+02 0.265E+03 -.185E+02 -.168E+02 -.514E+01 -.164E-03 -.124E-03 -.251E-03
-.232E+02 0.700E+02 -.561E+02 0.233E+02 -.944E+02 0.497E+02 0.142E+00 0.239E+02 0.700E+01 -.758E-04 -.127E-03 -.512E-03
-.940E+01 -.863E+02 -.349E+03 0.447E+01 0.957E+02 0.354E+03 0.511E+01 -.948E+01 -.575E+01 -.916E-04 0.303E-03 -.429E-03
-.278E+02 -.628E+02 -.457E+03 0.414E+02 0.740E+02 0.446E+03 -.136E+02 -.110E+02 0.126E+02 0.179E-04 0.347E-03 -.338E-03
0.436E+01 0.186E+02 -.180E+03 -.408E+01 -.241E+02 0.178E+03 -.127E+00 0.557E+01 0.215E+01 0.290E-04 -.496E-04 -.489E-03
0.228E+02 -.379E+02 -.163E+03 -.281E+02 0.447E+02 0.161E+03 0.542E+01 -.697E+01 0.179E+01 0.691E-04 0.367E-03 -.740E-03
-.220E+02 -.492E+02 -.305E+03 0.260E+02 0.535E+02 0.306E+03 -.436E+01 -.407E+01 -.148E+01 0.845E-04 0.124E-04 -.796E-03
-.474E+02 -.909E+02 -.511E+03 0.605E+02 0.103E+03 0.508E+03 -.130E+02 -.117E+02 0.420E+01 0.287E-03 0.203E-03 -.293E-03
-.199E+02 0.464E+02 -.998E+02 0.210E+02 -.666E+02 0.970E+02 -.132E+01 0.207E+02 0.278E+01 -.618E-04 -.477E-03 -.710E-03
0.396E+02 0.870E+01 -.529E+03 -.546E+02 -.122E+01 0.526E+03 0.149E+02 -.812E+01 0.385E+01 -.121E-03 -.149E-03 -.446E-03
-.329E+02 -.610E+02 -.251E+03 0.475E+02 0.663E+02 0.240E+03 -.139E+02 -.527E+01 0.105E+02 0.867E-04 -.266E-03 -.743E-03
-.518E+02 0.728E+02 -.326E+03 0.625E+02 -.864E+02 0.320E+03 -.109E+02 0.140E+02 0.662E+01 -.133E-03 -.116E-03 -.500E-04
0.408E+02 -.299E+00 -.119E+03 -.592E+02 0.102E+02 0.112E+03 0.191E+02 -.995E+01 0.657E+01 0.274E-03 -.123E-03 -.621E-04
-.514E+02 0.556E+02 -.231E+03 0.614E+02 -.700E+02 0.233E+03 -.999E+01 0.144E+02 -.255E+01 -.280E-04 -.307E-03 -.301E-03
0.684E+02 0.610E+02 -.987E+02 -.732E+02 -.683E+02 0.956E+02 0.472E+01 0.738E+01 0.327E+01 0.491E-04 0.344E-03 0.130E-03
-.228E+02 -.227E+02 -.128E+03 0.226E+02 0.859E+01 0.129E+03 0.282E+00 0.143E+02 -.890E+00 0.367E-03 0.209E-03 -.394E-03
-.148E+03 -.212E+02 -.272E+03 0.169E+03 0.313E+02 0.272E+03 -.216E+02 -.100E+02 -.643E+00 -.123E-03 0.337E-03 -.262E-03
-.424E+01 0.573E+02 -.507E+03 0.240E+01 -.747E+02 0.500E+03 0.203E+01 0.180E+02 0.825E+01 0.223E-03 -.265E-03 0.138E-03
0.859E+02 0.137E+02 -.390E+03 -.102E+03 -.750E+01 0.411E+03 0.163E+02 -.659E+01 -.216E+02 0.437E-03 -.428E-04 -.284E-04
0.509E+02 0.946E+02 -.218E+03 -.530E+02 -.114E+03 0.219E+03 0.239E+01 0.194E+02 -.958E-01 0.954E-04 0.502E-03 -.303E-03
0.625E+02 -.798E+02 -.739E+02 -.748E+02 0.918E+02 0.739E+02 0.124E+02 -.120E+02 -.306E+00 -.636E-04 0.385E-03 -.655E-03
-.176E+02 -.266E+02 -.288E+03 0.268E+02 0.390E+02 0.280E+03 -.933E+01 -.122E+02 0.872E+01 0.519E-04 0.158E-03 -.282E-03
0.279E+02 0.152E+02 -.445E+03 -.295E+02 -.295E+02 0.458E+03 0.116E+01 0.145E+02 -.130E+02 -.167E-03 -.294E-04 -.362E-03
0.394E+02 -.233E+02 -.407E+03 -.558E+02 0.319E+02 0.394E+03 0.164E+02 -.815E+01 0.133E+02 -.285E-03 0.114E-03 -.382E-03
0.635E+01 -.528E+02 -.412E+03 0.534E+01 0.586E+02 0.407E+03 -.113E+02 -.573E+01 0.552E+01 0.112E-03 0.513E-04 -.698E-03
-.113E+01 -.226E+02 -.104E+03 -.129E+01 0.358E+02 0.101E+03 0.244E+01 -.129E+02 0.393E+01 -.696E-04 -.160E-03 -.275E-03
0.603E+02 0.455E+02 -.364E+03 -.764E+02 -.384E+02 0.357E+03 0.167E+02 -.730E+01 0.615E+01 -.182E-03 -.306E-03 0.156E-03
0.674E+01 -.494E+02 -.377E+03 -.130E+01 0.608E+02 0.384E+03 -.535E+01 -.115E+02 -.711E+01 -.252E-03 -.229E-03 -.238E-03
-.566E+01 -.835E+01 0.306E+02 0.121E+02 0.162E+02 -.367E+02 -.691E+01 -.747E+01 0.622E+01 -.154E-03 -.460E-04 -.795E-04
-.517E+02 0.174E+03 -.662E+03 0.513E+02 -.202E+03 0.652E+03 0.822E+00 0.281E+02 0.109E+02 -.368E-03 0.152E-03 0.641E-03
0.197E+02 -.205E+01 -.306E+03 -.198E+02 0.283E+01 0.306E+03 -.432E+00 -.207E+00 0.358E+00 0.147E-03 -.278E-03 0.241E-06
-.285E+02 -.147E+02 -.365E+03 0.264E+02 0.993E+01 0.362E+03 0.181E+01 0.508E+01 0.385E+01 -.117E-03 0.680E-04 0.115E-03
0.120E+02 -.114E+02 -.375E+03 -.867E+01 0.843E+01 0.371E+03 -.266E+01 0.286E+01 0.427E+01 -.746E-04 0.198E-03 0.132E-03
-.162E+02 0.202E+02 -.348E+03 0.166E+02 -.178E+02 0.346E+03 -.345E+00 -.183E+01 0.209E+01 0.113E-03 -.701E-04 0.138E-03
0.198E+02 -.294E+02 -.376E+03 -.147E+02 0.285E+02 0.372E+03 -.488E+01 0.805E+00 0.484E+01 0.136E-03 0.122E-03 -.101E-03
0.399E+01 -.962E+01 -.400E+03 -.605E+01 0.108E+02 0.399E+03 0.216E+01 -.126E+01 0.316E+00 0.121E-03 -.111E-03 -.167E-03
0.717E+01 0.147E+02 -.278E+03 -.398E+01 -.119E+02 0.276E+03 -.321E+01 -.221E+01 0.288E+01 -.121E-04 -.126E-03 -.266E-03
-.160E+02 -.162E+02 -.406E+03 0.150E+02 0.137E+02 0.403E+03 0.855E+00 0.275E+01 0.291E+01 0.141E-04 -.148E-03 -.559E-04
0.229E+01 0.110E+02 -.361E+03 -.240E+01 -.114E+02 0.362E+03 -.200E+00 0.464E+00 -.435E+00 -.240E-04 -.831E-04 0.723E-04
0.104E+02 0.453E+02 -.324E+03 -.239E+01 -.465E+02 0.317E+03 -.779E+01 0.101E+01 0.697E+01 -.383E-04 0.867E-04 0.122E-03
-.355E+02 -.813E+02 -.287E+03 0.373E+02 0.768E+02 0.287E+03 -.125E+01 0.365E+01 -.550E+00 0.302E-04 0.878E-04 0.220E-03
-.407E+02 0.139E+02 -.301E+03 0.387E+02 -.111E+02 0.302E+03 0.166E+01 -.244E+01 -.530E+00 0.122E-03 0.207E-03 0.277E-04
-.241E+02 0.126E+02 -.307E+03 0.199E+02 -.186E+02 0.304E+03 0.367E+01 0.585E+01 0.308E+01 0.585E-04 -.826E-04 0.221E-03
0.393E+02 0.136E+02 -.198E+03 -.381E+02 -.118E+02 0.205E+03 -.119E+01 -.207E+01 -.663E+01 0.483E-04 0.100E-04 0.928E-04
0.370E+02 -.361E+02 -.404E+03 -.364E+02 0.376E+02 0.404E+03 -.730E+00 -.185E+01 0.414E-02 -.279E-04 0.189E-03 0.224E-03
0.134E+02 0.416E+01 -.291E+03 -.146E+02 -.265E+01 0.289E+03 0.946E+00 -.163E+01 0.783E+00 -.646E-04 0.188E-03 -.147E-03
-.139E+01 -.114E+02 -.372E+03 0.291E+01 0.144E+02 0.364E+03 -.148E+01 -.288E+01 0.838E+01 -.154E-03 0.913E-05 -.117E-04
-.242E+02 -.225E+00 -.405E+03 0.233E+02 -.284E+01 0.404E+03 0.103E+01 0.294E+01 0.110E+01 -.213E-03 -.304E-04 0.390E-04
0.123E+02 0.281E+02 -.298E+03 -.135E+02 -.251E+02 0.298E+03 0.925E+00 -.328E+01 -.861E-01 -.972E-04 -.150E-03 0.192E-03
0.218E+01 -.616E+00 -.427E+03 -.362E+01 0.447E+01 0.423E+03 0.134E+01 -.405E+01 0.532E+01 -.183E-03 -.146E-03 0.430E-03
-.330E+02 -.242E+01 -.379E+03 0.317E+02 -.627E+00 0.376E+03 0.171E+01 0.313E+01 0.292E+01 0.649E-04 -.549E-04 0.351E-03
0.299E+02 0.839E+01 -.406E+03 -.264E+02 -.104E+02 0.403E+03 -.319E+01 0.213E+01 0.203E+01 0.101E-03 -.174E-03 0.249E-03
-.703E+01 0.225E+02 -.367E+03 0.781E+01 -.177E+02 0.363E+03 -.578E+00 -.498E+01 0.404E+01 -.856E-04 0.244E-03 0.135E-03
0.642E+01 -.147E+02 -.326E+03 -.952E+01 0.173E+02 0.327E+03 0.329E+01 -.325E+01 -.637E+00 0.151E-04 0.881E-04 0.667E-04
-.481E+01 -.270E+00 -.262E+03 0.482E+01 0.260E+00 0.262E+03 -.178E-01 0.799E-02 -.140E+00 -.293E-03 0.349E-03 -.464E-03
0.135E+03 -.144E+02 -.573E+03 -.136E+03 0.139E+02 0.573E+03 0.869E+00 0.554E+00 0.589E+00 0.262E-03 0.101E-03 0.116E-02
0.480E+01 -.622E+02 -.554E+03 -.544E+01 0.644E+02 0.559E+03 0.233E+01 -.209E+01 -.465E+01 0.164E-04 0.193E-03 0.957E-03
-.861E+02 0.143E+02 -.609E+03 0.858E+02 -.159E+02 0.608E+03 -.141E+00 -.109E+01 -.924E+00 0.107E-04 0.401E-03 0.147E-02
0.436E+02 -.299E+02 -.668E+02 -.482E+02 0.329E+02 0.670E+02 0.460E+01 -.301E+01 -.127E+00 -.967E-05 0.458E-04 -.150E-03
0.987E+01 0.505E+02 -.770E+02 -.110E+02 -.557E+02 0.787E+02 0.112E+01 0.512E+01 -.169E+01 -.715E-04 0.106E-03 -.123E-03
-.214E+02 0.127E+01 -.302E+02 0.234E+02 -.141E+01 0.250E+02 -.197E+01 0.140E+00 0.511E+01 -.938E-04 0.144E-03 0.393E-04
0.481E+02 0.517E+02 -.147E+03 -.503E+02 -.560E+02 0.148E+03 0.270E+01 0.453E+01 -.790E+00 0.140E-04 -.519E-04 0.329E-03
0.520E+02 -.378E+02 -.110E+03 -.554E+02 0.409E+02 0.107E+03 0.327E+01 -.292E+01 0.347E+01 0.343E-04 0.367E-04 0.234E-03
0.210E+02 -.372E+02 -.182E+03 -.210E+02 0.399E+02 0.187E+03 -.207E+00 -.283E+01 -.472E+01 0.549E-04 0.100E-03 0.465E-03
-.153E+02 -.743E+02 -.120E+03 0.162E+02 0.786E+02 0.119E+03 -.115E+01 -.458E+01 0.126E+01 0.177E-04 0.323E-04 0.267E-03
0.278E+02 0.127E+02 -.118E+03 -.279E+02 -.131E+02 0.121E+03 -.269E+00 0.701E+00 -.241E+01 0.497E-04 -.622E-05 0.941E-04
-.370E+02 -.222E+02 -.882E+02 0.408E+02 0.244E+02 0.916E+02 -.375E+01 -.225E+01 -.336E+01 -.950E-04 0.505E-04 -.194E-03
-.281E+02 -.517E+02 -.166E+03 0.301E+02 0.588E+02 0.170E+03 -.173E+01 -.529E+01 -.341E+01 0.597E-04 0.241E-03 0.514E-03
0.125E+02 0.484E+02 -.169E+03 -.145E+02 -.517E+02 0.172E+03 0.229E+01 0.373E+01 -.291E+01 -.532E-04 0.180E-04 0.475E-03
-.651E+02 0.252E+02 -.127E+03 0.689E+02 -.270E+02 0.126E+03 -.439E+01 0.206E+01 0.181E+01 0.427E-05 0.107E-03 0.342E-03
-----------------------------------------------------------------------------------------------
0.879E+01 -.286E+02 -.221E+03 0.142E-13 0.171E-12 -.590E-11 -.891E+01 0.287E+02 0.222E+03 0.633E-04 0.122E-02 -.535E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.704864 -0.750173 -0.408718
-2.39143 18.28492 10.79530 -0.372822 -0.793207 -0.573693
8.90215 15.88120 8.06106 0.038333 -0.036473 0.052240
0.13751 17.08306 8.06106 0.057115 0.173088 0.033415
-0.53805 18.88584 9.42818 0.331900 -0.494578 -0.029794
-1.04031 14.67935 10.79530 0.166327 -1.510743 -1.172421
-1.71587 16.48213 6.69394 0.010707 -0.006666 -0.092813
7.72433 13.47749 10.79530 0.336215 0.613685 -0.974232
6.54652 11.07378 8.06106 0.097970 0.100860 0.077652
10.25328 12.27563 8.06106 0.027016 0.060530 -0.103062
9.57771 14.07842 9.42818 -0.040681 -0.256012 0.322517
9.07546 9.87192 10.79530 -0.435060 0.175187 -1.510117
8.39990 11.67470 6.69394 0.084365 -0.138882 -0.044294
5.36870 8.67006 10.79530 -0.563020 -0.097432 0.237937
4.19088 6.26635 8.06106 -0.193909 -0.244447 -0.135035
7.89764 7.46821 8.06106 -0.054374 -0.098749 0.030757
7.22208 9.27099 9.42818 0.048272 0.111148 0.317564
6.71982 5.06449 10.79530 -0.563813 0.369544 -1.213360
6.04426 6.86728 6.69394 -0.045854 -0.013196 0.002629
3.01306 3.86264 10.79530 -0.129864 1.633850 0.852932
1.83524 1.45892 8.06106 -0.227364 -0.274730 0.055767
5.54200 2.66078 8.06106 0.151750 0.119746 0.001252
4.86644 4.46357 9.42818 0.313722 -0.330668 -0.473485
3.68862 2.05985 6.69394 0.027556 -0.043900 -0.039222
3.84427 18.28492 8.06106 0.094001 0.016764 0.019935
6.21756 0.85800 9.42818 -0.218996 0.603604 0.420089
10.59988 0.25707 8.06106 -0.061744 -0.034382 -0.170528
6.37321 17.08306 10.79530 -1.346271 0.433467 -1.124318
5.69765 18.88584 6.69394 0.033195 -0.044188 -0.024371
2.66645 15.88120 10.79530 0.700783 0.600126 0.730235
1.99089 17.68399 6.69394 -0.029607 0.004511 -0.170324
1.48863 13.47749 8.06106 -0.014689 -0.104670 0.066606
0.81307 15.28027 9.42818 -0.172193 0.168239 0.339954
5.19539 14.67935 8.06106 -0.077073 -0.061916 -0.063402
4.51983 16.48213 9.42818 0.072333 -0.001260 -0.092697
4.01758 12.27563 10.79530 -0.350582 -0.430511 -0.364398
3.34201 14.07842 6.69394 0.032089 0.008446 -0.101836
0.31082 11.07378 10.79530 -0.330904 0.926922 0.581823
-0.36475 12.87656 6.69394 -0.040682 0.042407 -0.119561
-0.86700 8.67006 8.06106 -0.150552 -0.133438 0.039988
-1.54256 10.47285 9.42818 -0.074269 0.251280 -0.029860
2.83976 9.87192 8.06106 0.112554 0.102461 0.044479
2.16420 11.67470 9.42818 0.342689 -0.689463 -0.432391
1.66194 7.46821 10.79530 -0.166564 -2.259846 -3.300572
0.98638 9.27099 6.69394 0.030449 -0.052063 -0.031344
10.42658 6.26635 10.79530 -0.251862 -1.324406 -0.502214
9.75102 8.06914 6.69394 -0.048103 0.113566 -0.129505
9.24876 3.86264 8.06106 0.012860 0.063521 0.049399
8.57320 5.66542 9.42818 -0.159388 0.668823 0.385941
0.48412 5.06449 8.06106 -0.019921 0.009660 -0.007903
-0.19144 6.86728 9.42818 0.035579 -0.239338 0.343413
11.77770 2.66078 10.79530 -0.062887 -0.046278 -1.174890
11.10214 4.46357 6.69394 0.044748 -0.113058 -0.120067
8.07094 1.45892 10.79530 0.984003 -0.314189 -1.150285
7.39538 3.26171 6.69394 -0.076713 0.062296 -0.169668
9.92432 2.05985 9.42818 -0.068123 -0.229492 0.225256
-0.01814 0.85800 6.69394 -0.029521 0.031652 -0.104034
8.22659 17.68399 9.42818 0.005772 0.605137 -0.010575
7.04877 15.28027 6.69394 -0.086042 0.053440 -0.074331
5.87095 12.87656 9.42818 -0.601621 1.071662 -0.132909
4.69314 10.47285 6.69394 -0.065749 0.046974 -0.164502
3.51532 8.06914 9.42818 0.205869 -0.076988 -0.411350
2.33750 5.66542 6.69394 -0.001518 0.082006 -0.026900
1.15968 3.26171 9.42818 0.141930 -0.141217 0.179919
6.54576 16.46431 12.36249 0.108578 0.194392 -0.018956
7.63880 19.01803 12.97295 0.097418 -0.362257 1.002234
8.71320 2.05561 12.22990 0.002630 -0.034124 0.124148
10.07975 4.84022 11.84629 0.343757 -0.247506 -0.270756
11.40984 2.42968 12.44871 0.220827 0.100836 -0.106526
8.11155 6.85491 13.05162 -0.007621 0.082600 0.822996
9.25908 9.42114 12.38872 -0.124905 -0.115174 0.243850
10.75976 7.19742 12.14880 -0.209504 -0.116797 0.007561
7.56836 11.99116 11.60120 0.192905 -0.517140 0.592564
8.36174 14.22778 12.26900 0.183741 -0.123601 -0.012456
10.06158 11.97242 12.69558 -0.076218 0.191654 0.846481
9.39843 17.04564 11.84136 0.155671 0.133189 0.211655
3.13576 13.32158 11.83270 0.133495 -0.221406 0.015709
3.78476 15.79046 12.15234 -0.412972 0.150553 -0.270355
5.60727 13.60302 12.79352 0.072919 0.029541 0.526308
2.04036 18.08943 11.63135 -0.223158 0.606995 -0.057767
6.28641 1.38934 12.82958 -0.036753 -0.628683 0.468736
4.85215 18.28820 12.09873 0.666263 0.094928 -0.048861
4.23104 3.70380 12.25431 -0.257527 0.357790 -0.037805
5.71826 6.13391 11.79721 0.658964 -0.062826 0.166541
6.93631 3.93786 12.00958 0.094673 0.079435 0.365017
4.01439 8.86610 11.92583 -0.089843 0.096126 0.150594
4.79300 11.17679 11.84044 0.062445 0.191328 0.105472
6.34290 8.78185 12.32570 -0.720797 0.041638 -0.422918
-0.00314 5.11774 12.84329 0.195589 0.577183 0.871792
1.38546 7.65032 12.42441 0.175508 -0.388914 -0.071680
-0.49217 10.13367 12.00971 0.371322 0.296826 0.390677
0.18638 12.65420 11.57837 0.154890 -0.047734 -0.289785
1.82788 10.71735 12.26188 -0.106594 0.240833 -0.107892
-1.34710 14.86949 12.47745 -0.430132 0.177785 0.158215
-0.49855 17.46705 12.49723 -0.076452 0.414796 0.499803
1.31800 15.10803 12.43166 0.411884 0.050471 0.173273
0.58831 0.51463 11.64043 0.017355 0.387267 0.519312
1.89770 3.04566 12.34668 0.599893 -0.206954 -0.168332
3.55541 0.73887 12.30837 0.091148 -0.060481 -0.154066
2.45777 5.52828 11.31778 -0.469766 0.352213 0.075148
4.61842 8.52878 14.47562 0.426373 0.518821 0.579570
9.87999 3.31543 12.82413 -0.509292 0.574884 0.158322
9.51903 7.81857 13.27652 -0.320411 0.301558 0.389536
8.52121 12.57984 13.11661 0.712238 -0.059696 0.371074
7.97014 17.33695 13.06483 0.052447 0.573315 0.589023
4.07488 14.29691 13.11265 0.240246 -0.070370 0.027973
4.87857 16.85972 13.26093 0.106822 -0.114151 -0.301515
3.34237 18.90409 12.65080 -0.025705 0.494643 0.422474
7.36109 2.65634 13.34956 -0.156056 0.241667 -0.085440
5.56623 4.64867 13.08033 -0.309677 0.103915 0.142615
6.43629 7.18231 13.11362 0.259763 -0.138110 0.035370
5.01713 9.76446 13.22953 0.509526 -0.843177 -0.030480
6.13239 11.95238 12.84753 -0.322381 0.372419 0.249025
1.52922 5.85658 12.85491 -0.443120 -0.136803 0.177691
2.42300 9.14029 12.63535 -0.022933 -0.314776 0.402595
0.54189 11.19278 13.47924 -0.077941 -0.335881 0.362657
1.49957 13.36101 12.64430 -0.205864 -0.126997 -0.520651
-0.02441 15.93656 13.09269 0.044120 0.106372 0.320558
0.81081 18.38654 13.28410 0.107949 -0.128256 -0.004359
1.91846 1.33562 12.74535 -0.272672 -0.257446 -0.251759
2.95919 3.99679 13.47679 -0.093547 -0.190200 0.783514
11.99004 0.86695 13.20307 0.332089 0.083319 -0.067684
10.91366 5.64278 13.39978 0.369534 0.152505 -0.024169
10.62211 10.40967 13.16630 0.194715 -0.158183 0.117538
9.46776 15.53075 12.90623 0.193041 -0.645866 -0.041937
6.60290 9.21637 22.53024 -0.007982 -0.002182 -0.011577
2.76255 9.43766 16.08952 -0.140260 0.044554 0.441539
4.21267 9.38190 15.62670 1.688893 0.080195 0.541029
5.15653 9.08042 16.84049 -0.479402 -2.652345 -2.061536
5.68506 9.81604 22.55345 -0.008948 0.007505 0.002133
6.38066 8.19597 22.86421 -0.000605 -0.014037 0.004274
6.99646 9.18880 21.50687 0.009022 -0.001278 -0.013614
2.22101 8.48119 16.25710 0.524450 0.188072 -0.024653
2.13352 10.02091 15.41613 -0.129261 0.182668 0.118319
2.81961 9.99435 17.03419 -0.141921 -0.066326 0.332343
4.47688 10.43296 15.26272 -0.247671 -0.279377 0.526252
2.52559 8.84512 14.12227 -0.402373 0.306293 0.081661
7.34866 9.66444 23.19704 0.015524 0.008584 0.011825
5.41147 9.92752 17.38305 0.238716 1.835830 1.339050
4.66432 8.29687 17.46575 0.359582 0.460236 -0.074441
6.11026 8.64232 16.44526 -0.539569 0.245274 0.249214
-----------------------------------------------------------------------------------
total drift: -0.125002 0.059181 0.165662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -777.0480428143 eV
energy without entropy= -777.0502047293 energy(sigma->0) = -777.04876345
d Force = 0.1037733E+01[ 0.369E+00, 0.171E+01] d Energy = 0.1033350E+01 0.438E-02
d Force = 0.3731130E+03[ 0.382E+03, 0.364E+03] d Ewald = 0.3731798E+03-0.668E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.033350 1 .order -1.037733 -1.706886 -0.368580
(g-gl).g = 0.270E+01 g.g = 0.287E+01 gl.gl = 0.438E+01
g(Force) = 0.287E+01 g(Stress)= 0.000E+00 ortho = 0.258E-02
gamma = 0.61591
trial = 0.59380
opt step = 0.76156 (harmonic = 0.75733) maximal distance =0.13542724
next E = -777.100011 (d E = -1.08532)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.4276956E-01 (-0.4104381E+01)
number of electron 577.9999664 magnetization
augmentation part 8.5925817 magnetization
free energy = -0.777005267321E+03 energy without entropy= -0.777009531067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1059948E+00 (-0.1172315E+00)
number of electron 577.9999665 magnetization
augmentation part 8.5945677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
0.7187
free energy = -0.777111262117E+03 energy without entropy= -0.777109469434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1697788E-02 (-0.6964684E-02)
number of electron 577.9999665 magnetization
augmentation part 8.5846029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
0.6039 0.6039
free energy = -0.777109564329E+03 energy without entropy= -0.777123970270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.5671548E-02 (-0.6359874E-02)
number of electron 577.9999665 magnetization
augmentation part 8.5952370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
1.5972 1.0891 0.2518
free energy = -0.777103892781E+03 energy without entropy= -0.777102554952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.3984707E-02 (-0.2082170E-02)
number of electron 577.9999665 magnetization
augmentation part 8.5912457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
1.8019 1.0741 0.7353 0.2482
free energy = -0.777099908073E+03 energy without entropy= -0.777102979953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2424237E-03 (-0.6453662E-03)
number of electron 577.9999665 magnetization
augmentation part 8.5860842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
1.9104 0.2476 0.8870 0.7106 0.7106
free energy = -0.777100150497E+03 energy without entropy= -0.777103322145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.1158282E-03 (-0.9489101E-04)
number of electron 577.9999665 magnetization
augmentation part 8.5899135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.0882 0.9916 0.9916 0.8193 0.2474 0.5452
free energy = -0.777100034669E+03 energy without entropy= -0.777103086500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.1598764E-04 (-0.7756492E-04)
number of electron 577.9999665 magnetization
augmentation part 8.5891667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
2.1768 1.1161 1.1161 0.7632 0.7632 0.2473 0.4572
free energy = -0.777100050656E+03 energy without entropy= -0.777103156430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.2026431E-05 (-0.1443136E-04)
number of electron 577.9999664 magnetization
augmentation part 8.5897857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
2.2367 1.2007 1.2007 0.8160 0.8160 0.2474 0.5906 0.4705
free energy = -0.777100052683E+03 energy without entropy= -0.777103170633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.3105230E-05 (-0.5109197E-05)
number of electron 577.9999664 magnetization
augmentation part 8.5897857 magnetization
free energy = -0.777100049578E+03 energy without entropy= -0.777103157592E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7586 2 -92.6079 3 -91.0712 4 -90.9545 5 -91.1776
6 -92.9722 7 -91.1715 8 -92.6067 9 -91.0549 10 -90.9754
11 -91.2707 12 -92.7173 13 -91.2163 14 -92.9500 15 -90.9391
16 -90.9805 17 -91.3250 18 -92.4666 19 -91.2059 20 -92.7856
21 -90.9870 22 -90.8882 23 -90.9473 24 -91.1814 25 -91.0472
26 -91.4940 27 -90.9678 28 -92.7343 29 -91.2182 30 -93.1190
31 -91.1069 32 -91.0271 33 -91.5110 34 -90.8531 35 -91.2069
36 -92.4410 37 -91.1699 38 -92.4000 39 -91.1541 40 -91.0194
41 -91.1949 42 -90.8699 43 -91.0550 44 -92.8134 45 -91.2274
46 -92.4539 47 -91.1837 48 -91.0529 49 -91.2473 50 -91.0054
51 -91.2001 52 -92.9484 53 -91.1730 54 -92.7718 55 -91.1471
56 -91.2770 57 -91.1652 58 -91.2679 59 -91.2216 60 -91.1864
61 -91.1495 62 -91.2972 63 -91.2138 64 -91.3450 65 -79.5316
66 -77.8402 67 -79.4582 68 -78.7434 69 -79.7710 70 -77.4331
71 -79.6282 72 -78.8267 73 -79.1306 74 -79.1880 75 -77.4408
76 -79.0550 77 -79.3130 78 -78.9110 79 -77.3610 80 -79.3003
81 -77.7044 82 -78.1418 83 -78.6698 84 -79.0960 85 -79.0114
86 -78.8034 87 -78.9354 88 -78.9101 89 -77.2385 90 -79.8942
91 -78.3349 92 -78.3672 93 -78.3118 94 -80.0897 95 -77.9023
96 -78.5319 97 -79.4211 98 -78.5663 99 -79.3926 100 -78.6392
101 -78.0431 102 -83.3436 103 -82.6595 104 -82.7287 105 -82.8864
106 -82.7640 107 -82.8661 108 -82.7446 109 -82.7999 110 -82.8752
111 -83.1646 112 -82.9254 113 -82.2883 114 -82.7909 115 -82.2525
116 -82.8898 117 -82.8245 118 -83.1713 119 -82.8490 120 -83.1903
121 -83.0026 122 -82.9543 123 -82.4956 124 -82.4968 125 -83.2694
126 -55.5426 127 -56.4541 128 -58.1741 129 -56.3488 130 -39.0821
131 -39.0716 132 -39.1045 133 -39.7409 134 -39.8468 135 -39.7642
136 -39.9712 137 -37.5296 138 -39.0671 139 -40.6202 140 -39.5956
141 -39.2672
E-fermi : -2.0413 XC(G=0): -3.2066 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1035 2.00000
2 -24.0592 2.00000
3 -23.8835 2.00000
4 -23.7238 2.00000
5 -23.6382 2.00000
6 -23.6357 2.00000
7 -23.5960 2.00000
8 -23.5549 2.00000
9 -23.5388 2.00000
10 -23.4169 2.00000
11 -23.3050 2.00000
12 -23.2126 2.00000
13 -23.1499 2.00000
14 -22.8596 2.00000
15 -22.7923 2.00000
16 -22.7441 2.00000
17 -22.6458 2.00000
18 -22.5841 2.00000
19 -22.4748 2.00000
20 -22.4364 2.00000
21 -22.3596 2.00000
22 -22.2411 2.00000
23 -22.0945 2.00000
24 -22.0391 2.00000
25 -21.9996 2.00000
26 -21.8295 2.00000
27 -21.7153 2.00000
28 -21.5685 2.00000
29 -21.5075 2.00000
30 -21.4825 2.00000
31 -21.3144 2.00000
32 -21.2757 2.00000
33 -20.9800 2.00000
34 -20.8499 2.00000
35 -20.7833 2.00000
36 -20.7464 2.00000
37 -20.6157 2.00000
38 -17.1196 2.00000
39 -15.0109 2.00000
40 -14.4721 2.00000
41 -13.2061 2.00000
42 -12.9924 2.00000
43 -12.9778 2.00000
44 -12.6477 2.00000
45 -12.5530 2.00000
46 -12.5046 2.00000
47 -12.4866 2.00000
48 -12.4546 2.00000
49 -12.3920 2.00000
50 -12.3274 2.00000
51 -12.3255 2.00000
52 -12.2196 2.00000
53 -12.1397 2.00000
54 -12.0793 2.00000
55 -11.8927 2.00000
56 -11.8301 2.00000
57 -11.8177 2.00000
58 -11.7537 2.00000
59 -11.6955 2.00000
60 -11.6485 2.00000
61 -11.5252 2.00000
62 -11.4847 2.00000
63 -11.4541 2.00000
64 -11.3379 2.00000
65 -11.3180 2.00000
66 -11.2546 2.00000
67 -11.1690 2.00000
68 -11.1193 2.00000
69 -11.0447 2.00000
70 -11.0122 2.00000
71 -10.9866 2.00000
72 -10.9554 2.00000
73 -10.9374 2.00000
74 -10.8476 2.00000
75 -10.7470 2.00000
76 -10.6554 2.00000
77 -10.5472 2.00000
78 -10.5198 2.00000
79 -10.3604 2.00000
80 -10.3518 2.00000
81 -10.2588 2.00000
82 -10.2090 2.00000
83 -10.1460 2.00000
84 -10.1084 2.00000
85 -10.0912 2.00000
86 -10.0207 2.00000
87 -9.9969 2.00000
88 -9.9663 2.00000
89 -9.9091 2.00000
90 -9.8817 2.00000
91 -9.8177 2.00000
92 -9.7956 2.00000
93 -9.7592 2.00000
94 -9.7488 2.00000
95 -9.6870 2.00000
96 -9.6443 2.00000
97 -9.6215 2.00000
98 -9.5780 2.00000
99 -9.5529 2.00000
100 -9.5297 2.00000
101 -9.4933 2.00000
102 -9.4557 2.00000
103 -9.4001 2.00000
104 -9.3690 2.00000
105 -9.3235 2.00000
106 -9.3114 2.00000
107 -9.2420 2.00000
108 -9.2157 2.00000
109 -9.1990 2.00000
110 -9.1611 2.00000
111 -9.1270 2.00000
112 -9.0566 2.00000
113 -9.0321 2.00000
114 -8.9760 2.00000
115 -8.9497 2.00000
116 -8.9013 2.00000
117 -8.8399 2.00000
118 -8.8394 2.00000
119 -8.7622 2.00000
120 -8.7408 2.00000
121 -8.7024 2.00000
122 -8.6375 2.00000
123 -8.5855 2.00000
124 -8.5550 2.00000
125 -8.5244 2.00000
126 -8.5127 2.00000
127 -8.4100 2.00000
128 -8.3941 2.00000
129 -8.3724 2.00000
130 -8.3227 2.00000
131 -8.2946 2.00000
132 -8.2335 2.00000
133 -8.2036 2.00000
134 -8.1663 2.00000
135 -8.1421 2.00000
136 -8.0890 2.00000
137 -8.0293 2.00000
138 -8.0078 2.00000
139 -7.9716 2.00000
140 -7.9277 2.00000
141 -7.9172 2.00000
142 -7.8879 2.00000
143 -7.8371 2.00000
144 -7.8102 2.00000
145 -7.7668 2.00000
146 -7.6905 2.00000
147 -7.6622 2.00000
148 -7.6303 2.00000
149 -7.6130 2.00000
150 -7.5574 2.00000
151 -7.5152 2.00000
152 -7.5066 2.00000
153 -7.4735 2.00000
154 -7.4114 2.00000
155 -7.3917 2.00000
156 -7.3723 2.00000
157 -7.3511 2.00000
158 -7.3175 2.00000
159 -7.2897 2.00000
160 -7.2265 2.00000
161 -7.2170 2.00000
162 -7.1623 2.00000
163 -7.1395 2.00000
164 -7.1192 2.00000
165 -7.0780 2.00000
166 -7.0518 2.00000
167 -7.0135 2.00000
168 -6.9864 2.00000
169 -6.9112 2.00000
170 -6.9010 2.00000
171 -6.8871 2.00000
172 -6.8714 2.00000
173 -6.8653 2.00000
174 -6.8645 2.00000
175 -6.8443 2.00000
176 -6.8325 2.00000
177 -6.7768 2.00000
178 -6.7598 2.00000
179 -6.6715 2.00000
180 -6.6311 2.00000
181 -6.5878 2.00000
182 -6.5403 2.00000
183 -6.5341 2.00000
184 -6.4742 2.00000
185 -6.4631 2.00000
186 -6.4303 2.00000
187 -6.4216 2.00000
188 -6.3476 2.00000
189 -6.3330 2.00000
190 -6.3110 2.00000
191 -6.2754 2.00000
192 -6.2484 2.00000
193 -6.2118 2.00000
194 -6.2033 2.00000
195 -6.1056 2.00000
196 -6.1028 2.00000
197 -6.0497 2.00000
198 -6.0063 2.00000
199 -5.9797 2.00000
200 -5.9623 2.00000
201 -5.8970 2.00000
202 -5.8806 2.00000
203 -5.8741 2.00000
204 -5.8388 2.00000
205 -5.8167 2.00000
206 -5.8008 2.00000
207 -5.7785 2.00000
208 -5.7499 2.00000
209 -5.7116 2.00000
210 -5.6960 2.00000
211 -5.6581 2.00000
212 -5.5997 2.00000
213 -5.5311 2.00000
214 -5.4871 2.00000
215 -5.4676 2.00000
216 -5.4111 2.00000
217 -5.3200 2.00000
218 -5.3057 2.00000
219 -5.2761 2.00000
220 -5.1866 2.00000
221 -5.1505 2.00000
222 -5.1467 2.00000
223 -5.0860 2.00000
224 -5.0522 2.00000
225 -5.0505 2.00000
226 -5.0243 2.00000
227 -4.9105 2.00000
228 -4.7399 2.00000
229 -4.7025 2.00000
230 -4.6749 2.00000
231 -4.6075 2.00000
232 -4.5487 2.00000
233 -4.5028 2.00000
234 -4.4529 2.00000
235 -4.3929 2.00000
236 -4.3734 2.00000
237 -4.3522 2.00000
238 -4.3372 2.00000
239 -4.3296 2.00000
240 -4.3081 2.00000
241 -4.2800 2.00000
242 -4.2216 2.00000
243 -4.1604 2.00000
244 -4.1158 2.00000
245 -4.0788 2.00000
246 -4.0299 2.00000
247 -4.0223 2.00000
248 -3.9949 2.00000
249 -3.9609 2.00000
250 -3.8964 2.00000
251 -3.8747 2.00000
252 -3.7844 2.00000
253 -3.7470 2.00000
254 -3.7006 2.00000
255 -3.6583 2.00000
256 -3.6352 2.00000
257 -3.6277 2.00000
258 -3.5541 2.00000
259 -3.4845 2.00000
260 -3.4477 2.00000
261 -3.3590 2.00000
262 -3.2363 2.00000
263 -3.1288 2.00000
264 -3.0267 2.00000
265 -3.0164 2.00000
266 -2.9777 2.00000
267 -2.9642 2.00000
268 -2.8288 2.00000
269 -2.8225 2.00000
270 -2.8076 2.00000
271 -2.7537 2.00001
272 -2.6725 2.00008
273 -2.6342 2.00023
274 -2.6106 2.00043
275 -2.5759 2.00103
276 -2.5415 2.00230
277 -2.4937 2.00627
278 -2.4767 2.00866
279 -2.4476 2.01442
280 -2.4288 2.01946
281 -2.3795 2.03788
282 -2.3490 2.05179
283 -2.3346 2.05820
284 -2.3214 2.06350
285 -2.3131 2.06631
286 -2.2745 2.06977
287 -2.1129 1.56497
288 -2.0463 1.04247
289 -2.0211 0.83001
290 -1.9803 0.51003
291 -1.9662 0.41137
292 -1.9124 0.12199
293 -1.8556 -0.03202
294 -1.8363 -0.05505
295 -1.7523 -0.06007
296 -1.6309 -0.01348
297 -1.5379 -0.00215
298 -1.5000 -0.00088
299 -1.4618 -0.00033
300 -1.3717 -0.00002
301 -1.2475 -0.00000
302 -1.2365 -0.00000
303 -1.2078 -0.00000
304 -1.1560 -0.00000
305 -1.1153 -0.00000
306 -1.0714 -0.00000
307 -0.9755 -0.00000
308 -0.9500 -0.00000
309 -0.8462 -0.00000
310 -0.7665 -0.00000
311 -0.7591 -0.00000
312 -0.6636 -0.00000
313 -0.6022 -0.00000
314 -0.5490 -0.00000
315 -0.4495 -0.00000
316 -0.4035 -0.00000
317 -0.3496 -0.00000
318 -0.3353 -0.00000
319 -0.2870 -0.00000
320 -0.1990 -0.00000
321 -0.1228 -0.00000
322 -0.0844 -0.00000
323 -0.0650 -0.00000
324 -0.0482 -0.00000
325 0.0707 -0.00000
326 0.1030 -0.00000
327 0.1282 -0.00000
328 0.1694 -0.00000
329 0.2141 -0.00000
330 0.2312 -0.00000
331 0.2674 -0.00000
332 0.3118 -0.00000
333 0.3562 -0.00000
334 0.3810 -0.00000
335 0.4240 -0.00000
336 0.4440 -0.00000
337 0.4907 -0.00000
338 0.5006 -0.00000
339 0.6026 -0.00000
340 0.6502 -0.00000
341 0.6823 -0.00000
342 0.7590 -0.00000
343 0.7949 -0.00000
344 0.8042 -0.00000
345 0.8191 -0.00000
346 0.8435 -0.00000
347 0.8706 -0.00000
348 0.9198 -0.00000
349 0.9486 -0.00000
350 0.9617 -0.00000
351 0.9984 -0.00000
352 1.0232 -0.00000
353 1.0620 -0.00000
354 1.1040 -0.00000
355 1.1761 -0.00000
356 1.1985 -0.00000
357 1.2198 -0.00000
358 1.2599 -0.00000
359 1.3105 -0.00000
360 1.3603 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1030 2.00000
2 -24.0580 2.00000
3 -23.8806 2.00000
4 -23.7293 2.00000
5 -23.6488 2.00000
6 -23.6382 2.00000
7 -23.6012 2.00000
8 -23.5500 2.00000
9 -23.5351 2.00000
10 -23.4025 2.00000
11 -23.3024 2.00000
12 -23.2142 2.00000
13 -23.1504 2.00000
14 -22.8644 2.00000
15 -22.7904 2.00000
16 -22.7471 2.00000
17 -22.6540 2.00000
18 -22.5682 2.00000
19 -22.4819 2.00000
20 -22.4350 2.00000
21 -22.3590 2.00000
22 -22.2411 2.00000
23 -22.0965 2.00000
24 -22.0387 2.00000
25 -22.0000 2.00000
26 -21.8298 2.00000
27 -21.7152 2.00000
28 -21.5685 2.00000
29 -21.5066 2.00000
30 -21.4827 2.00000
31 -21.3156 2.00000
32 -21.2738 2.00000
33 -20.9800 2.00000
34 -20.8496 2.00000
35 -20.7828 2.00000
36 -20.7469 2.00000
37 -20.6158 2.00000
38 -17.1196 2.00000
39 -15.0109 2.00000
40 -14.4721 2.00000
41 -13.1272 2.00000
42 -12.9851 2.00000
43 -12.9043 2.00000
44 -12.8220 2.00000
45 -12.7849 2.00000
46 -12.5850 2.00000
47 -12.5658 2.00000
48 -12.4669 2.00000
49 -12.2888 2.00000
50 -12.2649 2.00000
51 -12.1584 2.00000
52 -12.1153 2.00000
53 -12.0341 2.00000
54 -11.9796 2.00000
55 -11.9400 2.00000
56 -11.8325 2.00000
57 -11.8119 2.00000
58 -11.7345 2.00000
59 -11.6720 2.00000
60 -11.6390 2.00000
61 -11.5652 2.00000
62 -11.5135 2.00000
63 -11.4399 2.00000
64 -11.3601 2.00000
65 -11.3318 2.00000
66 -11.2640 2.00000
67 -11.2172 2.00000
68 -11.1851 2.00000
69 -11.1375 2.00000
70 -11.1207 2.00000
71 -11.0315 2.00000
72 -10.9765 2.00000
73 -10.8141 2.00000
74 -10.7557 2.00000
75 -10.6916 2.00000
76 -10.6009 2.00000
77 -10.5464 2.00000
78 -10.4927 2.00000
79 -10.3832 2.00000
80 -10.2964 2.00000
81 -10.2286 2.00000
82 -10.1891 2.00000
83 -10.1493 2.00000
84 -10.1100 2.00000
85 -10.0937 2.00000
86 -10.0495 2.00000
87 -10.0139 2.00000
88 -10.0006 2.00000
89 -9.9482 2.00000
90 -9.9079 2.00000
91 -9.8841 2.00000
92 -9.8549 2.00000
93 -9.7745 2.00000
94 -9.7495 2.00000
95 -9.7259 2.00000
96 -9.6808 2.00000
97 -9.6393 2.00000
98 -9.5964 2.00000
99 -9.5689 2.00000
100 -9.5278 2.00000
101 -9.4859 2.00000
102 -9.4721 2.00000
103 -9.4226 2.00000
104 -9.3521 2.00000
105 -9.3176 2.00000
106 -9.2980 2.00000
107 -9.2567 2.00000
108 -9.2110 2.00000
109 -9.1763 2.00000
110 -9.1483 2.00000
111 -9.1136 2.00000
112 -9.0857 2.00000
113 -9.0627 2.00000
114 -9.0316 2.00000
115 -8.9523 2.00000
116 -8.8977 2.00000
117 -8.8757 2.00000
118 -8.8158 2.00000
119 -8.7601 2.00000
120 -8.7319 2.00000
121 -8.6860 2.00000
122 -8.6524 2.00000
123 -8.5954 2.00000
124 -8.5566 2.00000
125 -8.5331 2.00000
126 -8.4645 2.00000
127 -8.4445 2.00000
128 -8.3648 2.00000
129 -8.3254 2.00000
130 -8.2975 2.00000
131 -8.2367 2.00000
132 -8.1822 2.00000
133 -8.1484 2.00000
134 -8.1240 2.00000
135 -8.1060 2.00000
136 -8.0658 2.00000
137 -8.0159 2.00000
138 -7.9789 2.00000
139 -7.9373 2.00000
140 -7.8780 2.00000
141 -7.8530 2.00000
142 -7.7897 2.00000
143 -7.7726 2.00000
144 -7.7296 2.00000
145 -7.6957 2.00000
146 -7.6718 2.00000
147 -7.6636 2.00000
148 -7.5932 2.00000
149 -7.5851 2.00000
150 -7.5627 2.00000
151 -7.5282 2.00000
152 -7.4988 2.00000
153 -7.4520 2.00000
154 -7.4225 2.00000
155 -7.3917 2.00000
156 -7.3656 2.00000
157 -7.3526 2.00000
158 -7.3224 2.00000
159 -7.2952 2.00000
160 -7.2720 2.00000
161 -7.2340 2.00000
162 -7.2031 2.00000
163 -7.1624 2.00000
164 -7.1110 2.00000
165 -7.0948 2.00000
166 -7.0668 2.00000
167 -7.0530 2.00000
168 -6.9974 2.00000
169 -6.9858 2.00000
170 -6.9367 2.00000
171 -6.8901 2.00000
172 -6.8871 2.00000
173 -6.8714 2.00000
174 -6.8652 2.00000
175 -6.8510 2.00000
176 -6.8105 2.00000
177 -6.7708 2.00000
178 -6.7568 2.00000
179 -6.7015 2.00000
180 -6.6720 2.00000
181 -6.6515 2.00000
182 -6.5753 2.00000
183 -6.5578 2.00000
184 -6.5321 2.00000
185 -6.5101 2.00000
186 -6.4639 2.00000
187 -6.4346 2.00000
188 -6.3847 2.00000
189 -6.3736 2.00000
190 -6.3358 2.00000
191 -6.3062 2.00000
192 -6.2799 2.00000
193 -6.2272 2.00000
194 -6.2062 2.00000
195 -6.1709 2.00000
196 -6.1077 2.00000
197 -6.0931 2.00000
198 -6.0683 2.00000
199 -6.0408 2.00000
200 -6.0299 2.00000
201 -5.9697 2.00000
202 -5.9256 2.00000
203 -5.8670 2.00000
204 -5.8227 2.00000
205 -5.8116 2.00000
206 -5.7907 2.00000
207 -5.7474 2.00000
208 -5.7272 2.00000
209 -5.6795 2.00000
210 -5.6009 2.00000
211 -5.5804 2.00000
212 -5.5072 2.00000
213 -5.4854 2.00000
214 -5.4299 2.00000
215 -5.3790 2.00000
216 -5.3326 2.00000
217 -5.3020 2.00000
218 -5.2617 2.00000
219 -5.1946 2.00000
220 -5.1616 2.00000
221 -5.1234 2.00000
222 -5.0908 2.00000
223 -5.0772 2.00000
224 -5.0368 2.00000
225 -4.9930 2.00000
226 -4.9807 2.00000
227 -4.9434 2.00000
228 -4.9394 2.00000
229 -4.8903 2.00000
230 -4.7490 2.00000
231 -4.7031 2.00000
232 -4.6718 2.00000
233 -4.6465 2.00000
234 -4.5807 2.00000
235 -4.5604 2.00000
236 -4.5332 2.00000
237 -4.4602 2.00000
238 -4.4085 2.00000
239 -4.3518 2.00000
240 -4.3030 2.00000
241 -4.2225 2.00000
242 -4.1450 2.00000
243 -4.0970 2.00000
244 -4.0419 2.00000
245 -4.0108 2.00000
246 -3.9104 2.00000
247 -3.8953 2.00000
248 -3.8547 2.00000
249 -3.8429 2.00000
250 -3.8114 2.00000
251 -3.7703 2.00000
252 -3.7481 2.00000
253 -3.6865 2.00000
254 -3.6709 2.00000
255 -3.6022 2.00000
256 -3.5795 2.00000
257 -3.4920 2.00000
258 -3.4537 2.00000
259 -3.4225 2.00000
260 -3.3785 2.00000
261 -3.3333 2.00000
262 -3.3107 2.00000
263 -3.2391 2.00000
264 -3.1612 2.00000
265 -3.0733 2.00000
266 -2.9901 2.00000
267 -2.9180 2.00000
268 -2.8930 2.00000
269 -2.8361 2.00000
270 -2.7559 2.00001
271 -2.7380 2.00001
272 -2.7052 2.00003
273 -2.6819 2.00006
274 -2.6417 2.00018
275 -2.5803 2.00093
276 -2.5622 2.00143
277 -2.5309 2.00291
278 -2.4925 2.00642
279 -2.4802 2.00811
280 -2.4202 2.02212
281 -2.3963 2.03080
282 -2.3189 2.06438
283 -2.2456 2.05445
284 -2.2323 2.03960
285 -2.2088 1.99804
286 -2.1857 1.93484
287 -2.1510 1.79130
288 -2.0975 1.45582
289 -2.0404 0.99265
290 -2.0234 0.84984
291 -1.9884 0.56955
292 -1.9151 0.13348
293 -1.8372 -0.05420
294 -1.7309 -0.05058
295 -1.7242 -0.04748
296 -1.6663 -0.02347
297 -1.6311 -0.01352
298 -1.5447 -0.00250
299 -1.4696 -0.00040
300 -1.4570 -0.00029
301 -1.3970 -0.00005
302 -1.3123 -0.00000
303 -1.2860 -0.00000
304 -1.2183 -0.00000
305 -1.1515 -0.00000
306 -1.0903 -0.00000
307 -1.0222 -0.00000
308 -0.9209 -0.00000
309 -0.8213 -0.00000
310 -0.7220 -0.00000
311 -0.6736 -0.00000
312 -0.5990 -0.00000
313 -0.5444 -0.00000
314 -0.5053 -0.00000
315 -0.4412 -0.00000
316 -0.3795 -0.00000
317 -0.3126 -0.00000
318 -0.2428 -0.00000
319 -0.2120 -0.00000
320 -0.1584 -0.00000
321 -0.1107 -0.00000
322 -0.0683 -0.00000
323 -0.0249 -0.00000
324 0.0092 -0.00000
325 0.0655 -0.00000
326 0.0967 -0.00000
327 0.1301 -0.00000
328 0.1601 -0.00000
329 0.1990 -0.00000
330 0.2338 -0.00000
331 0.2617 -0.00000
332 0.3335 -0.00000
333 0.3413 -0.00000
334 0.4081 -0.00000
335 0.4282 -0.00000
336 0.4707 -0.00000
337 0.5076 -0.00000
338 0.5563 -0.00000
339 0.6386 -0.00000
340 0.6697 -0.00000
341 0.6997 -0.00000
342 0.7338 -0.00000
343 0.7667 -0.00000
344 0.7887 -0.00000
345 0.8317 -0.00000
346 0.8544 -0.00000
347 0.9171 -0.00000
348 0.9448 -0.00000
349 0.9673 -0.00000
350 1.0041 -0.00000
351 1.0543 -0.00000
352 1.0799 -0.00000
353 1.1119 -0.00000
354 1.1233 -0.00000
355 1.1838 -0.00000
356 1.2002 -0.00000
357 1.2272 -0.00000
358 1.2558 -0.00000
359 1.2858 -0.00000
360 1.3056 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1034 2.00000
2 -24.0593 2.00000
3 -23.8836 2.00000
4 -23.7253 2.00000
5 -23.6345 2.00000
6 -23.6316 2.00000
7 -23.5999 2.00000
8 -23.5610 2.00000
9 -23.5384 2.00000
10 -23.4062 2.00000
11 -23.3165 2.00000
12 -23.2105 2.00000
13 -23.1482 2.00000
14 -22.8556 2.00000
15 -22.7913 2.00000
16 -22.7508 2.00000
17 -22.6466 2.00000
18 -22.5801 2.00000
19 -22.4757 2.00000
20 -22.4370 2.00000
21 -22.3593 2.00000
22 -22.2411 2.00000
23 -22.0945 2.00000
24 -22.0391 2.00000
25 -21.9996 2.00000
26 -21.8296 2.00000
27 -21.7153 2.00000
28 -21.5684 2.00000
29 -21.5075 2.00000
30 -21.4825 2.00000
31 -21.3144 2.00000
32 -21.2757 2.00000
33 -20.9800 2.00000
34 -20.8499 2.00000
35 -20.7833 2.00000
36 -20.7464 2.00000
37 -20.6157 2.00000
38 -17.1196 2.00000
39 -15.0109 2.00000
40 -14.4721 2.00000
41 -13.1855 2.00000
42 -13.0923 2.00000
43 -12.8544 2.00000
44 -12.7006 2.00000
45 -12.5588 2.00000
46 -12.5119 2.00000
47 -12.4940 2.00000
48 -12.4247 2.00000
49 -12.3775 2.00000
50 -12.3568 2.00000
51 -12.2932 2.00000
52 -12.2307 2.00000
53 -12.2124 2.00000
54 -12.0209 2.00000
55 -11.8652 2.00000
56 -11.8162 2.00000
57 -11.7921 2.00000
58 -11.7594 2.00000
59 -11.6800 2.00000
60 -11.6488 2.00000
61 -11.5804 2.00000
62 -11.4963 2.00000
63 -11.4621 2.00000
64 -11.3715 2.00000
65 -11.3123 2.00000
66 -11.2268 2.00000
67 -11.1942 2.00000
68 -11.1642 2.00000
69 -11.0870 2.00000
70 -11.0399 2.00000
71 -10.9914 2.00000
72 -10.9281 2.00000
73 -10.8488 2.00000
74 -10.7826 2.00000
75 -10.7061 2.00000
76 -10.6331 2.00000
77 -10.5469 2.00000
78 -10.4869 2.00000
79 -10.4249 2.00000
80 -10.3343 2.00000
81 -10.2935 2.00000
82 -10.2310 2.00000
83 -10.1490 2.00000
84 -10.1259 2.00000
85 -10.0676 2.00000
86 -10.0471 2.00000
87 -10.0060 2.00000
88 -9.9881 2.00000
89 -9.9082 2.00000
90 -9.8884 2.00000
91 -9.8456 2.00000
92 -9.8236 2.00000
93 -9.7665 2.00000
94 -9.7363 2.00000
95 -9.7011 2.00000
96 -9.6462 2.00000
97 -9.6252 2.00000
98 -9.5875 2.00000
99 -9.5351 2.00000
100 -9.5005 2.00000
101 -9.4586 2.00000
102 -9.4303 2.00000
103 -9.3986 2.00000
104 -9.3648 2.00000
105 -9.3336 2.00000
106 -9.3125 2.00000
107 -9.2457 2.00000
108 -9.2156 2.00000
109 -9.1631 2.00000
110 -9.1486 2.00000
111 -9.1139 2.00000
112 -9.0553 2.00000
113 -9.0252 2.00000
114 -8.9938 2.00000
115 -8.9557 2.00000
116 -8.8887 2.00000
117 -8.8620 2.00000
118 -8.8359 2.00000
119 -8.7601 2.00000
120 -8.7206 2.00000
121 -8.6869 2.00000
122 -8.6365 2.00000
123 -8.6120 2.00000
124 -8.5539 2.00000
125 -8.5306 2.00000
126 -8.5164 2.00000
127 -8.4445 2.00000
128 -8.3871 2.00000
129 -8.3756 2.00000
130 -8.3440 2.00000
131 -8.2855 2.00000
132 -8.2408 2.00000
133 -8.1880 2.00000
134 -8.1724 2.00000
135 -8.1528 2.00000
136 -8.0964 2.00000
137 -8.0491 2.00000
138 -7.9747 2.00000
139 -7.9518 2.00000
140 -7.9220 2.00000
141 -7.9031 2.00000
142 -7.8668 2.00000
143 -7.8340 2.00000
144 -7.7939 2.00000
145 -7.7565 2.00000
146 -7.7417 2.00000
147 -7.6788 2.00000
148 -7.6339 2.00000
149 -7.6071 2.00000
150 -7.5554 2.00000
151 -7.5412 2.00000
152 -7.4980 2.00000
153 -7.4783 2.00000
154 -7.4291 2.00000
155 -7.4018 2.00000
156 -7.3694 2.00000
157 -7.3407 2.00000
158 -7.2972 2.00000
159 -7.2618 2.00000
160 -7.2327 2.00000
161 -7.1970 2.00000
162 -7.1602 2.00000
163 -7.1395 2.00000
164 -7.1060 2.00000
165 -7.0876 2.00000
166 -7.0679 2.00000
167 -7.0043 2.00000
168 -6.9713 2.00000
169 -6.9127 2.00000
170 -6.9085 2.00000
171 -6.8871 2.00000
172 -6.8714 2.00000
173 -6.8653 2.00000
174 -6.8622 2.00000
175 -6.8198 2.00000
176 -6.8097 2.00000
177 -6.7818 2.00000
178 -6.7579 2.00000
179 -6.6837 2.00000
180 -6.6612 2.00000
181 -6.6019 2.00000
182 -6.5597 2.00000
183 -6.5421 2.00000
184 -6.5073 2.00000
185 -6.4681 2.00000
186 -6.4494 2.00000
187 -6.4200 2.00000
188 -6.3491 2.00000
189 -6.3448 2.00000
190 -6.3254 2.00000
191 -6.2768 2.00000
192 -6.2586 2.00000
193 -6.1958 2.00000
194 -6.1558 2.00000
195 -6.0992 2.00000
196 -6.0878 2.00000
197 -6.0564 2.00000
198 -6.0247 2.00000
199 -5.9872 2.00000
200 -5.9654 2.00000
201 -5.9334 2.00000
202 -5.9157 2.00000
203 -5.8667 2.00000
204 -5.8413 2.00000
205 -5.8290 2.00000
206 -5.8031 2.00000
207 -5.7827 2.00000
208 -5.7492 2.00000
209 -5.7185 2.00000
210 -5.6855 2.00000
211 -5.6199 2.00000
212 -5.5853 2.00000
213 -5.5423 2.00000
214 -5.5016 2.00000
215 -5.4644 2.00000
216 -5.4529 2.00000
217 -5.3331 2.00000
218 -5.3124 2.00000
219 -5.2226 2.00000
220 -5.1651 2.00000
221 -5.1212 2.00000
222 -5.0726 2.00000
223 -5.0654 2.00000
224 -5.0359 2.00000
225 -4.9936 2.00000
226 -4.9529 2.00000
227 -4.8015 2.00000
228 -4.6729 2.00000
229 -4.6663 2.00000
230 -4.6525 2.00000
231 -4.6272 2.00000
232 -4.5729 2.00000
233 -4.5118 2.00000
234 -4.4899 2.00000
235 -4.4586 2.00000
236 -4.4403 2.00000
237 -4.4226 2.00000
238 -4.3632 2.00000
239 -4.3306 2.00000
240 -4.2876 2.00000
241 -4.2769 2.00000
242 -4.2265 2.00000
243 -4.2085 2.00000
244 -4.1710 2.00000
245 -4.1455 2.00000
246 -4.1005 2.00000
247 -4.0319 2.00000
248 -4.0091 2.00000
249 -3.9634 2.00000
250 -3.9483 2.00000
251 -3.9001 2.00000
252 -3.8519 2.00000
253 -3.7522 2.00000
254 -3.7081 2.00000
255 -3.6500 2.00000
256 -3.5911 2.00000
257 -3.5311 2.00000
258 -3.4772 2.00000
259 -3.4178 2.00000
260 -3.4127 2.00000
261 -3.3500 2.00000
262 -3.2525 2.00000
263 -3.1516 2.00000
264 -3.1236 2.00000
265 -2.9868 2.00000
266 -2.9722 2.00000
267 -2.9339 2.00000
268 -2.8388 2.00000
269 -2.7961 2.00000
270 -2.7661 2.00000
271 -2.6930 2.00004
272 -2.6868 2.00005
273 -2.6333 2.00023
274 -2.6080 2.00046
275 -2.5664 2.00130
276 -2.5457 2.00210
277 -2.5119 2.00435
278 -2.4913 2.00657
279 -2.4419 2.01582
280 -2.4254 2.02047
281 -2.4096 2.02578
282 -2.3776 2.03872
283 -2.3458 2.05326
284 -2.3060 2.06830
285 -2.2896 2.07083
286 -2.2626 2.06591
287 -2.2511 2.05905
288 -2.1789 1.91120
289 -2.0915 1.41049
290 -2.0625 1.17822
291 -1.9581 0.35938
292 -1.7758 -0.06811
293 -1.7599 -0.06304
294 -1.6998 -0.03645
295 -1.6162 -0.01044
296 -1.5608 -0.00355
297 -1.5372 -0.00211
298 -1.4977 -0.00083
299 -1.4632 -0.00034
300 -1.4030 -0.00006
301 -1.3264 -0.00001
302 -1.2649 -0.00000
303 -1.1683 -0.00000
304 -1.1368 -0.00000
305 -1.0761 -0.00000
306 -1.0175 -0.00000
307 -0.9666 -0.00000
308 -0.9139 -0.00000
309 -0.8682 -0.00000
310 -0.8100 -0.00000
311 -0.7541 -0.00000
312 -0.7122 -0.00000
313 -0.6559 -0.00000
314 -0.5671 -0.00000
315 -0.4662 -0.00000
316 -0.3985 -0.00000
317 -0.3768 -0.00000
318 -0.3258 -0.00000
319 -0.2774 -0.00000
320 -0.2244 -0.00000
321 -0.1663 -0.00000
322 -0.1087 -0.00000
323 -0.0874 -0.00000
324 -0.0394 -0.00000
325 0.0865 -0.00000
326 0.1114 -0.00000
327 0.1820 -0.00000
328 0.2115 -0.00000
329 0.2352 -0.00000
330 0.2512 -0.00000
331 0.2861 -0.00000
332 0.3283 -0.00000
333 0.3561 -0.00000
334 0.3777 -0.00000
335 0.4127 -0.00000
336 0.4371 -0.00000
337 0.4861 -0.00000
338 0.5208 -0.00000
339 0.5496 -0.00000
340 0.6077 -0.00000
341 0.6734 -0.00000
342 0.6830 -0.00000
343 0.7165 -0.00000
344 0.7530 -0.00000
345 0.7909 -0.00000
346 0.8469 -0.00000
347 0.8703 -0.00000
348 0.9277 -0.00000
349 0.9588 -0.00000
350 0.9986 -0.00000
351 1.0142 -0.00000
352 1.0445 -0.00000
353 1.0905 -0.00000
354 1.1347 -0.00000
355 1.1629 -0.00000
356 1.2261 -0.00000
357 1.2453 -0.00000
358 1.2622 -0.00000
359 1.2863 -0.00000
360 1.3248 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1029 2.00000
2 -24.0580 2.00000
3 -23.8806 2.00000
4 -23.7294 2.00000
5 -23.6540 2.00000
6 -23.6349 2.00000
7 -23.5935 2.00000
8 -23.5606 2.00000
9 -23.5287 2.00000
10 -23.4034 2.00000
11 -23.3034 2.00000
12 -23.2146 2.00000
13 -23.1498 2.00000
14 -22.8603 2.00000
15 -22.7892 2.00000
16 -22.7538 2.00000
17 -22.6528 2.00000
18 -22.5666 2.00000
19 -22.4828 2.00000
20 -22.4349 2.00000
21 -22.3588 2.00000
22 -22.2411 2.00000
23 -22.0965 2.00000
24 -22.0387 2.00000
25 -21.9999 2.00000
26 -21.8299 2.00000
27 -21.7153 2.00000
28 -21.5684 2.00000
29 -21.5065 2.00000
30 -21.4827 2.00000
31 -21.3156 2.00000
32 -21.2738 2.00000
33 -20.9800 2.00000
34 -20.8495 2.00000
35 -20.7828 2.00000
36 -20.7469 2.00000
37 -20.6157 2.00000
38 -17.1196 2.00000
39 -15.0109 2.00000
40 -14.4721 2.00000
41 -13.1003 2.00000
42 -13.0459 2.00000
43 -12.9111 2.00000
44 -12.7537 2.00000
45 -12.7189 2.00000
46 -12.6837 2.00000
47 -12.6031 2.00000
48 -12.4451 2.00000
49 -12.2800 2.00000
50 -12.2487 2.00000
51 -12.1326 2.00000
52 -12.1167 2.00000
53 -12.0632 2.00000
54 -11.9761 2.00000
55 -11.9195 2.00000
56 -11.8469 2.00000
57 -11.8102 2.00000
58 -11.7325 2.00000
59 -11.6802 2.00000
60 -11.5993 2.00000
61 -11.5620 2.00000
62 -11.5230 2.00000
63 -11.4829 2.00000
64 -11.4108 2.00000
65 -11.3858 2.00000
66 -11.2577 2.00000
67 -11.2220 2.00000
68 -11.1826 2.00000
69 -11.1316 2.00000
70 -11.0514 2.00000
71 -10.9672 2.00000
72 -10.9141 2.00000
73 -10.8231 2.00000
74 -10.7646 2.00000
75 -10.7304 2.00000
76 -10.6306 2.00000
77 -10.5418 2.00000
78 -10.4669 2.00000
79 -10.3859 2.00000
80 -10.2835 2.00000
81 -10.2606 2.00000
82 -10.2020 2.00000
83 -10.1680 2.00000
84 -10.1114 2.00000
85 -10.0969 2.00000
86 -10.0539 2.00000
87 -10.0333 2.00000
88 -9.9938 2.00000
89 -9.9603 2.00000
90 -9.9316 2.00000
91 -9.8847 2.00000
92 -9.8326 2.00000
93 -9.8014 2.00000
94 -9.7432 2.00000
95 -9.6934 2.00000
96 -9.6709 2.00000
97 -9.6449 2.00000
98 -9.5910 2.00000
99 -9.5448 2.00000
100 -9.5120 2.00000
101 -9.4906 2.00000
102 -9.4785 2.00000
103 -9.4356 2.00000
104 -9.3680 2.00000
105 -9.3117 2.00000
106 -9.2847 2.00000
107 -9.2581 2.00000
108 -9.2096 2.00000
109 -9.1675 2.00000
110 -9.1339 2.00000
111 -9.0950 2.00000
112 -9.0810 2.00000
113 -9.0563 2.00000
114 -9.0388 2.00000
115 -8.9561 2.00000
116 -8.9255 2.00000
117 -8.8967 2.00000
118 -8.8055 2.00000
119 -8.7619 2.00000
120 -8.7347 2.00000
121 -8.6734 2.00000
122 -8.6405 2.00000
123 -8.6150 2.00000
124 -8.5400 2.00000
125 -8.4959 2.00000
126 -8.4653 2.00000
127 -8.4469 2.00000
128 -8.3646 2.00000
129 -8.3360 2.00000
130 -8.3188 2.00000
131 -8.2602 2.00000
132 -8.2231 2.00000
133 -8.1565 2.00000
134 -8.1305 2.00000
135 -8.0871 2.00000
136 -8.0358 2.00000
137 -7.9910 2.00000
138 -7.9676 2.00000
139 -7.9063 2.00000
140 -7.8786 2.00000
141 -7.8666 2.00000
142 -7.8305 2.00000
143 -7.8023 2.00000
144 -7.7460 2.00000
145 -7.6736 2.00000
146 -7.6584 2.00000
147 -7.6259 2.00000
148 -7.5998 2.00000
149 -7.5723 2.00000
150 -7.5583 2.00000
151 -7.5178 2.00000
152 -7.4869 2.00000
153 -7.4609 2.00000
154 -7.4493 2.00000
155 -7.3837 2.00000
156 -7.3779 2.00000
157 -7.3555 2.00000
158 -7.3197 2.00000
159 -7.2904 2.00000
160 -7.2688 2.00000
161 -7.2374 2.00000
162 -7.2100 2.00000
163 -7.1689 2.00000
164 -7.1230 2.00000
165 -7.0931 2.00000
166 -7.0825 2.00000
167 -7.0369 2.00000
168 -6.9876 2.00000
169 -6.9498 2.00000
170 -6.9200 2.00000
171 -6.9075 2.00000
172 -6.8871 2.00000
173 -6.8713 2.00000
174 -6.8652 2.00000
175 -6.8392 2.00000
176 -6.8298 2.00000
177 -6.7786 2.00000
178 -6.7231 2.00000
179 -6.7150 2.00000
180 -6.6549 2.00000
181 -6.6488 2.00000
182 -6.6290 2.00000
183 -6.5893 2.00000
184 -6.5613 2.00000
185 -6.5262 2.00000
186 -6.4717 2.00000
187 -6.4523 2.00000
188 -6.3970 2.00000
189 -6.3628 2.00000
190 -6.3288 2.00000
191 -6.2977 2.00000
192 -6.2623 2.00000
193 -6.2300 2.00000
194 -6.1906 2.00000
195 -6.1793 2.00000
196 -6.1029 2.00000
197 -6.0950 2.00000
198 -6.0459 2.00000
199 -6.0313 2.00000
200 -6.0086 2.00000
201 -5.9842 2.00000
202 -5.9295 2.00000
203 -5.8548 2.00000
204 -5.8239 2.00000
205 -5.8083 2.00000
206 -5.7889 2.00000
207 -5.7531 2.00000
208 -5.7438 2.00000
209 -5.6932 2.00000
210 -5.6707 2.00000
211 -5.5813 2.00000
212 -5.5552 2.00000
213 -5.4759 2.00000
214 -5.4366 2.00000
215 -5.3496 2.00000
216 -5.3282 2.00000
217 -5.2856 2.00000
218 -5.2086 2.00000
219 -5.1859 2.00000
220 -5.1371 2.00000
221 -5.1213 2.00000
222 -5.0921 2.00000
223 -5.0677 2.00000
224 -5.0457 2.00000
225 -5.0388 2.00000
226 -4.9585 2.00000
227 -4.9187 2.00000
228 -4.8603 2.00000
229 -4.7940 2.00000
230 -4.7151 2.00000
231 -4.6907 2.00000
232 -4.6747 2.00000
233 -4.6299 2.00000
234 -4.5744 2.00000
235 -4.5025 2.00000
236 -4.4818 2.00000
237 -4.4557 2.00000
238 -4.3901 2.00000
239 -4.3631 2.00000
240 -4.3092 2.00000
241 -4.2498 2.00000
242 -4.2180 2.00000
243 -4.1418 2.00000
244 -4.1076 2.00000
245 -4.0689 2.00000
246 -4.0023 2.00000
247 -3.9922 2.00000
248 -3.9556 2.00000
249 -3.9018 2.00000
250 -3.8434 2.00000
251 -3.8042 2.00000
252 -3.7496 2.00000
253 -3.6945 2.00000
254 -3.6204 2.00000
255 -3.6077 2.00000
256 -3.5081 2.00000
257 -3.4515 2.00000
258 -3.4267 2.00000
259 -3.3859 2.00000
260 -3.3585 2.00000
261 -3.3047 2.00000
262 -3.2651 2.00000
263 -3.2068 2.00000
264 -3.1632 2.00000
265 -3.0429 2.00000
266 -2.9878 2.00000
267 -2.9442 2.00000
268 -2.9058 2.00000
269 -2.8585 2.00000
270 -2.7967 2.00000
271 -2.7356 2.00001
272 -2.6755 2.00007
273 -2.6491 2.00015
274 -2.6278 2.00027
275 -2.5798 2.00094
276 -2.5536 2.00175
277 -2.5234 2.00342
278 -2.4980 2.00576
279 -2.4555 2.01261
280 -2.4216 2.02169
281 -2.4013 2.02883
282 -2.3392 2.05622
283 -2.3147 2.06579
284 -2.2557 2.06216
285 -2.2350 2.04310
286 -2.1744 1.89452
287 -2.1331 1.69380
288 -2.1113 1.55445
289 -2.0422 1.00780
290 -2.0159 0.78750
291 -1.9811 0.51539
292 -1.9451 0.28150
293 -1.9086 0.10706
294 -1.7383 -0.05395
295 -1.6965 -0.03504
296 -1.6574 -0.02058
297 -1.5388 -0.00219
298 -1.5074 -0.00105
299 -1.4309 -0.00014
300 -1.3936 -0.00005
301 -1.3251 -0.00001
302 -1.2852 -0.00000
303 -1.2343 -0.00000
304 -1.1826 -0.00000
305 -1.1562 -0.00000
306 -1.0830 -0.00000
307 -1.0393 -0.00000
308 -0.9346 -0.00000
309 -0.8588 -0.00000
310 -0.7891 -0.00000
311 -0.7332 -0.00000
312 -0.6830 -0.00000
313 -0.5785 -0.00000
314 -0.5088 -0.00000
315 -0.4548 -0.00000
316 -0.3433 -0.00000
317 -0.2912 -0.00000
318 -0.2397 -0.00000
319 -0.2122 -0.00000
320 -0.1684 -0.00000
321 -0.0842 -0.00000
322 -0.0544 -0.00000
323 -0.0244 -0.00000
324 0.0182 -0.00000
325 0.0800 -0.00000
326 0.1031 -0.00000
327 0.1499 -0.00000
328 0.2010 -0.00000
329 0.2091 -0.00000
330 0.2574 -0.00000
331 0.3029 -0.00000
332 0.3394 -0.00000
333 0.3964 -0.00000
334 0.4120 -0.00000
335 0.4846 -0.00000
336 0.5136 -0.00000
337 0.5378 -0.00000
338 0.5788 -0.00000
339 0.6099 -0.00000
340 0.6390 -0.00000
341 0.6547 -0.00000
342 0.6835 -0.00000
343 0.7080 -0.00000
344 0.7343 -0.00000
345 0.7569 -0.00000
346 0.8091 -0.00000
347 0.8535 -0.00000
348 0.8945 -0.00000
349 0.9106 -0.00000
350 0.9655 -0.00000
351 1.0032 -0.00000
352 1.0120 -0.00000
353 1.0653 -0.00000
354 1.0790 -0.00000
355 1.1461 -0.00000
356 1.1565 -0.00000
357 1.1704 -0.00000
358 1.2218 -0.00000
359 1.2526 -0.00000
360 1.3007 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1029 2.00000
2 -24.0580 2.00000
3 -23.8806 2.00000
4 -23.7299 2.00000
5 -23.6516 2.00000
6 -23.6339 2.00000
7 -23.6000 2.00000
8 -23.5545 2.00000
9 -23.5331 2.00000
10 -23.3979 2.00000
11 -23.3088 2.00000
12 -23.2137 2.00000
13 -23.1491 2.00000
14 -22.8599 2.00000
15 -22.7887 2.00000
16 -22.7555 2.00000
17 -22.6518 2.00000
18 -22.5670 2.00000
19 -22.4827 2.00000
20 -22.4350 2.00000
21 -22.3588 2.00000
22 -22.2411 2.00000
23 -22.0966 2.00000
24 -22.0387 2.00000
25 -21.9999 2.00000
26 -21.8299 2.00000
27 -21.7152 2.00000
28 -21.5684 2.00000
29 -21.5065 2.00000
30 -21.4827 2.00000
31 -21.3157 2.00000
32 -21.2738 2.00000
33 -20.9800 2.00000
34 -20.8496 2.00000
35 -20.7828 2.00000
36 -20.7469 2.00000
37 -20.6158 2.00000
38 -17.1196 2.00000
39 -15.0109 2.00000
40 -14.4721 2.00000
41 -13.1241 2.00000
42 -12.9820 2.00000
43 -12.9169 2.00000
44 -12.8194 2.00000
45 -12.7843 2.00000
46 -12.6293 2.00000
47 -12.5222 2.00000
48 -12.4112 2.00000
49 -12.3504 2.00000
50 -12.2646 2.00000
51 -12.1471 2.00000
52 -12.1143 2.00000
53 -12.0644 2.00000
54 -11.9455 2.00000
55 -11.8960 2.00000
56 -11.8500 2.00000
57 -11.8097 2.00000
58 -11.7657 2.00000
59 -11.6967 2.00000
60 -11.6215 2.00000
61 -11.5621 2.00000
62 -11.5014 2.00000
63 -11.4613 2.00000
64 -11.3873 2.00000
65 -11.3421 2.00000
66 -11.2520 2.00000
67 -11.2342 2.00000
68 -11.1990 2.00000
69 -11.1675 2.00000
70 -11.1020 2.00000
71 -11.0316 2.00000
72 -10.8432 2.00000
73 -10.8232 2.00000
74 -10.7117 2.00000
75 -10.6528 2.00000
76 -10.5912 2.00000
77 -10.5465 2.00000
78 -10.5246 2.00000
79 -10.4312 2.00000
80 -10.3202 2.00000
81 -10.2666 2.00000
82 -10.2175 2.00000
83 -10.1699 2.00000
84 -10.1332 2.00000
85 -10.0946 2.00000
86 -10.0685 2.00000
87 -10.0424 2.00000
88 -10.0007 2.00000
89 -9.9515 2.00000
90 -9.8799 2.00000
91 -9.8698 2.00000
92 -9.8460 2.00000
93 -9.7871 2.00000
94 -9.7331 2.00000
95 -9.6931 2.00000
96 -9.6697 2.00000
97 -9.6289 2.00000
98 -9.5942 2.00000
99 -9.5595 2.00000
100 -9.4997 2.00000
101 -9.4777 2.00000
102 -9.4725 2.00000
103 -9.4347 2.00000
104 -9.3902 2.00000
105 -9.2964 2.00000
106 -9.2816 2.00000
107 -9.2507 2.00000
108 -9.2232 2.00000
109 -9.1745 2.00000
110 -9.1452 2.00000
111 -9.1099 2.00000
112 -9.0782 2.00000
113 -9.0557 2.00000
114 -8.9958 2.00000
115 -8.9592 2.00000
116 -8.9285 2.00000
117 -8.8753 2.00000
118 -8.8301 2.00000
119 -8.7939 2.00000
120 -8.7283 2.00000
121 -8.6804 2.00000
122 -8.6507 2.00000
123 -8.6124 2.00000
124 -8.5605 2.00000
125 -8.5150 2.00000
126 -8.4619 2.00000
127 -8.4085 2.00000
128 -8.3575 2.00000
129 -8.3324 2.00000
130 -8.2853 2.00000
131 -8.2565 2.00000
132 -8.2102 2.00000
133 -8.1799 2.00000
134 -8.1292 2.00000
135 -8.0961 2.00000
136 -8.0804 2.00000
137 -8.0033 2.00000
138 -7.9532 2.00000
139 -7.9237 2.00000
140 -7.8714 2.00000
141 -7.8587 2.00000
142 -7.8093 2.00000
143 -7.7691 2.00000
144 -7.7311 2.00000
145 -7.7012 2.00000
146 -7.6678 2.00000
147 -7.6366 2.00000
148 -7.6009 2.00000
149 -7.5876 2.00000
150 -7.5532 2.00000
151 -7.5377 2.00000
152 -7.4963 2.00000
153 -7.4397 2.00000
154 -7.4271 2.00000
155 -7.3836 2.00000
156 -7.3669 2.00000
157 -7.3396 2.00000
158 -7.3089 2.00000
159 -7.2927 2.00000
160 -7.2667 2.00000
161 -7.2390 2.00000
162 -7.2136 2.00000
163 -7.1754 2.00000
164 -7.1322 2.00000
165 -7.0833 2.00000
166 -7.0592 2.00000
167 -7.0373 2.00000
168 -7.0211 2.00000
169 -6.9907 2.00000
170 -6.9217 2.00000
171 -6.8884 2.00000
172 -6.8871 2.00000
173 -6.8714 2.00000
174 -6.8652 2.00000
175 -6.8486 2.00000
176 -6.8218 2.00000
177 -6.7650 2.00000
178 -6.7451 2.00000
179 -6.7073 2.00000
180 -6.6892 2.00000
181 -6.6331 2.00000
182 -6.5944 2.00000
183 -6.5654 2.00000
184 -6.5444 2.00000
185 -6.5308 2.00000
186 -6.4849 2.00000
187 -6.4623 2.00000
188 -6.4006 2.00000
189 -6.3594 2.00000
190 -6.3425 2.00000
191 -6.3051 2.00000
192 -6.2846 2.00000
193 -6.2264 2.00000
194 -6.1938 2.00000
195 -6.1692 2.00000
196 -6.1026 2.00000
197 -6.0756 2.00000
198 -6.0607 2.00000
199 -6.0349 2.00000
200 -6.0192 2.00000
201 -5.9502 2.00000
202 -5.9034 2.00000
203 -5.8711 2.00000
204 -5.8429 2.00000
205 -5.8133 2.00000
206 -5.7921 2.00000
207 -5.7455 2.00000
208 -5.7298 2.00000
209 -5.6920 2.00000
210 -5.6769 2.00000
211 -5.6093 2.00000
212 -5.5549 2.00000
213 -5.4821 2.00000
214 -5.4496 2.00000
215 -5.3472 2.00000
216 -5.3233 2.00000
217 -5.2611 2.00000
218 -5.2244 2.00000
219 -5.1722 2.00000
220 -5.1442 2.00000
221 -5.1045 2.00000
222 -5.0832 2.00000
223 -5.0507 2.00000
224 -5.0360 2.00000
225 -4.9941 2.00000
226 -4.9733 2.00000
227 -4.9488 2.00000
228 -4.8345 2.00000
229 -4.7663 2.00000
230 -4.7381 2.00000
231 -4.7069 2.00000
232 -4.6496 2.00000
233 -4.6113 2.00000
234 -4.5638 2.00000
235 -4.5478 2.00000
236 -4.5101 2.00000
237 -4.4547 2.00000
238 -4.4293 2.00000
239 -4.3765 2.00000
240 -4.3480 2.00000
241 -4.2860 2.00000
242 -4.2317 2.00000
243 -4.2114 2.00000
244 -4.0932 2.00000
245 -4.0487 2.00000
246 -3.9938 2.00000
247 -3.9612 2.00000
248 -3.8990 2.00000
249 -3.8592 2.00000
250 -3.8392 2.00000
251 -3.7649 2.00000
252 -3.7118 2.00000
253 -3.6948 2.00000
254 -3.6626 2.00000
255 -3.5703 2.00000
256 -3.5083 2.00000
257 -3.4557 2.00000
258 -3.4447 2.00000
259 -3.3934 2.00000
260 -3.3597 2.00000
261 -3.3341 2.00000
262 -3.3004 2.00000
263 -3.1880 2.00000
264 -3.0951 2.00000
265 -3.0831 2.00000
266 -2.9870 2.00000
267 -2.9649 2.00000
268 -2.9251 2.00000
269 -2.8352 2.00000
270 -2.7754 2.00000
271 -2.7359 2.00001
272 -2.6918 2.00004
273 -2.6578 2.00012
274 -2.6219 2.00032
275 -2.5844 2.00084
276 -2.5700 2.00119
277 -2.5359 2.00261
278 -2.5023 2.00529
279 -2.4747 2.00898
280 -2.4298 2.01915
281 -2.3639 2.04493
282 -2.3236 2.06269
283 -2.2865 2.07092
284 -2.2494 2.05774
285 -2.2273 2.03262
286 -2.2089 1.99829
287 -2.1806 1.91748
288 -2.0728 1.26334
289 -2.0660 1.20743
290 -2.0230 0.84588
291 -1.9715 0.44789
292 -1.8560 -0.03144
293 -1.8122 -0.06876
294 -1.7931 -0.07084
295 -1.7345 -0.05226
296 -1.6464 -0.01735
297 -1.5974 -0.00739
298 -1.5131 -0.00121
299 -1.4894 -0.00067
300 -1.4340 -0.00015
301 -1.3988 -0.00005
302 -1.2757 -0.00000
303 -1.2441 -0.00000
304 -1.1768 -0.00000
305 -1.0932 -0.00000
306 -1.0439 -0.00000
307 -1.0256 -0.00000
308 -0.9092 -0.00000
309 -0.8492 -0.00000
310 -0.7967 -0.00000
311 -0.6922 -0.00000
312 -0.6453 -0.00000
313 -0.5798 -0.00000
314 -0.5324 -0.00000
315 -0.4199 -0.00000
316 -0.3491 -0.00000
317 -0.3202 -0.00000
318 -0.2408 -0.00000
319 -0.2072 -0.00000
320 -0.1739 -0.00000
321 -0.1100 -0.00000
322 -0.0667 -0.00000
323 -0.0251 -0.00000
324 0.0385 -0.00000
325 0.0948 -0.00000
326 0.1266 -0.00000
327 0.1702 -0.00000
328 0.1888 -0.00000
329 0.2199 -0.00000
330 0.2405 -0.00000
331 0.2779 -0.00000
332 0.3192 -0.00000
333 0.3823 -0.00000
334 0.4003 -0.00000
335 0.4233 -0.00000
336 0.4707 -0.00000
337 0.4922 -0.00000
338 0.5724 -0.00000
339 0.6116 -0.00000
340 0.6606 -0.00000
341 0.6839 -0.00000
342 0.7005 -0.00000
343 0.7392 -0.00000
344 0.7736 -0.00000
345 0.8007 -0.00000
346 0.8401 -0.00000
347 0.8604 -0.00000
348 0.8899 -0.00000
349 0.9466 -0.00000
350 0.9673 -0.00000
351 0.9819 -0.00000
352 1.0028 -0.00000
353 1.0577 -0.00000
354 1.0816 -0.00000
355 1.1104 -0.00000
356 1.1477 -0.00000
357 1.1827 -0.00000
358 1.2294 -0.00000
359 1.2587 -0.00000
360 1.2921 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.498 27.210 0.002 0.022 0.002 0.004 0.042 0.004
27.210 37.977 0.003 0.031 0.003 0.005 0.059 0.006
0.002 0.003 4.330 0.000 -0.002 8.077 0.001 -0.003
0.022 0.031 0.000 4.329 0.000 0.001 8.076 0.000
0.002 0.003 -0.002 0.000 4.326 -0.003 0.000 8.070
0.004 0.005 8.077 0.001 -0.003 15.078 0.002 -0.006
0.042 0.059 0.001 8.076 0.000 0.002 15.075 0.000
0.004 0.006 -0.003 0.000 8.070 -0.006 0.000 15.064
total augmentation occupancy for first ion, spin component: 1
6.684 -3.068 -0.904 1.677 -0.029 0.338 -0.641 0.011
-3.068 1.735 0.632 -1.357 0.032 -0.204 0.456 -0.008
-0.904 0.632 2.731 -0.372 -0.362 -0.755 0.115 0.216
1.677 -1.357 -0.372 3.768 -0.271 0.108 -1.093 0.121
-0.029 0.032 -0.362 -0.271 3.261 0.218 0.124 -0.806
0.338 -0.204 -0.755 0.108 0.218 0.231 -0.036 -0.088
-0.641 0.456 0.115 -1.093 0.124 -0.036 0.338 -0.045
0.011 -0.008 0.216 0.121 -0.806 -0.088 -0.045 0.226
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 184010.98627182706.46938************ -58.77444 11.73754 2.82710
Hartree188290.41496187276.64262************ -112.71645 0.19544 79.30152
E(xc) -2232.14581 -2228.77585 -2229.00794 -1.38476 0.00630 0.04243
Local ************************370227.50309 118.70847 -8.37453 -97.13284
n-local 2007.76446 1889.44748 1934.25652 39.78108 -1.09503 -4.17514
augment -164.05109 -151.98617 -169.22282 -4.95729 0.06884 1.12761
Kinetic 7494.78409 7393.70830 7449.51995 27.09414 1.39182 28.40368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9918960 -18.4333892 9.5907884 7.7507536 3.9303861 10.3943574
in kB -0.8148840 -3.7628922 1.9578116 1.5821968 0.8023277 2.1218478
external PRESSURE = -0.8733215 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.353E+01 -.502E+02 0.173E+03 0.324E+01 0.495E+02 -.180E+03 -.432E+00 -.810E-01 0.680E+01 -.470E-03 -.367E-02 -.176E-02
-.238E+02 0.199E+02 0.161E+03 0.232E+02 -.182E+02 -.169E+03 0.234E+00 -.233E+01 0.705E+01 -.557E-03 -.160E-02 -.406E-03
0.163E+01 -.482E+01 0.411E+03 -.155E+01 0.482E+01 -.413E+03 -.453E-01 -.424E-01 0.163E+01 -.323E-04 0.147E-02 -.382E-03
0.266E+01 -.301E+01 0.413E+03 -.273E+01 0.328E+01 -.414E+03 0.131E+00 -.919E-01 0.129E+01 0.213E-03 -.124E-02 -.246E-03
-.791E+00 0.153E+01 0.294E+03 0.118E+01 -.140E+01 -.294E+03 -.584E-01 -.617E+00 -.358E+00 -.477E-03 -.426E-02 -.344E-03
0.906E+01 -.110E+02 0.166E+03 -.101E+02 0.129E+02 -.174E+03 0.121E+01 -.350E+01 0.638E+01 -.118E-03 0.362E-02 -.159E-03
0.127E+01 -.305E+01 0.519E+03 -.133E+01 0.301E+01 -.522E+03 0.653E-01 0.374E-01 0.255E+01 -.528E-04 0.128E-03 0.179E-02
0.896E+01 -.709E+02 0.191E+03 -.869E+01 0.695E+02 -.197E+03 0.621E-01 0.193E+01 0.550E+01 0.226E-03 0.660E-02 -.554E-02
-.648E+01 -.147E+01 0.427E+03 0.645E+01 0.129E+01 -.428E+03 0.132E+00 0.267E+00 0.155E+01 0.802E-03 0.687E-02 0.119E-02
0.276E+01 -.423E+01 0.417E+03 -.257E+01 0.404E+01 -.419E+03 -.155E+00 0.249E+00 0.113E+01 -.968E-04 0.626E-02 0.687E-03
-.392E+01 -.107E+02 0.292E+03 0.277E+01 0.100E+02 -.292E+03 0.111E+01 0.398E+00 -.519E-01 0.222E-03 0.428E-02 -.132E-02
0.701E+01 -.617E+01 0.182E+03 -.653E+01 0.488E+01 -.188E+03 -.945E+00 0.150E+01 0.393E+01 0.103E-02 0.243E-02 0.270E-02
-.166E+01 -.230E+01 0.525E+03 0.196E+01 0.202E+01 -.527E+03 -.219E+00 0.132E+00 0.236E+01 0.789E-04 0.657E-02 0.635E-03
-.378E+02 0.261E+02 0.226E+03 0.380E+02 -.265E+02 -.234E+03 -.769E+00 0.340E+00 0.816E+01 -.135E-03 0.190E-02 0.355E-02
-.344E+01 0.625E+01 0.428E+03 0.337E+01 -.623E+01 -.429E+03 -.125E+00 -.260E+00 0.746E+00 0.107E-02 -.881E-03 0.326E-02
-.586E+01 0.405E+01 0.415E+03 0.609E+01 -.422E+01 -.416E+03 -.291E+00 0.675E-01 0.125E+01 0.858E-03 0.153E-02 0.298E-02
-.187E+02 0.760E+01 0.302E+03 0.182E+02 -.779E+01 -.302E+03 0.543E+00 0.296E+00 -.101E+00 0.857E-03 0.390E-02 0.250E-02
-.514E+02 -.152E+01 0.195E+03 0.506E+02 -.329E+00 -.200E+03 0.261E+00 0.216E+01 0.399E+01 -.114E-02 -.125E-02 0.402E-02
-.360E+01 0.366E+01 0.526E+03 0.354E+01 -.398E+01 -.528E+03 0.162E-01 0.301E+00 0.240E+01 0.125E-02 -.724E-04 -.330E-03
-.698E+01 0.624E+02 0.170E+03 0.754E+01 -.616E+02 -.180E+03 -.721E+00 0.832E+00 0.109E+02 0.690E-03 -.696E-02 0.263E-02
0.441E+00 0.231E+01 0.413E+03 -.485E+00 -.225E+01 -.415E+03 -.184E+00 -.325E+00 0.139E+01 -.945E-03 -.759E-02 0.135E-02
-.323E+01 0.775E+01 0.411E+03 0.323E+01 -.724E+01 -.412E+03 0.147E+00 -.384E+00 0.102E+01 0.119E-02 -.721E-02 0.157E-02
-.742E+01 0.204E+02 0.310E+03 0.745E+01 -.203E+02 -.308E+03 0.286E+00 -.458E+00 -.228E+01 0.109E-02 -.465E-02 0.356E-02
-.736E+00 0.375E+01 0.520E+03 0.753E+00 -.320E+01 -.522E+03 0.949E-02 -.587E+00 0.265E+01 0.417E-03 -.754E-02 0.808E-03
-.470E+01 -.564E+01 0.412E+03 0.478E+01 0.521E+01 -.413E+03 0.947E-02 0.442E+00 0.145E+01 0.606E-04 -.379E-02 -.176E-03
-.688E+01 -.814E+01 0.284E+03 0.637E+01 0.795E+01 -.285E+03 0.288E+00 0.807E+00 0.131E+01 0.722E-03 -.554E-02 -.114E-03
0.387E+01 -.439E+00 0.405E+03 -.370E+01 0.233E+00 -.406E+03 -.235E+00 0.180E+00 0.920E+00 -.127E-03 -.561E-02 0.390E-03
-.107E+02 -.305E+02 0.172E+03 0.114E+02 0.289E+02 -.178E+03 -.206E+01 0.204E+01 0.487E+01 -.143E-03 -.502E-03 -.214E-02
-.838E+00 -.210E+01 0.516E+03 0.114E+01 0.163E+01 -.519E+03 -.272E+00 0.432E+00 0.234E+01 -.442E-04 -.434E-02 0.148E-02
0.304E+02 -.228E+02 0.160E+03 -.283E+02 0.225E+02 -.170E+03 -.136E+01 0.900E+00 0.106E+02 0.662E-03 0.572E-03 -.111E-02
-.389E+00 -.310E+01 0.520E+03 0.433E+00 0.310E+01 -.523E+03 -.744E-01 0.175E-01 0.282E+01 0.392E-03 -.278E-02 0.171E-02
0.282E+01 -.957E+01 0.427E+03 -.283E+01 0.934E+01 -.428E+03 -.850E-02 0.121E+00 0.146E+01 0.460E-03 0.579E-02 0.199E-03
0.879E+01 -.165E+02 0.297E+03 -.864E+01 0.165E+02 -.297E+03 -.326E+00 0.190E+00 0.965E+00 0.273E-03 0.243E-02 -.111E-02
-.496E+01 -.109E+02 0.416E+03 0.500E+01 0.106E+02 -.417E+03 -.117E+00 0.200E+00 0.765E+00 -.188E-03 0.383E-02 -.199E-03
-.125E+02 -.936E+01 0.298E+03 0.116E+02 0.898E+01 -.298E+03 0.100E+01 0.373E+00 -.822E+00 -.212E-03 0.116E-03 -.149E-02
-.436E+01 -.234E+02 0.202E+03 0.437E+01 0.223E+02 -.208E+03 -.357E+00 0.702E+00 0.532E+01 -.984E-03 0.580E-02 -.967E-03
-.821E+00 -.663E+01 0.526E+03 0.966E+00 0.618E+01 -.529E+03 -.115E+00 0.458E+00 0.253E+01 -.625E-04 0.498E-02 0.143E-02
0.106E+01 0.230E+02 0.208E+03 -.348E+01 -.216E+02 -.214E+03 0.212E+01 -.419E+00 0.634E+01 0.198E-04 0.286E-02 0.362E-03
0.298E+01 -.394E+01 0.526E+03 -.300E+01 0.381E+01 -.528E+03 -.162E-01 0.165E+00 0.266E+01 0.608E-05 0.594E-02 0.102E-02
0.484E+01 0.463E+01 0.416E+03 -.497E+01 -.451E+01 -.418E+03 -.198E-01 -.256E+00 0.143E+01 -.349E-03 0.406E-02 0.266E-02
0.152E+02 0.520E+01 0.305E+03 -.134E+02 -.430E+01 -.304E+03 -.192E+01 -.663E+00 -.910E+00 -.330E-03 0.483E-02 0.167E-02
0.360E+01 0.229E+01 0.430E+03 -.358E+01 -.180E+01 -.431E+03 0.955E-01 -.395E+00 0.968E+00 -.533E-03 0.615E-02 0.223E-02
0.168E+01 -.960E+00 0.325E+03 -.193E+01 0.759E+00 -.324E+03 0.593E+00 -.502E+00 -.163E+01 -.133E-03 0.596E-02 0.662E-03
0.243E+02 -.755E+01 0.194E+03 -.258E+02 0.106E+02 -.199E+03 0.131E+01 -.532E+01 0.211E+01 -.103E-02 0.301E-02 0.545E-02
0.342E+01 0.193E+01 0.527E+03 -.336E+01 -.198E+01 -.530E+03 -.257E-01 -.982E-02 0.243E+01 -.654E-03 0.525E-02 -.148E-03
0.843E+01 -.250E+01 0.204E+03 -.825E+01 0.438E+01 -.208E+03 -.434E+00 -.315E+01 0.388E+01 0.632E-03 0.167E-02 0.140E-02
-.111E-01 0.269E+01 0.521E+03 -.971E-02 -.271E+01 -.524E+03 -.290E-01 0.130E+00 0.270E+01 -.483E-04 0.282E-02 -.120E-03
-.430E+00 0.635E+01 0.411E+03 0.458E+00 -.661E+01 -.413E+03 -.182E-01 0.329E+00 0.163E+01 -.536E-03 -.590E-02 0.169E-02
-.231E-01 0.243E+01 0.292E+03 0.826E+00 -.204E+01 -.292E+03 -.965E+00 0.293E+00 0.134E+00 -.532E-04 -.199E-02 0.260E-02
0.769E+01 0.712E+01 0.417E+03 -.775E+01 -.701E+01 -.419E+03 0.411E-01 -.101E+00 0.129E+01 -.165E-02 -.394E-02 0.300E-02
0.930E+01 0.324E+01 0.295E+03 -.972E+01 -.356E+01 -.294E+03 0.449E+00 0.854E-01 -.253E+00 -.975E-03 0.860E-03 0.377E-02
-.746E+01 -.901E+01 0.165E+03 0.646E+01 0.957E+01 -.172E+03 0.952E+00 -.659E+00 0.599E+01 -.366E-03 -.659E-02 0.585E-02
0.159E+01 0.403E+01 0.519E+03 -.162E+01 -.414E+01 -.522E+03 0.694E-01 0.691E-02 0.268E+01 -.898E-03 -.500E-02 -.201E-03
0.144E+02 0.370E+02 0.161E+03 -.127E+02 -.363E+02 -.167E+03 -.643E+00 -.973E+00 0.565E+01 -.125E-03 -.534E-02 -.181E-02
-.180E+01 0.430E+01 0.518E+03 0.186E+01 -.428E+01 -.521E+03 -.140E+00 0.541E-01 0.284E+01 0.660E-03 -.640E-02 0.296E-03
0.179E+00 0.107E+02 0.285E+03 -.850E+00 -.110E+02 -.284E+03 0.594E+00 0.586E-01 -.441E+00 -.114E-03 -.643E-02 0.115E-02
0.195E+01 0.116E+01 0.519E+03 -.211E+01 -.884E+00 -.521E+03 0.130E+00 -.242E+00 0.233E+01 -.481E-03 -.642E-02 0.116E-02
0.156E+02 -.607E+01 0.292E+03 -.137E+02 0.712E+01 -.291E+03 -.185E+01 -.442E+00 -.426E+00 0.129E-03 -.153E-02 -.100E-02
-.116E+01 -.557E+01 0.520E+03 0.106E+01 0.548E+01 -.522E+03 0.174E-01 0.147E+00 0.260E+01 -.144E-03 0.235E-02 0.162E-02
-.515E+01 -.242E+02 0.312E+03 0.500E+01 0.242E+02 -.311E+03 -.457E+00 0.105E+01 -.641E+00 -.523E-03 0.604E-02 -.123E-02
-.178E+01 -.496E+00 0.530E+03 0.179E+01 0.690E+00 -.533E+03 -.719E-01 -.154E+00 0.288E+01 0.570E-04 0.672E-02 0.202E-03
0.666E+01 0.103E+02 0.322E+03 -.493E+01 -.996E+01 -.322E+03 -.153E+01 -.372E+00 -.178E+00 -.199E-03 0.318E-02 0.399E-02
0.195E+01 0.537E+01 0.527E+03 -.193E+01 -.476E+01 -.529E+03 -.143E-01 -.525E+00 0.215E+01 -.556E-03 -.215E-02 -.316E-03
0.136E+02 0.120E+02 0.295E+03 -.119E+02 -.113E+02 -.295E+03 -.158E+01 -.832E+00 0.878E-01 -.577E-03 -.662E-02 0.285E-02
-.242E+02 0.399E+02 -.382E+03 0.243E+02 -.607E+02 0.393E+03 0.596E-01 0.211E+02 -.114E+02 0.755E-03 0.442E-03 -.188E-02
0.560E+02 -.194E+02 -.568E+03 -.787E+02 0.272E+02 0.563E+03 0.226E+02 -.842E+01 0.606E+01 0.908E-02 0.308E-03 0.144E-01
-.465E+02 0.436E+02 -.326E+03 0.562E+02 -.515E+02 0.335E+03 -.976E+01 0.772E+01 -.952E+01 0.144E-02 -.242E-02 0.388E-02
0.473E+02 0.670E+02 -.138E+03 -.553E+02 -.721E+02 0.133E+03 0.841E+01 0.481E+01 0.446E+01 0.137E-02 -.493E-02 -.206E-02
0.232E+01 0.717E+01 -.423E+03 0.175E+01 -.452E+01 0.436E+03 -.398E+01 -.245E+01 -.136E+02 0.311E-02 -.787E-02 0.407E-02
-.391E+02 0.770E+02 -.545E+03 0.437E+02 -.937E+02 0.542E+03 -.464E+01 0.169E+02 0.382E+01 -.209E-03 0.180E-02 0.147E-01
0.246E+02 0.830E+01 -.354E+03 -.348E+02 -.101E+02 0.368E+03 0.100E+02 0.159E+01 -.133E+02 0.650E-03 0.702E-02 0.725E-03
-.494E+02 -.597E+02 -.258E+03 0.676E+02 0.766E+02 0.263E+03 -.184E+02 -.170E+02 -.510E+01 0.666E-03 0.434E-02 0.112E-02
-.234E+02 0.686E+02 -.560E+02 0.237E+02 -.928E+02 0.493E+02 -.336E-01 0.238E+02 0.722E+01 0.286E-02 0.651E-04 0.863E-03
-.938E+01 -.874E+02 -.346E+03 0.486E+01 0.969E+02 0.352E+03 0.469E+01 -.958E+01 -.562E+01 0.524E-02 0.326E-02 -.388E-02
-.280E+02 -.633E+02 -.464E+03 0.415E+02 0.747E+02 0.453E+03 -.136E+02 -.111E+02 0.122E+02 0.312E-02 0.228E-02 0.107E-01
0.529E+01 0.195E+02 -.178E+03 -.534E+01 -.254E+02 0.176E+03 0.155E+00 0.592E+01 0.200E+01 0.340E-02 0.319E-02 -.484E-02
0.220E+02 -.371E+02 -.161E+03 -.273E+02 0.442E+02 0.159E+03 0.540E+01 -.735E+01 0.186E+01 0.393E-03 0.104E-01 -.176E-02
-.227E+02 -.499E+02 -.304E+03 0.268E+02 0.542E+02 0.305E+03 -.448E+01 -.406E+01 -.140E+01 -.591E-03 0.118E-03 -.159E-02
-.473E+02 -.905E+02 -.517E+03 0.603E+02 0.102E+03 0.513E+03 -.129E+02 -.117E+02 0.373E+01 -.338E-02 0.610E-02 0.814E-02
-.201E+02 0.458E+02 -.977E+02 0.211E+02 -.659E+02 0.949E+02 -.125E+01 0.207E+02 0.282E+01 -.786E-03 -.502E-02 -.217E-02
0.389E+02 0.953E+01 -.534E+03 -.541E+02 -.233E+01 0.531E+03 0.152E+02 -.796E+01 0.336E+01 -.197E-02 -.402E-02 0.102E-01
-.338E+02 -.617E+02 -.249E+03 0.484E+02 0.670E+02 0.238E+03 -.138E+02 -.519E+01 0.107E+02 -.159E-02 -.370E-02 -.161E-02
-.510E+02 0.716E+02 -.326E+03 0.617E+02 -.851E+02 0.319E+03 -.110E+02 0.139E+02 0.669E+01 0.225E-03 -.421E-02 0.708E-02
0.402E+02 -.516E+00 -.117E+03 -.586E+02 0.106E+02 0.110E+03 0.190E+02 -.101E+02 0.650E+01 0.624E-03 -.114E-02 0.321E-02
-.509E+02 0.554E+02 -.231E+03 0.607E+02 -.697E+02 0.234E+03 -.970E+01 0.144E+02 -.244E+01 -.145E-02 -.649E-02 0.585E-02
0.683E+02 0.605E+02 -.101E+03 -.728E+02 -.679E+02 0.980E+02 0.441E+01 0.745E+01 0.321E+01 -.860E-03 0.515E-02 0.109E-01
-.221E+02 -.225E+02 -.128E+03 0.218E+02 0.843E+01 0.129E+03 0.241E+00 0.142E+02 -.824E+00 0.338E-02 0.835E-02 0.844E-03
-.149E+03 -.194E+02 -.269E+03 0.170E+03 0.292E+02 0.269E+03 -.218E+02 -.978E+01 -.667E+00 -.193E-02 0.189E-02 -.863E-03
-.298E+01 0.567E+02 -.515E+03 0.120E+01 -.741E+02 0.509E+03 0.190E+01 0.180E+02 0.738E+01 0.205E-02 -.509E-02 0.160E-01
0.861E+02 0.144E+02 -.391E+03 -.102E+03 -.834E+01 0.413E+03 0.159E+02 -.650E+01 -.220E+02 0.432E-02 0.268E-02 0.578E-02
0.515E+02 0.950E+02 -.219E+03 -.535E+02 -.114E+03 0.220E+03 0.236E+01 0.193E+02 -.279E+00 0.283E-02 0.616E-02 0.280E-02
0.622E+02 -.787E+02 -.692E+02 -.743E+02 0.906E+02 0.692E+02 0.123E+02 -.120E+02 -.244E+00 -.326E-03 0.917E-02 -.465E-02
-.179E+02 -.274E+02 -.288E+03 0.269E+02 0.399E+02 0.279E+03 -.921E+01 -.122E+02 0.859E+01 0.919E-03 0.623E-02 0.229E-02
0.274E+02 0.139E+02 -.444E+03 -.287E+02 -.281E+02 0.458E+03 0.930E+00 0.145E+02 -.131E+02 -.115E-03 0.298E-02 0.723E-03
0.403E+02 -.227E+02 -.410E+03 -.568E+02 0.315E+02 0.397E+03 0.164E+02 -.830E+01 0.132E+02 0.327E-03 0.406E-04 0.648E-02
0.699E+01 -.533E+02 -.414E+03 0.463E+01 0.592E+02 0.409E+03 -.113E+02 -.566E+01 0.548E+01 0.105E-02 -.275E-03 0.390E-02
-.754E+00 -.224E+02 -.100E+03 -.195E+01 0.359E+02 0.970E+02 0.279E+01 -.132E+02 0.406E+01 -.560E-02 -.111E-02 -.299E-02
0.599E+02 0.453E+02 -.363E+03 -.761E+02 -.385E+02 0.356E+03 0.169E+02 -.716E+01 0.608E+01 -.191E-02 -.597E-02 0.588E-02
0.640E+01 -.498E+02 -.375E+03 -.919E+00 0.610E+02 0.382E+03 -.529E+01 -.113E+02 -.697E+01 -.463E-02 -.558E-02 0.176E-02
-.606E+01 -.575E+01 0.363E+02 0.124E+02 0.130E+02 -.429E+02 -.670E+01 -.695E+01 0.675E+01 -.636E-02 0.111E-02 0.178E-02
-.510E+02 0.172E+03 -.664E+03 0.500E+02 -.199E+03 0.654E+03 0.141E+01 0.277E+02 0.109E+02 -.369E-02 -.159E-02 0.699E-02
0.186E+02 -.220E+01 -.304E+03 -.188E+02 0.302E+01 0.304E+03 -.969E-01 -.330E+00 0.224E+00 0.268E-02 -.495E-02 0.386E-02
-.289E+02 -.148E+02 -.365E+03 0.268E+02 0.999E+01 0.362E+03 0.175E+01 0.505E+01 0.356E+01 0.257E-03 0.177E-02 0.261E-02
0.122E+02 -.116E+02 -.374E+03 -.878E+01 0.869E+01 0.370E+03 -.260E+01 0.276E+01 0.434E+01 0.220E-02 0.149E-02 0.373E-02
-.159E+02 0.204E+02 -.347E+03 0.163E+02 -.181E+02 0.345E+03 -.478E+00 -.167E+01 0.184E+01 0.134E-02 0.115E-05 0.221E-02
0.197E+02 -.288E+02 -.377E+03 -.146E+02 0.280E+02 0.372E+03 -.476E+01 0.659E+00 0.481E+01 -.203E-02 0.288E-02 0.947E-03
0.390E+01 -.981E+01 -.400E+03 -.595E+01 0.110E+02 0.399E+03 0.213E+01 -.128E+01 0.210E+00 -.693E-03 -.545E-03 0.638E-03
0.717E+01 0.134E+02 -.276E+03 -.396E+01 -.108E+02 0.274E+03 -.331E+01 -.187E+01 0.276E+01 0.113E-03 -.283E-02 0.108E-02
-.161E+02 -.162E+02 -.405E+03 0.151E+02 0.136E+02 0.402E+03 0.702E+00 0.276E+01 0.300E+01 0.303E-03 -.131E-02 0.298E-02
0.255E+01 0.109E+02 -.361E+03 -.263E+01 -.111E+02 0.362E+03 -.232E+00 0.312E+00 -.492E+00 -.477E-03 -.872E-03 0.217E-02
0.101E+02 0.453E+02 -.323E+03 -.220E+01 -.466E+02 0.317E+03 -.750E+01 0.121E+01 0.670E+01 -.173E-02 -.745E-03 0.217E-02
-.364E+02 -.815E+02 -.288E+03 0.380E+02 0.770E+02 0.288E+03 -.120E+01 0.372E+01 -.433E+00 -.137E-02 -.724E-03 0.323E-02
-.406E+02 0.130E+02 -.300E+03 0.386E+02 -.103E+02 0.301E+03 0.167E+01 -.221E+01 -.441E+00 -.137E-02 0.134E-02 0.247E-02
-.241E+02 0.129E+02 -.305E+03 0.200E+02 -.188E+02 0.302E+03 0.354E+01 0.576E+01 0.313E+01 -.258E-03 0.102E-03 0.448E-02
0.398E+02 0.132E+02 -.197E+03 -.386E+02 -.115E+02 0.204E+03 -.129E+01 -.209E+01 -.620E+01 0.185E-03 0.115E-03 0.184E-02
0.364E+02 -.361E+02 -.404E+03 -.358E+02 0.377E+02 0.404E+03 -.575E+00 -.197E+01 -.668E-01 -.123E-03 0.262E-02 0.264E-02
0.132E+02 0.530E+01 -.290E+03 -.144E+02 -.366E+01 0.289E+03 0.103E+01 -.182E+01 0.703E+00 0.663E-03 0.332E-02 0.189E-02
-.101E+01 -.108E+02 -.372E+03 0.256E+01 0.138E+02 0.364E+03 -.155E+01 -.310E+01 0.818E+01 -.689E-03 0.101E-03 0.174E-02
-.247E+02 -.250E+00 -.405E+03 0.238E+02 -.284E+01 0.404E+03 0.901E+00 0.294E+01 0.104E+01 -.895E-03 -.180E-02 0.249E-02
0.130E+02 0.274E+02 -.297E+03 -.142E+02 -.245E+02 0.297E+03 0.751E+00 -.298E+01 -.229E+00 -.176E-02 -.259E-02 0.283E-02
0.210E+01 -.314E+00 -.428E+03 -.353E+01 0.427E+01 0.423E+03 0.131E+01 -.410E+01 0.547E+01 -.201E-03 -.252E-02 0.414E-02
-.345E+02 -.362E+01 -.379E+03 0.330E+02 0.416E+00 0.376E+03 0.193E+01 0.345E+01 0.285E+01 0.466E-03 -.351E-03 0.212E-02
0.303E+02 0.881E+01 -.403E+03 -.267E+02 -.107E+02 0.401E+03 -.307E+01 0.202E+01 0.174E+01 0.761E-03 -.122E-02 0.497E-02
-.776E+01 0.238E+02 -.366E+03 0.841E+01 -.189E+02 0.362E+03 -.412E+00 -.511E+01 0.394E+01 -.632E-03 0.161E-02 0.217E-02
0.694E+01 -.153E+02 -.325E+03 -.998E+01 0.179E+02 0.326E+03 0.326E+01 -.327E+01 -.796E+00 0.214E-02 0.268E-02 0.218E-02
-.484E+01 -.261E+00 -.262E+03 0.485E+01 0.249E+00 0.262E+03 -.192E-01 0.846E-02 -.141E+00 -.602E-03 0.617E-03 -.162E-02
0.136E+03 -.147E+02 -.573E+03 -.137E+03 0.142E+02 0.573E+03 0.106E+01 0.492E+00 0.634E+00 0.256E-02 0.754E-03 0.354E-02
0.247E+01 -.600E+02 -.553E+03 -.300E+01 0.623E+02 0.558E+03 0.244E+01 -.188E+01 -.471E+01 -.208E-02 -.220E-02 -.884E-03
-.856E+02 0.146E+02 -.607E+03 0.853E+02 -.168E+02 0.605E+03 0.874E-01 -.163E+01 -.161E+01 -.375E-02 0.455E-02 0.783E-02
0.436E+02 -.299E+02 -.669E+02 -.482E+02 0.329E+02 0.670E+02 0.460E+01 -.301E+01 -.127E+00 -.493E-04 0.897E-04 -.507E-03
0.987E+01 0.505E+02 -.771E+02 -.110E+02 -.557E+02 0.788E+02 0.112E+01 0.513E+01 -.169E+01 -.120E-03 0.187E-03 -.394E-03
-.214E+02 0.127E+01 -.302E+02 0.234E+02 -.142E+01 0.251E+02 -.197E+01 0.140E+00 0.512E+01 -.250E-03 0.283E-03 -.124E-03
0.480E+02 0.520E+02 -.147E+03 -.502E+02 -.564E+02 0.148E+03 0.268E+01 0.457E+01 -.765E+00 0.346E-03 -.172E-03 0.117E-02
0.518E+02 -.378E+02 -.110E+03 -.552E+02 0.410E+02 0.106E+03 0.324E+01 -.293E+01 0.355E+01 0.182E-04 0.814E-03 0.912E-03
0.211E+02 -.370E+02 -.182E+03 -.211E+02 0.397E+02 0.187E+03 -.213E+00 -.280E+01 -.470E+01 0.389E-03 0.616E-03 0.138E-02
-.155E+02 -.735E+02 -.120E+03 0.163E+02 0.773E+02 0.119E+03 -.114E+01 -.441E+01 0.119E+01 -.545E-03 -.169E-03 0.109E-02
0.278E+02 0.127E+02 -.118E+03 -.280E+02 -.131E+02 0.121E+03 -.251E+00 0.697E+00 -.236E+01 0.837E-03 -.109E-04 0.772E-03
-.370E+02 -.222E+02 -.883E+02 0.408E+02 0.245E+02 0.917E+02 -.375E+01 -.225E+01 -.336E+01 -.157E-03 0.834E-04 -.481E-03
-.288E+02 -.524E+02 -.166E+03 0.312E+02 0.607E+02 0.171E+03 -.191E+01 -.564E+01 -.357E+01 -.278E-03 0.157E-02 0.210E-02
0.123E+02 0.491E+02 -.169E+03 -.143E+02 -.527E+02 0.172E+03 0.230E+01 0.388E+01 -.289E+01 -.116E-02 -.118E-03 0.200E-02
-.637E+02 0.246E+02 -.127E+03 0.667E+02 -.260E+02 0.126E+03 -.405E+01 0.191E+01 0.176E+01 0.732E-03 0.395E-04 0.829E-03
-----------------------------------------------------------------------------------------------
0.721E+01 -.293E+02 -.216E+03 0.213E-12 0.263E-12 -.108E-11 -.734E+01 0.293E+02 0.216E+03 0.518E-02 0.312E-01 0.261E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.713617 -0.763002 -0.436226
-2.39143 18.28492 10.79530 -0.368151 -0.675146 -0.634671
8.90215 15.88120 8.06106 0.035128 -0.039888 0.051790
0.13751 17.08306 8.06106 0.061271 0.172780 0.037085
-0.53805 18.88584 9.42818 0.333135 -0.493750 -0.028441
-1.04031 14.67935 10.79530 0.202649 -1.543619 -1.137065
-1.71587 16.48213 6.69394 0.010106 -0.006368 -0.091451
7.72433 13.47749 10.79530 0.327222 0.476098 -0.997041
6.54652 11.07378 8.06106 0.103537 0.101809 0.076587
10.25328 12.27563 8.06106 0.028931 0.058878 -0.101475
9.57771 14.07842 9.42818 -0.045372 -0.257716 0.309909
9.07546 9.87192 10.79530 -0.464633 0.209300 -1.645679
8.39990 11.67470 6.69394 0.084427 -0.138475 -0.044964
5.36870 8.67006 10.79530 -0.611058 -0.088217 0.229743
4.19088 6.26635 8.06106 -0.193475 -0.238995 -0.131506
7.89764 7.46821 8.06106 -0.059340 -0.100003 0.028497
7.22208 9.27099 9.42818 0.044920 0.106921 0.307843
6.71982 5.06449 10.79530 -0.551557 0.308455 -1.200066
6.04426 6.86728 6.69394 -0.044903 -0.013983 0.002525
3.01306 3.86264 10.79530 -0.153323 1.630895 0.829083
1.83524 1.45892 8.06106 -0.229220 -0.275226 0.056879
5.54200 2.66078 8.06106 0.149491 0.120136 0.003350
4.86644 4.46357 9.42818 0.319736 -0.332972 -0.470112
3.68862 2.05985 6.69394 0.027490 -0.043382 -0.041015
3.84427 18.28492 8.06106 0.095324 0.016905 0.019702
6.21756 0.85800 9.42818 -0.220671 0.607334 0.427682
10.59988 0.25707 8.06106 -0.064632 -0.032640 -0.172120
6.37321 17.08306 10.79530 -1.336712 0.435940 -1.162058
5.69765 18.88584 6.69394 0.033754 -0.045030 -0.023361
2.66645 15.88120 10.79530 0.720299 0.587538 0.739701
1.99089 17.68399 6.69394 -0.029238 0.005088 -0.170977
1.48863 13.47749 8.06106 -0.013916 -0.103348 0.069638
0.81307 15.28027 9.42818 -0.175290 0.176613 0.339546
5.19539 14.67935 8.06106 -0.073091 -0.059743 -0.059901
4.51983 16.48213 9.42818 0.072797 -0.003731 -0.094922
4.01758 12.27563 10.79530 -0.349440 -0.397011 -0.348691
3.34201 14.07842 6.69394 0.031090 0.008710 -0.103635
0.31082 11.07378 10.79530 -0.296374 1.007490 0.532338
-0.36475 12.87656 6.69394 -0.039607 0.042253 -0.121167
-0.86700 8.67006 8.06106 -0.153206 -0.137171 0.042467
-1.54256 10.47285 9.42818 -0.076949 0.249436 -0.035420
2.83976 9.87192 8.06106 0.117171 0.103918 0.043777
2.16420 11.67470 9.42818 0.344545 -0.698437 -0.431551
1.66194 7.46821 10.79530 -0.142190 -2.275526 -3.254857
0.98638 9.27099 6.69394 0.030794 -0.051173 -0.032024
10.42658 6.26635 10.79530 -0.256641 -1.263293 -0.626042
9.75102 8.06914 6.69394 -0.048968 0.114188 -0.126449
9.24876 3.86264 8.06106 0.010049 0.062852 0.051796
8.57320 5.66542 9.42818 -0.161689 0.679902 0.371980
0.48412 5.06449 8.06106 -0.014051 0.009553 -0.004054
-0.19144 6.86728 9.42818 0.026392 -0.231403 0.335851
11.77770 2.66078 10.79530 -0.043391 -0.102372 -1.134117
11.10214 4.46357 6.69394 0.045005 -0.113365 -0.118780
8.07094 1.45892 10.79530 1.004706 -0.309976 -1.164107
7.39538 3.26171 6.69394 -0.077777 0.064139 -0.173317
9.92432 2.05985 9.42818 -0.076416 -0.228781 0.219395
-0.01814 0.85800 6.69394 -0.028959 0.030802 -0.103173
8.22659 17.68399 9.42818 0.003322 0.609333 -0.026850
7.04877 15.28027 6.69394 -0.085238 0.053676 -0.074476
5.87095 12.87656 9.42818 -0.604416 1.067359 -0.124601
4.69314 10.47285 6.69394 -0.066930 0.046475 -0.163149
3.51532 8.06914 9.42818 0.208274 -0.064190 -0.394715
2.33750 5.66542 6.69394 -0.002306 0.081839 -0.029447
1.15968 3.26171 9.42818 0.140785 -0.140841 0.171537
6.54906 16.46329 12.36062 0.152591 0.246151 0.024658
7.65000 19.02295 13.00278 -0.041609 -0.579754 0.990123
8.71395 2.05780 12.23168 -0.023051 -0.106720 0.047239
10.08199 4.84273 11.82907 0.386041 -0.256841 -0.189124
11.40916 2.42827 12.44596 0.091793 0.186625 -0.039465
8.11269 6.85802 13.07903 -0.106997 0.171462 0.786248
9.25914 9.42694 12.38329 -0.130826 -0.206209 0.340359
10.75933 7.20083 12.14406 -0.249772 -0.108394 0.083496
7.57453 11.98143 11.60386 0.217636 -0.350964 0.506291
8.36841 14.22170 12.26381 0.175361 -0.028902 0.035745
10.06550 11.97027 12.71617 -0.133363 0.298368 0.833732
9.40201 17.05033 11.83270 0.102264 0.040919 0.348855
3.13893 13.32932 11.82906 0.105844 -0.287021 0.038946
3.78654 15.78912 12.15132 -0.396943 0.223641 -0.257324
5.61090 13.60571 12.81126 0.036110 -0.023126 0.527900
2.03828 18.08530 11.62652 -0.180702 0.634748 -0.029610
6.27916 1.39064 12.84920 0.028666 -0.760626 0.427280
4.85103 18.28711 12.09517 0.752203 0.079792 -0.058812
4.23178 3.70736 12.25648 -0.275727 0.365857 -0.066134
5.72271 6.13525 11.79228 0.646873 -0.038851 0.164314
6.93300 3.93490 12.01230 0.099382 0.139669 0.325882
4.01563 8.87266 11.93679 -0.010360 0.071388 -0.007260
4.80323 11.18411 11.84148 -0.022581 0.140701 0.068593
6.34117 8.78024 12.31717 -0.621749 -0.051888 -0.336678
0.00026 5.11723 12.86824 0.120015 0.638057 0.847191
1.39631 7.65137 12.42731 0.135058 -0.438406 -0.135063
-0.48449 10.13951 12.01077 0.273751 0.246036 0.456445
0.18238 12.66191 11.56473 0.173284 -0.035344 -0.272816
1.83121 10.72347 12.26036 -0.150760 0.306987 -0.089553
-1.34781 14.86914 12.47670 -0.356273 0.278286 0.199916
-0.49574 17.47363 12.50645 -0.074162 0.414214 0.512501
1.31944 15.10255 12.43677 0.343119 0.152815 0.196334
0.57768 0.52194 11.63021 0.075411 0.356999 0.579867
1.89555 3.04767 12.34608 0.628363 -0.331573 -0.167602
3.55233 0.73693 12.30695 0.185362 -0.070504 -0.157376
2.44276 5.53604 11.30004 -0.395099 0.306480 0.078435
4.61486 8.53021 14.47450 0.450770 0.606989 0.817254
9.86976 3.32846 12.81421 -0.288559 0.479057 0.185991
9.52409 7.82641 13.28366 -0.368094 0.282429 0.362334
8.52078 12.58404 13.11502 0.797564 -0.151543 0.409675
7.97480 17.33671 13.07023 0.010744 0.630175 0.552346
4.07201 14.30156 13.11800 0.328632 -0.148108 -0.004799
4.88521 16.86178 13.26256 0.070619 -0.145698 -0.307130
3.34405 18.89979 12.64794 -0.100894 0.678195 0.457412
7.36805 2.65523 13.34860 -0.275953 0.238728 -0.039937
5.56651 4.65576 13.08271 -0.308349 0.078090 0.146114
6.42774 7.17989 13.11992 0.431116 -0.115306 0.051768
5.02801 9.76371 13.23015 0.431090 -0.819587 0.047313
6.13804 11.95046 12.84365 -0.361431 0.494390 0.309913
1.53754 5.85091 12.84535 -0.551675 -0.123465 0.282686
2.42513 9.14669 12.63209 -0.050007 -0.358827 0.661535
0.54072 11.19109 13.48692 0.006512 -0.366775 0.327057
1.49696 13.35741 12.64212 -0.189050 -0.176091 -0.570427
-0.01904 15.94322 13.09808 -0.002204 -0.041970 0.250114
0.82287 18.38917 13.28852 0.053446 -0.144694 -0.010378
1.92144 1.32827 12.74497 -0.402859 -0.107565 -0.313998
2.96161 3.98380 13.48176 -0.116314 -0.147175 0.808238
11.99553 0.86991 13.21404 0.441313 0.247992 -0.148438
10.90554 5.64885 13.39874 0.505629 0.087761 -0.017373
10.62370 10.40558 13.16549 0.237367 -0.225931 0.166647
9.46810 15.53264 12.90428 0.223313 -0.653265 -0.086959
6.60297 9.21637 22.53023 -0.009581 -0.002542 -0.011819
2.76157 9.43785 16.09364 -0.075365 0.056776 0.534007
4.21066 9.38056 15.64125 1.903939 0.424259 0.328670
5.15546 9.08996 16.86531 -0.152905 -3.755027 -3.207389
5.68526 9.81592 22.55342 -0.013928 0.010847 0.002585
6.38076 8.19614 22.86413 -0.001876 -0.019698 0.006237
6.99643 9.18880 21.50704 0.011623 -0.001510 -0.019738
2.22600 8.47891 16.25619 0.468974 0.172887 -0.001946
2.14154 10.01830 15.41197 -0.170878 0.204586 0.137242
2.81900 9.99378 17.04129 -0.184291 -0.092094 0.271247
4.48371 10.44490 15.27755 -0.328665 -0.594859 0.574128
2.51680 8.84731 14.13215 -0.427117 0.348125 -0.122348
7.34857 9.66434 23.19689 0.020477 0.011711 0.016401
5.41471 9.92092 17.38958 0.471657 2.649318 1.852397
4.67412 8.29609 17.47445 0.288616 0.382497 0.077463
6.12568 8.64263 16.44374 -1.072169 0.505002 0.547348
-----------------------------------------------------------------------------------
total drift: -0.120395 0.052678 0.147597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -777.1000495776 eV
energy without entropy= -777.1031575919 energy(sigma->0) = -777.10108558
d Force = 0.5190163E-01[-0.331E-03, 0.104E+00] d Energy = 0.5200676E-01-0.105E-03
d Force = 0.1085423E+03[ 0.109E+03, 0.108E+03] d Ewald = 0.1085440E+03-0.169E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.2355409E+00 (-0.4075571E+02)
number of electron 577.9999579 magnetization
augmentation part 8.5928797 magnetization
free energy = -0.776864511757E+03 energy without entropy= -0.776880055803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.1204516E+01 (-0.1334219E+01)
number of electron 577.9999578 magnetization
augmentation part 8.6598809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
0.6745
free energy = -0.778069027650E+03 energy without entropy= -0.778062033220E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.3112378E-01 (-0.7620477E-01)
number of electron 577.9999577 magnetization
augmentation part 8.6102322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
0.6039 0.6039
free energy = -0.778037903867E+03 energy without entropy= -0.778090166284E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.7362421E-01 (-0.5453954E-01)
number of electron 577.9999578 magnetization
augmentation part 8.6153900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
1.2319 1.2319 0.2952
free energy = -0.777964279660E+03 energy without entropy= -0.777961222380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.3541345E-01 (-0.1992790E-01)
number of electron 577.9999577 magnetization
augmentation part 8.5844494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
1.5892 1.0584 0.7608 0.2863
free energy = -0.777928866206E+03 energy without entropy= -0.777935934514E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.2764153E-03 (-0.6159527E-02)
number of electron 577.9999578 magnetization
augmentation part 8.5667854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
1.8156 0.2853 0.8831 0.8831 0.7739
free energy = -0.777929142622E+03 energy without entropy= -0.777936433666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.9304107E-03 (-0.1598817E-02)
number of electron 577.9999577 magnetization
augmentation part 8.5845470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
2.0988 0.9824 0.9824 0.2851 0.7471 0.7012
free energy = -0.777928212211E+03 energy without entropy= -0.777934227091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.4911596E-03 (-0.6906584E-03)
number of electron 577.9999578 magnetization
augmentation part 8.5787229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
2.1784 1.0630 1.0630 0.8275 0.8275 0.2850 0.5311
free energy = -0.777928703370E+03 energy without entropy= -0.777935804939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.3180918E-04 (-0.6687066E-04)
number of electron 577.9999578 magnetization
augmentation part 8.5836200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9986
2.2716 1.1536 1.1536 0.9333 0.9333 0.2850 0.7062 0.5522
free energy = -0.777928671561E+03 energy without entropy= -0.777935513607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.1467135E-04 (-0.4727751E-04)
number of electron 577.9999578 magnetization
augmentation part 8.5844480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
2.4426 1.3144 1.3144 0.9308 0.9308 0.2850 0.8052 0.5431 0.5431
free energy = -0.777928686233E+03 energy without entropy= -0.777935452423E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 11) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.4681704E-04 (-0.4052664E-04)
number of electron 577.9999578 magnetization
augmentation part 8.5830645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.5231 1.3528 1.3528 0.8046 0.8046 0.8634 0.8634 0.2850 0.5680 0.3961
free energy = -0.777928733050E+03 energy without entropy= -0.777935500031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 12) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.3244753E-05 (-0.9694513E-05)
number of electron 577.9999578 magnetization
augmentation part 8.5830645 magnetization
free energy = -0.777928736294E+03 energy without entropy= -0.777935506579E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7397 2 -92.5971 3 -91.0729 4 -90.9503 5 -91.1746
6 -92.9824 7 -91.1719 8 -92.6561 9 -91.0566 10 -90.9763
11 -91.2749 12 -92.7128 13 -91.2119 14 -92.9308 15 -90.9371
16 -90.9708 17 -91.3082 18 -92.4679 19 -91.1991 20 -92.8247
21 -90.9810 22 -90.8852 23 -90.9547 24 -91.1727 25 -91.0492
26 -91.5028 27 -90.9645 28 -92.7308 29 -91.2183 30 -93.1012
31 -91.1033 32 -91.0239 33 -91.5088 34 -90.8536 35 -91.2034
36 -92.4290 37 -91.1653 38 -92.3820 39 -91.1494 40 -91.0109
41 -91.1900 42 -90.8618 43 -91.0528 44 -92.7841 45 -91.2208
46 -92.4323 47 -91.1818 48 -91.0469 49 -91.2373 50 -90.9951
51 -91.1885 52 -92.9392 53 -91.1684 54 -92.7716 55 -91.1380
56 -91.2764 57 -91.1653 58 -91.2616 59 -91.2203 60 -91.1992
61 -91.1487 62 -91.2848 63 -91.2076 64 -91.3336 65 -79.5551
66 -77.8912 67 -79.5088 68 -78.8769 69 -79.6618 70 -77.4078
71 -79.6686 72 -78.8642 73 -79.1196 74 -79.2944 75 -77.4937
76 -79.0650 77 -79.2901 78 -78.8860 79 -77.3567 80 -79.2986
81 -77.6780 82 -78.1737 83 -78.6803 84 -79.1197 85 -79.0209
86 -78.7425 87 -78.9066 88 -79.0156 89 -77.2500 90 -79.8326
91 -78.4275 92 -78.3481 93 -78.2640 94 -80.0740 95 -77.9105
96 -78.5068 97 -79.3946 98 -78.5597 99 -79.3960 100 -78.6630
101 -78.0630 102 -83.3700 103 -82.6813 104 -82.7752 105 -82.9276
106 -82.7887 107 -82.8795 108 -82.7755 109 -82.8034 110 -82.8669
111 -83.1860 112 -82.8814 113 -82.2674 114 -82.7667 115 -82.2272
116 -82.8984 117 -82.8424 118 -83.2268 119 -82.8496 120 -83.2023
121 -82.9947 122 -82.9570 123 -82.5353 124 -82.5183 125 -83.2877
126 -55.5447 127 -56.4024 128 -58.1494 129 -56.4272 130 -39.0865
131 -39.0745 132 -39.1092 133 -39.7886 134 -39.7870 135 -39.7311
136 -39.8640 137 -37.4340 138 -39.0664 139 -39.5919 140 -40.0279
141 -39.3675
E-fermi : -2.0396 XC(G=0): -3.2128 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0601 2.00000
2 -24.0231 2.00000
3 -23.8189 2.00000
4 -23.7566 2.00000
5 -23.6829 2.00000
6 -23.6511 2.00000
7 -23.6141 2.00000
8 -23.5566 2.00000
9 -23.5470 2.00000
10 -23.4080 2.00000
11 -23.3220 2.00000
12 -23.2479 2.00000
13 -23.1169 2.00000
14 -22.8384 2.00000
15 -22.8331 2.00000
16 -22.7402 2.00000
17 -22.6303 2.00000
18 -22.5913 2.00000
19 -22.4863 2.00000
20 -22.4405 2.00000
21 -22.3642 2.00000
22 -22.2235 2.00000
23 -22.1635 2.00000
24 -22.0823 2.00000
25 -21.9583 2.00000
26 -21.8607 2.00000
27 -21.6824 2.00000
28 -21.5814 2.00000
29 -21.4797 2.00000
30 -21.4491 2.00000
31 -21.3670 2.00000
32 -21.3003 2.00000
33 -20.9415 2.00000
34 -20.9287 2.00000
35 -20.7295 2.00000
36 -20.7267 2.00000
37 -20.6408 2.00000
38 -17.1002 2.00000
39 -14.9718 2.00000
40 -14.4750 2.00000
41 -13.2022 2.00000
42 -12.9900 2.00000
43 -12.9782 2.00000
44 -12.6304 2.00000
45 -12.5484 2.00000
46 -12.5157 2.00000
47 -12.4804 2.00000
48 -12.4477 2.00000
49 -12.3981 2.00000
50 -12.3411 2.00000
51 -12.3160 2.00000
52 -12.1749 2.00000
53 -12.1302 2.00000
54 -12.0914 2.00000
55 -11.9093 2.00000
56 -11.8446 2.00000
57 -11.8233 2.00000
58 -11.7579 2.00000
59 -11.6996 2.00000
60 -11.6505 2.00000
61 -11.5259 2.00000
62 -11.4884 2.00000
63 -11.4440 2.00000
64 -11.3322 2.00000
65 -11.2893 2.00000
66 -11.2558 2.00000
67 -11.1714 2.00000
68 -11.1168 2.00000
69 -11.0396 2.00000
70 -11.0085 2.00000
71 -10.9857 2.00000
72 -10.9443 2.00000
73 -10.9381 2.00000
74 -10.8280 2.00000
75 -10.7452 2.00000
76 -10.6519 2.00000
77 -10.5430 2.00000
78 -10.5114 2.00000
79 -10.3580 2.00000
80 -10.3456 2.00000
81 -10.2481 2.00000
82 -10.2175 2.00000
83 -10.1411 2.00000
84 -10.0940 2.00000
85 -10.0804 2.00000
86 -10.0319 2.00000
87 -9.9861 2.00000
88 -9.9502 2.00000
89 -9.8960 2.00000
90 -9.8812 2.00000
91 -9.8156 2.00000
92 -9.7994 2.00000
93 -9.7659 2.00000
94 -9.7246 2.00000
95 -9.6820 2.00000
96 -9.6367 2.00000
97 -9.6137 2.00000
98 -9.5705 2.00000
99 -9.5460 2.00000
100 -9.5303 2.00000
101 -9.4846 2.00000
102 -9.4560 2.00000
103 -9.4205 2.00000
104 -9.3768 2.00000
105 -9.3136 2.00000
106 -9.3052 2.00000
107 -9.2691 2.00000
108 -9.2102 2.00000
109 -9.1960 2.00000
110 -9.1641 2.00000
111 -9.1236 2.00000
112 -9.0739 2.00000
113 -9.0389 2.00000
114 -8.9902 2.00000
115 -8.9649 2.00000
116 -8.9007 2.00000
117 -8.8439 2.00000
118 -8.8298 2.00000
119 -8.7668 2.00000
120 -8.7386 2.00000
121 -8.6853 2.00000
122 -8.6388 2.00000
123 -8.5843 2.00000
124 -8.5633 2.00000
125 -8.5238 2.00000
126 -8.5111 2.00000
127 -8.4018 2.00000
128 -8.3869 2.00000
129 -8.3743 2.00000
130 -8.3397 2.00000
131 -8.3134 2.00000
132 -8.2332 2.00000
133 -8.1999 2.00000
134 -8.1719 2.00000
135 -8.1478 2.00000
136 -8.0775 2.00000
137 -8.0379 2.00000
138 -8.0102 2.00000
139 -7.9752 2.00000
140 -7.9335 2.00000
141 -7.9166 2.00000
142 -7.8882 2.00000
143 -7.8451 2.00000
144 -7.8011 2.00000
145 -7.7732 2.00000
146 -7.7250 2.00000
147 -7.6729 2.00000
148 -7.6612 2.00000
149 -7.5643 2.00000
150 -7.5147 2.00000
151 -7.5094 2.00000
152 -7.5026 2.00000
153 -7.4347 2.00000
154 -7.4152 2.00000
155 -7.3897 2.00000
156 -7.3729 2.00000
157 -7.3538 2.00000
158 -7.3305 2.00000
159 -7.2974 2.00000
160 -7.2369 2.00000
161 -7.2285 2.00000
162 -7.1633 2.00000
163 -7.1382 2.00000
164 -7.1306 2.00000
165 -7.0773 2.00000
166 -7.0415 2.00000
167 -7.0212 2.00000
168 -6.9805 2.00000
169 -6.9178 2.00000
170 -6.9036 2.00000
171 -6.8913 2.00000
172 -6.8776 2.00000
173 -6.8747 2.00000
174 -6.8659 2.00000
175 -6.8610 2.00000
176 -6.8237 2.00000
177 -6.8007 2.00000
178 -6.7534 2.00000
179 -6.6854 2.00000
180 -6.6332 2.00000
181 -6.5785 2.00000
182 -6.5514 2.00000
183 -6.5341 2.00000
184 -6.5054 2.00000
185 -6.4738 2.00000
186 -6.4498 2.00000
187 -6.4377 2.00000
188 -6.3710 2.00000
189 -6.3405 2.00000
190 -6.3241 2.00000
191 -6.2920 2.00000
192 -6.2641 2.00000
193 -6.2356 2.00000
194 -6.2060 2.00000
195 -6.1128 2.00000
196 -6.0963 2.00000
197 -6.0370 2.00000
198 -6.0079 2.00000
199 -5.9912 2.00000
200 -5.9448 2.00000
201 -5.8832 2.00000
202 -5.8668 2.00000
203 -5.8564 2.00000
204 -5.8451 2.00000
205 -5.8246 2.00000
206 -5.8032 2.00000
207 -5.7894 2.00000
208 -5.7417 2.00000
209 -5.7139 2.00000
210 -5.6794 2.00000
211 -5.6466 2.00000
212 -5.5986 2.00000
213 -5.5588 2.00000
214 -5.4915 2.00000
215 -5.4695 2.00000
216 -5.4220 2.00000
217 -5.3422 2.00000
218 -5.3066 2.00000
219 -5.2765 2.00000
220 -5.2105 2.00000
221 -5.1834 2.00000
222 -5.1651 2.00000
223 -5.1001 2.00000
224 -5.0831 2.00000
225 -5.0533 2.00000
226 -5.0066 2.00000
227 -4.9075 2.00000
228 -4.7351 2.00000
229 -4.6968 2.00000
230 -4.6721 2.00000
231 -4.6093 2.00000
232 -4.5495 2.00000
233 -4.5049 2.00000
234 -4.4518 2.00000
235 -4.3896 2.00000
236 -4.3737 2.00000
237 -4.3507 2.00000
238 -4.3340 2.00000
239 -4.3228 2.00000
240 -4.3029 2.00000
241 -4.2826 2.00000
242 -4.2191 2.00000
243 -4.1621 2.00000
244 -4.1182 2.00000
245 -4.0853 2.00000
246 -4.0260 2.00000
247 -4.0237 2.00000
248 -3.9970 2.00000
249 -3.9626 2.00000
250 -3.8977 2.00000
251 -3.8709 2.00000
252 -3.7973 2.00000
253 -3.7387 2.00000
254 -3.7113 2.00000
255 -3.6627 2.00000
256 -3.6326 2.00000
257 -3.6244 2.00000
258 -3.5686 2.00000
259 -3.4906 2.00000
260 -3.4771 2.00000
261 -3.3463 2.00000
262 -3.2659 2.00000
263 -3.1335 2.00000
264 -3.0256 2.00000
265 -3.0225 2.00000
266 -2.9880 2.00000
267 -2.9575 2.00000
268 -2.8319 2.00000
269 -2.8216 2.00000
270 -2.8052 2.00000
271 -2.7489 2.00001
272 -2.6678 2.00008
273 -2.6363 2.00020
274 -2.6057 2.00047
275 -2.5731 2.00106
276 -2.5421 2.00219
277 -2.4914 2.00634
278 -2.4730 2.00899
279 -2.4468 2.01420
280 -2.4214 2.02123
281 -2.3762 2.03857
282 -2.3480 2.05151
283 -2.3327 2.05833
284 -2.3152 2.06508
285 -2.3103 2.06664
286 -2.2736 2.06993
287 -2.1096 1.55427
288 -2.0447 1.04292
289 -2.0193 0.82916
290 -1.9748 0.48205
291 -1.9647 0.41242
292 -1.9084 0.11269
293 -1.8630 -0.01673
294 -1.8367 -0.05311
295 -1.7646 -0.06529
296 -1.6422 -0.01668
297 -1.5323 -0.00197
298 -1.4954 -0.00081
299 -1.4551 -0.00029
300 -1.3701 -0.00002
301 -1.2429 -0.00000
302 -1.2124 -0.00000
303 -1.2019 -0.00000
304 -1.1403 -0.00000
305 -1.1081 -0.00000
306 -1.0567 -0.00000
307 -0.9612 -0.00000
308 -0.9341 -0.00000
309 -0.8438 -0.00000
310 -0.7667 -0.00000
311 -0.7500 -0.00000
312 -0.6594 -0.00000
313 -0.5864 -0.00000
314 -0.5406 -0.00000
315 -0.4511 -0.00000
316 -0.3949 -0.00000
317 -0.3452 -0.00000
318 -0.3232 -0.00000
319 -0.2815 -0.00000
320 -0.1985 -0.00000
321 -0.1358 -0.00000
322 -0.0831 -0.00000
323 -0.0661 -0.00000
324 -0.0389 -0.00000
325 0.0911 -0.00000
326 0.1141 -0.00000
327 0.1335 -0.00000
328 0.1673 -0.00000
329 0.2235 -0.00000
330 0.2382 -0.00000
331 0.2888 -0.00000
332 0.3373 -0.00000
333 0.3700 -0.00000
334 0.3952 -0.00000
335 0.4450 -0.00000
336 0.4653 -0.00000
337 0.5072 -0.00000
338 0.5184 -0.00000
339 0.6110 -0.00000
340 0.6670 -0.00000
341 0.6944 -0.00000
342 0.7641 -0.00000
343 0.7952 -0.00000
344 0.8121 -0.00000
345 0.8288 -0.00000
346 0.8525 -0.00000
347 0.8697 -0.00000
348 0.9188 -0.00000
349 0.9591 -0.00000
350 0.9811 -0.00000
351 0.9993 -0.00000
352 1.0255 -0.00000
353 1.0695 -0.00000
354 1.1141 -0.00000
355 1.1614 -0.00000
356 1.2066 -0.00000
357 1.2412 -0.00000
358 1.2654 -0.00000
359 1.3062 -0.00000
360 1.3699 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0592 2.00000
2 -24.0217 2.00000
3 -23.8157 2.00000
4 -23.7581 2.00000
5 -23.6852 2.00000
6 -23.6554 2.00000
7 -23.6324 2.00000
8 -23.5575 2.00000
9 -23.5351 2.00000
10 -23.3943 2.00000
11 -23.3201 2.00000
12 -23.2483 2.00000
13 -23.1174 2.00000
14 -22.8417 2.00000
15 -22.8331 2.00000
16 -22.7438 2.00000
17 -22.6434 2.00000
18 -22.5689 2.00000
19 -22.4928 2.00000
20 -22.4405 2.00000
21 -22.3635 2.00000
22 -22.2239 2.00000
23 -22.1633 2.00000
24 -22.0836 2.00000
25 -21.9587 2.00000
26 -21.8608 2.00000
27 -21.6823 2.00000
28 -21.5814 2.00000
29 -21.4797 2.00000
30 -21.4488 2.00000
31 -21.3676 2.00000
32 -21.2990 2.00000
33 -20.9414 2.00000
34 -20.9284 2.00000
35 -20.7293 2.00000
36 -20.7268 2.00000
37 -20.6410 2.00000
38 -17.1002 2.00000
39 -14.9718 2.00000
40 -14.4750 2.00000
41 -13.1236 2.00000
42 -12.9854 2.00000
43 -12.8954 2.00000
44 -12.8252 2.00000
45 -12.7812 2.00000
46 -12.5854 2.00000
47 -12.5573 2.00000
48 -12.4629 2.00000
49 -12.2844 2.00000
50 -12.2247 2.00000
51 -12.1695 2.00000
52 -12.1056 2.00000
53 -12.0362 2.00000
54 -12.0017 2.00000
55 -11.9485 2.00000
56 -11.8423 2.00000
57 -11.8254 2.00000
58 -11.7280 2.00000
59 -11.6791 2.00000
60 -11.6320 2.00000
61 -11.5754 2.00000
62 -11.5070 2.00000
63 -11.4317 2.00000
64 -11.3524 2.00000
65 -11.3188 2.00000
66 -11.2596 2.00000
67 -11.2121 2.00000
68 -11.1850 2.00000
69 -11.1391 2.00000
70 -11.1051 2.00000
71 -11.0272 2.00000
72 -10.9743 2.00000
73 -10.7946 2.00000
74 -10.7588 2.00000
75 -10.6908 2.00000
76 -10.5907 2.00000
77 -10.5438 2.00000
78 -10.4859 2.00000
79 -10.3714 2.00000
80 -10.3020 2.00000
81 -10.2340 2.00000
82 -10.1826 2.00000
83 -10.1601 2.00000
84 -10.1022 2.00000
85 -10.0847 2.00000
86 -10.0266 2.00000
87 -10.0042 2.00000
88 -9.9864 2.00000
89 -9.9453 2.00000
90 -9.8990 2.00000
91 -9.8686 2.00000
92 -9.8493 2.00000
93 -9.7761 2.00000
94 -9.7406 2.00000
95 -9.7154 2.00000
96 -9.6722 2.00000
97 -9.6382 2.00000
98 -9.6063 2.00000
99 -9.5649 2.00000
100 -9.5336 2.00000
101 -9.4805 2.00000
102 -9.4690 2.00000
103 -9.4177 2.00000
104 -9.3639 2.00000
105 -9.3209 2.00000
106 -9.3034 2.00000
107 -9.2519 2.00000
108 -9.2319 2.00000
109 -9.1691 2.00000
110 -9.1546 2.00000
111 -9.1264 2.00000
112 -9.1006 2.00000
113 -9.0590 2.00000
114 -9.0274 2.00000
115 -8.9524 2.00000
116 -8.9100 2.00000
117 -8.8634 2.00000
118 -8.8119 2.00000
119 -8.7624 2.00000
120 -8.7285 2.00000
121 -8.6841 2.00000
122 -8.6572 2.00000
123 -8.5963 2.00000
124 -8.5618 2.00000
125 -8.5302 2.00000
126 -8.4607 2.00000
127 -8.4518 2.00000
128 -8.3604 2.00000
129 -8.3388 2.00000
130 -8.2947 2.00000
131 -8.2517 2.00000
132 -8.1820 2.00000
133 -8.1527 2.00000
134 -8.1326 2.00000
135 -8.1178 2.00000
136 -8.0662 2.00000
137 -8.0113 2.00000
138 -7.9876 2.00000
139 -7.9535 2.00000
140 -7.8899 2.00000
141 -7.8613 2.00000
142 -7.8000 2.00000
143 -7.7739 2.00000
144 -7.7266 2.00000
145 -7.6905 2.00000
146 -7.6814 2.00000
147 -7.6218 2.00000
148 -7.6017 2.00000
149 -7.5846 2.00000
150 -7.5379 2.00000
151 -7.4978 2.00000
152 -7.4694 2.00000
153 -7.4330 2.00000
154 -7.4228 2.00000
155 -7.4132 2.00000
156 -7.3781 2.00000
157 -7.3535 2.00000
158 -7.3277 2.00000
159 -7.2981 2.00000
160 -7.2792 2.00000
161 -7.2360 2.00000
162 -7.1978 2.00000
163 -7.1727 2.00000
164 -7.1158 2.00000
165 -7.0881 2.00000
166 -7.0771 2.00000
167 -7.0487 2.00000
168 -7.0054 2.00000
169 -6.9945 2.00000
170 -6.9446 2.00000
171 -6.8970 2.00000
172 -6.8913 2.00000
173 -6.8747 2.00000
174 -6.8658 2.00000
175 -6.8613 2.00000
176 -6.8361 2.00000
177 -6.7808 2.00000
178 -6.7544 2.00000
179 -6.7034 2.00000
180 -6.6679 2.00000
181 -6.6494 2.00000
182 -6.5953 2.00000
183 -6.5596 2.00000
184 -6.5323 2.00000
185 -6.5211 2.00000
186 -6.4748 2.00000
187 -6.4547 2.00000
188 -6.4148 2.00000
189 -6.3849 2.00000
190 -6.3318 2.00000
191 -6.3154 2.00000
192 -6.2965 2.00000
193 -6.2543 2.00000
194 -6.2061 2.00000
195 -6.1890 2.00000
196 -6.0965 2.00000
197 -6.0844 2.00000
198 -6.0703 2.00000
199 -6.0426 2.00000
200 -6.0203 2.00000
201 -5.9619 2.00000
202 -5.9148 2.00000
203 -5.8638 2.00000
204 -5.8461 2.00000
205 -5.8089 2.00000
206 -5.7834 2.00000
207 -5.7555 2.00000
208 -5.7030 2.00000
209 -5.6802 2.00000
210 -5.6240 2.00000
211 -5.5811 2.00000
212 -5.5092 2.00000
213 -5.4833 2.00000
214 -5.4349 2.00000
215 -5.3820 2.00000
216 -5.3388 2.00000
217 -5.3136 2.00000
218 -5.2742 2.00000
219 -5.2150 2.00000
220 -5.1828 2.00000
221 -5.1520 2.00000
222 -5.1219 2.00000
223 -5.0946 2.00000
224 -5.0070 2.00000
225 -4.9956 2.00000
226 -4.9790 2.00000
227 -4.9429 2.00000
228 -4.9366 2.00000
229 -4.8852 2.00000
230 -4.7522 2.00000
231 -4.7058 2.00000
232 -4.6730 2.00000
233 -4.6416 2.00000
234 -4.5808 2.00000
235 -4.5586 2.00000
236 -4.5321 2.00000
237 -4.4584 2.00000
238 -4.4070 2.00000
239 -4.3528 2.00000
240 -4.3061 2.00000
241 -4.2259 2.00000
242 -4.1515 2.00000
243 -4.0951 2.00000
244 -4.0480 2.00000
245 -4.0129 2.00000
246 -3.9081 2.00000
247 -3.8976 2.00000
248 -3.8576 2.00000
249 -3.8409 2.00000
250 -3.8140 2.00000
251 -3.7706 2.00000
252 -3.7451 2.00000
253 -3.6891 2.00000
254 -3.6742 2.00000
255 -3.6032 2.00000
256 -3.5930 2.00000
257 -3.5149 2.00000
258 -3.4650 2.00000
259 -3.4229 2.00000
260 -3.3685 2.00000
261 -3.3402 2.00000
262 -3.3171 2.00000
263 -3.2318 2.00000
264 -3.1620 2.00000
265 -3.0812 2.00000
266 -2.9932 2.00000
267 -2.9195 2.00000
268 -2.8948 2.00000
269 -2.8353 2.00000
270 -2.7534 2.00001
271 -2.7355 2.00001
272 -2.7064 2.00003
273 -2.6848 2.00005
274 -2.6391 2.00019
275 -2.5770 2.00096
276 -2.5580 2.00152
277 -2.5249 2.00319
278 -2.4894 2.00660
279 -2.4772 2.00832
280 -2.4182 2.02226
281 -2.3945 2.03088
282 -2.3161 2.06477
283 -2.2456 2.05590
284 -2.2288 2.03719
285 -2.2063 1.99619
286 -2.1816 1.92663
287 -2.1452 1.77020
288 -2.0984 1.47444
289 -2.0399 1.00286
290 -2.0259 0.88419
291 -1.9835 0.54498
292 -1.9121 0.12757
293 -1.8375 -0.05240
294 -1.7458 -0.05800
295 -1.7289 -0.05042
296 -1.6772 -0.02794
297 -1.6311 -0.01391
298 -1.5429 -0.00249
299 -1.4691 -0.00042
300 -1.4372 -0.00017
301 -1.3816 -0.00003
302 -1.2974 -0.00000
303 -1.2809 -0.00000
304 -1.2040 -0.00000
305 -1.1425 -0.00000
306 -1.0781 -0.00000
307 -1.0103 -0.00000
308 -0.9159 -0.00000
309 -0.8135 -0.00000
310 -0.7058 -0.00000
311 -0.6670 -0.00000
312 -0.5969 -0.00000
313 -0.5396 -0.00000
314 -0.5017 -0.00000
315 -0.4347 -0.00000
316 -0.3704 -0.00000
317 -0.3052 -0.00000
318 -0.2523 -0.00000
319 -0.1990 -0.00000
320 -0.1545 -0.00000
321 -0.1130 -0.00000
322 -0.0604 -0.00000
323 -0.0115 -0.00000
324 0.0204 -0.00000
325 0.0752 -0.00000
326 0.1046 -0.00000
327 0.1442 -0.00000
328 0.1779 -0.00000
329 0.2046 -0.00000
330 0.2327 -0.00000
331 0.2772 -0.00000
332 0.3409 -0.00000
333 0.3625 -0.00000
334 0.4161 -0.00000
335 0.4389 -0.00000
336 0.4890 -0.00000
337 0.5179 -0.00000
338 0.5683 -0.00000
339 0.6495 -0.00000
340 0.6916 -0.00000
341 0.7062 -0.00000
342 0.7432 -0.00000
343 0.7675 -0.00000
344 0.7899 -0.00000
345 0.8299 -0.00000
346 0.8565 -0.00000
347 0.9116 -0.00000
348 0.9622 -0.00000
349 0.9790 -0.00000
350 1.0082 -0.00000
351 1.0547 -0.00000
352 1.0914 -0.00000
353 1.1229 -0.00000
354 1.1389 -0.00000
355 1.1907 -0.00000
356 1.2128 -0.00000
357 1.2339 -0.00000
358 1.2698 -0.00000
359 1.2845 -0.00000
360 1.3196 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0600 2.00000
2 -24.0233 2.00000
3 -23.8191 2.00000
4 -23.7578 2.00000
5 -23.6837 2.00000
6 -23.6414 2.00000
7 -23.6184 2.00000
8 -23.5632 2.00000
9 -23.5464 2.00000
10 -23.3970 2.00000
11 -23.3320 2.00000
12 -23.2480 2.00000
13 -23.1149 2.00000
14 -22.8427 2.00000
15 -22.8221 2.00000
16 -22.7496 2.00000
17 -22.6310 2.00000
18 -22.5868 2.00000
19 -22.4852 2.00000
20 -22.4436 2.00000
21 -22.3631 2.00000
22 -22.2235 2.00000
23 -22.1635 2.00000
24 -22.0824 2.00000
25 -21.9582 2.00000
26 -21.8608 2.00000
27 -21.6824 2.00000
28 -21.5814 2.00000
29 -21.4797 2.00000
30 -21.4491 2.00000
31 -21.3670 2.00000
32 -21.3003 2.00000
33 -20.9414 2.00000
34 -20.9287 2.00000
35 -20.7295 2.00000
36 -20.7266 2.00000
37 -20.6408 2.00000
38 -17.1002 2.00000
39 -14.9718 2.00000
40 -14.4750 2.00000
41 -13.1816 2.00000
42 -13.0899 2.00000
43 -12.8563 2.00000
44 -12.6881 2.00000
45 -12.5563 2.00000
46 -12.5145 2.00000
47 -12.4870 2.00000
48 -12.4215 2.00000
49 -12.3804 2.00000
50 -12.3588 2.00000
51 -12.2867 2.00000
52 -12.2380 2.00000
53 -12.1624 2.00000
54 -12.0350 2.00000
55 -11.8876 2.00000
56 -11.8178 2.00000
57 -11.8020 2.00000
58 -11.7600 2.00000
59 -11.6873 2.00000
60 -11.6476 2.00000
61 -11.5794 2.00000
62 -11.5027 2.00000
63 -11.4573 2.00000
64 -11.3645 2.00000
65 -11.2955 2.00000
66 -11.2129 2.00000
67 -11.1882 2.00000
68 -11.1627 2.00000
69 -11.0928 2.00000
70 -11.0395 2.00000
71 -10.9745 2.00000
72 -10.9234 2.00000
73 -10.8334 2.00000
74 -10.7838 2.00000
75 -10.7033 2.00000
76 -10.6245 2.00000
77 -10.5482 2.00000
78 -10.4796 2.00000
79 -10.4171 2.00000
80 -10.3373 2.00000
81 -10.2866 2.00000
82 -10.2286 2.00000
83 -10.1367 2.00000
84 -10.1121 2.00000
85 -10.0816 2.00000
86 -10.0392 2.00000
87 -9.9931 2.00000
88 -9.9719 2.00000
89 -9.9110 2.00000
90 -9.8799 2.00000
91 -9.8293 2.00000
92 -9.8223 2.00000
93 -9.7604 2.00000
94 -9.7406 2.00000
95 -9.6872 2.00000
96 -9.6472 2.00000
97 -9.6248 2.00000
98 -9.5804 2.00000
99 -9.5346 2.00000
100 -9.4963 2.00000
101 -9.4641 2.00000
102 -9.4408 2.00000
103 -9.3896 2.00000
104 -9.3638 2.00000
105 -9.3283 2.00000
106 -9.3174 2.00000
107 -9.2483 2.00000
108 -9.2136 2.00000
109 -9.1645 2.00000
110 -9.1412 2.00000
111 -9.1247 2.00000
112 -9.0778 2.00000
113 -9.0271 2.00000
114 -9.0048 2.00000
115 -8.9791 2.00000
116 -8.8856 2.00000
117 -8.8631 2.00000
118 -8.8230 2.00000
119 -8.7688 2.00000
120 -8.7159 2.00000
121 -8.6711 2.00000
122 -8.6395 2.00000
123 -8.6107 2.00000
124 -8.5585 2.00000
125 -8.5305 2.00000
126 -8.5166 2.00000
127 -8.4340 2.00000
128 -8.3902 2.00000
129 -8.3807 2.00000
130 -8.3522 2.00000
131 -8.2946 2.00000
132 -8.2380 2.00000
133 -8.1952 2.00000
134 -8.1762 2.00000
135 -8.1525 2.00000
136 -8.0960 2.00000
137 -8.0451 2.00000
138 -7.9852 2.00000
139 -7.9601 2.00000
140 -7.9406 2.00000
141 -7.9063 2.00000
142 -7.8680 2.00000
143 -7.8393 2.00000
144 -7.7838 2.00000
145 -7.7677 2.00000
146 -7.7436 2.00000
147 -7.7011 2.00000
148 -7.6457 2.00000
149 -7.5644 2.00000
150 -7.5437 2.00000
151 -7.5219 2.00000
152 -7.4962 2.00000
153 -7.4431 2.00000
154 -7.4163 2.00000
155 -7.3916 2.00000
156 -7.3779 2.00000
157 -7.3473 2.00000
158 -7.3171 2.00000
159 -7.2677 2.00000
160 -7.2403 2.00000
161 -7.2079 2.00000
162 -7.1698 2.00000
163 -7.1407 2.00000
164 -7.1016 2.00000
165 -7.0798 2.00000
166 -7.0675 2.00000
167 -7.0116 2.00000
168 -6.9786 2.00000
169 -6.9310 2.00000
170 -6.9132 2.00000
171 -6.8913 2.00000
172 -6.8747 2.00000
173 -6.8671 2.00000
174 -6.8658 2.00000
175 -6.8254 2.00000
176 -6.8020 2.00000
177 -6.7930 2.00000
178 -6.7538 2.00000
179 -6.6957 2.00000
180 -6.6708 2.00000
181 -6.5880 2.00000
182 -6.5668 2.00000
183 -6.5392 2.00000
184 -6.5244 2.00000
185 -6.4927 2.00000
186 -6.4731 2.00000
187 -6.4345 2.00000
188 -6.3803 2.00000
189 -6.3556 2.00000
190 -6.3362 2.00000
191 -6.3004 2.00000
192 -6.2742 2.00000
193 -6.2106 2.00000
194 -6.1596 2.00000
195 -6.1027 2.00000
196 -6.0776 2.00000
197 -6.0501 2.00000
198 -6.0222 2.00000
199 -5.9948 2.00000
200 -5.9736 2.00000
201 -5.9227 2.00000
202 -5.8925 2.00000
203 -5.8588 2.00000
204 -5.8395 2.00000
205 -5.8267 2.00000
206 -5.8040 2.00000
207 -5.7931 2.00000
208 -5.7375 2.00000
209 -5.7159 2.00000
210 -5.6733 2.00000
211 -5.6197 2.00000
212 -5.5903 2.00000
213 -5.5466 2.00000
214 -5.5113 2.00000
215 -5.4801 2.00000
216 -5.4418 2.00000
217 -5.3513 2.00000
218 -5.3307 2.00000
219 -5.2494 2.00000
220 -5.1999 2.00000
221 -5.1443 2.00000
222 -5.0958 2.00000
223 -5.0838 2.00000
224 -5.0219 2.00000
225 -4.9914 2.00000
226 -4.9500 2.00000
227 -4.7992 2.00000
228 -4.6729 2.00000
229 -4.6632 2.00000
230 -4.6477 2.00000
231 -4.6234 2.00000
232 -4.5725 2.00000
233 -4.5111 2.00000
234 -4.4892 2.00000
235 -4.4549 2.00000
236 -4.4368 2.00000
237 -4.4188 2.00000
238 -4.3682 2.00000
239 -4.3253 2.00000
240 -4.2878 2.00000
241 -4.2755 2.00000
242 -4.2246 2.00000
243 -4.2077 2.00000
244 -4.1719 2.00000
245 -4.1452 2.00000
246 -4.0964 2.00000
247 -4.0329 2.00000
248 -4.0065 2.00000
249 -3.9644 2.00000
250 -3.9542 2.00000
251 -3.9048 2.00000
252 -3.8551 2.00000
253 -3.7634 2.00000
254 -3.7048 2.00000
255 -3.6512 2.00000
256 -3.6001 2.00000
257 -3.5600 2.00000
258 -3.4852 2.00000
259 -3.4190 2.00000
260 -3.4113 2.00000
261 -3.3446 2.00000
262 -3.2759 2.00000
263 -3.1592 2.00000
264 -3.1270 2.00000
265 -2.9967 2.00000
266 -2.9805 2.00000
267 -2.9248 2.00000
268 -2.8451 2.00000
269 -2.7921 2.00000
270 -2.7624 2.00000
271 -2.6903 2.00004
272 -2.6833 2.00005
273 -2.6313 2.00024
274 -2.6047 2.00048
275 -2.5643 2.00131
276 -2.5442 2.00209
277 -2.5072 2.00463
278 -2.4863 2.00701
279 -2.4395 2.01602
280 -2.4212 2.02129
281 -2.4075 2.02593
282 -2.3729 2.04005
283 -2.3429 2.05382
284 -2.3035 2.06850
285 -2.2865 2.07089
286 -2.2605 2.06570
287 -2.2495 2.05903
288 -2.1773 1.91166
289 -2.0890 1.40450
290 -2.0642 1.20662
291 -1.9564 0.35873
292 -1.7840 -0.07010
293 -1.7726 -0.06771
294 -1.6988 -0.03675
295 -1.6209 -0.01168
296 -1.5631 -0.00385
297 -1.5353 -0.00210
298 -1.5021 -0.00096
299 -1.4572 -0.00030
300 -1.3844 -0.00004
301 -1.3125 -0.00000
302 -1.2478 -0.00000
303 -1.1589 -0.00000
304 -1.1267 -0.00000
305 -1.0581 -0.00000
306 -1.0144 -0.00000
307 -0.9506 -0.00000
308 -0.9023 -0.00000
309 -0.8572 -0.00000
310 -0.8029 -0.00000
311 -0.7491 -0.00000
312 -0.7126 -0.00000
313 -0.6424 -0.00000
314 -0.5599 -0.00000
315 -0.4618 -0.00000
316 -0.3942 -0.00000
317 -0.3720 -0.00000
318 -0.3240 -0.00000
319 -0.2697 -0.00000
320 -0.2182 -0.00000
321 -0.1718 -0.00000
322 -0.1191 -0.00000
323 -0.0836 -0.00000
324 -0.0298 -0.00000
325 0.1045 -0.00000
326 0.1240 -0.00000
327 0.1919 -0.00000
328 0.2233 -0.00000
329 0.2439 -0.00000
330 0.2675 -0.00000
331 0.2938 -0.00000
332 0.3376 -0.00000
333 0.3669 -0.00000
334 0.4005 -0.00000
335 0.4335 -0.00000
336 0.4533 -0.00000
337 0.4994 -0.00000
338 0.5325 -0.00000
339 0.5624 -0.00000
340 0.6101 -0.00000
341 0.6814 -0.00000
342 0.6945 -0.00000
343 0.7323 -0.00000
344 0.7554 -0.00000
345 0.7966 -0.00000
346 0.8555 -0.00000
347 0.8676 -0.00000
348 0.9283 -0.00000
349 0.9719 -0.00000
350 1.0080 -0.00000
351 1.0273 -0.00000
352 1.0479 -0.00000
353 1.1067 -0.00000
354 1.1350 -0.00000
355 1.1839 -0.00000
356 1.2339 -0.00000
357 1.2448 -0.00000
358 1.2728 -0.00000
359 1.3012 -0.00000
360 1.3258 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0591 2.00000
2 -24.0218 2.00000
3 -23.8156 2.00000
4 -23.7591 2.00000
5 -23.6842 2.00000
6 -23.6618 2.00000
7 -23.6210 2.00000
8 -23.5656 2.00000
9 -23.5314 2.00000
10 -23.3947 2.00000
11 -23.3210 2.00000
12 -23.2483 2.00000
13 -23.1170 2.00000
14 -22.8448 2.00000
15 -22.8234 2.00000
16 -22.7527 2.00000
17 -22.6417 2.00000
18 -22.5675 2.00000
19 -22.4922 2.00000
20 -22.4423 2.00000
21 -22.3627 2.00000
22 -22.2240 2.00000
23 -22.1634 2.00000
24 -22.0836 2.00000
25 -21.9586 2.00000
26 -21.8609 2.00000
27 -21.6823 2.00000
28 -21.5813 2.00000
29 -21.4797 2.00000
30 -21.4487 2.00000
31 -21.3676 2.00000
32 -21.2990 2.00000
33 -20.9414 2.00000
34 -20.9284 2.00000
35 -20.7293 2.00000
36 -20.7268 2.00000
37 -20.6410 2.00000
38 -17.1002 2.00000
39 -14.9718 2.00000
40 -14.4750 2.00000
41 -13.0963 2.00000
42 -13.0453 2.00000
43 -12.9035 2.00000
44 -12.7576 2.00000
45 -12.7200 2.00000
46 -12.6784 2.00000
47 -12.5957 2.00000
48 -12.4418 2.00000
49 -12.2629 2.00000
50 -12.2193 2.00000
51 -12.1394 2.00000
52 -12.1088 2.00000
53 -12.0806 2.00000
54 -11.9821 2.00000
55 -11.9227 2.00000
56 -11.8621 2.00000
57 -11.8241 2.00000
58 -11.7314 2.00000
59 -11.6769 2.00000
60 -11.6002 2.00000
61 -11.5737 2.00000
62 -11.5221 2.00000
63 -11.4751 2.00000
64 -11.4085 2.00000
65 -11.3686 2.00000
66 -11.2482 2.00000
67 -11.2285 2.00000
68 -11.1645 2.00000
69 -11.1280 2.00000
70 -11.0406 2.00000
71 -10.9619 2.00000
72 -10.9095 2.00000
73 -10.8176 2.00000
74 -10.7574 2.00000
75 -10.7301 2.00000
76 -10.6238 2.00000
77 -10.5423 2.00000
78 -10.4620 2.00000
79 -10.3733 2.00000
80 -10.2825 2.00000
81 -10.2622 2.00000
82 -10.1940 2.00000
83 -10.1619 2.00000
84 -10.1128 2.00000
85 -10.0975 2.00000
86 -10.0420 2.00000
87 -10.0169 2.00000
88 -10.0011 2.00000
89 -9.9428 2.00000
90 -9.9092 2.00000
91 -9.8737 2.00000
92 -9.8255 2.00000
93 -9.7992 2.00000
94 -9.7445 2.00000
95 -9.6954 2.00000
96 -9.6589 2.00000
97 -9.6432 2.00000
98 -9.5877 2.00000
99 -9.5480 2.00000
100 -9.5141 2.00000
101 -9.4831 2.00000
102 -9.4746 2.00000
103 -9.4411 2.00000
104 -9.3681 2.00000
105 -9.3169 2.00000
106 -9.2958 2.00000
107 -9.2515 2.00000
108 -9.2222 2.00000
109 -9.1697 2.00000
110 -9.1392 2.00000
111 -9.1120 2.00000
112 -9.0839 2.00000
113 -9.0610 2.00000
114 -9.0335 2.00000
115 -8.9562 2.00000
116 -8.9304 2.00000
117 -8.8942 2.00000
118 -8.7996 2.00000
119 -8.7594 2.00000
120 -8.7309 2.00000
121 -8.6794 2.00000
122 -8.6494 2.00000
123 -8.6053 2.00000
124 -8.5388 2.00000
125 -8.4991 2.00000
126 -8.4705 2.00000
127 -8.4463 2.00000
128 -8.3565 2.00000
129 -8.3422 2.00000
130 -8.3196 2.00000
131 -8.2722 2.00000
132 -8.2360 2.00000
133 -8.1613 2.00000
134 -8.1309 2.00000
135 -8.0941 2.00000
136 -8.0508 2.00000
137 -7.9945 2.00000
138 -7.9701 2.00000
139 -7.9212 2.00000
140 -7.8922 2.00000
141 -7.8676 2.00000
142 -7.8278 2.00000
143 -7.8079 2.00000
144 -7.7508 2.00000
145 -7.6955 2.00000
146 -7.6223 2.00000
147 -7.6185 2.00000
148 -7.5932 2.00000
149 -7.5656 2.00000
150 -7.5218 2.00000
151 -7.5096 2.00000
152 -7.4715 2.00000
153 -7.4436 2.00000
154 -7.4306 2.00000
155 -7.3996 2.00000
156 -7.3805 2.00000
157 -7.3679 2.00000
158 -7.3315 2.00000
159 -7.2967 2.00000
160 -7.2659 2.00000
161 -7.2398 2.00000
162 -7.2040 2.00000
163 -7.1799 2.00000
164 -7.1332 2.00000
165 -7.0987 2.00000
166 -7.0792 2.00000
167 -7.0348 2.00000
168 -6.9923 2.00000
169 -6.9629 2.00000
170 -6.9354 2.00000
171 -6.9153 2.00000
172 -6.8913 2.00000
173 -6.8746 2.00000
174 -6.8658 2.00000
175 -6.8478 2.00000
176 -6.8369 2.00000
177 -6.7790 2.00000
178 -6.7377 2.00000
179 -6.7139 2.00000
180 -6.6581 2.00000
181 -6.6402 2.00000
182 -6.6252 2.00000
183 -6.6058 2.00000
184 -6.5585 2.00000
185 -6.5408 2.00000
186 -6.4950 2.00000
187 -6.4648 2.00000
188 -6.4212 2.00000
189 -6.3864 2.00000
190 -6.3445 2.00000
191 -6.3111 2.00000
192 -6.2610 2.00000
193 -6.2452 2.00000
194 -6.2043 2.00000
195 -6.1799 2.00000
196 -6.1094 2.00000
197 -6.0883 2.00000
198 -6.0369 2.00000
199 -6.0272 2.00000
200 -6.0052 2.00000
201 -5.9777 2.00000
202 -5.9182 2.00000
203 -5.8584 2.00000
204 -5.8460 2.00000
205 -5.8037 2.00000
206 -5.7780 2.00000
207 -5.7614 2.00000
208 -5.7187 2.00000
209 -5.7045 2.00000
210 -5.6549 2.00000
211 -5.6127 2.00000
212 -5.5461 2.00000
213 -5.4961 2.00000
214 -5.4276 2.00000
215 -5.3602 2.00000
216 -5.3274 2.00000
217 -5.3094 2.00000
218 -5.2256 2.00000
219 -5.2061 2.00000
220 -5.1632 2.00000
221 -5.1364 2.00000
222 -5.1226 2.00000
223 -5.0689 2.00000
224 -5.0535 2.00000
225 -5.0109 2.00000
226 -4.9617 2.00000
227 -4.9167 2.00000
228 -4.8579 2.00000
229 -4.7924 2.00000
230 -4.7116 2.00000
231 -4.6919 2.00000
232 -4.6724 2.00000
233 -4.6316 2.00000
234 -4.5747 2.00000
235 -4.5051 2.00000
236 -4.4813 2.00000
237 -4.4520 2.00000
238 -4.3903 2.00000
239 -4.3619 2.00000
240 -4.3069 2.00000
241 -4.2546 2.00000
242 -4.2223 2.00000
243 -4.1446 2.00000
244 -4.1051 2.00000
245 -4.0662 2.00000
246 -4.0033 2.00000
247 -3.9909 2.00000
248 -3.9560 2.00000
249 -3.9055 2.00000
250 -3.8466 2.00000
251 -3.8044 2.00000
252 -3.7429 2.00000
253 -3.7061 2.00000
254 -3.6420 2.00000
255 -3.6150 2.00000
256 -3.5230 2.00000
257 -3.4560 2.00000
258 -3.4242 2.00000
259 -3.3932 2.00000
260 -3.3645 2.00000
261 -3.3057 2.00000
262 -3.2643 2.00000
263 -3.2082 2.00000
264 -3.1559 2.00000
265 -3.0430 2.00000
266 -2.9971 2.00000
267 -2.9505 2.00000
268 -2.9030 2.00000
269 -2.8541 2.00000
270 -2.8017 2.00000
271 -2.7404 2.00001
272 -2.6738 2.00007
273 -2.6459 2.00016
274 -2.6234 2.00029
275 -2.5758 2.00099
276 -2.5488 2.00188
277 -2.5203 2.00353
278 -2.4962 2.00578
279 -2.4510 2.01324
280 -2.4193 2.02188
281 -2.3975 2.02967
282 -2.3358 2.05699
283 -2.3097 2.06682
284 -2.2531 2.06157
285 -2.2357 2.04591
286 -2.1714 1.88965
287 -2.1320 1.69679
288 -2.1100 1.55690
289 -2.0431 1.02917
290 -2.0134 0.78070
291 -1.9742 0.47802
292 -1.9467 0.30010
293 -1.9104 0.12068
294 -1.7543 -0.06153
295 -1.7029 -0.03855
296 -1.6645 -0.02340
297 -1.5384 -0.00225
298 -1.5051 -0.00104
299 -1.4220 -0.00011
300 -1.3714 -0.00002
301 -1.3141 -0.00000
302 -1.2720 -0.00000
303 -1.2259 -0.00000
304 -1.1673 -0.00000
305 -1.1541 -0.00000
306 -1.0788 -0.00000
307 -1.0311 -0.00000
308 -0.9257 -0.00000
309 -0.8466 -0.00000
310 -0.7811 -0.00000
311 -0.7154 -0.00000
312 -0.6733 -0.00000
313 -0.5758 -0.00000
314 -0.5032 -0.00000
315 -0.4561 -0.00000
316 -0.3307 -0.00000
317 -0.2852 -0.00000
318 -0.2339 -0.00000
319 -0.2090 -0.00000
320 -0.1719 -0.00000
321 -0.0790 -0.00000
322 -0.0551 -0.00000
323 -0.0208 -0.00000
324 0.0223 -0.00000
325 0.0929 -0.00000
326 0.1281 -0.00000
327 0.1503 -0.00000
328 0.2146 -0.00000
329 0.2260 -0.00000
330 0.2616 -0.00000
331 0.3222 -0.00000
332 0.3619 -0.00000
333 0.4013 -0.00000
334 0.4260 -0.00000
335 0.4812 -0.00000
336 0.5258 -0.00000
337 0.5568 -0.00000
338 0.5882 -0.00000
339 0.6148 -0.00000
340 0.6426 -0.00000
341 0.6572 -0.00000
342 0.6960 -0.00000
343 0.7162 -0.00000
344 0.7414 -0.00000
345 0.7673 -0.00000
346 0.8132 -0.00000
347 0.8643 -0.00000
348 0.8931 -0.00000
349 0.9232 -0.00000
350 0.9674 -0.00000
351 1.0052 -0.00000
352 1.0225 -0.00000
353 1.0787 -0.00000
354 1.0837 -0.00000
355 1.1544 -0.00000
356 1.1743 -0.00000
357 1.1787 -0.00000
358 1.2233 -0.00000
359 1.2671 -0.00000
360 1.2995 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0591 2.00000
2 -24.0217 2.00000
3 -23.8153 2.00000
4 -23.7601 2.00000
5 -23.6854 2.00000
6 -23.6547 2.00000
7 -23.6280 2.00000
8 -23.5623 2.00000
9 -23.5347 2.00000
10 -23.3886 2.00000
11 -23.3259 2.00000
12 -23.2487 2.00000
13 -23.1161 2.00000
14 -22.8455 2.00000
15 -22.8217 2.00000
16 -22.7544 2.00000
17 -22.6408 2.00000
18 -22.5681 2.00000
19 -22.4915 2.00000
20 -22.4427 2.00000
21 -22.3627 2.00000
22 -22.2239 2.00000
23 -22.1634 2.00000
24 -22.0837 2.00000
25 -21.9586 2.00000
26 -21.8609 2.00000
27 -21.6823 2.00000
28 -21.5814 2.00000
29 -21.4797 2.00000
30 -21.4487 2.00000
31 -21.3676 2.00000
32 -21.2990 2.00000
33 -20.9414 2.00000
34 -20.9284 2.00000
35 -20.7293 2.00000
36 -20.7268 2.00000
37 -20.6410 2.00000
38 -17.1002 2.00000
39 -14.9718 2.00000
40 -14.4750 2.00000
41 -13.1208 2.00000
42 -12.9798 2.00000
43 -12.9146 2.00000
44 -12.8187 2.00000
45 -12.7787 2.00000
46 -12.6274 2.00000
47 -12.5120 2.00000
48 -12.4191 2.00000
49 -12.3487 2.00000
50 -12.2190 2.00000
51 -12.1546 2.00000
52 -12.1056 2.00000
53 -12.0692 2.00000
54 -11.9513 2.00000
55 -11.9189 2.00000
56 -11.8560 2.00000
57 -11.8191 2.00000
58 -11.7686 2.00000
59 -11.6960 2.00000
60 -11.6252 2.00000
61 -11.5676 2.00000
62 -11.4927 2.00000
63 -11.4533 2.00000
64 -11.3820 2.00000
65 -11.3314 2.00000
66 -11.2501 2.00000
67 -11.2377 2.00000
68 -11.1903 2.00000
69 -11.1587 2.00000
70 -11.0987 2.00000
71 -11.0166 2.00000
72 -10.8437 2.00000
73 -10.8045 2.00000
74 -10.7108 2.00000
75 -10.6457 2.00000
76 -10.5939 2.00000
77 -10.5435 2.00000
78 -10.5196 2.00000
79 -10.4234 2.00000
80 -10.3090 2.00000
81 -10.2770 2.00000
82 -10.2142 2.00000
83 -10.1589 2.00000
84 -10.1307 2.00000
85 -10.0926 2.00000
86 -10.0563 2.00000
87 -10.0312 2.00000
88 -9.9917 2.00000
89 -9.9416 2.00000
90 -9.8742 2.00000
91 -9.8515 2.00000
92 -9.8347 2.00000
93 -9.7816 2.00000
94 -9.7324 2.00000
95 -9.7096 2.00000
96 -9.6722 2.00000
97 -9.6142 2.00000
98 -9.5835 2.00000
99 -9.5575 2.00000
100 -9.5046 2.00000
101 -9.4791 2.00000
102 -9.4696 2.00000
103 -9.4263 2.00000
104 -9.3912 2.00000
105 -9.3085 2.00000
106 -9.2871 2.00000
107 -9.2566 2.00000
108 -9.2329 2.00000
109 -9.1677 2.00000
110 -9.1496 2.00000
111 -9.1223 2.00000
112 -9.0902 2.00000
113 -9.0530 2.00000
114 -8.9978 2.00000
115 -8.9628 2.00000
116 -8.9208 2.00000
117 -8.8825 2.00000
118 -8.8289 2.00000
119 -8.7855 2.00000
120 -8.7328 2.00000
121 -8.6728 2.00000
122 -8.6560 2.00000
123 -8.6059 2.00000
124 -8.5637 2.00000
125 -8.5251 2.00000
126 -8.4501 2.00000
127 -8.4183 2.00000
128 -8.3539 2.00000
129 -8.3408 2.00000
130 -8.2898 2.00000
131 -8.2642 2.00000
132 -8.2187 2.00000
133 -8.1909 2.00000
134 -8.1282 2.00000
135 -8.0999 2.00000
136 -8.0824 2.00000
137 -8.0162 2.00000
138 -7.9585 2.00000
139 -7.9312 2.00000
140 -7.8842 2.00000
141 -7.8621 2.00000
142 -7.8111 2.00000
143 -7.7815 2.00000
144 -7.7309 2.00000
145 -7.7068 2.00000
146 -7.6694 2.00000
147 -7.6163 2.00000
148 -7.6038 2.00000
149 -7.5563 2.00000
150 -7.5407 2.00000
151 -7.5029 2.00000
152 -7.4594 2.00000
153 -7.4442 2.00000
154 -7.4193 2.00000
155 -7.3963 2.00000
156 -7.3697 2.00000
157 -7.3540 2.00000
158 -7.3214 2.00000
159 -7.2897 2.00000
160 -7.2719 2.00000
161 -7.2341 2.00000
162 -7.2174 2.00000
163 -7.1908 2.00000
164 -7.1372 2.00000
165 -7.0895 2.00000
166 -7.0551 2.00000
167 -7.0406 2.00000
168 -7.0236 2.00000
169 -6.9916 2.00000
170 -6.9345 2.00000
171 -6.9044 2.00000
172 -6.8913 2.00000
173 -6.8746 2.00000
174 -6.8658 2.00000
175 -6.8476 2.00000
176 -6.8245 2.00000
177 -6.7863 2.00000
178 -6.7470 2.00000
179 -6.7008 2.00000
180 -6.6866 2.00000
181 -6.6351 2.00000
182 -6.6042 2.00000
183 -6.5787 2.00000
184 -6.5589 2.00000
185 -6.5288 2.00000
186 -6.5017 2.00000
187 -6.4711 2.00000
188 -6.4228 2.00000
189 -6.3932 2.00000
190 -6.3541 2.00000
191 -6.3039 2.00000
192 -6.3012 2.00000
193 -6.2505 2.00000
194 -6.1902 2.00000
195 -6.1753 2.00000
196 -6.1024 2.00000
197 -6.0764 2.00000
198 -6.0515 2.00000
199 -6.0291 2.00000
200 -6.0180 2.00000
201 -5.9346 2.00000
202 -5.9005 2.00000
203 -5.8801 2.00000
204 -5.8504 2.00000
205 -5.8084 2.00000
206 -5.7773 2.00000
207 -5.7609 2.00000
208 -5.7160 2.00000
209 -5.6943 2.00000
210 -5.6767 2.00000
211 -5.6163 2.00000
212 -5.5592 2.00000
213 -5.4985 2.00000
214 -5.4423 2.00000
215 -5.3541 2.00000
216 -5.3342 2.00000
217 -5.2859 2.00000
218 -5.2308 2.00000
219 -5.2085 2.00000
220 -5.1670 2.00000
221 -5.1277 2.00000
222 -5.0959 2.00000
223 -5.0517 2.00000
224 -5.0119 2.00000
225 -4.9955 2.00000
226 -4.9765 2.00000
227 -4.9502 2.00000
228 -4.8292 2.00000
229 -4.7687 2.00000
230 -4.7354 2.00000
231 -4.7063 2.00000
232 -4.6506 2.00000
233 -4.6100 2.00000
234 -4.5632 2.00000
235 -4.5441 2.00000
236 -4.5129 2.00000
237 -4.4542 2.00000
238 -4.4262 2.00000
239 -4.3772 2.00000
240 -4.3456 2.00000
241 -4.2881 2.00000
242 -4.2325 2.00000
243 -4.2147 2.00000
244 -4.0906 2.00000
245 -4.0517 2.00000
246 -3.9981 2.00000
247 -3.9611 2.00000
248 -3.9052 2.00000
249 -3.8591 2.00000
250 -3.8393 2.00000
251 -3.7589 2.00000
252 -3.7238 2.00000
253 -3.6976 2.00000
254 -3.6664 2.00000
255 -3.5818 2.00000
256 -3.5310 2.00000
257 -3.4611 2.00000
258 -3.4512 2.00000
259 -3.3832 2.00000
260 -3.3709 2.00000
261 -3.3312 2.00000
262 -3.3051 2.00000
263 -3.1845 2.00000
264 -3.0978 2.00000
265 -3.0873 2.00000
266 -2.9850 2.00000
267 -2.9617 2.00000
268 -2.9323 2.00000
269 -2.8336 2.00000
270 -2.7798 2.00000
271 -2.7391 2.00001
272 -2.6855 2.00005
273 -2.6558 2.00012
274 -2.6194 2.00032
275 -2.5845 2.00080
276 -2.5662 2.00125
277 -2.5307 2.00282
278 -2.4986 2.00550
279 -2.4720 2.00915
280 -2.4256 2.01990
281 -2.3602 2.04585
282 -2.3239 2.06192
283 -2.2835 2.07091
284 -2.2471 2.05720
285 -2.2259 2.03290
286 -2.2036 1.98992
287 -2.1767 1.90923
288 -2.0714 1.26551
289 -2.0654 1.21652
290 -2.0264 0.88836
291 -1.9660 0.42115
292 -1.8568 -0.02751
293 -1.8150 -0.06726
294 -1.7959 -0.07090
295 -1.7390 -0.05503
296 -1.6643 -0.02335
297 -1.5930 -0.00702
298 -1.5196 -0.00147
299 -1.4796 -0.00055
300 -1.4187 -0.00010
301 -1.3885 -0.00004
302 -1.2569 -0.00000
303 -1.2290 -0.00000
304 -1.1656 -0.00000
305 -1.0820 -0.00000
306 -1.0389 -0.00000
307 -1.0189 -0.00000
308 -0.8988 -0.00000
309 -0.8378 -0.00000
310 -0.7899 -0.00000
311 -0.6839 -0.00000
312 -0.6424 -0.00000
313 -0.5722 -0.00000
314 -0.5246 -0.00000
315 -0.4149 -0.00000
316 -0.3448 -0.00000
317 -0.3159 -0.00000
318 -0.2388 -0.00000
319 -0.1980 -0.00000
320 -0.1728 -0.00000
321 -0.1076 -0.00000
322 -0.0574 -0.00000
323 -0.0225 -0.00000
324 0.0418 -0.00000
325 0.1076 -0.00000
326 0.1415 -0.00000
327 0.1825 -0.00000
328 0.2012 -0.00000
329 0.2264 -0.00000
330 0.2443 -0.00000
331 0.2989 -0.00000
332 0.3353 -0.00000
333 0.4019 -0.00000
334 0.4100 -0.00000
335 0.4358 -0.00000
336 0.4858 -0.00000
337 0.4982 -0.00000
338 0.5785 -0.00000
339 0.6195 -0.00000
340 0.6637 -0.00000
341 0.6941 -0.00000
342 0.7113 -0.00000
343 0.7457 -0.00000
344 0.7821 -0.00000
345 0.7988 -0.00000
346 0.8404 -0.00000
347 0.8678 -0.00000
348 0.8938 -0.00000
349 0.9553 -0.00000
350 0.9670 -0.00000
351 0.9934 -0.00000
352 1.0180 -0.00000
353 1.0681 -0.00000
354 1.0836 -0.00000
355 1.1135 -0.00000
356 1.1525 -0.00000
357 1.1957 -0.00000
358 1.2449 -0.00000
359 1.2710 -0.00000
360 1.2972 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.497 27.208 0.003 0.022 0.002 0.004 0.042 0.004
27.208 37.975 0.003 0.031 0.003 0.006 0.059 0.006
0.003 0.003 4.330 0.000 -0.002 8.078 0.001 -0.003
0.022 0.031 0.000 4.329 0.000 0.001 8.076 0.000
0.002 0.003 -0.002 0.000 4.326 -0.003 0.000 8.070
0.004 0.006 8.078 0.001 -0.003 15.078 0.002 -0.006
0.042 0.059 0.001 8.076 0.000 0.002 15.075 0.000
0.004 0.006 -0.003 0.000 8.070 -0.006 0.000 15.064
total augmentation occupancy for first ion, spin component: 1
6.815 -3.146 -0.966 1.738 -0.020 0.363 -0.666 0.008
-3.146 1.777 0.669 -1.391 0.028 -0.219 0.470 -0.007
-0.966 0.669 2.814 -0.395 -0.397 -0.785 0.124 0.228
1.738 -1.391 -0.395 3.818 -0.278 0.116 -1.111 0.124
-0.020 0.028 -0.397 -0.278 3.298 0.230 0.128 -0.821
0.363 -0.219 -0.785 0.116 0.230 0.241 -0.039 -0.092
-0.666 0.470 0.124 -1.111 0.128 -0.039 0.345 -0.047
0.008 -0.007 0.228 0.124 -0.821 -0.092 -0.047 0.231
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 183568.89708182284.39955************ -67.04543 -15.64866 12.49931
Hartree187871.09951186873.71429************ -115.18880 -9.68954 81.60230
E(xc) -2231.84136 -2228.28401 -2228.65170 -1.47363 -0.00089 0.12140
Local ************************369267.84781 128.92091 25.76923 -107.74177
n-local 2007.90951 1888.67168 1934.18617 40.42930 -1.40946 -4.59225
augment -164.17424 -152.02138 -168.99043 -4.93247 0.22673 1.09623
Kinetic 7491.62491 7389.97174 7449.56140 28.36862 2.81795 26.64438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5760678 -23.5854587 10.0688374 9.0784971 2.0653633 9.6296146
in kB -1.3424028 -4.8146077 2.0553979 1.8532352 0.4216121 1.9657373
external PRESSURE = -1.3672042 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.467E+01 -.525E+02 0.174E+03 0.442E+01 0.516E+02 -.181E+03 -.516E+00 0.119E+00 0.653E+01 -.838E-03 0.354E-02 0.142E-02
-.257E+02 0.159E+02 0.160E+03 0.250E+02 -.149E+02 -.168E+03 0.368E+00 -.130E+01 0.684E+01 0.104E-02 0.103E-01 0.337E-02
0.185E+01 -.483E+01 0.411E+03 -.177E+01 0.483E+01 -.412E+03 -.454E-01 -.504E-01 0.164E+01 0.210E-03 -.722E-03 0.101E-02
0.271E+01 -.307E+01 0.412E+03 -.277E+01 0.333E+01 -.414E+03 0.127E+00 -.840E-01 0.130E+01 0.172E-03 0.378E-03 0.141E-02
-.580E+00 0.186E+01 0.294E+03 0.106E+01 -.170E+01 -.294E+03 -.148E+00 -.634E+00 -.334E+00 -.378E-03 0.355E-02 0.245E-02
0.890E+01 -.129E+02 0.165E+03 -.995E+01 0.150E+02 -.172E+03 0.133E+01 -.371E+01 0.652E+01 0.105E-02 -.402E-02 0.832E-03
0.132E+01 -.307E+01 0.519E+03 -.139E+01 0.304E+01 -.522E+03 0.810E-01 0.284E-01 0.255E+01 0.402E-03 -.382E-03 -.962E-03
0.131E+02 -.663E+02 0.189E+03 -.128E+02 0.654E+02 -.196E+03 0.172E-01 0.873E+00 0.589E+01 0.210E-02 -.697E-02 0.102E-01
-.642E+01 -.168E+01 0.427E+03 0.640E+01 0.150E+01 -.428E+03 0.140E+00 0.290E+00 0.155E+01 -.607E-03 -.500E-02 0.841E-03
0.306E+01 -.409E+01 0.417E+03 -.288E+01 0.392E+01 -.418E+03 -.144E+00 0.223E+00 0.115E+01 0.887E-03 -.446E-02 0.119E-02
-.342E+01 -.106E+02 0.292E+03 0.225E+01 0.991E+01 -.292E+03 0.111E+01 0.390E+00 -.665E-01 0.779E-03 -.336E-02 0.263E-02
0.547E+01 -.572E+01 0.184E+03 -.493E+01 0.435E+01 -.190E+03 -.109E+01 0.165E+01 0.347E+01 -.172E-02 -.334E-03 -.100E-02
-.159E+01 -.233E+01 0.525E+03 0.188E+01 0.206E+01 -.527E+03 -.210E+00 0.146E+00 0.237E+01 -.234E-04 -.447E-02 0.201E-03
-.317E+02 0.269E+02 0.229E+03 0.322E+02 -.272E+02 -.237E+03 -.127E+01 0.322E+00 0.773E+01 0.337E-02 -.666E-03 -.249E-02
-.383E+01 0.625E+01 0.427E+03 0.377E+01 -.624E+01 -.428E+03 -.120E+00 -.228E+00 0.765E+00 -.105E-02 0.885E-03 0.170E-03
-.582E+01 0.413E+01 0.415E+03 0.605E+01 -.429E+01 -.416E+03 -.307E+00 0.671E-01 0.121E+01 -.297E-03 -.706E-03 0.435E-03
-.189E+02 0.779E+01 0.303E+03 0.184E+02 -.802E+01 -.302E+03 0.608E+00 0.324E+00 -.200E+00 -.239E-03 -.242E-02 0.206E-03
-.531E+02 0.231E+01 0.194E+03 0.521E+02 -.373E+01 -.199E+03 0.500E+00 0.151E+01 0.409E+01 0.464E-02 -.214E-02 -.321E-02
-.359E+01 0.371E+01 0.526E+03 0.355E+01 -.402E+01 -.528E+03 0.252E-02 0.292E+00 0.238E+01 -.854E-03 0.653E-03 0.181E-02
-.840E+01 0.589E+02 0.167E+03 0.909E+01 -.587E+02 -.177E+03 -.928E+00 0.138E+01 0.112E+02 -.331E-02 0.698E-02 -.250E-02
0.273E+00 0.236E+01 0.413E+03 -.303E+00 -.231E+01 -.415E+03 -.208E+00 -.333E+00 0.140E+01 0.248E-03 0.495E-02 0.175E-02
-.339E+01 0.770E+01 0.410E+03 0.340E+01 -.722E+01 -.411E+03 0.131E+00 -.367E+00 0.104E+01 -.787E-03 0.451E-02 0.138E-02
-.756E+01 0.207E+02 0.308E+03 0.764E+01 -.205E+02 -.307E+03 0.249E+00 -.486E+00 -.224E+01 -.998E-03 0.301E-02 -.114E-02
-.881E+00 0.375E+01 0.519E+03 0.907E+00 -.320E+01 -.522E+03 0.207E-02 -.606E+00 0.268E+01 -.384E-03 0.452E-02 0.966E-03
-.487E+01 -.585E+01 0.412E+03 0.496E+01 0.541E+01 -.413E+03 0.147E-01 0.459E+00 0.146E+01 -.257E-04 0.214E-02 0.162E-02
-.736E+01 -.875E+01 0.283E+03 0.682E+01 0.855E+01 -.284E+03 0.299E+00 0.827E+00 0.139E+01 -.260E-03 0.368E-02 0.147E-02
0.417E+01 -.322E+00 0.405E+03 -.400E+01 0.882E-01 -.406E+03 -.247E+00 0.204E+00 0.906E+00 0.555E-04 0.388E-02 0.203E-02
-.114E+02 -.311E+02 0.172E+03 0.122E+02 0.295E+02 -.178E+03 -.208E+01 0.212E+01 0.475E+01 0.145E-03 0.163E-02 0.124E-02
-.806E+00 -.214E+01 0.516E+03 0.112E+01 0.165E+01 -.518E+03 -.279E+00 0.440E+00 0.234E+01 0.511E-04 0.239E-02 -.120E-04
0.317E+02 -.233E+02 0.161E+03 -.296E+02 0.230E+02 -.171E+03 -.144E+01 0.880E+00 0.103E+02 -.191E-02 -.797E-03 -.957E-03
-.442E+00 -.320E+01 0.520E+03 0.508E+00 0.317E+01 -.523E+03 -.937E-01 0.362E-01 0.284E+01 -.914E-04 0.112E-02 -.467E-03
0.257E+01 -.966E+01 0.427E+03 -.257E+01 0.943E+01 -.428E+03 -.626E-02 0.134E+00 0.147E+01 -.510E-03 -.387E-02 0.114E-02
0.885E+01 -.174E+02 0.296E+03 -.870E+01 0.173E+02 -.297E+03 -.320E+00 0.238E+00 0.101E+01 -.100E-03 -.219E-02 0.176E-02
-.522E+01 -.108E+02 0.416E+03 0.525E+01 0.106E+02 -.416E+03 -.857E-01 0.179E+00 0.784E+00 -.568E-03 -.231E-02 0.866E-03
-.129E+02 -.948E+01 0.298E+03 0.120E+02 0.909E+01 -.297E+03 0.102E+01 0.372E+00 -.847E+00 -.187E-03 0.359E-03 0.125E-02
-.411E+01 -.216E+02 0.202E+03 0.415E+01 0.207E+02 -.207E+03 -.362E+00 0.513E+00 0.521E+01 0.739E-03 -.344E-02 0.866E-03
-.981E+00 -.666E+01 0.526E+03 0.111E+01 0.620E+01 -.528E+03 -.104E+00 0.469E+00 0.258E+01 -.427E-03 -.331E-02 -.555E-03
0.142E+01 0.244E+02 0.208E+03 -.389E+01 -.231E+02 -.214E+03 0.231E+01 -.128E+00 0.605E+01 -.136E-02 0.819E-03 0.793E-03
0.303E+01 -.390E+01 0.525E+03 -.307E+01 0.379E+01 -.528E+03 -.256E-02 0.158E+00 0.267E+01 0.518E-03 -.387E-02 -.445E-04
0.492E+01 0.451E+01 0.416E+03 -.504E+01 -.441E+01 -.417E+03 -.461E-01 -.249E+00 0.142E+01 0.370E-03 -.248E-02 -.256E-03
0.153E+02 0.564E+01 0.304E+03 -.135E+02 -.472E+01 -.303E+03 -.196E+01 -.674E+00 -.926E+00 0.194E-03 -.279E-02 0.418E-03
0.341E+01 0.237E+01 0.430E+03 -.340E+01 -.186E+01 -.431E+03 0.127E+00 -.396E+00 0.944E+00 0.694E-04 -.386E-02 -.349E-03
0.754E+00 -.328E+00 0.325E+03 -.109E+01 0.957E-01 -.324E+03 0.688E+00 -.490E+00 -.159E+01 -.795E-03 -.347E-02 0.175E-03
0.266E+02 -.127E+02 0.194E+03 -.280E+02 0.156E+02 -.199E+03 0.135E+01 -.535E+01 0.192E+01 0.183E-02 -.502E-02 -.644E-02
0.340E+01 0.192E+01 0.527E+03 -.334E+01 -.197E+01 -.529E+03 -.252E-01 -.193E-02 0.244E+01 0.354E-03 -.291E-02 0.886E-03
0.805E+01 -.627E+01 0.204E+03 -.793E+01 0.800E+01 -.208E+03 -.392E+00 -.279E+01 0.324E+01 -.208E-02 -.493E-02 -.181E-02
0.120E-01 0.267E+01 0.521E+03 -.621E-01 -.268E+01 -.524E+03 -.182E-02 0.116E+00 0.267E+01 0.271E-03 -.149E-02 0.121E-02
-.537E-01 0.654E+01 0.411E+03 0.629E-01 -.683E+01 -.413E+03 -.821E-02 0.342E+00 0.164E+01 0.898E-03 0.396E-02 0.185E-02
0.100E+01 0.212E+01 0.292E+03 -.108E+00 -.168E+01 -.292E+03 -.106E+01 0.259E+00 0.105E+00 0.473E-03 0.972E-03 0.778E-03
0.792E+01 0.720E+01 0.418E+03 -.795E+01 -.710E+01 -.419E+03 0.353E-01 -.986E-01 0.128E+01 0.892E-03 0.262E-02 0.783E-03
0.988E+01 0.257E+01 0.294E+03 -.103E+02 -.290E+01 -.294E+03 0.397E+00 0.141E+00 -.275E+00 0.743E-03 -.128E-02 -.165E-02
-.710E+01 -.102E+02 0.166E+03 0.600E+01 0.108E+02 -.172E+03 0.109E+01 -.841E+00 0.562E+01 0.236E-02 0.377E-02 -.927E-02
0.169E+01 0.405E+01 0.519E+03 -.172E+01 -.418E+01 -.522E+03 0.736E-01 0.130E-01 0.267E+01 0.724E-03 0.337E-02 0.179E-02
0.150E+02 0.368E+02 0.158E+03 -.135E+02 -.362E+02 -.165E+03 -.391E+00 -.858E+00 0.568E+01 0.105E-02 0.443E-02 0.310E-02
-.172E+01 0.433E+01 0.518E+03 0.178E+01 -.435E+01 -.521E+03 -.144E+00 0.869E-01 0.287E+01 -.906E-04 0.394E-02 0.148E-02
0.888E+00 0.115E+02 0.284E+03 -.151E+01 -.118E+02 -.284E+03 0.524E+00 0.235E-01 -.440E+00 0.665E-03 0.461E-02 0.132E-02
0.204E+01 0.121E+01 0.518E+03 -.219E+01 -.967E+00 -.521E+03 0.121E+00 -.220E+00 0.231E+01 0.174E-03 0.400E-02 0.481E-03
0.163E+02 -.618E+01 0.291E+03 -.144E+02 0.726E+01 -.291E+03 -.192E+01 -.454E+00 -.460E+00 -.491E-03 0.247E-02 0.166E-02
-.113E+01 -.557E+01 0.519E+03 0.102E+01 0.548E+01 -.522E+03 0.261E-01 0.149E+00 0.260E+01 -.185E-03 -.144E-02 -.102E-02
-.593E+01 -.246E+02 0.311E+03 0.562E+01 0.245E+02 -.310E+03 -.302E+00 0.112E+01 -.551E+00 0.239E-03 -.481E-02 0.201E-02
-.181E+01 -.518E+00 0.530E+03 0.182E+01 0.696E+00 -.533E+03 -.795E-01 -.132E+00 0.286E+01 -.372E-03 -.410E-02 0.523E-03
0.588E+01 0.949E+01 0.321E+03 -.429E+01 -.920E+01 -.321E+03 -.138E+01 -.314E+00 -.224E+00 -.103E-03 -.256E-02 -.222E-02
0.180E+01 0.536E+01 0.527E+03 -.179E+01 -.476E+01 -.529E+03 -.169E-01 -.521E+00 0.216E+01 -.307E-04 0.184E-02 0.194E-02
0.135E+02 0.121E+02 0.294E+03 -.117E+02 -.115E+02 -.294E+03 -.160E+01 -.817E+00 0.696E-01 -.153E-03 0.446E-02 0.584E-03
-.262E+02 0.392E+02 -.377E+03 0.272E+02 -.599E+02 0.389E+03 -.601E+00 0.210E+02 -.113E+02 0.305E-02 -.318E-04 0.310E-02
0.572E+02 -.186E+02 -.594E+03 -.799E+02 0.268E+02 0.591E+03 0.226E+02 -.865E+01 0.408E+01 0.428E-02 0.201E-02 0.155E-01
-.459E+02 0.467E+02 -.325E+03 0.562E+02 -.551E+02 0.334E+03 -.104E+02 0.823E+01 -.939E+01 -.100E-02 0.556E-02 0.167E-02
0.433E+02 0.666E+02 -.123E+03 -.504E+02 -.727E+02 0.119E+03 0.758E+01 0.582E+01 0.435E+01 -.117E-02 0.243E-02 -.485E-02
0.702E+01 0.477E+01 -.420E+03 -.450E+01 -.233E+01 0.434E+03 -.281E+01 -.204E+01 -.140E+02 0.494E-03 0.245E-02 -.444E-02
-.404E+02 0.782E+02 -.567E+03 0.448E+02 -.948E+02 0.566E+03 -.462E+01 0.170E+02 0.163E+01 0.154E-03 -.170E-02 0.925E-02
0.236E+02 0.112E+02 -.348E+03 -.338E+02 -.132E+02 0.363E+03 0.101E+02 0.167E+01 -.137E+02 -.837E-03 -.109E-02 -.215E-02
-.480E+02 -.590E+02 -.253E+03 0.654E+02 0.767E+02 0.259E+03 -.178E+02 -.177E+02 -.512E+01 -.566E-02 -.489E-02 -.370E-02
-.236E+02 0.636E+02 -.583E+02 0.243E+02 -.868E+02 0.510E+02 -.515E+00 0.235E+02 0.756E+01 0.325E-02 -.135E-01 -.361E-02
-.735E+01 -.891E+02 -.338E+03 0.367E+01 0.988E+02 0.343E+03 0.376E+01 -.959E+01 -.518E+01 0.204E-02 -.675E-03 -.560E-03
-.312E+02 -.627E+02 -.486E+03 0.454E+02 0.738E+02 0.476E+03 -.140E+02 -.110E+02 0.109E+02 0.393E-02 -.236E-02 0.407E-02
0.806E+01 0.213E+02 -.173E+03 -.908E+01 -.284E+02 0.172E+03 0.956E+00 0.697E+01 0.124E+01 0.130E-02 0.380E-02 0.396E-02
0.197E+02 -.365E+02 -.157E+03 -.250E+02 0.444E+02 0.156E+03 0.539E+01 -.827E+01 0.178E+01 0.428E-03 -.220E-02 -.302E-03
-.254E+02 -.514E+02 -.301E+03 0.299E+02 0.556E+02 0.302E+03 -.473E+01 -.397E+01 -.176E+01 -.374E-03 -.161E-02 0.219E-02
-.475E+02 -.906E+02 -.532E+03 0.604E+02 0.102E+03 0.530E+03 -.129E+02 -.117E+02 0.226E+01 0.180E-02 0.168E-02 0.595E-02
-.227E+02 0.468E+02 -.914E+02 0.241E+02 -.671E+02 0.887E+02 -.135E+01 0.208E+02 0.276E+01 -.167E-02 0.365E-02 0.143E-02
0.356E+02 0.770E+01 -.550E+03 -.511E+02 -.243E+00 0.549E+03 0.158E+02 -.789E+01 0.164E+01 -.120E-02 0.254E-02 0.728E-02
-.336E+02 -.639E+02 -.244E+03 0.474E+02 0.693E+02 0.233E+03 -.133E+02 -.524E+01 0.106E+02 0.235E-02 0.373E-02 0.136E-02
-.498E+02 0.675E+02 -.325E+03 0.603E+02 -.804E+02 0.318E+03 -.108E+02 0.133E+02 0.670E+01 -.220E-02 0.631E-02 -.300E-03
0.390E+02 -.111E+01 -.111E+03 -.570E+02 0.118E+02 0.105E+03 0.186E+02 -.106E+02 0.607E+01 0.738E-02 -.188E-02 -.169E-03
-.492E+02 0.557E+02 -.233E+03 0.582E+02 -.692E+02 0.235E+03 -.894E+01 0.139E+02 -.216E+01 0.305E-02 0.239E-02 0.228E-02
0.704E+02 0.586E+02 -.108E+03 -.740E+02 -.660E+02 0.104E+03 0.366E+01 0.736E+01 0.336E+01 0.207E-02 0.128E-03 -.430E-02
-.203E+02 -.218E+02 -.129E+03 0.199E+02 0.744E+01 0.130E+03 0.109E+00 0.144E+02 -.894E+00 0.410E-02 -.110E-04 -.479E-02
-.152E+03 -.135E+02 -.258E+03 0.174E+03 0.219E+02 0.259E+03 -.222E+02 -.881E+01 -.740E+00 0.331E-02 -.261E-02 -.601E-02
0.603E+00 0.572E+02 -.541E+03 -.233E+01 -.747E+02 0.537E+03 0.157E+01 0.180E+02 0.466E+01 -.458E-03 0.115E-03 0.673E-02
0.854E+02 0.141E+02 -.392E+03 -.100E+03 -.849E+01 0.415E+03 0.147E+02 -.604E+01 -.225E+02 0.533E-02 -.492E-02 -.992E-02
0.543E+02 0.960E+02 -.222E+03 -.563E+02 -.115E+03 0.223E+03 0.191E+01 0.191E+02 -.658E+00 0.492E-03 0.228E-02 -.171E-02
0.629E+02 -.769E+02 -.544E+02 -.746E+02 0.886E+02 0.541E+02 0.118E+02 -.116E+02 0.809E-01 -.337E-02 -.797E-03 -.432E-02
-.203E+02 -.275E+02 -.286E+03 0.292E+02 0.397E+02 0.278E+03 -.902E+01 -.121E+02 0.835E+01 -.148E-02 0.165E-02 -.419E-02
0.227E+02 0.109E+02 -.443E+03 -.227E+02 -.246E+02 0.456E+03 0.144E+00 0.142E+02 -.131E+02 -.147E-02 -.243E-02 0.235E-02
0.430E+02 -.192E+02 -.420E+03 -.597E+02 0.280E+02 0.408E+03 0.167E+02 -.864E+01 0.128E+02 -.161E-03 0.530E-02 0.855E-02
0.997E+01 -.543E+02 -.420E+03 0.162E+01 0.604E+02 0.415E+03 -.116E+02 -.565E+01 0.501E+01 -.838E-03 -.351E-02 0.364E-02
0.158E+01 -.190E+02 -.911E+02 -.509E+01 0.323E+02 0.868E+02 0.370E+01 -.133E+02 0.483E+01 -.147E-02 0.708E-02 0.728E-03
0.592E+02 0.431E+02 -.359E+03 -.753E+02 -.369E+02 0.353E+03 0.167E+02 -.673E+01 0.580E+01 0.469E-03 0.334E-02 -.146E-02
0.614E+01 -.522E+02 -.370E+03 -.870E+00 0.630E+02 0.377E+03 -.498E+01 -.108E+02 -.687E+01 -.216E-02 0.266E-02 0.185E-02
-.764E+01 0.328E+01 0.514E+02 0.136E+02 0.204E+01 -.593E+02 -.619E+01 -.520E+01 0.806E+01 -.371E-02 0.218E-02 -.965E-02
-.465E+02 0.167E+03 -.662E+03 0.440E+02 -.193E+03 0.652E+03 0.302E+01 0.272E+02 0.104E+02 0.356E-02 0.273E-03 0.891E-03
0.161E+02 -.140E+01 -.298E+03 -.166E+02 0.250E+01 0.299E+03 0.735E+00 -.100E+01 -.146E+00 -.516E-02 0.525E-02 0.342E-03
-.311E+02 -.140E+02 -.363E+03 0.290E+02 0.948E+01 0.360E+03 0.180E+01 0.468E+01 0.272E+01 -.372E-02 -.215E-02 0.121E-02
0.157E+02 -.138E+02 -.372E+03 -.118E+02 0.107E+02 0.368E+03 -.356E+01 0.285E+01 0.464E+01 0.122E-03 0.344E-03 -.529E-02
-.156E+02 0.244E+02 -.344E+03 0.163E+02 -.218E+02 0.343E+03 -.518E+00 -.251E+01 0.112E+01 -.105E-03 0.286E-02 0.483E-02
0.205E+02 -.288E+02 -.376E+03 -.153E+02 0.280E+02 0.371E+03 -.485E+01 0.621E+00 0.446E+01 0.187E-02 -.260E-02 0.176E-02
0.461E+01 -.966E+01 -.397E+03 -.659E+01 0.108E+02 0.397E+03 0.192E+01 -.131E+01 -.112E-01 0.104E-02 0.132E-02 0.310E-02
0.452E+01 0.153E+02 -.271E+03 -.167E+01 -.124E+02 0.270E+03 -.275E+01 -.247E+01 0.196E+01 0.114E-03 0.276E-02 0.189E-02
-.156E+02 -.150E+02 -.401E+03 0.148E+02 0.127E+02 0.398E+03 0.660E-01 0.238E+01 0.309E+01 0.998E-03 0.138E-02 0.808E-04
0.352E+01 0.110E+02 -.360E+03 -.356E+01 -.109E+02 0.360E+03 -.237E+00 -.810E-01 -.670E+00 0.227E-02 -.378E-03 0.267E-02
0.103E+02 0.440E+02 -.321E+03 -.260E+01 -.460E+02 0.315E+03 -.706E+01 0.205E+01 0.580E+01 0.531E-02 0.685E-03 0.124E-02
-.386E+02 -.830E+02 -.289E+03 0.398E+02 0.781E+02 0.289E+03 -.104E+01 0.441E+01 -.222E+00 0.354E-02 0.568E-03 -.402E-02
-.409E+02 0.109E+02 -.297E+03 0.386E+02 -.842E+01 0.298E+03 0.196E+01 -.200E+01 -.973E-01 0.234E-02 0.266E-03 -.464E-02
-.262E+02 0.145E+02 -.299E+03 0.218E+02 -.200E+02 0.296E+03 0.393E+01 0.548E+01 0.316E+01 0.652E-03 -.376E-02 -.342E-02
0.419E+02 0.110E+02 -.198E+03 -.404E+02 -.952E+01 0.204E+03 -.169E+01 -.160E+01 -.571E+01 -.646E-03 0.109E-02 -.238E-02
0.343E+02 -.361E+02 -.404E+03 -.339E+02 0.379E+02 0.405E+03 -.665E-01 -.220E+01 -.144E+00 -.147E-02 0.643E-03 -.141E-02
0.126E+02 0.703E+01 -.285E+03 -.140E+02 -.508E+01 0.284E+03 0.140E+01 -.220E+01 0.621E+00 -.197E-02 -.204E-02 -.759E-03
-.368E+00 -.874E+01 -.370E+03 0.201E+01 0.120E+02 0.363E+03 -.173E+01 -.356E+01 0.741E+01 -.404E-03 0.720E-03 0.323E-02
-.266E+02 -.251E+00 -.405E+03 0.259E+02 -.296E+01 0.404E+03 0.757E+00 0.313E+01 0.101E+01 -.153E-02 0.164E-02 0.313E-02
0.134E+02 0.254E+02 -.294E+03 -.146E+02 -.228E+02 0.294E+03 0.781E+00 -.239E+01 -.499E+00 -.195E-02 -.111E-02 0.725E-03
0.185E+01 0.123E+01 -.429E+03 -.331E+01 0.301E+01 0.424E+03 0.132E+01 -.432E+01 0.553E+01 -.131E-02 0.100E-02 0.185E-02
-.353E+02 -.616E+01 -.379E+03 0.340E+02 0.280E+01 0.376E+03 0.159E+01 0.383E+01 0.254E+01 0.266E-02 -.542E-02 0.328E-02
0.330E+02 0.979E+01 -.396E+03 -.292E+02 -.117E+02 0.395E+03 -.316E+01 0.192E+01 0.108E+01 -.167E-02 -.259E-02 -.148E-03
-.893E+01 0.266E+02 -.361E+03 0.940E+01 -.218E+02 0.358E+03 -.274E+00 -.502E+01 0.344E+01 -.687E-03 0.755E-03 -.470E-03
0.996E+01 -.186E+02 -.322E+03 -.126E+02 0.210E+02 0.323E+03 0.264E+01 -.268E+01 -.990E+00 -.282E-02 -.377E-02 0.285E-02
-.487E+01 -.281E+00 -.263E+03 0.489E+01 0.274E+00 0.263E+03 -.119E-01 0.907E-02 -.134E+00 -.568E-03 -.176E-02 -.172E-02
0.134E+03 -.165E+02 -.571E+03 -.135E+03 0.164E+02 0.571E+03 0.155E+01 0.540E+00 0.608E+00 0.971E-03 -.789E-03 0.402E-02
0.320E+01 -.638E+02 -.551E+03 -.450E+01 0.662E+02 0.555E+03 0.178E+01 -.194E+01 -.505E+01 0.878E-03 0.357E-02 0.107E-01
-.890E+02 0.173E+02 -.611E+03 0.900E+02 -.172E+02 0.611E+03 0.970E+00 0.103E+01 -.672E+00 0.253E-02 -.552E-02 0.653E-02
0.436E+02 -.299E+02 -.670E+02 -.482E+02 0.329E+02 0.671E+02 0.461E+01 -.301E+01 -.129E+00 0.787E-04 -.576E-03 -.318E-03
0.985E+01 0.505E+02 -.772E+02 -.110E+02 -.557E+02 0.789E+02 0.111E+01 0.513E+01 -.169E+01 -.159E-03 -.248E-03 -.676E-03
-.214E+02 0.127E+01 -.303E+02 0.234E+02 -.141E+01 0.252E+02 -.198E+01 0.140E+00 0.512E+01 -.217E-03 -.570E-03 -.274E-04
0.475E+02 0.532E+02 -.146E+03 -.499E+02 -.581E+02 0.146E+03 0.265E+01 0.483E+01 -.665E+00 0.296E-03 -.669E-03 0.124E-02
0.504E+02 -.376E+02 -.109E+03 -.535E+02 0.406E+02 0.105E+03 0.307E+01 -.284E+01 0.367E+01 -.251E-04 0.200E-03 0.286E-03
0.212E+02 -.367E+02 -.182E+03 -.212E+02 0.394E+02 0.186E+03 -.229E+00 -.278E+01 -.472E+01 0.350E-03 -.255E-03 0.129E-02
-.147E+02 -.736E+02 -.120E+03 0.155E+02 0.772E+02 0.120E+03 -.984E+00 -.440E+01 0.121E+01 0.240E-03 0.336E-03 0.120E-02
0.277E+02 0.123E+02 -.119E+03 -.279E+02 -.126E+02 0.121E+03 -.201E+00 0.680E+00 -.231E+01 -.510E-03 0.152E-03 -.165E-03
-.370E+02 -.222E+02 -.884E+02 0.408E+02 0.244E+02 0.917E+02 -.375E+01 -.225E+01 -.336E+01 -.199E-03 -.346E-03 -.518E-03
-.270E+02 -.486E+02 -.162E+03 0.279E+02 0.521E+02 0.165E+03 -.140E+01 -.416E+01 -.263E+01 0.965E-03 -.339E-03 0.185E-02
0.121E+02 0.491E+02 -.171E+03 -.149E+02 -.540E+02 0.176E+03 0.247E+01 0.417E+01 -.361E+01 0.786E-03 -.113E-02 0.191E-02
-.650E+02 0.222E+02 -.127E+03 0.682E+02 -.236E+02 0.125E+03 -.427E+01 0.163E+01 0.176E+01 0.103E-02 -.868E-03 0.156E-02
-----------------------------------------------------------------------------------------------
0.706E+01 -.364E+02 -.195E+03 0.369E-12 0.359E-12 -.303E-11 -.721E+01 0.365E+02 0.195E+03 0.340E-01 0.917E-02 0.832E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.764983 -0.740707 -0.526640
-2.39143 18.28492 10.79530 -0.372920 -0.268600 -0.695530
8.90215 15.88120 8.06106 0.031998 -0.045275 0.051233
0.13751 17.08306 8.06106 0.065889 0.168977 0.048469
-0.53805 18.88584 9.42818 0.332971 -0.475876 -0.017835
-1.04031 14.67935 10.79530 0.279026 -1.605563 -1.004569
-1.71587 16.48213 6.69394 0.009845 -0.007984 -0.090032
7.72433 13.47749 10.79530 0.338170 -0.015814 -0.947282
6.54652 11.07378 8.06106 0.122149 0.105584 0.073115
10.25328 12.27563 8.06106 0.033569 0.050733 -0.094035
9.57771 14.07842 9.42818 -0.060261 -0.264839 0.275156
9.07546 9.87192 10.79530 -0.558752 0.272959 -1.879545
8.39990 11.67470 6.69394 0.081599 -0.133348 -0.049372
5.36870 8.67006 10.79530 -0.824478 -0.059839 0.057787
4.19088 6.26635 8.06106 -0.188026 -0.221316 -0.120980
7.89764 7.46821 8.06106 -0.073304 -0.101132 0.020645
7.22208 9.27099 9.42818 0.037536 0.093158 0.276665
6.71982 5.06449 10.79530 -0.487724 0.085153 -1.149284
6.04426 6.86728 6.69394 -0.041663 -0.017178 0.004051
3.01306 3.86264 10.79530 -0.236857 1.632892 0.874631
1.83524 1.45892 8.06106 -0.237357 -0.277288 0.060231
5.54200 2.66078 8.06106 0.145485 0.120986 0.008969
4.86644 4.46357 9.42818 0.332476 -0.335728 -0.454066
3.68862 2.05985 6.69394 0.027761 -0.044093 -0.048286
3.84427 18.28492 8.06106 0.104790 0.019346 0.020131
6.21756 0.85800 9.42818 -0.237763 0.623408 0.443832
10.59988 0.25707 8.06106 -0.072442 -0.026520 -0.177088
6.37321 17.08306 10.79530 -1.309153 0.482863 -1.214426
5.69765 18.88584 6.69394 0.034075 -0.049502 -0.022902
2.66645 15.88120 10.79530 0.725438 0.556662 0.701070
1.99089 17.68399 6.69394 -0.027869 0.006265 -0.173015
1.48863 13.47749 8.06106 -0.009132 -0.102988 0.074422
0.81307 15.28027 9.42818 -0.175944 0.206791 0.340217
5.19539 14.67935 8.06106 -0.061110 -0.052631 -0.049221
4.51983 16.48213 9.42818 0.069559 -0.013626 -0.109732
4.01758 12.27563 10.79530 -0.321218 -0.391043 -0.336424
3.34201 14.07842 6.69394 0.027164 0.010008 -0.111006
0.31082 11.07378 10.79530 -0.154661 1.185848 0.398903
-0.36475 12.87656 6.69394 -0.035960 0.044506 -0.124307
-0.86700 8.67006 8.06106 -0.166830 -0.150728 0.048615
-1.54256 10.47285 9.42818 -0.072770 0.243667 -0.032720
2.83976 9.87192 8.06106 0.133229 0.110399 0.038130
2.16420 11.67470 9.42818 0.353725 -0.725757 -0.440118
1.66194 7.46821 10.79530 -0.029453 -2.389310 -3.169654
0.98638 9.27099 6.69394 0.032555 -0.047017 -0.032185
10.42658 6.26635 10.79530 -0.275475 -1.065240 -0.999780
9.75102 8.06914 6.69394 -0.050812 0.112524 -0.118590
9.24876 3.86264 8.06106 0.002694 0.063148 0.056730
8.57320 5.66542 9.42818 -0.166854 0.703375 0.335114
0.48412 5.06449 8.06106 -0.000978 0.007040 0.005484
-0.19144 6.86728 9.42818 -0.004638 -0.195439 0.313146
11.77770 2.66078 10.79530 -0.016229 -0.243499 -1.041342
11.10214 4.46357 6.69394 0.045411 -0.112370 -0.115594
8.07094 1.45892 10.79530 1.084140 -0.309406 -1.189686
7.39538 3.26171 6.69394 -0.080164 0.069125 -0.181425
9.92432 2.05985 9.42818 -0.095677 -0.231844 0.201870
-0.01814 0.85800 6.69394 -0.027213 0.028759 -0.099936
8.22659 17.68399 9.42818 -0.005218 0.623521 -0.052442
7.04877 15.28027 6.69394 -0.083212 0.053203 -0.074634
5.87095 12.87656 9.42818 -0.612051 1.043856 -0.087856
4.69314 10.47285 6.69394 -0.069536 0.041926 -0.158240
3.51532 8.06914 9.42818 0.210543 -0.028766 -0.348970
2.33750 5.66542 6.69394 -0.004707 0.079635 -0.035090
1.15968 3.26171 9.42818 0.137922 -0.128493 0.150149
6.56110 16.46574 12.35613 0.311324 0.322406 0.173112
7.67911 19.02396 13.10343 -0.155022 -0.369220 0.884299
8.71546 2.06143 12.23745 -0.082899 -0.236279 -0.116183
10.09609 4.84405 11.77901 0.503497 -0.256918 0.022866
11.40927 2.42840 12.43775 -0.279046 0.392100 0.164031
8.11348 6.86996 13.16892 -0.211950 0.368222 0.645301
9.25656 9.43813 12.37590 -0.125448 -0.285633 0.444916
10.75292 7.20767 12.13310 -0.382867 -0.055232 0.364701
7.59562 11.94803 11.62163 0.264476 0.223598 0.278461
8.38992 14.20480 12.25067 0.086378 0.120231 0.158301
10.07320 11.97078 12.78880 0.241041 0.187062 0.786661
9.41374 17.06375 11.81685 -0.059857 -0.175242 0.706581
3.14965 13.34403 11.82014 0.025846 -0.349700 0.171074
3.78295 15.79025 12.14318 -0.229565 0.275216 -0.104361
5.62139 13.61240 12.86983 0.003889 -0.018957 0.470023
2.02890 18.08756 11.61296 0.056225 0.581312 0.108305
6.26035 1.37812 12.91069 0.287108 -0.426041 0.394221
4.86383 18.28587 12.08442 0.540748 0.195434 0.027657
4.22799 3.72457 12.26089 -0.294076 0.416803 -0.066922
5.74821 6.13804 11.78254 0.538958 0.059701 0.139235
6.92624 3.92992 12.02643 0.076112 0.285012 0.172231
4.01871 8.89170 11.96599 0.029911 -0.004051 -0.347607
4.83014 11.20667 11.84570 -0.234816 -0.000389 -0.027289
6.32349 8.77482 12.28727 -0.018993 -0.447669 0.021615
0.01189 5.12925 12.95282 -0.159878 0.564475 0.708929
1.42817 7.64497 12.43226 0.009479 -0.402065 -0.164602
-0.45820 10.16031 12.02320 -0.072764 0.070674 0.609587
0.17533 12.68182 11.52249 0.121927 0.056280 -0.250949
1.83697 10.74629 12.25441 -0.098314 0.177909 0.038107
-1.35719 14.87404 12.47891 0.104364 0.405087 0.165600
-0.48977 17.49995 12.54189 -0.087371 0.189478 0.551056
1.33052 15.09109 12.45457 0.041191 0.368596 0.268202
0.55080 0.54900 11.61502 0.181007 0.015539 0.479173
1.90300 3.04608 12.34095 0.615389 -0.479180 -0.175702
3.54796 0.73025 12.29984 0.286372 -0.017955 -0.095141
2.39427 5.56325 11.25418 -0.202377 0.120739 0.106509
4.61478 8.54678 14.48864 0.537324 0.669605 0.867934
9.83633 3.37338 12.79158 0.276086 0.094591 0.279931
9.52989 7.85333 13.31038 -0.347626 0.135709 0.273189
8.53637 12.59210 13.11936 0.424437 -0.214648 0.451591
7.98749 17.34931 13.09628 0.101410 0.089090 0.387754
4.07124 14.31089 13.13223 0.312195 -0.147508 -0.129661
4.90449 16.86423 13.26045 -0.057244 -0.179916 -0.336931
3.34643 18.90252 12.64991 0.106559 0.429439 0.334757
7.38088 2.65727 13.34519 -0.659962 0.068130 0.078820
5.56078 4.67636 13.09215 -0.281771 0.019282 0.133230
6.41390 7.17100 13.13788 0.667097 -0.016472 0.084523
5.06620 9.74450 13.23279 0.153370 -0.447798 0.180263
6.14557 11.95569 12.83979 -0.292646 0.518708 0.439335
1.54824 5.83315 12.82569 -0.429895 -0.007007 0.472749
2.42977 9.15629 12.63727 -0.192471 -0.164343 0.920186
0.53770 11.17885 13.51434 0.271065 -0.384968 0.218698
1.48601 13.34407 12.62430 -0.086332 -0.247082 -0.629311
-0.00472 15.96016 13.11777 -0.084939 -0.325225 0.033782
0.85627 18.39315 13.30014 -0.012598 -0.087726 -0.033155
1.92096 1.30633 12.73736 -0.394904 0.239056 -0.409093
2.96565 3.94593 13.51205 -0.138728 -0.082042 0.658202
12.01947 0.88303 13.24030 0.278378 0.459487 -0.271253
10.89441 5.66694 13.39561 0.597714 0.015360 0.075907
10.63293 10.38988 13.16681 0.193181 -0.253487 0.271617
9.47370 15.52401 12.89723 0.008215 -0.301629 -0.093916
6.60294 9.21632 22.52995 0.002611 -0.000173 0.002543
2.75737 9.43955 16.11589 0.772767 0.383474 0.269052
4.24527 9.38586 15.68709 0.479663 0.510429 -0.516040
5.14939 9.03663 16.86440 1.985589 1.063396 -1.070064
5.68550 9.81585 22.55340 -0.020440 0.014534 0.002445
6.38097 8.19620 22.86405 -0.003190 -0.022667 0.007045
6.99659 9.18878 21.50709 0.013511 -0.001508 -0.026579
2.24920 8.47643 16.25369 0.222159 -0.096867 0.086258
2.15942 10.01564 15.40373 -0.064250 0.143808 0.374319
2.81351 9.99034 17.06600 -0.269409 -0.073938 0.268100
4.49508 10.46436 15.32928 -0.187350 -0.878283 0.657448
2.48428 8.86049 14.15604 -0.440088 0.390983 -0.352485
7.34876 9.66432 23.19685 0.014180 0.008215 0.011118
5.43330 9.95889 17.44596 -0.469803 -0.659711 -0.200955
4.70639 8.30204 17.49935 -0.330623 -0.734912 0.677133
6.14446 8.65407 16.45117 -1.069564 0.235711 0.534591
-----------------------------------------------------------------------------------
total drift: -0.114406 0.056487 0.063228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -777.9287362944 eV
energy without entropy= -777.9355065789 energy(sigma->0) = -777.93099306
d Force = 0.8540795E+00[ 0.351E+00, 0.136E+01] d Energy = 0.8286867E+00 0.254E-01
d Force = 0.3634294E+03[ 0.370E+03, 0.357E+03] d Ewald = 0.3634322E+03-0.277E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.828687 1 .order -0.854079 -1.357647 -0.350512
(g-gl).g = 0.296E+01 g.g = 0.312E+01 gl.gl = 0.287E+01
g(Force) = 0.312E+01 g(Stress)= 0.000E+00 ortho =-0.197E-02
gamma = 1.03170
trial = 0.43525
opt step = 0.62913 (harmonic = 0.58673) maximal distance =0.14547407
next E = -778.004556 (d E = -0.90451)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1157010E+00 (-0.8117262E+01)
number of electron 577.9999573 magnetization
augmentation part 8.5817180 magnetization
free energy = -0.777813032058E+03 energy without entropy= -0.777825286834E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.2104695E+00 (-0.2316677E+00)
number of electron 577.9999574 magnetization
augmentation part 8.5929318 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
0.7147
free energy = -0.778023501572E+03 energy without entropy= -0.778022860605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1848854E-02 (-0.1536068E-01)
number of electron 577.9999574 magnetization
augmentation part 8.5739825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
0.5906 0.5906
free energy = -0.778021652718E+03 energy without entropy= -0.778050696087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.1341706E-01 (-0.1089787E-01)
number of electron 577.9999574 magnetization
augmentation part 8.5853990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
1.5368 1.1005 0.2704
free energy = -0.778008235656E+03 energy without entropy= -0.778010613419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.6377526E-02 (-0.3624417E-02)
number of electron 577.9999574 magnetization
augmentation part 8.5802100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
1.8413 1.0359 0.6910 0.2643
free energy = -0.778001858130E+03 energy without entropy= -0.778009938136E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2103284E-03 (-0.1347368E-02)
number of electron 577.9999574 magnetization
augmentation part 8.5727035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
1.9398 0.8994 0.6595 0.6595 0.2636
free energy = -0.778002068458E+03 energy without entropy= -0.778010714416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.2470954E-03 (-0.2014277E-03)
number of electron 577.9999574 magnetization
augmentation part 8.5782151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
2.0925 0.9518 0.9518 0.8282 0.2631 0.5339
free energy = -0.778001821363E+03 energy without entropy= -0.778010071497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.2944430E-04 (-0.1838289E-03)
number of electron 577.9999574 magnetization
augmentation part 8.5764709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
2.1668 1.1050 1.1050 0.7252 0.7252 0.2631 0.4728
free energy = -0.778001850807E+03 energy without entropy= -0.778010330526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.2160020E-04 (-0.3431030E-04)
number of electron 577.9999574 magnetization
augmentation part 8.5782285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
2.2043 1.1841 1.1841 0.7968 0.7968 0.2632 0.5205 0.4982
free energy = -0.778001872407E+03 energy without entropy= -0.778010411664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.7351373E-06 (-0.8184350E-05)
number of electron 577.9999574 magnetization
augmentation part 8.5782285 magnetization
free energy = -0.778001871672E+03 energy without entropy= -0.778010355384E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7306 2 -92.5914 3 -91.0729 4 -90.9480 5 -91.1729
6 -92.9867 7 -91.1714 8 -92.6769 9 -91.0575 10 -90.9766
11 -91.2763 12 -92.7111 13 -91.2098 14 -92.9222 15 -90.9373
16 -90.9674 17 -91.3014 18 -92.4684 19 -91.1974 20 -92.8419
21 -90.9786 22 -90.8848 23 -90.9589 24 -91.1696 25 -91.0500
26 -91.5066 27 -90.9633 28 -92.7297 29 -91.2184 30 -93.0930
31 -91.1015 32 -91.0223 33 -91.5076 34 -90.8537 35 -91.2017
36 -92.4242 37 -91.1629 38 -92.3755 39 -91.1472 40 -91.0072
41 -91.1880 42 -90.8587 43 -91.0521 44 -92.7687 45 -91.2185
46 -92.4227 47 -91.1820 48 -91.0448 49 -91.2333 50 -90.9913
51 -91.1834 52 -92.9340 53 -91.1676 54 -92.7713 55 -91.1349
56 -91.2764 57 -91.1656 58 -91.2587 59 -91.2192 60 -91.2049
61 -91.1489 62 -91.2803 63 -91.2066 64 -91.3290 65 -79.5639
66 -77.9183 67 -79.5335 68 -78.9436 69 -79.5946 70 -77.4006
71 -79.6842 72 -78.8774 73 -79.1265 74 -79.3535 75 -77.5183
76 -79.0658 77 -79.2791 78 -78.8709 79 -77.3626 80 -79.2968
81 -77.6688 82 -78.1902 83 -78.6760 84 -79.1195 85 -79.0261
86 -78.7111 87 -78.8938 88 -79.0674 89 -77.2529 90 -79.7971
91 -78.4707 92 -78.3495 93 -78.2433 94 -80.0643 95 -77.9154
96 -78.4949 97 -79.3877 98 -78.5518 99 -79.3972 100 -78.6850
101 -78.0565 102 -83.3813 103 -82.6922 104 -82.7964 105 -82.9485
106 -82.8012 107 -82.8857 108 -82.7899 109 -82.8061 110 -82.8627
111 -83.1941 112 -82.8625 113 -82.2584 114 -82.7598 115 -82.2170
116 -82.9027 117 -82.8521 118 -83.2503 119 -82.8508 120 -83.2058
121 -82.9860 122 -82.9584 123 -82.5540 124 -82.5305 125 -83.2957
126 -55.5457 127 -56.3816 128 -58.1449 129 -56.4856 130 -39.0885
131 -39.0761 132 -39.1113 133 -39.8100 134 -39.7590 135 -39.7164
136 -39.8228 137 -37.3982 138 -39.0663 139 -39.2901 140 -40.2447
141 -39.4096
E-fermi : -2.0393 XC(G=0): -3.2125 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0377 2.00000
2 -24.0095 2.00000
3 -23.8129 2.00000
4 -23.7685 2.00000
5 -23.7116 2.00000
6 -23.6570 2.00000
7 -23.6255 2.00000
8 -23.5546 2.00000
9 -23.5413 2.00000
10 -23.4015 2.00000
11 -23.3281 2.00000
12 -23.2798 2.00000
13 -23.0829 2.00000
14 -22.8644 2.00000
15 -22.8211 2.00000
16 -22.7373 2.00000
17 -22.6210 2.00000
18 -22.5929 2.00000
19 -22.4923 2.00000
20 -22.4355 2.00000
21 -22.3642 2.00000
22 -22.2183 2.00000
23 -22.2116 2.00000
24 -22.0645 2.00000
25 -21.9397 2.00000
26 -21.8791 2.00000
27 -21.6627 2.00000
28 -21.5873 2.00000
29 -21.4790 2.00000
30 -21.4248 2.00000
31 -21.3984 2.00000
32 -21.3001 2.00000
33 -20.9616 2.00000
34 -20.9227 2.00000
35 -20.7198 2.00000
36 -20.7032 2.00000
37 -20.6413 2.00000
38 -17.1048 2.00000
39 -14.9676 2.00000
40 -14.4765 2.00000
41 -13.2006 2.00000
42 -12.9895 2.00000
43 -12.9789 2.00000
44 -12.6227 2.00000
45 -12.5484 2.00000
46 -12.5197 2.00000
47 -12.4795 2.00000
48 -12.4446 2.00000
49 -12.4026 2.00000
50 -12.3472 2.00000
51 -12.3133 2.00000
52 -12.1645 2.00000
53 -12.1270 2.00000
54 -12.0963 2.00000
55 -11.9165 2.00000
56 -11.8536 2.00000
57 -11.8254 2.00000
58 -11.7604 2.00000
59 -11.7020 2.00000
60 -11.6511 2.00000
61 -11.5269 2.00000
62 -11.4889 2.00000
63 -11.4383 2.00000
64 -11.3309 2.00000
65 -11.2777 2.00000
66 -11.2525 2.00000
67 -11.1747 2.00000
68 -11.1134 2.00000
69 -11.0375 2.00000
70 -11.0065 2.00000
71 -10.9858 2.00000
72 -10.9431 2.00000
73 -10.9331 2.00000
74 -10.8201 2.00000
75 -10.7410 2.00000
76 -10.6512 2.00000
77 -10.5422 2.00000
78 -10.5079 2.00000
79 -10.3609 2.00000
80 -10.3395 2.00000
81 -10.2459 2.00000
82 -10.2238 2.00000
83 -10.1374 2.00000
84 -10.0942 2.00000
85 -10.0709 2.00000
86 -10.0424 2.00000
87 -9.9870 2.00000
88 -9.9422 2.00000
89 -9.8987 2.00000
90 -9.8694 2.00000
91 -9.8170 2.00000
92 -9.8003 2.00000
93 -9.7678 2.00000
94 -9.7112 2.00000
95 -9.6775 2.00000
96 -9.6336 2.00000
97 -9.6090 2.00000
98 -9.5660 2.00000
99 -9.5419 2.00000
100 -9.5315 2.00000
101 -9.4798 2.00000
102 -9.4568 2.00000
103 -9.4321 2.00000
104 -9.3815 2.00000
105 -9.3098 2.00000
106 -9.2996 2.00000
107 -9.2800 2.00000
108 -9.2090 2.00000
109 -9.1977 2.00000
110 -9.1661 2.00000
111 -9.1174 2.00000
112 -9.0796 2.00000
113 -9.0399 2.00000
114 -8.9940 2.00000
115 -8.9703 2.00000
116 -8.8993 2.00000
117 -8.8435 2.00000
118 -8.8254 2.00000
119 -8.7684 2.00000
120 -8.7385 2.00000
121 -8.6787 2.00000
122 -8.6411 2.00000
123 -8.5856 2.00000
124 -8.5654 2.00000
125 -8.5228 2.00000
126 -8.5105 2.00000
127 -8.4276 2.00000
128 -8.3885 2.00000
129 -8.3721 2.00000
130 -8.3586 2.00000
131 -8.3192 2.00000
132 -8.2356 2.00000
133 -8.1942 2.00000
134 -8.1745 2.00000
135 -8.1494 2.00000
136 -8.0827 2.00000
137 -8.0504 2.00000
138 -8.0114 2.00000
139 -7.9824 2.00000
140 -7.9396 2.00000
141 -7.9162 2.00000
142 -7.8845 2.00000
143 -7.8464 2.00000
144 -7.8017 2.00000
145 -7.7772 2.00000
146 -7.7385 2.00000
147 -7.6880 2.00000
148 -7.6681 2.00000
149 -7.5633 2.00000
150 -7.5161 2.00000
151 -7.5111 2.00000
152 -7.5029 2.00000
153 -7.4202 2.00000
154 -7.4057 2.00000
155 -7.3954 2.00000
156 -7.3654 2.00000
157 -7.3446 2.00000
158 -7.3225 2.00000
159 -7.2920 2.00000
160 -7.2427 2.00000
161 -7.2286 2.00000
162 -7.1616 2.00000
163 -7.1419 2.00000
164 -7.1004 2.00000
165 -7.0758 2.00000
166 -7.0325 2.00000
167 -7.0202 2.00000
168 -6.9731 2.00000
169 -6.9169 2.00000
170 -6.9026 2.00000
171 -6.8932 2.00000
172 -6.8827 2.00000
173 -6.8763 2.00000
174 -6.8663 2.00000
175 -6.8654 2.00000
176 -6.8218 2.00000
177 -6.8084 2.00000
178 -6.7496 2.00000
179 -6.6949 2.00000
180 -6.6347 2.00000
181 -6.5769 2.00000
182 -6.5607 2.00000
183 -6.5354 2.00000
184 -6.5065 2.00000
185 -6.4762 2.00000
186 -6.4452 2.00000
187 -6.4399 2.00000
188 -6.3779 2.00000
189 -6.3445 2.00000
190 -6.3335 2.00000
191 -6.2957 2.00000
192 -6.2666 2.00000
193 -6.2429 2.00000
194 -6.2036 2.00000
195 -6.1132 2.00000
196 -6.0956 2.00000
197 -6.0310 2.00000
198 -6.0067 2.00000
199 -5.9979 2.00000
200 -5.9393 2.00000
201 -5.8795 2.00000
202 -5.8700 2.00000
203 -5.8559 2.00000
204 -5.8461 2.00000
205 -5.8170 2.00000
206 -5.8049 2.00000
207 -5.7805 2.00000
208 -5.7410 2.00000
209 -5.7083 2.00000
210 -5.6775 2.00000
211 -5.6341 2.00000
212 -5.5946 2.00000
213 -5.5681 2.00000
214 -5.4939 2.00000
215 -5.4674 2.00000
216 -5.4273 2.00000
217 -5.3533 2.00000
218 -5.3038 2.00000
219 -5.2739 2.00000
220 -5.2233 2.00000
221 -5.1906 2.00000
222 -5.1696 2.00000
223 -5.1067 2.00000
224 -5.0960 2.00000
225 -5.0528 2.00000
226 -4.9744 2.00000
227 -4.9061 2.00000
228 -4.7338 2.00000
229 -4.6936 2.00000
230 -4.6702 2.00000
231 -4.6099 2.00000
232 -4.5499 2.00000
233 -4.5051 2.00000
234 -4.4510 2.00000
235 -4.3879 2.00000
236 -4.3739 2.00000
237 -4.3502 2.00000
238 -4.3325 2.00000
239 -4.3200 2.00000
240 -4.3007 2.00000
241 -4.2831 2.00000
242 -4.2172 2.00000
243 -4.1629 2.00000
244 -4.1189 2.00000
245 -4.0878 2.00000
246 -4.0273 2.00000
247 -4.0209 2.00000
248 -3.9978 2.00000
249 -3.9629 2.00000
250 -3.8983 2.00000
251 -3.8693 2.00000
252 -3.8025 2.00000
253 -3.7332 2.00000
254 -3.7168 2.00000
255 -3.6636 2.00000
256 -3.6313 2.00000
257 -3.6228 2.00000
258 -3.5744 2.00000
259 -3.4980 2.00000
260 -3.4840 2.00000
261 -3.3405 2.00000
262 -3.2782 2.00000
263 -3.1362 2.00000
264 -3.0297 2.00000
265 -3.0237 2.00000
266 -2.9908 2.00000
267 -2.9541 2.00000
268 -2.8359 2.00000
269 -2.8191 2.00000
270 -2.8039 2.00000
271 -2.7470 2.00001
272 -2.6659 2.00009
273 -2.6373 2.00020
274 -2.6038 2.00049
275 -2.5719 2.00108
276 -2.5427 2.00214
277 -2.4908 2.00639
278 -2.4716 2.00917
279 -2.4468 2.01414
280 -2.4186 2.02202
281 -2.3753 2.03884
282 -2.3475 2.05157
283 -2.3321 2.05845
284 -2.3133 2.06562
285 -2.3090 2.06696
286 -2.2736 2.06997
287 -2.1088 1.55080
288 -2.0445 1.04419
289 -2.0191 0.82996
290 -1.9727 0.46949
291 -1.9642 0.41160
292 -1.9064 0.10632
293 -1.8670 -0.00819
294 -1.8368 -0.05278
295 -1.7702 -0.06714
296 -1.6478 -0.01831
297 -1.5298 -0.00187
298 -1.4914 -0.00074
299 -1.4525 -0.00027
300 -1.3688 -0.00002
301 -1.2417 -0.00000
302 -1.2064 -0.00000
303 -1.1942 -0.00000
304 -1.1335 -0.00000
305 -1.1043 -0.00000
306 -1.0500 -0.00000
307 -0.9565 -0.00000
308 -0.9258 -0.00000
309 -0.8433 -0.00000
310 -0.7664 -0.00000
311 -0.7458 -0.00000
312 -0.6572 -0.00000
313 -0.5802 -0.00000
314 -0.5364 -0.00000
315 -0.4518 -0.00000
316 -0.3916 -0.00000
317 -0.3440 -0.00000
318 -0.3191 -0.00000
319 -0.2793 -0.00000
320 -0.2007 -0.00000
321 -0.1426 -0.00000
322 -0.0858 -0.00000
323 -0.0630 -0.00000
324 -0.0345 -0.00000
325 0.0965 -0.00000
326 0.1191 -0.00000
327 0.1363 -0.00000
328 0.1656 -0.00000
329 0.2258 -0.00000
330 0.2414 -0.00000
331 0.2980 -0.00000
332 0.3485 -0.00000
333 0.3745 -0.00000
334 0.4004 -0.00000
335 0.4519 -0.00000
336 0.4737 -0.00000
337 0.5134 -0.00000
338 0.5290 -0.00000
339 0.6144 -0.00000
340 0.6731 -0.00000
341 0.6982 -0.00000
342 0.7648 -0.00000
343 0.7937 -0.00000
344 0.8125 -0.00000
345 0.8347 -0.00000
346 0.8556 -0.00000
347 0.8688 -0.00000
348 0.9168 -0.00000
349 0.9580 -0.00000
350 0.9877 -0.00000
351 1.0020 -0.00000
352 1.0280 -0.00000
353 1.0722 -0.00000
354 1.1176 -0.00000
355 1.1533 -0.00000
356 1.2057 -0.00000
357 1.2542 -0.00000
358 1.2680 -0.00000
359 1.3051 -0.00000
360 1.3724 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0361 2.00000
2 -24.0083 2.00000
3 -23.8145 2.00000
4 -23.7648 2.00000
5 -23.7102 2.00000
6 -23.6647 2.00000
7 -23.6397 2.00000
8 -23.5635 2.00000
9 -23.5267 2.00000
10 -23.3875 2.00000
11 -23.3266 2.00000
12 -23.2802 2.00000
13 -23.0830 2.00000
14 -22.8634 2.00000
15 -22.8257 2.00000
16 -22.7413 2.00000
17 -22.6369 2.00000
18 -22.5670 2.00000
19 -22.4983 2.00000
20 -22.4363 2.00000
21 -22.3636 2.00000
22 -22.2189 2.00000
23 -22.2113 2.00000
24 -22.0655 2.00000
25 -21.9400 2.00000
26 -21.8792 2.00000
27 -21.6625 2.00000
28 -21.5873 2.00000
29 -21.4790 2.00000
30 -21.4247 2.00000
31 -21.3985 2.00000
32 -21.2992 2.00000
33 -20.9613 2.00000
34 -20.9227 2.00000
35 -20.7199 2.00000
36 -20.7029 2.00000
37 -20.6415 2.00000
38 -17.1048 2.00000
39 -14.9676 2.00000
40 -14.4765 2.00000
41 -13.1223 2.00000
42 -12.9860 2.00000
43 -12.8918 2.00000
44 -12.8273 2.00000
45 -12.7799 2.00000
46 -12.5871 2.00000
47 -12.5534 2.00000
48 -12.4612 2.00000
49 -12.2850 2.00000
50 -12.2164 2.00000
51 -12.1753 2.00000
52 -12.1032 2.00000
53 -12.0377 2.00000
54 -12.0119 2.00000
55 -11.9510 2.00000
56 -11.8494 2.00000
57 -11.8293 2.00000
58 -11.7251 2.00000
59 -11.6836 2.00000
60 -11.6309 2.00000
61 -11.5778 2.00000
62 -11.5035 2.00000
63 -11.4276 2.00000
64 -11.3529 2.00000
65 -11.3090 2.00000
66 -11.2575 2.00000
67 -11.2120 2.00000
68 -11.1827 2.00000
69 -11.1399 2.00000
70 -11.0974 2.00000
71 -11.0239 2.00000
72 -10.9727 2.00000
73 -10.7865 2.00000
74 -10.7581 2.00000
75 -10.6898 2.00000
76 -10.5867 2.00000
77 -10.5437 2.00000
78 -10.4828 2.00000
79 -10.3661 2.00000
80 -10.3065 2.00000
81 -10.2383 2.00000
82 -10.1828 2.00000
83 -10.1623 2.00000
84 -10.1039 2.00000
85 -10.0805 2.00000
86 -10.0221 2.00000
87 -9.9983 2.00000
88 -9.9813 2.00000
89 -9.9427 2.00000
90 -9.9014 2.00000
91 -9.8633 2.00000
92 -9.8406 2.00000
93 -9.7758 2.00000
94 -9.7379 2.00000
95 -9.7091 2.00000
96 -9.6687 2.00000
97 -9.6361 2.00000
98 -9.6105 2.00000
99 -9.5607 2.00000
100 -9.5351 2.00000
101 -9.4783 2.00000
102 -9.4667 2.00000
103 -9.4169 2.00000
104 -9.3687 2.00000
105 -9.3218 2.00000
106 -9.3053 2.00000
107 -9.2514 2.00000
108 -9.2378 2.00000
109 -9.1699 2.00000
110 -9.1562 2.00000
111 -9.1335 2.00000
112 -9.1056 2.00000
113 -9.0551 2.00000
114 -9.0236 2.00000
115 -8.9523 2.00000
116 -8.9119 2.00000
117 -8.8575 2.00000
118 -8.8074 2.00000
119 -8.7642 2.00000
120 -8.7267 2.00000
121 -8.6861 2.00000
122 -8.6572 2.00000
123 -8.5975 2.00000
124 -8.5637 2.00000
125 -8.5286 2.00000
126 -8.4762 2.00000
127 -8.4483 2.00000
128 -8.3794 2.00000
129 -8.3525 2.00000
130 -8.2950 2.00000
131 -8.2581 2.00000
132 -8.1832 2.00000
133 -8.1617 2.00000
134 -8.1405 2.00000
135 -8.1197 2.00000
136 -8.0661 2.00000
137 -8.0098 2.00000
138 -7.9901 2.00000
139 -7.9623 2.00000
140 -7.8987 2.00000
141 -7.8655 2.00000
142 -7.8072 2.00000
143 -7.7747 2.00000
144 -7.7284 2.00000
145 -7.6939 2.00000
146 -7.6817 2.00000
147 -7.6285 2.00000
148 -7.6121 2.00000
149 -7.5839 2.00000
150 -7.5399 2.00000
151 -7.4961 2.00000
152 -7.4713 2.00000
153 -7.4438 2.00000
154 -7.4151 2.00000
155 -7.3904 2.00000
156 -7.3740 2.00000
157 -7.3543 2.00000
158 -7.3130 2.00000
159 -7.2884 2.00000
160 -7.2737 2.00000
161 -7.2338 2.00000
162 -7.1941 2.00000
163 -7.1633 2.00000
164 -7.1146 2.00000
165 -7.0837 2.00000
166 -7.0733 2.00000
167 -7.0369 2.00000
168 -7.0091 2.00000
169 -6.9900 2.00000
170 -6.9486 2.00000
171 -6.9026 2.00000
172 -6.8932 2.00000
173 -6.8763 2.00000
174 -6.8662 2.00000
175 -6.8651 2.00000
176 -6.8444 2.00000
177 -6.7855 2.00000
178 -6.7491 2.00000
179 -6.7025 2.00000
180 -6.6666 2.00000
181 -6.6465 2.00000
182 -6.6032 2.00000
183 -6.5588 2.00000
184 -6.5302 2.00000
185 -6.5245 2.00000
186 -6.4779 2.00000
187 -6.4608 2.00000
188 -6.4269 2.00000
189 -6.3767 2.00000
190 -6.3303 2.00000
191 -6.3209 2.00000
192 -6.2986 2.00000
193 -6.2642 2.00000
194 -6.2110 2.00000
195 -6.1885 2.00000
196 -6.0935 2.00000
197 -6.0805 2.00000
198 -6.0687 2.00000
199 -6.0412 2.00000
200 -6.0149 2.00000
201 -5.9598 2.00000
202 -5.9136 2.00000
203 -5.8685 2.00000
204 -5.8522 2.00000
205 -5.8065 2.00000
206 -5.7780 2.00000
207 -5.7495 2.00000
208 -5.7041 2.00000
209 -5.6663 2.00000
210 -5.6288 2.00000
211 -5.5800 2.00000
212 -5.5130 2.00000
213 -5.4785 2.00000
214 -5.4380 2.00000
215 -5.3818 2.00000
216 -5.3446 2.00000
217 -5.3118 2.00000
218 -5.2813 2.00000
219 -5.2208 2.00000
220 -5.1888 2.00000
221 -5.1595 2.00000
222 -5.1353 2.00000
223 -5.0953 2.00000
224 -4.9970 2.00000
225 -4.9861 2.00000
226 -4.9718 2.00000
227 -4.9411 2.00000
228 -4.9337 2.00000
229 -4.8811 2.00000
230 -4.7535 2.00000
231 -4.7067 2.00000
232 -4.6728 2.00000
233 -4.6392 2.00000
234 -4.5803 2.00000
235 -4.5575 2.00000
236 -4.5316 2.00000
237 -4.4574 2.00000
238 -4.4062 2.00000
239 -4.3535 2.00000
240 -4.3067 2.00000
241 -4.2269 2.00000
242 -4.1538 2.00000
243 -4.0939 2.00000
244 -4.0510 2.00000
245 -4.0132 2.00000
246 -3.9070 2.00000
247 -3.8980 2.00000
248 -3.8590 2.00000
249 -3.8401 2.00000
250 -3.8152 2.00000
251 -3.7702 2.00000
252 -3.7431 2.00000
253 -3.6904 2.00000
254 -3.6735 2.00000
255 -3.6067 2.00000
256 -3.5962 2.00000
257 -3.5239 2.00000
258 -3.4702 2.00000
259 -3.4234 2.00000
260 -3.3653 2.00000
261 -3.3434 2.00000
262 -3.3180 2.00000
263 -3.2283 2.00000
264 -3.1625 2.00000
265 -3.0855 2.00000
266 -2.9932 2.00000
267 -2.9219 2.00000
268 -2.8944 2.00000
269 -2.8350 2.00000
270 -2.7527 2.00001
271 -2.7349 2.00001
272 -2.7087 2.00002
273 -2.6844 2.00005
274 -2.6378 2.00019
275 -2.5758 2.00099
276 -2.5564 2.00157
277 -2.5226 2.00333
278 -2.4884 2.00669
279 -2.4761 2.00845
280 -2.4174 2.02240
281 -2.3940 2.03093
282 -2.3152 2.06500
283 -2.2461 2.05658
284 -2.2275 2.03577
285 -2.2055 1.99518
286 -2.1800 1.92225
287 -2.1431 1.76068
288 -2.0995 1.48459
289 -2.0416 1.01970
290 -2.0263 0.89028
291 -1.9812 0.53096
292 -1.9105 0.12258
293 -1.8381 -0.05151
294 -1.7547 -0.06182
295 -1.7306 -0.05136
296 -1.6808 -0.02944
297 -1.6302 -0.01376
298 -1.5422 -0.00247
299 -1.4691 -0.00042
300 -1.4279 -0.00014
301 -1.3757 -0.00003
302 -1.2903 -0.00000
303 -1.2784 -0.00000
304 -1.1974 -0.00000
305 -1.1380 -0.00000
306 -1.0725 -0.00000
307 -1.0053 -0.00000
308 -0.9125 -0.00000
309 -0.8105 -0.00000
310 -0.6993 -0.00000
311 -0.6645 -0.00000
312 -0.5958 -0.00000
313 -0.5383 -0.00000
314 -0.5000 -0.00000
315 -0.4323 -0.00000
316 -0.3671 -0.00000
317 -0.3030 -0.00000
318 -0.2574 -0.00000
319 -0.1937 -0.00000
320 -0.1525 -0.00000
321 -0.1149 -0.00000
322 -0.0577 -0.00000
323 -0.0071 -0.00000
324 0.0253 -0.00000
325 0.0783 -0.00000
326 0.1069 -0.00000
327 0.1498 -0.00000
328 0.1830 -0.00000
329 0.2081 -0.00000
330 0.2317 -0.00000
331 0.2846 -0.00000
332 0.3437 -0.00000
333 0.3712 -0.00000
334 0.4192 -0.00000
335 0.4433 -0.00000
336 0.4971 -0.00000
337 0.5215 -0.00000
338 0.5723 -0.00000
339 0.6523 -0.00000
340 0.6998 -0.00000
341 0.7074 -0.00000
342 0.7452 -0.00000
343 0.7677 -0.00000
344 0.7887 -0.00000
345 0.8300 -0.00000
346 0.8576 -0.00000
347 0.9081 -0.00000
348 0.9659 -0.00000
349 0.9833 -0.00000
350 1.0087 -0.00000
351 1.0534 -0.00000
352 1.0934 -0.00000
353 1.1254 -0.00000
354 1.1465 -0.00000
355 1.1917 -0.00000
356 1.2154 -0.00000
357 1.2386 -0.00000
358 1.2739 -0.00000
359 1.2851 -0.00000
360 1.3277 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0374 2.00000
2 -24.0097 2.00000
3 -23.8134 2.00000
4 -23.7690 2.00000
5 -23.7124 2.00000
6 -23.6490 2.00000
7 -23.6294 2.00000
8 -23.5563 2.00000
9 -23.5450 2.00000
10 -23.3897 2.00000
11 -23.3384 2.00000
12 -23.2799 2.00000
13 -23.0813 2.00000
14 -22.8657 2.00000
15 -22.8123 2.00000
16 -22.7477 2.00000
17 -22.6219 2.00000
18 -22.5886 2.00000
19 -22.4903 2.00000
20 -22.4394 2.00000
21 -22.3627 2.00000
22 -22.2183 2.00000
23 -22.2116 2.00000
24 -22.0645 2.00000
25 -21.9395 2.00000
26 -21.8792 2.00000
27 -21.6627 2.00000
28 -21.5873 2.00000
29 -21.4790 2.00000
30 -21.4248 2.00000
31 -21.3984 2.00000
32 -21.3002 2.00000
33 -20.9616 2.00000
34 -20.9227 2.00000
35 -20.7198 2.00000
36 -20.7032 2.00000
37 -20.6413 2.00000
38 -17.1048 2.00000
39 -14.9676 2.00000
40 -14.4765 2.00000
41 -13.1801 2.00000
42 -13.0894 2.00000
43 -12.8579 2.00000
44 -12.6827 2.00000
45 -12.5570 2.00000
46 -12.5155 2.00000
47 -12.4849 2.00000
48 -12.4210 2.00000
49 -12.3824 2.00000
50 -12.3607 2.00000
51 -12.2852 2.00000
52 -12.2413 2.00000
53 -12.1480 2.00000
54 -12.0428 2.00000
55 -11.8974 2.00000
56 -11.8213 2.00000
57 -11.8080 2.00000
58 -11.7585 2.00000
59 -11.6907 2.00000
60 -11.6473 2.00000
61 -11.5789 2.00000
62 -11.5047 2.00000
63 -11.4539 2.00000
64 -11.3617 2.00000
65 -11.2896 2.00000
66 -11.2073 2.00000
67 -11.1842 2.00000
68 -11.1611 2.00000
69 -11.0941 2.00000
70 -11.0391 2.00000
71 -10.9655 2.00000
72 -10.9216 2.00000
73 -10.8274 2.00000
74 -10.7812 2.00000
75 -10.7024 2.00000
76 -10.6211 2.00000
77 -10.5494 2.00000
78 -10.4768 2.00000
79 -10.4148 2.00000
80 -10.3390 2.00000
81 -10.2844 2.00000
82 -10.2293 2.00000
83 -10.1347 2.00000
84 -10.1067 2.00000
85 -10.0884 2.00000
86 -10.0361 2.00000
87 -9.9922 2.00000
88 -9.9684 2.00000
89 -9.9127 2.00000
90 -9.8726 2.00000
91 -9.8251 2.00000
92 -9.8184 2.00000
93 -9.7557 2.00000
94 -9.7400 2.00000
95 -9.6795 2.00000
96 -9.6477 2.00000
97 -9.6240 2.00000
98 -9.5767 2.00000
99 -9.5336 2.00000
100 -9.4964 2.00000
101 -9.4697 2.00000
102 -9.4448 2.00000
103 -9.3917 2.00000
104 -9.3576 2.00000
105 -9.3251 2.00000
106 -9.3174 2.00000
107 -9.2504 2.00000
108 -9.2144 2.00000
109 -9.1661 2.00000
110 -9.1425 2.00000
111 -9.1198 2.00000
112 -9.0850 2.00000
113 -9.0277 2.00000
114 -9.0073 2.00000
115 -8.9866 2.00000
116 -8.8870 2.00000
117 -8.8586 2.00000
118 -8.8173 2.00000
119 -8.7717 2.00000
120 -8.7155 2.00000
121 -8.6656 2.00000
122 -8.6420 2.00000
123 -8.6092 2.00000
124 -8.5617 2.00000
125 -8.5306 2.00000
126 -8.5165 2.00000
127 -8.4373 2.00000
128 -8.4118 2.00000
129 -8.3915 2.00000
130 -8.3531 2.00000
131 -8.3033 2.00000
132 -8.2366 2.00000
133 -8.2012 2.00000
134 -8.1782 2.00000
135 -8.1503 2.00000
136 -8.1017 2.00000
137 -8.0515 2.00000
138 -7.9939 2.00000
139 -7.9647 2.00000
140 -7.9527 2.00000
141 -7.9115 2.00000
142 -7.8638 2.00000
143 -7.8408 2.00000
144 -7.7849 2.00000
145 -7.7730 2.00000
146 -7.7419 2.00000
147 -7.7131 2.00000
148 -7.6519 2.00000
149 -7.5684 2.00000
150 -7.5441 2.00000
151 -7.5256 2.00000
152 -7.4967 2.00000
153 -7.4390 2.00000
154 -7.4105 2.00000
155 -7.3889 2.00000
156 -7.3594 2.00000
157 -7.3328 2.00000
158 -7.3110 2.00000
159 -7.2675 2.00000
160 -7.2433 2.00000
161 -7.2104 2.00000
162 -7.1740 2.00000
163 -7.1367 2.00000
164 -7.0815 2.00000
165 -7.0745 2.00000
166 -7.0540 2.00000
167 -7.0098 2.00000
168 -6.9847 2.00000
169 -6.9323 2.00000
170 -6.9113 2.00000
171 -6.8932 2.00000
172 -6.8763 2.00000
173 -6.8674 2.00000
174 -6.8661 2.00000
175 -6.8288 2.00000
176 -6.8036 2.00000
177 -6.7907 2.00000
178 -6.7520 2.00000
179 -6.7033 2.00000
180 -6.6742 2.00000
181 -6.5850 2.00000
182 -6.5693 2.00000
183 -6.5433 2.00000
184 -6.5261 2.00000
185 -6.4973 2.00000
186 -6.4760 2.00000
187 -6.4310 2.00000
188 -6.3849 2.00000
189 -6.3608 2.00000
190 -6.3458 2.00000
191 -6.3070 2.00000
192 -6.2793 2.00000
193 -6.2102 2.00000
194 -6.1616 2.00000
195 -6.1021 2.00000
196 -6.0750 2.00000
197 -6.0469 2.00000
198 -6.0216 2.00000
199 -5.9992 2.00000
200 -5.9743 2.00000
201 -5.9207 2.00000
202 -5.8812 2.00000
203 -5.8730 2.00000
204 -5.8353 2.00000
205 -5.8246 2.00000
206 -5.7979 2.00000
207 -5.7900 2.00000
208 -5.7287 2.00000
209 -5.7117 2.00000
210 -5.6653 2.00000
211 -5.6177 2.00000
212 -5.5922 2.00000
213 -5.5463 2.00000
214 -5.5116 2.00000
215 -5.4861 2.00000
216 -5.4359 2.00000
217 -5.3574 2.00000
218 -5.3379 2.00000
219 -5.2632 2.00000
220 -5.2074 2.00000
221 -5.1516 2.00000
222 -5.1093 2.00000
223 -5.0857 2.00000
224 -4.9956 2.00000
225 -4.9894 2.00000
226 -4.9460 2.00000
227 -4.7972 2.00000
228 -4.6736 2.00000
229 -4.6617 2.00000
230 -4.6454 2.00000
231 -4.6217 2.00000
232 -4.5715 2.00000
233 -4.5108 2.00000
234 -4.4884 2.00000
235 -4.4533 2.00000
236 -4.4352 2.00000
237 -4.4171 2.00000
238 -4.3699 2.00000
239 -4.3228 2.00000
240 -4.2886 2.00000
241 -4.2740 2.00000
242 -4.2240 2.00000
243 -4.2065 2.00000
244 -4.1721 2.00000
245 -4.1449 2.00000
246 -4.0945 2.00000
247 -4.0336 2.00000
248 -4.0052 2.00000
249 -3.9668 2.00000
250 -3.9538 2.00000
251 -3.9061 2.00000
252 -3.8561 2.00000
253 -3.7698 2.00000
254 -3.6993 2.00000
255 -3.6524 2.00000
256 -3.6039 2.00000
257 -3.5715 2.00000
258 -3.4895 2.00000
259 -3.4209 2.00000
260 -3.4100 2.00000
261 -3.3408 2.00000
262 -3.2855 2.00000
263 -3.1622 2.00000
264 -3.1292 2.00000
265 -3.0051 2.00000
266 -2.9808 2.00000
267 -2.9207 2.00000
268 -2.8478 2.00000
269 -2.7905 2.00000
270 -2.7610 2.00000
271 -2.6897 2.00004
272 -2.6816 2.00005
273 -2.6305 2.00024
274 -2.6035 2.00049
275 -2.5636 2.00132
276 -2.5438 2.00209
277 -2.5054 2.00477
278 -2.4843 2.00723
279 -2.4388 2.01612
280 -2.4195 2.02174
281 -2.4067 2.02611
282 -2.3712 2.04067
283 -2.3421 2.05404
284 -2.3028 2.06859
285 -2.2854 2.07091
286 -2.2597 2.06546
287 -2.2489 2.05888
288 -2.1772 1.91248
289 -2.0884 1.40205
290 -2.0662 1.22501
291 -1.9551 0.35258
292 -1.7942 -0.07092
293 -1.7722 -0.06768
294 -1.6987 -0.03685
295 -1.6231 -0.01220
296 -1.5642 -0.00397
297 -1.5346 -0.00208
298 -1.5030 -0.00099
299 -1.4554 -0.00029
300 -1.3758 -0.00003
301 -1.3062 -0.00000
302 -1.2398 -0.00000
303 -1.1548 -0.00000
304 -1.1219 -0.00000
305 -1.0523 -0.00000
306 -1.0111 -0.00000
307 -0.9439 -0.00000
308 -0.8968 -0.00000
309 -0.8526 -0.00000
310 -0.7999 -0.00000
311 -0.7470 -0.00000
312 -0.7128 -0.00000
313 -0.6364 -0.00000
314 -0.5572 -0.00000
315 -0.4605 -0.00000
316 -0.3929 -0.00000
317 -0.3701 -0.00000
318 -0.3235 -0.00000
319 -0.2671 -0.00000
320 -0.2159 -0.00000
321 -0.1777 -0.00000
322 -0.1227 -0.00000
323 -0.0802 -0.00000
324 -0.0256 -0.00000
325 0.1094 -0.00000
326 0.1299 -0.00000
327 0.1923 -0.00000
328 0.2263 -0.00000
329 0.2491 -0.00000
330 0.2745 -0.00000
331 0.2967 -0.00000
332 0.3403 -0.00000
333 0.3714 -0.00000
334 0.4108 -0.00000
335 0.4408 -0.00000
336 0.4592 -0.00000
337 0.5049 -0.00000
338 0.5380 -0.00000
339 0.5687 -0.00000
340 0.6103 -0.00000
341 0.6815 -0.00000
342 0.6998 -0.00000
343 0.7382 -0.00000
344 0.7565 -0.00000
345 0.7989 -0.00000
346 0.8541 -0.00000
347 0.8705 -0.00000
348 0.9279 -0.00000
349 0.9734 -0.00000
350 1.0095 -0.00000
351 1.0282 -0.00000
352 1.0524 -0.00000
353 1.1093 -0.00000
354 1.1351 -0.00000
355 1.1953 -0.00000
356 1.2352 -0.00000
357 1.2437 -0.00000
358 1.2764 -0.00000
359 1.3100 -0.00000
360 1.3266 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0360 2.00000
2 -24.0083 2.00000
3 -23.8145 2.00000
4 -23.7658 2.00000
5 -23.7105 2.00000
6 -23.6670 2.00000
7 -23.6326 2.00000
8 -23.5679 2.00000
9 -23.5254 2.00000
10 -23.3878 2.00000
11 -23.3275 2.00000
12 -23.2800 2.00000
13 -23.0827 2.00000
14 -22.8653 2.00000
15 -22.8167 2.00000
16 -22.7508 2.00000
17 -22.6351 2.00000
18 -22.5659 2.00000
19 -22.4972 2.00000
20 -22.4387 2.00000
21 -22.3624 2.00000
22 -22.2190 2.00000
23 -22.2113 2.00000
24 -22.0656 2.00000
25 -21.9399 2.00000
26 -21.8793 2.00000
27 -21.6626 2.00000
28 -21.5872 2.00000
29 -21.4790 2.00000
30 -21.4247 2.00000
31 -21.3985 2.00000
32 -21.2992 2.00000
33 -20.9613 2.00000
34 -20.9226 2.00000
35 -20.7199 2.00000
36 -20.7029 2.00000
37 -20.6415 2.00000
38 -17.1048 2.00000
39 -14.9676 2.00000
40 -14.4765 2.00000
41 -13.0947 2.00000
42 -13.0458 2.00000
43 -12.9003 2.00000
44 -12.7600 2.00000
45 -12.7210 2.00000
46 -12.6767 2.00000
47 -12.5926 2.00000
48 -12.4411 2.00000
49 -12.2608 2.00000
50 -12.2118 2.00000
51 -12.1448 2.00000
52 -12.1062 2.00000
53 -12.0890 2.00000
54 -11.9847 2.00000
55 -11.9235 2.00000
56 -11.8715 2.00000
57 -11.8288 2.00000
58 -11.7307 2.00000
59 -11.6760 2.00000
60 -11.6015 2.00000
61 -11.5772 2.00000
62 -11.5217 2.00000
63 -11.4712 2.00000
64 -11.4099 2.00000
65 -11.3585 2.00000
66 -11.2457 2.00000
67 -11.2298 2.00000
68 -11.1552 2.00000
69 -11.1263 2.00000
70 -11.0350 2.00000
71 -10.9596 2.00000
72 -10.9069 2.00000
73 -10.8150 2.00000
74 -10.7551 2.00000
75 -10.7271 2.00000
76 -10.6210 2.00000
77 -10.5433 2.00000
78 -10.4594 2.00000
79 -10.3695 2.00000
80 -10.2843 2.00000
81 -10.2633 2.00000
82 -10.1936 2.00000
83 -10.1575 2.00000
84 -10.1178 2.00000
85 -10.0977 2.00000
86 -10.0377 2.00000
87 -10.0161 2.00000
88 -9.9993 2.00000
89 -9.9364 2.00000
90 -9.9028 2.00000
91 -9.8667 2.00000
92 -9.8237 2.00000
93 -9.7980 2.00000
94 -9.7434 2.00000
95 -9.6936 2.00000
96 -9.6594 2.00000
97 -9.6370 2.00000
98 -9.5863 2.00000
99 -9.5473 2.00000
100 -9.5152 2.00000
101 -9.4833 2.00000
102 -9.4680 2.00000
103 -9.4428 2.00000
104 -9.3693 2.00000
105 -9.3186 2.00000
106 -9.2996 2.00000
107 -9.2513 2.00000
108 -9.2250 2.00000
109 -9.1703 2.00000
110 -9.1434 2.00000
111 -9.1198 2.00000
112 -9.0860 2.00000
113 -9.0590 2.00000
114 -9.0305 2.00000
115 -8.9576 2.00000
116 -8.9311 2.00000
117 -8.8866 2.00000
118 -8.7962 2.00000
119 -8.7573 2.00000
120 -8.7290 2.00000
121 -8.6837 2.00000
122 -8.6537 2.00000
123 -8.6005 2.00000
124 -8.5421 2.00000
125 -8.5039 2.00000
126 -8.4751 2.00000
127 -8.4465 2.00000
128 -8.3793 2.00000
129 -8.3489 2.00000
130 -8.3209 2.00000
131 -8.2799 2.00000
132 -8.2401 2.00000
133 -8.1695 2.00000
134 -8.1307 2.00000
135 -8.0971 2.00000
136 -8.0590 2.00000
137 -8.0010 2.00000
138 -7.9723 2.00000
139 -7.9266 2.00000
140 -7.8994 2.00000
141 -7.8699 2.00000
142 -7.8259 2.00000
143 -7.8116 2.00000
144 -7.7532 2.00000
145 -7.7080 2.00000
146 -7.6278 2.00000
147 -7.6212 2.00000
148 -7.5968 2.00000
149 -7.5658 2.00000
150 -7.5273 2.00000
151 -7.5063 2.00000
152 -7.4736 2.00000
153 -7.4430 2.00000
154 -7.4157 2.00000
155 -7.4037 2.00000
156 -7.3757 2.00000
157 -7.3521 2.00000
158 -7.3213 2.00000
159 -7.2962 2.00000
160 -7.2507 2.00000
161 -7.2346 2.00000
162 -7.2034 2.00000
163 -7.1769 2.00000
164 -7.1317 2.00000
165 -7.0952 2.00000
166 -7.0659 2.00000
167 -7.0279 2.00000
168 -6.9879 2.00000
169 -6.9690 2.00000
170 -6.9441 2.00000
171 -6.9156 2.00000
172 -6.8933 2.00000
173 -6.8762 2.00000
174 -6.8661 2.00000
175 -6.8540 2.00000
176 -6.8376 2.00000
177 -6.7766 2.00000
178 -6.7438 2.00000
179 -6.7110 2.00000
180 -6.6581 2.00000
181 -6.6360 2.00000
182 -6.6269 2.00000
183 -6.6076 2.00000
184 -6.5557 2.00000
185 -6.5458 2.00000
186 -6.5046 2.00000
187 -6.4680 2.00000
188 -6.4240 2.00000
189 -6.3878 2.00000
190 -6.3526 2.00000
191 -6.3131 2.00000
192 -6.2648 2.00000
193 -6.2451 2.00000
194 -6.2099 2.00000
195 -6.1768 2.00000
196 -6.1120 2.00000
197 -6.0840 2.00000
198 -6.0320 2.00000
199 -6.0255 2.00000
200 -6.0042 2.00000
201 -5.9726 2.00000
202 -5.9164 2.00000
203 -5.8700 2.00000
204 -5.8485 2.00000
205 -5.7966 2.00000
206 -5.7788 2.00000
207 -5.7542 2.00000
208 -5.7136 2.00000
209 -5.7033 2.00000
210 -5.6421 2.00000
211 -5.6212 2.00000
212 -5.5411 2.00000
213 -5.5033 2.00000
214 -5.4254 2.00000
215 -5.3656 2.00000
216 -5.3285 2.00000
217 -5.3114 2.00000
218 -5.2372 2.00000
219 -5.2115 2.00000
220 -5.1722 2.00000
221 -5.1414 2.00000
222 -5.1283 2.00000
223 -5.0674 2.00000
224 -5.0532 2.00000
225 -4.9883 2.00000
226 -4.9609 2.00000
227 -4.9119 2.00000
228 -4.8556 2.00000
229 -4.7916 2.00000
230 -4.7102 2.00000
231 -4.6920 2.00000
232 -4.6714 2.00000
233 -4.6321 2.00000
234 -4.5742 2.00000
235 -4.5060 2.00000
236 -4.4807 2.00000
237 -4.4503 2.00000
238 -4.3901 2.00000
239 -4.3613 2.00000
240 -4.3060 2.00000
241 -4.2563 2.00000
242 -4.2238 2.00000
243 -4.1458 2.00000
244 -4.1039 2.00000
245 -4.0650 2.00000
246 -4.0040 2.00000
247 -3.9904 2.00000
248 -3.9558 2.00000
249 -3.9057 2.00000
250 -3.8478 2.00000
251 -3.8039 2.00000
252 -3.7387 2.00000
253 -3.7104 2.00000
254 -3.6524 2.00000
255 -3.6167 2.00000
256 -3.5299 2.00000
257 -3.4588 2.00000
258 -3.4230 2.00000
259 -3.3984 2.00000
260 -3.3640 2.00000
261 -3.3057 2.00000
262 -3.2639 2.00000
263 -3.2088 2.00000
264 -3.1523 2.00000
265 -3.0441 2.00000
266 -3.0010 2.00000
267 -2.9529 2.00000
268 -2.9019 2.00000
269 -2.8523 2.00000
270 -2.8039 2.00000
271 -2.7421 2.00001
272 -2.6733 2.00007
273 -2.6446 2.00016
274 -2.6218 2.00030
275 -2.5744 2.00102
276 -2.5468 2.00196
277 -2.5191 2.00359
278 -2.4956 2.00581
279 -2.4493 2.01356
280 -2.4186 2.02201
281 -2.3961 2.03009
282 -2.3347 2.05732
283 -2.3076 2.06733
284 -2.2527 2.06154
285 -2.2360 2.04667
286 -2.1705 1.88702
287 -2.1320 1.69863
288 -2.1097 1.55669
289 -2.0443 1.04210
290 -2.0126 0.77665
291 -1.9711 0.45863
292 -1.9482 0.31065
293 -1.9109 0.12415
294 -1.7647 -0.06543
295 -1.7063 -0.04017
296 -1.6638 -0.02329
297 -1.5377 -0.00223
298 -1.5041 -0.00102
299 -1.4180 -0.00010
300 -1.3628 -0.00002
301 -1.3089 -0.00000
302 -1.2669 -0.00000
303 -1.2218 -0.00000
304 -1.1606 -0.00000
305 -1.1510 -0.00000
306 -1.0771 -0.00000
307 -1.0279 -0.00000
308 -0.9213 -0.00000
309 -0.8414 -0.00000
310 -0.7776 -0.00000
311 -0.7079 -0.00000
312 -0.6696 -0.00000
313 -0.5743 -0.00000
314 -0.5018 -0.00000
315 -0.4565 -0.00000
316 -0.3264 -0.00000
317 -0.2829 -0.00000
318 -0.2333 -0.00000
319 -0.2085 -0.00000
320 -0.1723 -0.00000
321 -0.0778 -0.00000
322 -0.0557 -0.00000
323 -0.0190 -0.00000
324 0.0232 -0.00000
325 0.0969 -0.00000
326 0.1360 -0.00000
327 0.1513 -0.00000
328 0.2192 -0.00000
329 0.2339 -0.00000
330 0.2636 -0.00000
331 0.3293 -0.00000
332 0.3719 -0.00000
333 0.4031 -0.00000
334 0.4320 -0.00000
335 0.4791 -0.00000
336 0.5312 -0.00000
337 0.5633 -0.00000
338 0.5917 -0.00000
339 0.6160 -0.00000
340 0.6419 -0.00000
341 0.6589 -0.00000
342 0.6998 -0.00000
343 0.7193 -0.00000
344 0.7446 -0.00000
345 0.7715 -0.00000
346 0.8136 -0.00000
347 0.8673 -0.00000
348 0.8934 -0.00000
349 0.9261 -0.00000
350 0.9651 -0.00000
351 1.0047 -0.00000
352 1.0259 -0.00000
353 1.0819 -0.00000
354 1.0848 -0.00000
355 1.1532 -0.00000
356 1.1785 -0.00000
357 1.1872 -0.00000
358 1.2240 -0.00000
359 1.2734 -0.00000
360 1.2989 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0361 2.00000
2 -24.0083 2.00000
3 -23.8139 2.00000
4 -23.7672 2.00000
5 -23.7109 2.00000
6 -23.6611 2.00000
7 -23.6380 2.00000
8 -23.5667 2.00000
9 -23.5277 2.00000
10 -23.3810 2.00000
11 -23.3328 2.00000
12 -23.2806 2.00000
13 -23.0819 2.00000
14 -22.8657 2.00000
15 -22.8153 2.00000
16 -22.7524 2.00000
17 -22.6344 2.00000
18 -22.5667 2.00000
19 -22.4961 2.00000
20 -22.4393 2.00000
21 -22.3624 2.00000
22 -22.2190 2.00000
23 -22.2113 2.00000
24 -22.0656 2.00000
25 -21.9399 2.00000
26 -21.8793 2.00000
27 -21.6626 2.00000
28 -21.5873 2.00000
29 -21.4789 2.00000
30 -21.4247 2.00000
31 -21.3985 2.00000
32 -21.2992 2.00000
33 -20.9613 2.00000
34 -20.9227 2.00000
35 -20.7199 2.00000
36 -20.7029 2.00000
37 -20.6415 2.00000
38 -17.1048 2.00000
39 -14.9676 2.00000
40 -14.4764 2.00000
41 -13.1195 2.00000
42 -12.9796 2.00000
43 -12.9139 2.00000
44 -12.8186 2.00000
45 -12.7765 2.00000
46 -12.6273 2.00000
47 -12.5086 2.00000
48 -12.4227 2.00000
49 -12.3481 2.00000
50 -12.2098 2.00000
51 -12.1585 2.00000
52 -12.1053 2.00000
53 -12.0701 2.00000
54 -11.9546 2.00000
55 -11.9299 2.00000
56 -11.8596 2.00000
57 -11.8234 2.00000
58 -11.7685 2.00000
59 -11.6961 2.00000
60 -11.6280 2.00000
61 -11.5682 2.00000
62 -11.4891 2.00000
63 -11.4496 2.00000
64 -11.3803 2.00000
65 -11.3258 2.00000
66 -11.2523 2.00000
67 -11.2381 2.00000
68 -11.1875 2.00000
69 -11.1512 2.00000
70 -11.0963 2.00000
71 -11.0084 2.00000
72 -10.8442 2.00000
73 -10.7956 2.00000
74 -10.7095 2.00000
75 -10.6423 2.00000
76 -10.5956 2.00000
77 -10.5429 2.00000
78 -10.5173 2.00000
79 -10.4197 2.00000
80 -10.3070 2.00000
81 -10.2818 2.00000
82 -10.2133 2.00000
83 -10.1601 2.00000
84 -10.1267 2.00000
85 -10.0930 2.00000
86 -10.0535 2.00000
87 -10.0293 2.00000
88 -9.9875 2.00000
89 -9.9377 2.00000
90 -9.8725 2.00000
91 -9.8474 2.00000
92 -9.8264 2.00000
93 -9.7772 2.00000
94 -9.7306 2.00000
95 -9.7183 2.00000
96 -9.6702 2.00000
97 -9.6090 2.00000
98 -9.5780 2.00000
99 -9.5550 2.00000
100 -9.5086 2.00000
101 -9.4786 2.00000
102 -9.4676 2.00000
103 -9.4238 2.00000
104 -9.3879 2.00000
105 -9.3159 2.00000
106 -9.2897 2.00000
107 -9.2590 2.00000
108 -9.2338 2.00000
109 -9.1652 2.00000
110 -9.1567 2.00000
111 -9.1257 2.00000
112 -9.0939 2.00000
113 -9.0496 2.00000
114 -9.0010 2.00000
115 -8.9602 2.00000
116 -8.9166 2.00000
117 -8.8829 2.00000
118 -8.8276 2.00000
119 -8.7809 2.00000
120 -8.7333 2.00000
121 -8.6719 2.00000
122 -8.6581 2.00000
123 -8.6030 2.00000
124 -8.5665 2.00000
125 -8.5291 2.00000
126 -8.4525 2.00000
127 -8.4285 2.00000
128 -8.3792 2.00000
129 -8.3390 2.00000
130 -8.2980 2.00000
131 -8.2690 2.00000
132 -8.2229 2.00000
133 -8.1961 2.00000
134 -8.1282 2.00000
135 -8.1064 2.00000
136 -8.0816 2.00000
137 -8.0256 2.00000
138 -7.9607 2.00000
139 -7.9346 2.00000
140 -7.8969 2.00000
141 -7.8619 2.00000
142 -7.8127 2.00000
143 -7.7874 2.00000
144 -7.7324 2.00000
145 -7.7131 2.00000
146 -7.6747 2.00000
147 -7.6221 2.00000
148 -7.6073 2.00000
149 -7.5592 2.00000
150 -7.5369 2.00000
151 -7.5004 2.00000
152 -7.4668 2.00000
153 -7.4494 2.00000
154 -7.4054 2.00000
155 -7.3818 2.00000
156 -7.3564 2.00000
157 -7.3532 2.00000
158 -7.3204 2.00000
159 -7.2809 2.00000
160 -7.2680 2.00000
161 -7.2325 2.00000
162 -7.2147 2.00000
163 -7.1848 2.00000
164 -7.1256 2.00000
165 -7.0867 2.00000
166 -7.0508 2.00000
167 -7.0398 2.00000
168 -7.0185 2.00000
169 -6.9857 2.00000
170 -6.9398 2.00000
171 -6.9118 2.00000
172 -6.8933 2.00000
173 -6.8762 2.00000
174 -6.8661 2.00000
175 -6.8497 2.00000
176 -6.8238 2.00000
177 -6.7903 2.00000
178 -6.7465 2.00000
179 -6.6981 2.00000
180 -6.6836 2.00000
181 -6.6372 2.00000
182 -6.6091 2.00000
183 -6.5809 2.00000
184 -6.5632 2.00000
185 -6.5264 2.00000
186 -6.5081 2.00000
187 -6.4717 2.00000
188 -6.4319 2.00000
189 -6.3939 2.00000
190 -6.3593 2.00000
191 -6.3083 2.00000
192 -6.2975 2.00000
193 -6.2607 2.00000
194 -6.1929 2.00000
195 -6.1707 2.00000
196 -6.1048 2.00000
197 -6.0718 2.00000
198 -6.0464 2.00000
199 -6.0288 2.00000
200 -6.0142 2.00000
201 -5.9326 2.00000
202 -5.9019 2.00000
203 -5.8816 2.00000
204 -5.8523 2.00000
205 -5.8107 2.00000
206 -5.7699 2.00000
207 -5.7598 2.00000
208 -5.7156 2.00000
209 -5.6907 2.00000
210 -5.6663 2.00000
211 -5.6196 2.00000
212 -5.5527 2.00000
213 -5.5075 2.00000
214 -5.4378 2.00000
215 -5.3597 2.00000
216 -5.3366 2.00000
217 -5.2925 2.00000
218 -5.2350 2.00000
219 -5.2209 2.00000
220 -5.1744 2.00000
221 -5.1339 2.00000
222 -5.0971 2.00000
223 -5.0526 2.00000
224 -4.9984 2.00000
225 -4.9903 2.00000
226 -4.9680 2.00000
227 -4.9478 2.00000
228 -4.8266 2.00000
229 -4.7695 2.00000
230 -4.7342 2.00000
231 -4.7060 2.00000
232 -4.6503 2.00000
233 -4.6089 2.00000
234 -4.5628 2.00000
235 -4.5419 2.00000
236 -4.5136 2.00000
237 -4.4540 2.00000
238 -4.4249 2.00000
239 -4.3776 2.00000
240 -4.3444 2.00000
241 -4.2890 2.00000
242 -4.2327 2.00000
243 -4.2159 2.00000
244 -4.0892 2.00000
245 -4.0526 2.00000
246 -3.9999 2.00000
247 -3.9607 2.00000
248 -3.9074 2.00000
249 -3.8592 2.00000
250 -3.8379 2.00000
251 -3.7554 2.00000
252 -3.7289 2.00000
253 -3.6998 2.00000
254 -3.6665 2.00000
255 -3.5872 2.00000
256 -3.5400 2.00000
257 -3.4649 2.00000
258 -3.4528 2.00000
259 -3.3812 2.00000
260 -3.3749 2.00000
261 -3.3288 2.00000
262 -3.3058 2.00000
263 -3.1837 2.00000
264 -3.0994 2.00000
265 -3.0887 2.00000
266 -2.9840 2.00000
267 -2.9605 2.00000
268 -2.9350 2.00000
269 -2.8339 2.00000
270 -2.7820 2.00000
271 -2.7399 2.00001
272 -2.6832 2.00005
273 -2.6547 2.00012
274 -2.6185 2.00033
275 -2.5847 2.00079
276 -2.5647 2.00129
277 -2.5288 2.00292
278 -2.4972 2.00562
279 -2.4711 2.00925
280 -2.4241 2.02029
281 -2.3592 2.04618
282 -2.3243 2.06164
283 -2.2825 2.07089
284 -2.2464 2.05688
285 -2.2256 2.03291
286 -2.2016 1.98583
287 -2.1751 1.90472
288 -2.0715 1.26889
289 -2.0653 1.21801
290 -2.0285 0.90849
291 -1.9633 0.40518
292 -1.8584 -0.02430
293 -1.8181 -0.06585
294 -1.7961 -0.07089
295 -1.7423 -0.05663
296 -1.6706 -0.02565
297 -1.5906 -0.00674
298 -1.5216 -0.00155
299 -1.4751 -0.00049
300 -1.4144 -0.00009
301 -1.3824 -0.00003
302 -1.2479 -0.00000
303 -1.2211 -0.00000
304 -1.1621 -0.00000
305 -1.0763 -0.00000
306 -1.0377 -0.00000
307 -1.0144 -0.00000
308 -0.8945 -0.00000
309 -0.8328 -0.00000
310 -0.7868 -0.00000
311 -0.6806 -0.00000
312 -0.6409 -0.00000
313 -0.5689 -0.00000
314 -0.5217 -0.00000
315 -0.4143 -0.00000
316 -0.3434 -0.00000
317 -0.3147 -0.00000
318 -0.2385 -0.00000
319 -0.1971 -0.00000
320 -0.1709 -0.00000
321 -0.1064 -0.00000
322 -0.0558 -0.00000
323 -0.0205 -0.00000
324 0.0431 -0.00000
325 0.1110 -0.00000
326 0.1476 -0.00000
327 0.1871 -0.00000
328 0.2057 -0.00000
329 0.2288 -0.00000
330 0.2449 -0.00000
331 0.3090 -0.00000
332 0.3417 -0.00000
333 0.4083 -0.00000
334 0.4147 -0.00000
335 0.4421 -0.00000
336 0.4875 -0.00000
337 0.5050 -0.00000
338 0.5796 -0.00000
339 0.6218 -0.00000
340 0.6630 -0.00000
341 0.6967 -0.00000
342 0.7167 -0.00000
343 0.7479 -0.00000
344 0.7836 -0.00000
345 0.7975 -0.00000
346 0.8403 -0.00000
347 0.8705 -0.00000
348 0.8944 -0.00000
349 0.9578 -0.00000
350 0.9664 -0.00000
351 0.9968 -0.00000
352 1.0213 -0.00000
353 1.0713 -0.00000
354 1.0841 -0.00000
355 1.1127 -0.00000
356 1.1541 -0.00000
357 1.1991 -0.00000
358 1.2497 -0.00000
359 1.2788 -0.00000
360 1.2975 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.496 27.207 0.003 0.022 0.002 0.005 0.042 0.004
27.207 37.974 0.004 0.031 0.003 0.006 0.059 0.006
0.003 0.004 4.330 0.000 -0.002 8.078 0.001 -0.003
0.022 0.031 0.000 4.329 0.000 0.001 8.076 0.000
0.002 0.003 -0.002 0.000 4.326 -0.003 0.000 8.070
0.005 0.006 8.078 0.001 -0.003 15.078 0.002 -0.006
0.042 0.059 0.001 8.076 0.000 0.002 15.075 0.000
0.004 0.006 -0.003 0.000 8.070 -0.006 0.000 15.064
total augmentation occupancy for first ion, spin component: 1
6.873 -3.180 -0.994 1.767 -0.016 0.374 -0.677 0.007
-3.180 1.796 0.686 -1.407 0.026 -0.225 0.476 -0.006
-0.994 0.686 2.851 -0.406 -0.413 -0.798 0.127 0.234
1.767 -1.407 -0.406 3.840 -0.282 0.119 -1.119 0.126
-0.016 0.026 -0.413 -0.282 3.313 0.236 0.129 -0.827
0.374 -0.225 -0.798 0.119 0.236 0.246 -0.040 -0.094
-0.677 0.476 0.127 -1.119 0.129 -0.040 0.347 -0.047
0.007 -0.006 0.234 0.126 -0.827 -0.094 -0.047 0.234
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 183366.01327182090.76281************ -71.14869 -27.83515 17.18451
Hartree187679.75179186689.47942************ -116.47103 -13.97891 82.66862
E(xc) -2231.67944 -2228.04048 -2228.47138 -1.51205 -0.00491 0.15627
Local ************************368828.29243 134.10833 40.97214 -112.79182
n-local 2007.92528 1888.29144 1934.23897 40.70452 -1.58712 -4.74769
augment -164.23421 -152.05079 -168.90401 -4.92397 0.29325 1.07566
Kinetic 7490.49542 7388.60541 7449.57956 28.92461 3.48291 25.77245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5039209 -25.3975152 10.7943046 9.6817193 1.3422177 9.3179926
in kB -1.5318098 -5.1845111 2.2034908 1.9763737 0.2739930 1.9021245
external PRESSURE = -1.5042767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.518E+01 -.535E+02 0.175E+03 0.494E+01 0.526E+02 -.182E+03 -.554E+00 0.214E+00 0.641E+01 -.109E-02 -.659E-02 -.102E-02
-.266E+02 0.140E+02 0.160E+03 0.258E+02 -.133E+02 -.167E+03 0.433E+00 -.822E+00 0.672E+01 -.104E-02 -.108E-01 -.162E-02
0.194E+01 -.482E+01 0.411E+03 -.187E+01 0.484E+01 -.412E+03 -.459E-01 -.537E-01 0.164E+01 -.506E-03 -.751E-02 -.352E-02
0.273E+01 -.309E+01 0.412E+03 -.279E+01 0.335E+01 -.413E+03 0.125E+00 -.797E-01 0.130E+01 0.169E-03 -.881E-02 -.297E-02
-.483E+00 0.201E+01 0.294E+03 0.100E+01 -.183E+01 -.294E+03 -.189E+00 -.640E+00 -.327E+00 0.681E-04 -.843E-02 -.197E-02
0.885E+01 -.138E+02 0.164E+03 -.991E+01 0.160E+02 -.172E+03 0.137E+01 -.380E+01 0.658E+01 -.142E-02 -.187E-02 -.555E-02
0.134E+01 -.308E+01 0.519E+03 -.141E+01 0.306E+01 -.522E+03 0.878E-01 0.251E-01 0.254E+01 0.769E-04 -.793E-02 -.156E-03
0.149E+02 -.643E+02 0.188E+03 -.145E+02 0.637E+02 -.195E+03 0.155E-01 0.449E+00 0.604E+01 -.329E-03 0.199E-02 -.127E-01
-.639E+01 -.179E+01 0.427E+03 0.638E+01 0.159E+01 -.428E+03 0.144E+00 0.299E+00 0.155E+01 0.160E-03 0.685E-02 -.311E-02
0.319E+01 -.404E+01 0.417E+03 -.302E+01 0.387E+01 -.418E+03 -.139E+00 0.212E+00 0.116E+01 -.773E-04 0.309E-02 -.350E-02
-.318E+01 -.105E+02 0.292E+03 0.201E+01 0.988E+01 -.292E+03 0.110E+01 0.387E+00 -.753E-01 -.216E-03 -.212E-02 -.655E-02
0.479E+01 -.551E+01 0.185E+03 -.423E+01 0.409E+01 -.190E+03 -.116E+01 0.172E+01 0.326E+01 0.877E-03 0.503E-02 -.290E-02
-.156E+01 -.236E+01 0.524E+03 0.185E+01 0.207E+01 -.527E+03 -.206E+00 0.152E+00 0.237E+01 -.248E-03 0.560E-02 0.763E-03
-.290E+02 0.272E+02 0.230E+03 0.295E+02 -.275E+02 -.238E+03 -.150E+01 0.313E+00 0.749E+01 -.149E-02 0.689E-02 -.850E-03
-.401E+01 0.624E+01 0.427E+03 0.394E+01 -.625E+01 -.428E+03 -.117E+00 -.214E+00 0.773E+00 0.104E-02 0.827E-02 0.186E-03
-.580E+01 0.414E+01 0.414E+03 0.603E+01 -.432E+01 -.416E+03 -.315E+00 0.680E-01 0.119E+01 0.353E-03 0.947E-02 -.485E-03
-.190E+02 0.785E+01 0.303E+03 0.184E+02 -.811E+01 -.302E+03 0.639E+00 0.338E+00 -.245E+00 -.136E-03 0.829E-02 -.291E-02
-.538E+02 0.404E+01 0.194E+03 0.527E+02 -.527E+01 -.199E+03 0.613E+00 0.121E+01 0.411E+01 -.300E-02 0.692E-02 0.282E-02
-.359E+01 0.373E+01 0.525E+03 0.355E+01 -.404E+01 -.528E+03 -.347E-02 0.286E+00 0.237E+01 0.634E-03 0.858E-02 -.143E-02
-.895E+01 0.573E+02 0.165E+03 0.970E+01 -.573E+02 -.176E+03 -.102E+01 0.161E+01 0.113E+02 0.154E-02 -.425E-02 0.320E-02
0.196E+00 0.240E+01 0.413E+03 -.218E+00 -.233E+01 -.415E+03 -.218E+00 -.337E+00 0.140E+01 -.350E-03 -.738E-02 -.260E-03
-.346E+01 0.770E+01 0.410E+03 0.348E+01 -.721E+01 -.411E+03 0.125E+00 -.358E+00 0.106E+01 0.238E-04 -.431E-02 0.612E-04
-.760E+01 0.208E+02 0.308E+03 0.771E+01 -.206E+02 -.306E+03 0.231E+00 -.498E+00 -.222E+01 0.556E-03 0.220E-02 0.191E-02
-.946E+00 0.377E+01 0.519E+03 0.975E+00 -.319E+01 -.522E+03 -.156E-02 -.613E+00 0.269E+01 -.951E-04 -.597E-02 -.237E-02
-.494E+01 -.593E+01 0.411E+03 0.503E+01 0.550E+01 -.413E+03 0.172E-01 0.466E+00 0.146E+01 -.115E-02 -.103E-01 -.229E-02
-.756E+01 -.900E+01 0.282E+03 0.702E+01 0.880E+01 -.283E+03 0.303E+00 0.836E+00 0.143E+01 -.456E-03 -.730E-02 -.124E-02
0.430E+01 -.251E+00 0.405E+03 -.412E+01 0.226E-01 -.406E+03 -.252E+00 0.215E+00 0.899E+00 0.476E-03 -.885E-02 -.122E-02
-.117E+02 -.313E+02 0.172E+03 0.125E+02 0.297E+02 -.178E+03 -.209E+01 0.215E+01 0.470E+01 0.953E-03 -.769E-02 -.428E-02
-.790E+00 -.214E+01 0.516E+03 0.111E+01 0.165E+01 -.518E+03 -.282E+00 0.443E+00 0.234E+01 0.942E-04 -.984E-02 -.172E-02
0.323E+02 -.236E+02 0.161E+03 -.301E+02 0.232E+02 -.171E+03 -.148E+01 0.871E+00 0.102E+02 0.968E-03 -.542E-02 -.461E-02
-.466E+00 -.323E+01 0.520E+03 0.540E+00 0.320E+01 -.523E+03 -.102E+00 0.460E-01 0.284E+01 -.906E-04 -.965E-02 -.876E-03
0.245E+01 -.971E+01 0.427E+03 -.246E+01 0.947E+01 -.428E+03 -.497E-02 0.140E+00 0.147E+01 0.453E-03 -.870E-03 -.397E-02
0.886E+01 -.177E+02 0.296E+03 -.872E+01 0.177E+02 -.297E+03 -.317E+00 0.260E+00 0.103E+01 0.200E-03 -.485E-02 -.599E-02
-.534E+01 -.108E+02 0.415E+03 0.535E+01 0.106E+02 -.416E+03 -.723E-01 0.169E+00 0.792E+00 0.148E-03 -.436E-02 -.396E-02
-.131E+02 -.952E+01 0.298E+03 0.122E+02 0.914E+01 -.297E+03 0.103E+01 0.372E+00 -.860E+00 -.157E-03 -.816E-02 -.504E-02
-.400E+01 -.208E+02 0.201E+03 0.405E+01 0.199E+02 -.207E+03 -.358E+00 0.422E+00 0.518E+01 0.454E-04 0.836E-03 -.635E-02
-.105E+01 -.668E+01 0.526E+03 0.118E+01 0.621E+01 -.528E+03 -.998E-01 0.474E+00 0.259E+01 -.145E-04 -.184E-02 0.508E-03
0.162E+01 0.250E+02 0.209E+03 -.410E+01 -.238E+02 -.214E+03 0.239E+01 0.181E-01 0.593E+01 0.114E-02 0.121E-02 -.717E-02
0.306E+01 -.389E+01 0.525E+03 -.310E+01 0.378E+01 -.528E+03 0.357E-02 0.156E+00 0.267E+01 0.139E-03 0.126E-02 0.745E-03
0.495E+01 0.443E+01 0.416E+03 -.507E+01 -.435E+01 -.417E+03 -.587E-01 -.243E+00 0.141E+01 0.705E-03 0.102E-01 -.107E-02
0.154E+02 0.582E+01 0.304E+03 -.135E+02 -.491E+01 -.303E+03 -.197E+01 -.678E+00 -.931E+00 0.414E-03 0.651E-02 -.441E-02
0.332E+01 0.239E+01 0.430E+03 -.332E+01 -.189E+01 -.431E+03 0.140E+00 -.395E+00 0.933E+00 -.460E-03 0.945E-02 -.164E-02
0.341E+00 -.521E-01 0.325E+03 -.714E+00 -.204E+00 -.324E+03 0.730E+00 -.485E+00 -.157E+01 0.132E-03 0.342E-02 -.517E-02
0.276E+02 -.151E+02 0.194E+03 -.290E+02 0.180E+02 -.199E+03 0.136E+01 -.533E+01 0.183E+01 -.852E-03 0.101E-01 0.167E-02
0.339E+01 0.190E+01 0.527E+03 -.334E+01 -.196E+01 -.529E+03 -.254E-01 0.133E-02 0.245E+01 -.304E-03 0.980E-02 -.197E-03
0.788E+01 -.804E+01 0.204E+03 -.779E+01 0.968E+01 -.208E+03 -.365E+00 -.261E+01 0.294E+01 0.190E-02 0.982E-02 -.170E-02
0.246E-01 0.265E+01 0.521E+03 -.862E-01 -.266E+01 -.524E+03 0.913E-02 0.110E+00 0.265E+01 0.284E-03 0.939E-02 -.728E-03
0.120E+00 0.664E+01 0.411E+03 -.118E+00 -.692E+01 -.413E+03 -.388E-02 0.347E+00 0.164E+01 0.769E-03 0.761E-03 -.237E-03
0.147E+01 0.199E+01 0.292E+03 -.534E+00 -.152E+01 -.291E+03 -.110E+01 0.242E+00 0.889E-01 -.518E-04 0.600E-02 -.681E-03
0.801E+01 0.725E+01 0.418E+03 -.804E+01 -.715E+01 -.419E+03 0.327E-01 -.976E-01 0.127E+01 -.149E-02 0.402E-02 0.209E-03
0.102E+02 0.223E+01 0.294E+03 -.105E+02 -.259E+01 -.294E+03 0.371E+00 0.166E+00 -.289E+00 -.591E-03 0.867E-02 -.208E-03
-.694E+01 -.107E+02 0.166E+03 0.579E+01 0.113E+02 -.172E+03 0.115E+01 -.914E+00 0.544E+01 -.528E-03 -.378E-02 0.842E-02
0.173E+01 0.407E+01 0.519E+03 -.177E+01 -.420E+01 -.522E+03 0.757E-01 0.155E-01 0.267E+01 -.235E-03 0.202E-02 -.276E-02
0.152E+02 0.367E+02 0.157E+03 -.138E+02 -.361E+02 -.164E+03 -.283E+00 -.809E+00 0.569E+01 0.236E-03 -.459E-02 -.199E-02
-.168E+01 0.435E+01 0.518E+03 0.175E+01 -.438E+01 -.521E+03 -.145E+00 0.103E+00 0.289E+01 0.379E-03 -.137E-02 -.258E-02
0.121E+01 0.118E+02 0.284E+03 -.180E+01 -.121E+02 -.283E+03 0.489E+00 0.693E-02 -.442E+00 0.576E-03 -.441E-02 0.420E-03
0.207E+01 0.125E+01 0.518E+03 -.222E+01 -.101E+01 -.521E+03 0.116E+00 -.209E+00 0.230E+01 0.988E-04 -.767E-02 -.199E-02
0.166E+02 -.620E+01 0.291E+03 -.147E+02 0.730E+01 -.290E+03 -.195E+01 -.461E+00 -.478E+00 0.935E-03 -.893E-02 -.275E-02
-.112E+01 -.557E+01 0.519E+03 0.101E+01 0.548E+01 -.522E+03 0.303E-01 0.150E+00 0.259E+01 0.206E-04 -.603E-02 0.232E-03
-.627E+01 -.248E+02 0.310E+03 0.589E+01 0.246E+02 -.310E+03 -.232E+00 0.115E+01 -.511E+00 -.712E-03 0.147E-02 -.665E-02
-.182E+01 -.546E+00 0.530E+03 0.183E+01 0.699E+00 -.533E+03 -.827E-01 -.121E+00 0.285E+01 -.147E-03 0.796E-02 0.387E-03
0.553E+01 0.913E+01 0.320E+03 -.401E+01 -.886E+01 -.320E+03 -.131E+01 -.286E+00 -.243E+00 -.234E-03 0.102E-01 -.529E-03
0.174E+01 0.535E+01 0.527E+03 -.172E+01 -.476E+01 -.529E+03 -.181E-01 -.517E+00 0.217E+01 -.744E-03 0.592E-02 -.222E-02
0.134E+02 0.122E+02 0.294E+03 -.116E+02 -.115E+02 -.294E+03 -.160E+01 -.809E+00 0.596E-01 -.407E-03 -.227E-02 0.145E-02
-.271E+02 0.389E+02 -.375E+03 0.284E+02 -.595E+02 0.387E+03 -.897E+00 0.210E+02 -.113E+02 0.288E-02 -.665E-02 -.445E-02
0.574E+02 -.182E+02 -.605E+03 -.801E+02 0.267E+02 0.603E+03 0.225E+02 -.875E+01 0.312E+01 0.137E-01 -.755E-02 0.213E-01
-.457E+02 0.480E+02 -.325E+03 0.564E+02 -.567E+02 0.334E+03 -.108E+02 0.844E+01 -.934E+01 0.367E-02 -.106E-02 0.442E-02
0.415E+02 0.666E+02 -.116E+03 -.481E+02 -.732E+02 0.112E+03 0.721E+01 0.629E+01 0.431E+01 0.335E-02 0.170E-02 -.812E-02
0.907E+01 0.374E+01 -.419E+03 -.719E+01 -.140E+01 0.433E+03 -.229E+01 -.186E+01 -.142E+02 0.591E-02 -.512E-02 0.608E-02
-.409E+02 0.785E+02 -.576E+03 0.452E+02 -.951E+02 0.576E+03 -.460E+01 0.170E+02 0.638E+00 -.202E-02 0.126E-01 0.165E-01
0.232E+02 0.125E+02 -.346E+03 -.334E+02 -.146E+02 0.360E+03 0.101E+02 0.170E+01 -.138E+02 -.256E-02 0.112E-01 -.375E-02
-.473E+02 -.587E+02 -.251E+03 0.644E+02 0.767E+02 0.257E+03 -.175E+02 -.180E+02 -.512E+01 0.272E-02 0.130E-01 -.518E-02
-.236E+02 0.614E+02 -.595E+02 0.246E+02 -.842E+02 0.520E+02 -.698E+00 0.233E+02 0.769E+01 0.289E-02 -.518E-02 -.311E-02
-.647E+01 -.897E+02 -.334E+03 0.317E+01 0.995E+02 0.339E+03 0.335E+01 -.960E+01 -.497E+01 0.828E-02 -.485E-02 -.861E-02
-.325E+02 -.624E+02 -.496E+03 0.471E+02 0.734E+02 0.487E+03 -.142E+02 -.109E+02 0.102E+02 -.202E-02 0.244E-02 0.108E-01
0.930E+01 0.221E+02 -.171E+03 -.107E+02 -.298E+02 0.171E+03 0.131E+01 0.744E+01 0.904E+00 0.467E-02 -.444E-02 -.642E-02
0.186E+02 -.362E+02 -.155E+03 -.240E+02 0.445E+02 0.154E+03 0.539E+01 -.867E+01 0.174E+01 0.154E-02 0.529E-03 -.124E-01
-.266E+02 -.520E+02 -.299E+03 0.313E+02 0.563E+02 0.301E+03 -.484E+01 -.392E+01 -.191E+01 -.241E-02 -.634E-02 -.907E-02
-.474E+02 -.907E+02 -.539E+03 0.603E+02 0.102E+03 0.537E+03 -.129E+02 -.116E+02 0.158E+01 -.236E-02 -.354E-02 0.424E-02
-.238E+02 0.473E+02 -.886E+02 0.254E+02 -.677E+02 0.860E+02 -.140E+01 0.209E+02 0.273E+01 -.442E-02 -.800E-02 -.550E-02
0.341E+02 0.691E+01 -.557E+03 -.497E+02 0.667E+00 0.557E+03 0.160E+02 -.786E+01 0.858E+00 -.507E-02 -.885E-02 0.124E-01
-.334E+02 -.649E+02 -.242E+03 0.470E+02 0.704E+02 0.231E+03 -.131E+02 -.527E+01 0.105E+02 0.194E-02 -.986E-02 -.374E-02
-.493E+02 0.657E+02 -.324E+03 0.597E+02 -.783E+02 0.317E+03 -.107E+02 0.131E+02 0.667E+01 -.147E-02 0.129E-02 0.528E-02
0.383E+02 -.143E+01 -.109E+03 -.562E+02 0.124E+02 0.103E+03 0.184E+02 -.109E+02 0.586E+01 0.588E-03 0.894E-02 -.245E-02
-.484E+02 0.558E+02 -.234E+03 0.571E+02 -.691E+02 0.236E+03 -.860E+01 0.136E+02 -.205E+01 -.204E-02 0.112E-02 0.498E-02
0.713E+02 0.576E+02 -.111E+03 -.746E+02 -.650E+02 0.107E+03 0.333E+01 0.731E+01 0.341E+01 0.116E-02 0.114E-01 0.604E-02
-.195E+02 -.215E+02 -.130E+03 0.191E+02 0.704E+01 0.131E+03 0.499E-01 0.144E+02 -.909E+00 0.518E-02 0.672E-02 -.487E-02
-.154E+03 -.109E+02 -.253E+03 0.176E+03 0.187E+02 0.254E+03 -.223E+02 -.838E+01 -.786E+00 -.809E-02 0.104E-01 -.840E-02
0.205E+01 0.573E+02 -.552E+03 -.373E+01 -.747E+02 0.550E+03 0.141E+01 0.179E+02 0.338E+01 0.419E-02 0.391E-02 0.176E-01
0.850E+02 0.141E+02 -.393E+03 -.992E+02 -.866E+01 0.416E+03 0.142E+02 -.581E+01 -.228E+02 0.632E-02 0.704E-02 -.183E-03
0.556E+02 0.964E+02 -.224E+03 -.576E+02 -.115E+03 0.225E+03 0.169E+01 0.190E+02 -.827E+00 0.540E-02 0.922E-02 -.410E-02
0.632E+02 -.761E+02 -.479E+02 -.747E+02 0.876E+02 0.474E+02 0.116E+02 -.114E+02 0.281E+00 0.151E-02 0.251E-02 -.151E-01
-.214E+02 -.275E+02 -.286E+03 0.302E+02 0.396E+02 0.277E+03 -.893E+01 -.120E+02 0.823E+01 0.125E-02 0.834E-02 -.803E-02
0.206E+02 0.956E+01 -.442E+03 -.201E+02 -.232E+02 0.455E+03 -.208E+00 0.141E+02 -.131E+02 -.710E-02 -.278E-02 -.242E-02
0.441E+02 -.176E+02 -.425E+03 -.610E+02 0.265E+02 0.413E+03 0.168E+02 -.878E+01 0.127E+02 -.832E-03 -.201E-02 0.808E-02
0.113E+02 -.547E+02 -.423E+03 0.304E+00 0.608E+02 0.418E+03 -.117E+02 -.564E+01 0.480E+01 0.314E-02 -.750E-02 -.142E-02
0.265E+01 -.174E+02 -.872E+02 -.650E+01 0.306E+02 0.825E+02 0.409E+01 -.133E+02 0.512E+01 -.454E-02 -.193E-03 0.186E-02
0.590E+02 0.421E+02 -.357E+03 -.750E+02 -.361E+02 0.351E+03 0.166E+02 -.654E+01 0.565E+01 -.581E-03 -.488E-02 0.551E-02
0.599E+01 -.532E+02 -.368E+03 -.812E+00 0.638E+02 0.374E+03 -.484E+01 -.106E+02 -.683E+01 -.466E-02 -.722E-02 0.104E-02
-.815E+01 0.727E+01 0.579E+02 0.140E+02 -.285E+01 -.664E+02 -.595E+01 -.440E+01 0.865E+01 -.872E-02 0.136E-01 -.191E-02
-.445E+02 0.164E+03 -.661E+03 0.413E+02 -.191E+03 0.651E+03 0.373E+01 0.269E+02 0.102E+02 0.275E-02 -.231E-02 0.239E-02
0.152E+02 -.110E+01 -.296E+03 -.157E+02 0.233E+01 0.296E+03 0.101E+01 -.126E+01 -.304E+00 0.414E-02 -.459E-02 0.439E-02
-.319E+02 -.136E+02 -.362E+03 0.298E+02 0.918E+01 0.360E+03 0.178E+01 0.449E+01 0.235E+01 0.119E-02 0.558E-02 0.116E-02
0.173E+02 -.147E+02 -.371E+03 -.130E+02 0.116E+02 0.367E+03 -.399E+01 0.289E+01 0.475E+01 0.224E-02 -.120E-02 0.259E-02
-.155E+02 0.260E+02 -.342E+03 0.162E+02 -.233E+02 0.342E+03 -.545E+00 -.284E+01 0.803E+00 0.300E-02 -.420E-02 0.181E-02
0.207E+02 -.288E+02 -.375E+03 -.155E+02 0.280E+02 0.371E+03 -.488E+01 0.590E+00 0.430E+01 -.251E-02 0.183E-03 -.162E-02
0.492E+01 -.960E+01 -.396E+03 -.686E+01 0.107E+02 0.395E+03 0.183E+01 -.131E+01 -.999E-01 0.235E-04 -.428E-02 0.721E-03
0.334E+01 0.160E+02 -.269E+03 -.647E+00 -.130E+02 0.268E+03 -.250E+01 -.270E+01 0.161E+01 -.201E-02 -.452E-02 0.108E-02
-.152E+02 -.144E+02 -.400E+03 0.146E+02 0.122E+02 0.397E+03 -.222E+00 0.218E+01 0.314E+01 0.789E-03 -.466E-04 0.399E-02
0.393E+01 0.110E+02 -.359E+03 -.396E+01 -.108E+02 0.360E+03 -.241E+00 -.273E+00 -.746E+00 -.191E-02 0.278E-02 0.111E-02
0.103E+02 0.434E+02 -.320E+03 -.266E+01 -.458E+02 0.315E+03 -.681E+01 0.240E+01 0.540E+01 -.465E-02 0.316E-02 0.110E-02
-.396E+02 -.836E+02 -.289E+03 0.406E+02 0.786E+02 0.290E+03 -.954E+00 0.470E+01 -.112E+00 -.178E-02 -.204E-03 0.140E-02
-.410E+02 0.991E+01 -.296E+03 0.386E+02 -.750E+01 0.296E+03 0.211E+01 -.187E+01 0.619E-01 -.182E-02 -.272E-02 -.654E-03
-.269E+02 0.154E+02 -.296E+03 0.224E+02 -.206E+02 0.293E+03 0.402E+01 0.530E+01 0.314E+01 0.167E-03 0.422E-02 0.389E-02
0.428E+02 0.100E+02 -.198E+03 -.412E+02 -.869E+01 0.204E+03 -.189E+01 -.139E+01 -.548E+01 0.157E-02 0.154E-02 -.185E-02
0.333E+02 -.361E+02 -.404E+03 -.331E+02 0.380E+02 0.405E+03 0.164E+00 -.228E+01 -.165E+00 -.101E-03 0.211E-02 -.789E-03
0.123E+02 0.774E+01 -.283E+03 -.139E+02 -.564E+01 0.282E+03 0.155E+01 -.237E+01 0.582E+00 0.125E-02 -.487E-04 -.103E-02
-.107E+00 -.785E+01 -.369E+03 0.179E+01 0.112E+02 0.362E+03 -.179E+01 -.374E+01 0.708E+01 -.134E-02 -.269E-02 0.125E-02
-.275E+02 -.227E+00 -.405E+03 0.268E+02 -.304E+01 0.404E+03 0.674E+00 0.320E+01 0.982E+00 -.972E-03 -.238E-02 0.281E-02
0.136E+02 0.246E+02 -.293E+03 -.148E+02 -.221E+02 0.293E+03 0.779E+00 -.215E+01 -.621E+00 -.512E-03 -.139E-02 0.441E-02
0.174E+01 0.195E+01 -.429E+03 -.320E+01 0.238E+01 0.424E+03 0.131E+01 -.438E+01 0.551E+01 -.168E-03 -.107E-02 0.362E-02
-.355E+02 -.718E+01 -.378E+03 0.343E+02 0.377E+01 0.376E+03 0.139E+01 0.395E+01 0.238E+01 0.935E-03 0.138E-02 0.437E-02
0.339E+02 0.103E+02 -.393E+03 -.301E+02 -.122E+02 0.392E+03 -.313E+01 0.188E+01 0.801E+00 0.110E-02 0.253E-02 0.501E-02
-.942E+01 0.277E+02 -.359E+03 0.981E+01 -.230E+02 0.356E+03 -.222E+00 -.493E+01 0.319E+01 -.145E-02 0.244E-02 -.330E-03
0.113E+02 -.201E+02 -.320E+03 -.138E+02 0.224E+02 0.321E+03 0.235E+01 -.243E+01 -.106E+01 0.228E-02 0.926E-03 0.655E-03
-.489E+01 -.291E+00 -.263E+03 0.491E+01 0.285E+00 0.263E+03 -.855E-02 0.898E-02 -.131E+00 -.379E-03 -.158E-02 -.663E-03
0.133E+03 -.174E+02 -.570E+03 -.134E+03 0.173E+02 0.570E+03 0.177E+01 0.559E+00 0.600E+00 0.140E-02 -.169E-02 0.176E-02
0.347E+01 -.657E+02 -.550E+03 -.514E+01 0.682E+02 0.554E+03 0.149E+01 -.197E+01 -.517E+01 0.573E-02 -.985E-02 -.923E-02
-.903E+02 0.192E+02 -.613E+03 0.918E+02 -.186E+02 0.613E+03 0.135E+01 0.206E+01 -.366E+00 0.219E-04 -.103E-01 0.664E-03
0.436E+02 -.299E+02 -.670E+02 -.482E+02 0.330E+02 0.671E+02 0.461E+01 -.301E+01 -.130E+00 0.790E-04 -.501E-03 -.506E-04
0.985E+01 0.505E+02 -.772E+02 -.110E+02 -.557E+02 0.789E+02 0.111E+01 0.513E+01 -.169E+01 -.125E-03 -.227E-03 -.418E-03
-.215E+02 0.126E+01 -.303E+02 0.235E+02 -.140E+01 0.252E+02 -.198E+01 0.140E+00 0.512E+01 -.137E-03 -.530E-03 0.194E-03
0.473E+02 0.537E+02 -.145E+03 -.498E+02 -.588E+02 0.146E+03 0.263E+01 0.494E+01 -.616E+00 0.606E-03 -.483E-03 0.904E-03
0.498E+02 -.375E+02 -.108E+03 -.528E+02 0.404E+02 0.105E+03 0.299E+01 -.279E+01 0.372E+01 -.214E-03 0.720E-03 -.279E-03
0.212E+02 -.365E+02 -.181E+03 -.213E+02 0.392E+02 0.186E+03 -.237E+00 -.277E+01 -.472E+01 0.856E-04 -.182E-03 0.981E-03
-.143E+02 -.737E+02 -.120E+03 0.151E+02 0.770E+02 0.120E+03 -.914E+00 -.440E+01 0.121E+01 0.530E-03 -.283E-03 -.149E-02
0.276E+02 0.121E+02 -.119E+03 -.279E+02 -.124E+02 0.121E+03 -.181E+00 0.674E+00 -.228E+01 0.163E-02 0.102E-04 -.679E-03
-.370E+02 -.222E+02 -.884E+02 0.408E+02 0.244E+02 0.918E+02 -.375E+01 -.225E+01 -.336E+01 -.142E-03 -.282E-03 -.269E-03
-.262E+02 -.470E+02 -.161E+03 0.267E+02 0.491E+02 0.162E+03 -.123E+01 -.365E+01 -.230E+01 0.717E-03 -.217E-03 0.122E-02
0.120E+02 0.489E+02 -.173E+03 -.152E+02 -.545E+02 0.178E+03 0.254E+01 0.428E+01 -.396E+01 0.120E-04 -.181E-02 0.858E-03
-.655E+02 0.211E+02 -.127E+03 0.688E+02 -.224E+02 0.125E+03 -.434E+01 0.149E+01 0.175E+01 0.128E-03 -.133E-02 -.317E-04
-----------------------------------------------------------------------------------------------
0.726E+01 -.394E+02 -.185E+03 0.227E-12 0.238E-12 -.854E-11 -.742E+01 0.395E+02 0.185E+03 0.314E-01 -.538E-02 -.752E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.789189 -0.727166 -0.567219
-2.39143 18.28492 10.79530 -0.368863 -0.075524 -0.738851
8.90215 15.88120 8.06106 0.030782 -0.047287 0.050713
0.13751 17.08306 8.06106 0.067823 0.167095 0.052909
-0.53805 18.88584 9.42818 0.332895 -0.467072 -0.014128
-1.04031 14.67935 10.79530 0.311401 -1.631917 -0.949253
-1.71587 16.48213 6.69394 0.010097 -0.008743 -0.089974
7.72433 13.47749 10.79530 0.347605 -0.203259 -0.942974
6.54652 11.07378 8.06106 0.130194 0.106815 0.071008
10.25328 12.27563 8.06106 0.035716 0.047119 -0.091184
9.57771 14.07842 9.42818 -0.066342 -0.267047 0.258378
9.07546 9.87192 10.79530 -0.599140 0.304459 -1.987003
8.39990 11.67470 6.69394 0.080476 -0.131565 -0.051754
5.36870 8.67006 10.79530 -0.929534 -0.049056 -0.045141
4.19088 6.26635 8.06106 -0.185122 -0.213775 -0.117058
7.89764 7.46821 8.06106 -0.079578 -0.101673 0.016226
7.22208 9.27099 9.42818 0.034496 0.087579 0.261697
6.71982 5.06449 10.79530 -0.456796 -0.014435 -1.134444
6.04426 6.86728 6.69394 -0.040134 -0.018414 0.004648
3.01306 3.86264 10.79530 -0.266439 1.618623 0.893696
1.83524 1.45892 8.06106 -0.240037 -0.277275 0.061723
5.54200 2.66078 8.06106 0.142912 0.121508 0.010984
4.86644 4.46357 9.42818 0.337147 -0.335848 -0.446721
3.68862 2.05985 6.69394 0.028250 -0.044765 -0.052310
3.84427 18.28492 8.06106 0.109394 0.020661 0.019729
6.21756 0.85800 9.42818 -0.244960 0.630085 0.449561
10.59988 0.25707 8.06106 -0.076053 -0.023235 -0.179726
6.37321 17.08306 10.79530 -1.297090 0.505060 -1.239408
5.69765 18.88584 6.69394 0.034431 -0.051551 -0.022853
2.66645 15.88120 10.79530 0.725701 0.543228 0.681756
1.99089 17.68399 6.69394 -0.027383 0.007103 -0.174152
1.48863 13.47749 8.06106 -0.007038 -0.102631 0.075807
0.81307 15.28027 9.42818 -0.175848 0.220498 0.339449
5.19539 14.67935 8.06106 -0.055712 -0.048777 -0.045258
4.51983 16.48213 9.42818 0.068175 -0.017882 -0.116963
4.01758 12.27563 10.79530 -0.305808 -0.388794 -0.326827
3.34201 14.07842 6.69394 0.025899 0.009747 -0.114367
0.31082 11.07378 10.79530 -0.091791 1.266104 0.331511
-0.36475 12.87656 6.69394 -0.034114 0.045351 -0.125654
-0.86700 8.67006 8.06106 -0.172846 -0.156667 0.050470
-1.54256 10.47285 9.42818 -0.070501 0.239667 -0.030924
2.83976 9.87192 8.06106 0.140259 0.112913 0.035045
2.16420 11.67470 9.42818 0.357689 -0.737522 -0.444378
1.66194 7.46821 10.79530 0.015087 -2.430017 -3.131986
0.98638 9.27099 6.69394 0.033385 -0.045194 -0.032692
10.42658 6.26635 10.79530 -0.278162 -0.958666 -1.179945
9.75102 8.06914 6.69394 -0.051262 0.111510 -0.115149
9.24876 3.86264 8.06106 -0.000380 0.063619 0.058349
8.57320 5.66542 9.42818 -0.170197 0.713365 0.316797
0.48412 5.06449 8.06106 0.005108 0.006121 0.008852
-0.19144 6.86728 9.42818 -0.019454 -0.177476 0.301388
11.77770 2.66078 10.79530 -0.000985 -0.307220 -1.004000
11.10214 4.46357 6.69394 0.045671 -0.111723 -0.114351
8.07094 1.45892 10.79530 1.116275 -0.308410 -1.198273
7.39538 3.26171 6.69394 -0.081116 0.071377 -0.185211
9.92432 2.05985 9.42818 -0.103561 -0.232500 0.193365
-0.01814 0.85800 6.69394 -0.026442 0.028055 -0.098868
8.22659 17.68399 9.42818 -0.009544 0.628923 -0.065568
7.04877 15.28027 6.69394 -0.082285 0.053177 -0.074940
5.87095 12.87656 9.42818 -0.616671 1.031299 -0.074474
4.69314 10.47285 6.69394 -0.070487 0.040092 -0.156076
3.51532 8.06914 9.42818 0.211047 -0.012867 -0.328936
2.33750 5.66542 6.69394 -0.005628 0.078562 -0.037505
1.15968 3.26171 9.42818 0.135927 -0.122310 0.140517
6.56646 16.46682 12.35413 0.376919 0.352915 0.237472
7.69208 19.02441 13.14826 -0.183137 -0.274577 0.842919
8.71614 2.06305 12.24002 -0.099343 -0.288391 -0.187535
10.10237 4.84464 11.75671 0.545690 -0.289760 0.112246
11.40932 2.42846 12.43410 -0.409597 0.468386 0.251536
8.11383 6.87528 13.20896 -0.261767 0.466618 0.602009
9.25541 9.44312 12.37261 -0.121154 -0.321907 0.503461
10.75006 7.21072 12.12822 -0.432468 -0.033031 0.486091
7.60501 11.93315 11.62955 0.281899 0.461108 0.201214
8.39950 14.19728 12.24481 0.052315 0.183596 0.211370
10.07663 11.97101 12.82115 0.404022 0.118069 0.766684
9.41897 17.06972 11.80979 -0.133864 -0.281139 0.868567
3.15443 13.35058 11.81617 -0.007609 -0.380551 0.225253
3.78136 15.79075 12.13956 -0.155747 0.297993 -0.035719
5.62605 13.61538 12.89592 -0.014956 -0.025384 0.437150
2.02472 18.08857 11.60692 0.156905 0.550311 0.167905
6.25197 1.37254 12.93808 0.407945 -0.287845 0.376382
4.86953 18.28532 12.07964 0.454598 0.243182 0.063863
4.22630 3.73224 12.26286 -0.301106 0.437803 -0.067299
5.75957 6.13928 11.77819 0.488364 0.111922 0.130326
6.92322 3.92771 12.03272 0.066868 0.348571 0.102752
4.02008 8.90018 11.97900 0.044032 -0.038369 -0.498078
4.84213 11.21672 11.84758 -0.344292 -0.060087 -0.085567
6.31562 8.77241 12.27395 0.274916 -0.618591 0.194983
0.01707 5.13461 12.99050 -0.259564 0.557536 0.677879
1.44236 7.64211 12.43446 -0.044829 -0.381027 -0.178131
-0.44648 10.16958 12.02873 -0.232738 -0.007087 0.681734
0.17219 12.69068 11.50367 0.106464 0.087265 -0.223853
1.83954 10.75646 12.25176 -0.072351 0.130287 0.090606
-1.36137 14.87623 12.47990 0.305641 0.445231 0.140830
-0.48712 17.51166 12.55768 -0.092152 0.090332 0.571743
1.33546 15.08599 12.46249 -0.086542 0.455354 0.299419
0.53883 0.56106 11.60826 0.231635 -0.136259 0.443157
1.90631 3.04537 12.33866 0.608286 -0.530225 -0.184342
3.54602 0.72728 12.29667 0.336755 0.004900 -0.069482
2.37268 5.57537 11.23375 -0.122825 0.038469 0.127474
4.61475 8.55417 14.49494 0.575970 0.693079 0.887807
9.82143 3.39339 12.78150 0.469795 -0.039236 0.330699
9.53247 7.86532 13.32229 -0.353844 0.056161 0.236211
8.54332 12.59570 13.12129 0.259281 -0.249647 0.459365
7.99314 17.35492 13.10788 0.140379 -0.121927 0.322374
4.07089 14.31505 13.13857 0.312870 -0.154944 -0.185042
4.91307 16.86533 13.25951 -0.113080 -0.193252 -0.345172
3.34749 18.90374 12.65078 0.198837 0.341448 0.281876
7.38659 2.65817 13.34366 -0.832307 -0.013030 0.138694
5.55823 4.68554 13.09636 -0.273450 -0.016470 0.122042
6.40774 7.16705 13.14588 0.780579 0.008399 0.112079
5.08321 9.73594 13.23397 0.029718 -0.273152 0.252111
6.14893 11.95803 12.83807 -0.255755 0.541995 0.504857
1.55301 5.82524 12.81694 -0.419118 0.025732 0.559254
2.43184 9.16057 12.63957 -0.264510 -0.084984 1.035162
0.53635 11.17340 13.52655 0.390244 -0.384114 0.174461
1.48113 13.33813 12.61636 -0.041779 -0.274112 -0.653331
0.00165 15.96770 13.12654 -0.111601 -0.433046 -0.047292
0.87115 18.39492 13.30531 -0.056444 -0.066733 -0.053619
1.92074 1.29656 12.73397 -0.400221 0.378466 -0.450610
2.96745 3.92906 13.52554 -0.151733 -0.055643 0.588990
12.03014 0.88887 13.25200 0.187487 0.530387 -0.332961
10.88945 5.67500 13.39421 0.665908 -0.025782 0.119643
10.63704 10.38288 13.16740 0.170244 -0.245562 0.306142
9.47619 15.52016 12.89410 -0.096131 -0.148488 -0.089926
6.60292 9.21630 22.52982 0.008095 0.000945 0.008454
2.75550 9.44031 16.12580 1.115913 0.537056 0.168470
4.26068 9.38822 15.70751 -0.172239 0.580323 -0.950042
5.14669 9.01287 16.86399 2.844488 2.609157 -0.546178
5.68561 9.81581 22.55338 -0.023142 0.016195 0.001807
6.38106 8.19622 22.86402 -0.003661 -0.023915 0.006972
6.99666 9.18876 21.50711 0.014390 -0.001423 -0.030096
2.25954 8.47533 16.25259 0.117559 -0.219542 0.120559
2.16739 10.01445 15.40006 -0.013029 0.112552 0.485379
2.81106 9.98880 17.07701 -0.307764 -0.067910 0.264383
4.50014 10.47303 15.35232 -0.120982 -1.006357 0.695094
2.46980 8.86636 14.16668 -0.446243 0.410118 -0.457350
7.34885 9.66431 23.19683 0.011520 0.006681 0.008324
5.44158 9.97580 17.47108 -0.706964 -1.555081 -0.750154
4.72077 8.30469 17.51044 -0.625697 -1.255606 1.031800
6.15282 8.65917 16.45448 -1.088145 0.134193 0.545667
-----------------------------------------------------------------------------------
total drift: -0.128848 0.056494 0.092768
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -778.0018716722 eV
energy without entropy= -778.0103553841 energy(sigma->0) = -778.00469958
d Force = 0.7494054E-01[-0.625E-02, 0.156E+00] d Energy = 0.7313538E-01 0.181E-02
d Force = 0.1662719E+03[ 0.168E+03, 0.165E+03] d Ewald = 0.1662732E+03-0.131E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1466285E+00 (-0.3689666E+02)
number of electron 577.9999707 magnetization
augmentation part 8.5958399 magnetization
free energy = -0.777855243952E+03 energy without entropy= -0.777868226605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.1046221E+01 (-0.1151911E+01)
number of electron 577.9999706 magnetization
augmentation part 8.6567824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
0.6753
free energy = -0.778901464844E+03 energy without entropy= -0.778896969168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.4995103E-01 (-0.4176995E-01)
number of electron 577.9999706 magnetization
augmentation part 8.6163975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7161
0.7161 0.7161
free energy = -0.778851513816E+03 energy without entropy= -0.778891219376E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.1835937E-01 (-0.4781906E-01)
number of electron 577.9999706 magnetization
augmentation part 8.6239258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
1.2235 1.2235 0.2789
free energy = -0.778833154447E+03 energy without entropy= -0.778824694406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.4362207E-01 (-0.2415306E-01)
number of electron 577.9999706 magnetization
augmentation part 8.5880509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
1.5349 1.0467 0.8368 0.2646
free energy = -0.778789532374E+03 energy without entropy= -0.778804534975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.1307507E-03 (-0.5409132E-02)
number of electron 577.9999706 magnetization
augmentation part 8.5739619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
1.8279 0.9391 0.9391 0.8476 0.2644
free energy = -0.778789401623E+03 energy without entropy= -0.778798970404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.2890598E-03 (-0.1412467E-02)
number of electron 577.9999706 magnetization
augmentation part 8.5865326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
2.0685 0.9960 0.9960 0.2642 0.7782 0.6973
free energy = -0.778789112563E+03 energy without entropy= -0.778797654856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.4043569E-04 (-0.7897235E-03)
number of electron 577.9999706 magnetization
augmentation part 8.5846043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9563
2.1704 0.9986 0.9986 0.9211 0.9211 0.2641 0.4199
free energy = -0.778789152999E+03 energy without entropy= -0.778798057085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.1143795E-03 (-0.1002120E-03)
number of electron 577.9999706 magnetization
augmentation part 8.5884321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
2.2400 0.9922 0.9922 1.1183 1.1183 0.6818 0.2641 0.4198
free energy = -0.778789038619E+03 energy without entropy= -0.778797766898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.1098155E-04 (-0.4636844E-04)
number of electron 577.9999706 magnetization
augmentation part 8.5892017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0060
2.3996 1.2804 1.2804 1.0074 1.0074 0.8275 0.2641 0.5414 0.4455
free energy = -0.778789049601E+03 energy without entropy= -0.778797625729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 11) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) :-0.8434285E-04 (-0.3917919E-04)
number of electron 577.9999706 magnetization
augmentation part 8.5862343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9837
2.5024 1.4420 1.2448 0.8902 0.8902 0.8162 0.8162 0.2641 0.5536 0.4174
free energy = -0.778789133944E+03 energy without entropy= -0.778798100315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 12) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.7013135E-05 (-0.5825374E-05)
number of electron 577.9999706 magnetization
augmentation part 8.5862343 magnetization
free energy = -0.778789140957E+03 energy without entropy= -0.778798015441E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6961 2 -92.6192 3 -91.0821 4 -90.9565 5 -91.1824
6 -93.0113 7 -91.1793 8 -92.7055 9 -91.0680 10 -90.9884
11 -91.2917 12 -92.7223 13 -91.2102 14 -92.9159 15 -90.9412
16 -90.9711 17 -91.3015 18 -92.4549 19 -91.2007 20 -92.8682
21 -90.9860 22 -90.8885 23 -90.9710 24 -91.1694 25 -91.0596
26 -91.5138 27 -90.9677 28 -92.7409 29 -91.2232 30 -93.0860
31 -91.1065 32 -91.0297 33 -91.5190 34 -90.8631 35 -91.2098
36 -92.4184 37 -91.1658 38 -92.4043 39 -91.1537 40 -91.0088
41 -91.1987 42 -90.8603 43 -91.0579 44 -92.7393 45 -91.2236
46 -92.4217 47 -91.1867 48 -91.0469 49 -91.2310 50 -90.9944
51 -91.1830 52 -92.9450 53 -91.1710 54 -92.7643 55 -91.1371
56 -91.2821 57 -91.1753 58 -91.2651 59 -91.2243 60 -91.2256
61 -91.1570 62 -91.2736 63 -91.2110 64 -91.3331 65 -79.5764
66 -77.8895 67 -79.5198 68 -79.0220 69 -79.5613 70 -77.4160
71 -79.6975 72 -78.9163 73 -79.1113 74 -79.4037 75 -77.5602
76 -79.0658 77 -79.3173 78 -78.8966 79 -77.4331 80 -79.2890
81 -77.6867 82 -78.2149 83 -78.6703 84 -79.1118 85 -79.0327
86 -78.6837 87 -78.8559 88 -79.1477 89 -77.3340 90 -79.7790
91 -78.5624 92 -78.3870 93 -78.2543 94 -80.0752 95 -77.9218
96 -78.4925 97 -79.4319 98 -78.5630 99 -79.3567 100 -78.6776
101 -78.1408 102 -83.3908 103 -82.7025 104 -82.8399 105 -82.9308
106 -82.8660 107 -82.9072 108 -82.8196 109 -82.8110 110 -82.8560
111 -83.1465 112 -82.8686 113 -82.2694 114 -82.7777 115 -82.2786
116 -82.9158 117 -82.9129 118 -83.2967 119 -82.8304 120 -83.1776
121 -82.9936 122 -82.9774 123 -82.5711 124 -82.5639 125 -83.2621
126 -55.5410 127 -56.3670 128 -58.0488 129 -56.4188 130 -39.0771
131 -39.0649 132 -39.0982 133 -39.6275 134 -39.6885 135 -39.7526
136 -40.0111 137 -37.5549 138 -39.0568 139 -39.2812 140 -39.4391
141 -39.9618
E-fermi : -2.0457 XC(G=0): -3.2190 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0410 2.00000
2 -24.0172 2.00000
3 -23.8344 2.00000
4 -23.7555 2.00000
5 -23.7411 2.00000
6 -23.6579 2.00000
7 -23.6281 2.00000
8 -23.5565 2.00000
9 -23.5307 2.00000
10 -23.4191 2.00000
11 -23.3335 2.00000
12 -23.3199 2.00000
13 -23.0597 2.00000
14 -22.9288 2.00000
15 -22.8098 2.00000
16 -22.7373 2.00000
17 -22.6154 2.00000
18 -22.5777 2.00000
19 -22.4792 2.00000
20 -22.4465 2.00000
21 -22.3851 2.00000
22 -22.3503 2.00000
23 -22.2867 2.00000
24 -22.0716 2.00000
25 -21.9272 2.00000
26 -21.8641 2.00000
27 -21.6499 2.00000
28 -21.6379 2.00000
29 -21.4659 2.00000
30 -21.4221 2.00000
31 -21.3549 2.00000
32 -21.2935 2.00000
33 -21.0121 2.00000
34 -20.9644 2.00000
35 -20.8118 2.00000
36 -20.7732 2.00000
37 -20.7358 2.00000
38 -17.0213 2.00000
39 -14.9431 2.00000
40 -14.4645 2.00000
41 -13.2062 2.00000
42 -12.9998 2.00000
43 -12.9835 2.00000
44 -12.6253 2.00000
45 -12.5578 2.00000
46 -12.5297 2.00000
47 -12.4864 2.00000
48 -12.4507 2.00000
49 -12.4153 2.00000
50 -12.3545 2.00000
51 -12.3263 2.00000
52 -12.1780 2.00000
53 -12.1438 2.00000
54 -12.1104 2.00000
55 -11.9175 2.00000
56 -11.8761 2.00000
57 -11.8365 2.00000
58 -11.7677 2.00000
59 -11.7129 2.00000
60 -11.6489 2.00000
61 -11.5353 2.00000
62 -11.4956 2.00000
63 -11.4461 2.00000
64 -11.3416 2.00000
65 -11.2793 2.00000
66 -11.2510 2.00000
67 -11.1989 2.00000
68 -11.1233 2.00000
69 -11.0438 2.00000
70 -11.0106 2.00000
71 -10.9932 2.00000
72 -10.9552 2.00000
73 -10.9357 2.00000
74 -10.8283 2.00000
75 -10.7486 2.00000
76 -10.6604 2.00000
77 -10.5463 2.00000
78 -10.5082 2.00000
79 -10.3760 2.00000
80 -10.3343 2.00000
81 -10.2576 2.00000
82 -10.2390 2.00000
83 -10.1466 2.00000
84 -10.1040 2.00000
85 -10.0887 2.00000
86 -10.0648 2.00000
87 -10.0087 2.00000
88 -9.9456 2.00000
89 -9.9301 2.00000
90 -9.8940 2.00000
91 -9.8366 2.00000
92 -9.8133 2.00000
93 -9.7736 2.00000
94 -9.7066 2.00000
95 -9.6797 2.00000
96 -9.6279 2.00000
97 -9.6136 2.00000
98 -9.5766 2.00000
99 -9.5507 2.00000
100 -9.5406 2.00000
101 -9.4936 2.00000
102 -9.4688 2.00000
103 -9.4428 2.00000
104 -9.4061 2.00000
105 -9.3270 2.00000
106 -9.3053 2.00000
107 -9.2855 2.00000
108 -9.2120 2.00000
109 -9.2081 2.00000
110 -9.1827 2.00000
111 -9.1123 2.00000
112 -9.0934 2.00000
113 -9.0427 2.00000
114 -9.0095 2.00000
115 -8.9763 2.00000
116 -8.9016 2.00000
117 -8.8442 2.00000
118 -8.8240 2.00000
119 -8.7714 2.00000
120 -8.7390 2.00000
121 -8.6853 2.00000
122 -8.6472 2.00000
123 -8.6009 2.00000
124 -8.5816 2.00000
125 -8.5277 2.00000
126 -8.5158 2.00000
127 -8.4017 2.00000
128 -8.3937 2.00000
129 -8.3730 2.00000
130 -8.3570 2.00000
131 -8.3282 2.00000
132 -8.2485 2.00000
133 -8.2069 2.00000
134 -8.1776 2.00000
135 -8.1598 2.00000
136 -8.1017 2.00000
137 -8.0539 2.00000
138 -8.0196 2.00000
139 -7.9933 2.00000
140 -7.9475 2.00000
141 -7.9316 2.00000
142 -7.9001 2.00000
143 -7.8573 2.00000
144 -7.8148 2.00000
145 -7.8000 2.00000
146 -7.7561 2.00000
147 -7.7252 2.00000
148 -7.6877 2.00000
149 -7.5743 2.00000
150 -7.5295 2.00000
151 -7.5207 2.00000
152 -7.5033 2.00000
153 -7.4197 2.00000
154 -7.4054 2.00000
155 -7.3828 2.00000
156 -7.3809 2.00000
157 -7.3336 2.00000
158 -7.3227 2.00000
159 -7.3037 2.00000
160 -7.2720 2.00000
161 -7.2496 2.00000
162 -7.1783 2.00000
163 -7.1533 2.00000
164 -7.0840 2.00000
165 -7.0797 2.00000
166 -7.0337 2.00000
167 -7.0221 2.00000
168 -6.9707 2.00000
169 -6.9204 2.00000
170 -6.9113 2.00000
171 -6.8967 2.00000
172 -6.8822 2.00000
173 -6.8782 2.00000
174 -6.8661 2.00000
175 -6.8570 2.00000
176 -6.8452 2.00000
177 -6.8128 2.00000
178 -6.7415 2.00000
179 -6.7209 2.00000
180 -6.6825 2.00000
181 -6.6219 2.00000
182 -6.5804 2.00000
183 -6.5482 2.00000
184 -6.5392 2.00000
185 -6.4910 2.00000
186 -6.4798 2.00000
187 -6.4577 2.00000
188 -6.3782 2.00000
189 -6.3661 2.00000
190 -6.3280 2.00000
191 -6.2944 2.00000
192 -6.2653 2.00000
193 -6.2596 2.00000
194 -6.2042 2.00000
195 -6.1236 2.00000
196 -6.1045 2.00000
197 -6.0360 2.00000
198 -6.0060 2.00000
199 -5.9935 2.00000
200 -5.9403 2.00000
201 -5.8909 2.00000
202 -5.8857 2.00000
203 -5.8777 2.00000
204 -5.8512 2.00000
205 -5.8219 2.00000
206 -5.8177 2.00000
207 -5.7847 2.00000
208 -5.7537 2.00000
209 -5.7227 2.00000
210 -5.6952 2.00000
211 -5.6374 2.00000
212 -5.6050 2.00000
213 -5.5957 2.00000
214 -5.5457 2.00000
215 -5.5070 2.00000
216 -5.4444 2.00000
217 -5.3996 2.00000
218 -5.3306 2.00000
219 -5.2914 2.00000
220 -5.2503 2.00000
221 -5.2308 2.00000
222 -5.2259 2.00000
223 -5.1659 2.00000
224 -5.1350 2.00000
225 -5.0585 2.00000
226 -4.9962 2.00000
227 -4.9118 2.00000
228 -4.7452 2.00000
229 -4.6957 2.00000
230 -4.6771 2.00000
231 -4.6233 2.00000
232 -4.5653 2.00000
233 -4.5134 2.00000
234 -4.4597 2.00000
235 -4.3977 2.00000
236 -4.3848 2.00000
237 -4.3608 2.00000
238 -4.3379 2.00000
239 -4.3240 2.00000
240 -4.3086 2.00000
241 -4.2938 2.00000
242 -4.2245 2.00000
243 -4.1755 2.00000
244 -4.1301 2.00000
245 -4.0998 2.00000
246 -4.0400 2.00000
247 -4.0304 2.00000
248 -4.0080 2.00000
249 -3.9834 2.00000
250 -3.9179 2.00000
251 -3.8813 2.00000
252 -3.8216 2.00000
253 -3.7970 2.00000
254 -3.7237 2.00000
255 -3.6777 2.00000
256 -3.6476 2.00000
257 -3.6271 2.00000
258 -3.5813 2.00000
259 -3.5098 2.00000
260 -3.4872 2.00000
261 -3.3537 2.00000
262 -3.2778 2.00000
263 -3.1493 2.00000
264 -3.0489 2.00000
265 -3.0280 2.00000
266 -2.9998 2.00000
267 -2.9558 2.00000
268 -2.8424 2.00000
269 -2.8227 2.00000
270 -2.8084 2.00000
271 -2.7514 2.00001
272 -2.6653 2.00011
273 -2.6477 2.00018
274 -2.6080 2.00052
275 -2.5776 2.00110
276 -2.5518 2.00202
277 -2.4972 2.00639
278 -2.4755 2.00959
279 -2.4505 2.01479
280 -2.4220 2.02301
281 -2.3787 2.04021
282 -2.3535 2.05176
283 -2.3379 2.05871
284 -2.3170 2.06649
285 -2.3122 2.06786
286 -2.2812 2.07017
287 -2.1099 1.51356
288 -2.0543 1.07247
289 -2.0284 0.85419
290 -1.9778 0.46047
291 -1.9724 0.42309
292 -1.9059 0.08092
293 -1.8819 0.01039
294 -1.8448 -0.05116
295 -1.7779 -0.06749
296 -1.6613 -0.02039
297 -1.5253 -0.00145
298 -1.4865 -0.00056
299 -1.4577 -0.00026
300 -1.3647 -0.00002
301 -1.2481 -0.00000
302 -1.2109 -0.00000
303 -1.1857 -0.00000
304 -1.1352 -0.00000
305 -1.1031 -0.00000
306 -1.0326 -0.00000
307 -0.9536 -0.00000
308 -0.9138 -0.00000
309 -0.8460 -0.00000
310 -0.7683 -0.00000
311 -0.7356 -0.00000
312 -0.6586 -0.00000
313 -0.5759 -0.00000
314 -0.5314 -0.00000
315 -0.4622 -0.00000
316 -0.3925 -0.00000
317 -0.3494 -0.00000
318 -0.3163 -0.00000
319 -0.2770 -0.00000
320 -0.2163 -0.00000
321 -0.1515 -0.00000
322 -0.0995 -0.00000
323 -0.0676 -0.00000
324 -0.0385 -0.00000
325 0.0962 -0.00000
326 0.1183 -0.00000
327 0.1429 -0.00000
328 0.1574 -0.00000
329 0.2173 -0.00000
330 0.2480 -0.00000
331 0.3012 -0.00000
332 0.3549 -0.00000
333 0.3791 -0.00000
334 0.3994 -0.00000
335 0.4560 -0.00000
336 0.4768 -0.00000
337 0.5143 -0.00000
338 0.5425 -0.00000
339 0.6171 -0.00000
340 0.6744 -0.00000
341 0.6994 -0.00000
342 0.7587 -0.00000
343 0.7878 -0.00000
344 0.8045 -0.00000
345 0.8364 -0.00000
346 0.8581 -0.00000
347 0.8672 -0.00000
348 0.9091 -0.00000
349 0.9594 -0.00000
350 0.9869 -0.00000
351 1.0119 -0.00000
352 1.0315 -0.00000
353 1.0742 -0.00000
354 1.1151 -0.00000
355 1.1440 -0.00000
356 1.1952 -0.00000
357 1.2602 -0.00000
358 1.2745 -0.00000
359 1.3010 -0.00000
360 1.3785 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0391 2.00000
2 -24.0162 2.00000
3 -23.8391 2.00000
4 -23.7461 2.00000
5 -23.7388 2.00000
6 -23.6695 2.00000
7 -23.6406 2.00000
8 -23.5631 2.00000
9 -23.5208 2.00000
10 -23.4066 2.00000
11 -23.3296 2.00000
12 -23.3203 2.00000
13 -23.0602 2.00000
14 -22.9278 2.00000
15 -22.8151 2.00000
16 -22.7396 2.00000
17 -22.6267 2.00000
18 -22.5589 2.00000
19 -22.4840 2.00000
20 -22.4470 2.00000
21 -22.3844 2.00000
22 -22.3501 2.00000
23 -22.2865 2.00000
24 -22.0728 2.00000
25 -21.9275 2.00000
26 -21.8642 2.00000
27 -21.6498 2.00000
28 -21.6379 2.00000
29 -21.4661 2.00000
30 -21.4217 2.00000
31 -21.3552 2.00000
32 -21.2925 2.00000
33 -21.0117 2.00000
34 -20.9644 2.00000
35 -20.8120 2.00000
36 -20.7729 2.00000
37 -20.7361 2.00000
38 -17.0213 2.00000
39 -14.9430 2.00000
40 -14.4645 2.00000
41 -13.1283 2.00000
42 -12.9946 2.00000
43 -12.8950 2.00000
44 -12.8367 2.00000
45 -12.7862 2.00000
46 -12.5965 2.00000
47 -12.5598 2.00000
48 -12.4663 2.00000
49 -12.2978 2.00000
50 -12.2366 2.00000
51 -12.1883 2.00000
52 -12.1157 2.00000
53 -12.0465 2.00000
54 -12.0318 2.00000
55 -11.9489 2.00000
56 -11.8699 2.00000
57 -11.8335 2.00000
58 -11.7348 2.00000
59 -11.6931 2.00000
60 -11.6385 2.00000
61 -11.5812 2.00000
62 -11.5076 2.00000
63 -11.4345 2.00000
64 -11.3670 2.00000
65 -11.3089 2.00000
66 -11.2668 2.00000
67 -11.2289 2.00000
68 -11.1875 2.00000
69 -11.1515 2.00000
70 -11.0990 2.00000
71 -11.0320 2.00000
72 -10.9753 2.00000
73 -10.7939 2.00000
74 -10.7675 2.00000
75 -10.6980 2.00000
76 -10.5917 2.00000
77 -10.5501 2.00000
78 -10.4854 2.00000
79 -10.3645 2.00000
80 -10.3204 2.00000
81 -10.2555 2.00000
82 -10.1929 2.00000
83 -10.1743 2.00000
84 -10.1178 2.00000
85 -10.0868 2.00000
86 -10.0415 2.00000
87 -10.0251 2.00000
88 -9.9865 2.00000
89 -9.9568 2.00000
90 -9.9123 2.00000
91 -9.8819 2.00000
92 -9.8649 2.00000
93 -9.7859 2.00000
94 -9.7478 2.00000
95 -9.7106 2.00000
96 -9.6784 2.00000
97 -9.6381 2.00000
98 -9.6187 2.00000
99 -9.5722 2.00000
100 -9.5439 2.00000
101 -9.4899 2.00000
102 -9.4729 2.00000
103 -9.4319 2.00000
104 -9.3821 2.00000
105 -9.3336 2.00000
106 -9.3011 2.00000
107 -9.2631 2.00000
108 -9.2462 2.00000
109 -9.1953 2.00000
110 -9.1669 2.00000
111 -9.1447 2.00000
112 -9.1119 2.00000
113 -9.0552 2.00000
114 -9.0318 2.00000
115 -8.9621 2.00000
116 -8.9145 2.00000
117 -8.8519 2.00000
118 -8.8052 2.00000
119 -8.7743 2.00000
120 -8.7269 2.00000
121 -8.6930 2.00000
122 -8.6593 2.00000
123 -8.6166 2.00000
124 -8.5686 2.00000
125 -8.5300 2.00000
126 -8.4725 2.00000
127 -8.4560 2.00000
128 -8.3764 2.00000
129 -8.3398 2.00000
130 -8.3056 2.00000
131 -8.2707 2.00000
132 -8.1980 2.00000
133 -8.1666 2.00000
134 -8.1436 2.00000
135 -8.1149 2.00000
136 -8.0760 2.00000
137 -8.0194 2.00000
138 -7.9991 2.00000
139 -7.9874 2.00000
140 -7.9231 2.00000
141 -7.8852 2.00000
142 -7.8233 2.00000
143 -7.7887 2.00000
144 -7.7517 2.00000
145 -7.7143 2.00000
146 -7.6900 2.00000
147 -7.6536 2.00000
148 -7.6283 2.00000
149 -7.5996 2.00000
150 -7.5480 2.00000
151 -7.4957 2.00000
152 -7.4798 2.00000
153 -7.4485 2.00000
154 -7.4220 2.00000
155 -7.4029 2.00000
156 -7.3672 2.00000
157 -7.3459 2.00000
158 -7.3090 2.00000
159 -7.2959 2.00000
160 -7.2717 2.00000
161 -7.2473 2.00000
162 -7.2142 2.00000
163 -7.1656 2.00000
164 -7.1277 2.00000
165 -7.0996 2.00000
166 -7.0753 2.00000
167 -7.0401 2.00000
168 -7.0156 2.00000
169 -6.9894 2.00000
170 -6.9509 2.00000
171 -6.9235 2.00000
172 -6.8826 2.00000
173 -6.8718 2.00000
174 -6.8662 2.00000
175 -6.8569 2.00000
176 -6.8540 2.00000
177 -6.8023 2.00000
178 -6.7604 2.00000
179 -6.7176 2.00000
180 -6.6905 2.00000
181 -6.6579 2.00000
182 -6.6302 2.00000
183 -6.5961 2.00000
184 -6.5584 2.00000
185 -6.5268 2.00000
186 -6.4938 2.00000
187 -6.4712 2.00000
188 -6.4466 2.00000
189 -6.4245 2.00000
190 -6.3376 2.00000
191 -6.3258 2.00000
192 -6.2970 2.00000
193 -6.2757 2.00000
194 -6.2234 2.00000
195 -6.1771 2.00000
196 -6.0972 2.00000
197 -6.0860 2.00000
198 -6.0693 2.00000
199 -6.0445 2.00000
200 -6.0152 2.00000
201 -5.9603 2.00000
202 -5.9087 2.00000
203 -5.8799 2.00000
204 -5.8635 2.00000
205 -5.8280 2.00000
206 -5.7982 2.00000
207 -5.7592 2.00000
208 -5.7342 2.00000
209 -5.6719 2.00000
210 -5.6471 2.00000
211 -5.6004 2.00000
212 -5.5518 2.00000
213 -5.5205 2.00000
214 -5.4555 2.00000
215 -5.3996 2.00000
216 -5.3814 2.00000
217 -5.3405 2.00000
218 -5.2954 2.00000
219 -5.2560 2.00000
220 -5.2413 2.00000
221 -5.2282 2.00000
222 -5.1806 2.00000
223 -5.1043 2.00000
224 -5.0124 2.00000
225 -4.9984 2.00000
226 -4.9858 2.00000
227 -4.9532 2.00000
228 -4.9378 2.00000
229 -4.8882 2.00000
230 -4.7672 2.00000
231 -4.7232 2.00000
232 -4.6817 2.00000
233 -4.6454 2.00000
234 -4.5925 2.00000
235 -4.5667 2.00000
236 -4.5398 2.00000
237 -4.4667 2.00000
238 -4.4143 2.00000
239 -4.3678 2.00000
240 -4.3187 2.00000
241 -4.2419 2.00000
242 -4.1723 2.00000
243 -4.1031 2.00000
244 -4.0713 2.00000
245 -4.0231 2.00000
246 -3.9187 2.00000
247 -3.9109 2.00000
248 -3.8793 2.00000
249 -3.8545 2.00000
250 -3.8310 2.00000
251 -3.7971 2.00000
252 -3.7675 2.00000
253 -3.7129 2.00000
254 -3.6905 2.00000
255 -3.6219 2.00000
256 -3.6036 2.00000
257 -3.5337 2.00000
258 -3.4718 2.00000
259 -3.4280 2.00000
260 -3.3716 2.00000
261 -3.3555 2.00000
262 -3.3226 2.00000
263 -3.2288 2.00000
264 -3.1678 2.00000
265 -3.0955 2.00000
266 -3.0054 2.00000
267 -2.9281 2.00000
268 -2.8973 2.00000
269 -2.8416 2.00000
270 -2.7584 2.00001
271 -2.7419 2.00001
272 -2.7190 2.00002
273 -2.6880 2.00005
274 -2.6407 2.00021
275 -2.5812 2.00101
276 -2.5615 2.00162
277 -2.5235 2.00375
278 -2.4880 2.00762
279 -2.4807 2.00873
280 -2.4211 2.02331
281 -2.3993 2.03138
282 -2.3220 2.06486
283 -2.2561 2.05942
284 -2.2314 2.03195
285 -2.2110 1.99305
286 -2.1850 1.91734
287 -2.1470 1.74705
288 -2.1037 1.46889
289 -2.0559 1.08615
290 -2.0336 0.89754
291 -1.9844 0.50733
292 -1.9128 0.10612
293 -1.8488 -0.04687
294 -1.7801 -0.06806
295 -1.7364 -0.05106
296 -1.6825 -0.02763
297 -1.6302 -0.01234
298 -1.5481 -0.00244
299 -1.4768 -0.00043
300 -1.4153 -0.00008
301 -1.3694 -0.00002
302 -1.2863 -0.00000
303 -1.2804 -0.00000
304 -1.1958 -0.00000
305 -1.1402 -0.00000
306 -1.0601 -0.00000
307 -1.0018 -0.00000
308 -0.8994 -0.00000
309 -0.8072 -0.00000
310 -0.6882 -0.00000
311 -0.6635 -0.00000
312 -0.5998 -0.00000
313 -0.5401 -0.00000
314 -0.5022 -0.00000
315 -0.4377 -0.00000
316 -0.3692 -0.00000
317 -0.3031 -0.00000
318 -0.2684 -0.00000
319 -0.1944 -0.00000
320 -0.1580 -0.00000
321 -0.1241 -0.00000
322 -0.0596 -0.00000
323 -0.0073 -0.00000
324 0.0317 -0.00000
325 0.0776 -0.00000
326 0.1055 -0.00000
327 0.1510 -0.00000
328 0.1803 -0.00000
329 0.2080 -0.00000
330 0.2284 -0.00000
331 0.2837 -0.00000
332 0.3380 -0.00000
333 0.3737 -0.00000
334 0.4122 -0.00000
335 0.4441 -0.00000
336 0.5069 -0.00000
337 0.5199 -0.00000
338 0.5747 -0.00000
339 0.6561 -0.00000
340 0.6971 -0.00000
341 0.7093 -0.00000
342 0.7414 -0.00000
343 0.7605 -0.00000
344 0.7864 -0.00000
345 0.8275 -0.00000
346 0.8534 -0.00000
347 0.8973 -0.00000
348 0.9631 -0.00000
349 0.9902 -0.00000
350 1.0102 -0.00000
351 1.0492 -0.00000
352 1.0926 -0.00000
353 1.1307 -0.00000
354 1.1468 -0.00000
355 1.1917 -0.00000
356 1.2152 -0.00000
357 1.2426 -0.00000
358 1.2705 -0.00000
359 1.2826 -0.00000
360 1.3391 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0407 2.00000
2 -24.0174 2.00000
3 -23.8347 2.00000
4 -23.7569 2.00000
5 -23.7410 2.00000
6 -23.6503 2.00000
7 -23.6322 2.00000
8 -23.5568 2.00000
9 -23.5358 2.00000
10 -23.4100 2.00000
11 -23.3415 2.00000
12 -23.3189 2.00000
13 -23.0583 2.00000
14 -22.9292 2.00000
15 -22.8021 2.00000
16 -22.7473 2.00000
17 -22.6166 2.00000
18 -22.5729 2.00000
19 -22.4772 2.00000
20 -22.4504 2.00000
21 -22.3851 2.00000
22 -22.3492 2.00000
23 -22.2867 2.00000
24 -22.0717 2.00000
25 -21.9270 2.00000
26 -21.8642 2.00000
27 -21.6499 2.00000
28 -21.6379 2.00000
29 -21.4659 2.00000
30 -21.4221 2.00000
31 -21.3549 2.00000
32 -21.2935 2.00000
33 -21.0121 2.00000
34 -20.9644 2.00000
35 -20.8117 2.00000
36 -20.7732 2.00000
37 -20.7358 2.00000
38 -17.0213 2.00000
39 -14.9430 2.00000
40 -14.4645 2.00000
41 -13.1863 2.00000
42 -13.0951 2.00000
43 -12.8678 2.00000
44 -12.6885 2.00000
45 -12.5623 2.00000
46 -12.5262 2.00000
47 -12.4905 2.00000
48 -12.4315 2.00000
49 -12.3907 2.00000
50 -12.3660 2.00000
51 -12.2957 2.00000
52 -12.2542 2.00000
53 -12.1661 2.00000
54 -12.0643 2.00000
55 -11.9037 2.00000
56 -11.8319 2.00000
57 -11.8237 2.00000
58 -11.7658 2.00000
59 -11.7018 2.00000
60 -11.6436 2.00000
61 -11.5852 2.00000
62 -11.5138 2.00000
63 -11.4632 2.00000
64 -11.3645 2.00000
65 -11.2941 2.00000
66 -11.2255 2.00000
67 -11.1866 2.00000
68 -11.1744 2.00000
69 -11.1040 2.00000
70 -11.0471 2.00000
71 -10.9666 2.00000
72 -10.9268 2.00000
73 -10.8408 2.00000
74 -10.7884 2.00000
75 -10.7101 2.00000
76 -10.6268 2.00000
77 -10.5535 2.00000
78 -10.4781 2.00000
79 -10.4199 2.00000
80 -10.3499 2.00000
81 -10.2935 2.00000
82 -10.2387 2.00000
83 -10.1496 2.00000
84 -10.1198 2.00000
85 -10.1010 2.00000
86 -10.0486 2.00000
87 -10.0150 2.00000
88 -9.9915 2.00000
89 -9.9330 2.00000
90 -9.8935 2.00000
91 -9.8451 2.00000
92 -9.8220 2.00000
93 -9.7663 2.00000
94 -9.7436 2.00000
95 -9.6794 2.00000
96 -9.6469 2.00000
97 -9.6348 2.00000
98 -9.5814 2.00000
99 -9.5456 2.00000
100 -9.5137 2.00000
101 -9.4829 2.00000
102 -9.4483 2.00000
103 -9.4115 2.00000
104 -9.3636 2.00000
105 -9.3359 2.00000
106 -9.3275 2.00000
107 -9.2555 2.00000
108 -9.2283 2.00000
109 -9.1754 2.00000
110 -9.1548 2.00000
111 -9.1193 2.00000
112 -9.0953 2.00000
113 -9.0367 2.00000
114 -9.0150 2.00000
115 -8.9974 2.00000
116 -8.8901 2.00000
117 -8.8534 2.00000
118 -8.8140 2.00000
119 -8.7778 2.00000
120 -8.7155 2.00000
121 -8.6744 2.00000
122 -8.6460 2.00000
123 -8.6131 2.00000
124 -8.5854 2.00000
125 -8.5363 2.00000
126 -8.5225 2.00000
127 -8.4359 2.00000
128 -8.4079 2.00000
129 -8.3739 2.00000
130 -8.3581 2.00000
131 -8.3110 2.00000
132 -8.2524 2.00000
133 -8.2063 2.00000
134 -8.1813 2.00000
135 -8.1597 2.00000
136 -8.1148 2.00000
137 -8.0711 2.00000
138 -8.0066 2.00000
139 -7.9777 2.00000
140 -7.9658 2.00000
141 -7.9193 2.00000
142 -7.8756 2.00000
143 -7.8551 2.00000
144 -7.8051 2.00000
145 -7.7924 2.00000
146 -7.7533 2.00000
147 -7.7402 2.00000
148 -7.6700 2.00000
149 -7.5886 2.00000
150 -7.5484 2.00000
151 -7.5345 2.00000
152 -7.5028 2.00000
153 -7.4341 2.00000
154 -7.4289 2.00000
155 -7.3784 2.00000
156 -7.3573 2.00000
157 -7.3221 2.00000
158 -7.3132 2.00000
159 -7.2889 2.00000
160 -7.2541 2.00000
161 -7.2285 2.00000
162 -7.1922 2.00000
163 -7.1434 2.00000
164 -7.0882 2.00000
165 -7.0773 2.00000
166 -7.0427 2.00000
167 -7.0259 2.00000
168 -6.9894 2.00000
169 -6.9340 2.00000
170 -6.9213 2.00000
171 -6.8827 2.00000
172 -6.8705 2.00000
173 -6.8659 2.00000
174 -6.8569 2.00000
175 -6.8440 2.00000
176 -6.8263 2.00000
177 -6.7923 2.00000
178 -6.7399 2.00000
179 -6.7271 2.00000
180 -6.7065 2.00000
181 -6.6316 2.00000
182 -6.5913 2.00000
183 -6.5737 2.00000
184 -6.5493 2.00000
185 -6.5165 2.00000
186 -6.4886 2.00000
187 -6.4653 2.00000
188 -6.4023 2.00000
189 -6.3791 2.00000
190 -6.3347 2.00000
191 -6.3070 2.00000
192 -6.2756 2.00000
193 -6.2205 2.00000
194 -6.1757 2.00000
195 -6.1123 2.00000
196 -6.0805 2.00000
197 -6.0432 2.00000
198 -6.0229 2.00000
199 -5.9993 2.00000
200 -5.9825 2.00000
201 -5.9266 2.00000
202 -5.8932 2.00000
203 -5.8817 2.00000
204 -5.8516 2.00000
205 -5.8332 2.00000
206 -5.8161 2.00000
207 -5.7968 2.00000
208 -5.7373 2.00000
209 -5.7155 2.00000
210 -5.6827 2.00000
211 -5.6321 2.00000
212 -5.6091 2.00000
213 -5.5710 2.00000
214 -5.5328 2.00000
215 -5.5199 2.00000
216 -5.4768 2.00000
217 -5.3985 2.00000
218 -5.3675 2.00000
219 -5.2956 2.00000
220 -5.2359 2.00000
221 -5.2271 2.00000
222 -5.1980 2.00000
223 -5.0985 2.00000
224 -5.0129 2.00000
225 -4.9987 2.00000
226 -4.9545 2.00000
227 -4.8063 2.00000
228 -4.6864 2.00000
229 -4.6694 2.00000
230 -4.6532 2.00000
231 -4.6278 2.00000
232 -4.5786 2.00000
233 -4.5228 2.00000
234 -4.4956 2.00000
235 -4.4620 2.00000
236 -4.4410 2.00000
237 -4.4244 2.00000
238 -4.3844 2.00000
239 -4.3297 2.00000
240 -4.3023 2.00000
241 -4.2802 2.00000
242 -4.2344 2.00000
243 -4.2118 2.00000
244 -4.1819 2.00000
245 -4.1531 2.00000
246 -4.1007 2.00000
247 -4.0490 2.00000
248 -4.0128 2.00000
249 -3.9812 2.00000
250 -3.9649 2.00000
251 -3.9267 2.00000
252 -3.8879 2.00000
253 -3.7990 2.00000
254 -3.7665 2.00000
255 -3.6597 2.00000
256 -3.6071 2.00000
257 -3.5732 2.00000
258 -3.4967 2.00000
259 -3.4288 2.00000
260 -3.4165 2.00000
261 -3.3535 2.00000
262 -3.2874 2.00000
263 -3.1754 2.00000
264 -3.1384 2.00000
265 -3.0283 2.00000
266 -2.9836 2.00000
267 -2.9189 2.00000
268 -2.8520 2.00000
269 -2.7960 2.00000
270 -2.7674 2.00000
271 -2.6973 2.00004
272 -2.6864 2.00006
273 -2.6364 2.00024
274 -2.6079 2.00052
275 -2.5672 2.00142
276 -2.5463 2.00229
277 -2.5086 2.00510
278 -2.4879 2.00763
279 -2.4434 2.01661
280 -2.4242 2.02228
281 -2.4127 2.02625
282 -2.3762 2.04134
283 -2.3475 2.05450
284 -2.3097 2.06846
285 -2.2909 2.07092
286 -2.2651 2.06495
287 -2.2546 2.05826
288 -2.1852 1.91779
289 -2.0919 1.37928
290 -2.0749 1.24439
291 -1.9582 0.33223
292 -1.8200 -0.06768
293 -1.7790 -0.06778
294 -1.6980 -0.03378
295 -1.6305 -0.01241
296 -1.5702 -0.00393
297 -1.5404 -0.00205
298 -1.5058 -0.00091
299 -1.4605 -0.00028
300 -1.3656 -0.00002
301 -1.2999 -0.00000
302 -1.2318 -0.00000
303 -1.1517 -0.00000
304 -1.1242 -0.00000
305 -1.0526 -0.00000
306 -1.0021 -0.00000
307 -0.9376 -0.00000
308 -0.8888 -0.00000
309 -0.8558 -0.00000
310 -0.7927 -0.00000
311 -0.7446 -0.00000
312 -0.7149 -0.00000
313 -0.6373 -0.00000
314 -0.5533 -0.00000
315 -0.4603 -0.00000
316 -0.3948 -0.00000
317 -0.3679 -0.00000
318 -0.3287 -0.00000
319 -0.2740 -0.00000
320 -0.2240 -0.00000
321 -0.1918 -0.00000
322 -0.1307 -0.00000
323 -0.0837 -0.00000
324 -0.0266 -0.00000
325 0.1102 -0.00000
326 0.1371 -0.00000
327 0.1873 -0.00000
328 0.2220 -0.00000
329 0.2487 -0.00000
330 0.2780 -0.00000
331 0.2974 -0.00000
332 0.3282 -0.00000
333 0.3721 -0.00000
334 0.4132 -0.00000
335 0.4430 -0.00000
336 0.4641 -0.00000
337 0.5059 -0.00000
338 0.5440 -0.00000
339 0.5721 -0.00000
340 0.6075 -0.00000
341 0.6754 -0.00000
342 0.7023 -0.00000
343 0.7378 -0.00000
344 0.7521 -0.00000
345 0.7949 -0.00000
346 0.8559 -0.00000
347 0.8747 -0.00000
348 0.9288 -0.00000
349 0.9794 -0.00000
350 1.0070 -0.00000
351 1.0277 -0.00000
352 1.0619 -0.00000
353 1.1078 -0.00000
354 1.1394 -0.00000
355 1.2072 -0.00000
356 1.2267 -0.00000
357 1.2441 -0.00000
358 1.2742 -0.00000
359 1.3134 -0.00000
360 1.3293 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0389 2.00000
2 -24.0163 2.00000
3 -23.8391 2.00000
4 -23.7477 2.00000
5 -23.7389 2.00000
6 -23.6703 2.00000
7 -23.6351 2.00000
8 -23.5658 2.00000
9 -23.5205 2.00000
10 -23.4080 2.00000
11 -23.3299 2.00000
12 -23.3196 2.00000
13 -23.0598 2.00000
14 -22.9284 2.00000
15 -22.8076 2.00000
16 -22.7487 2.00000
17 -22.6253 2.00000
18 -22.5572 2.00000
19 -22.4832 2.00000
20 -22.4493 2.00000
21 -22.3844 2.00000
22 -22.3491 2.00000
23 -22.2866 2.00000
24 -22.0729 2.00000
25 -21.9274 2.00000
26 -21.8643 2.00000
27 -21.6498 2.00000
28 -21.6379 2.00000
29 -21.4661 2.00000
30 -21.4216 2.00000
31 -21.3552 2.00000
32 -21.2925 2.00000
33 -21.0117 2.00000
34 -20.9644 2.00000
35 -20.8120 2.00000
36 -20.7728 2.00000
37 -20.7361 2.00000
38 -17.0213 2.00000
39 -14.9430 2.00000
40 -14.4644 2.00000
41 -13.1018 2.00000
42 -13.0517 2.00000
43 -12.9046 2.00000
44 -12.7714 2.00000
45 -12.7308 2.00000
46 -12.6812 2.00000
47 -12.5983 2.00000
48 -12.4480 2.00000
49 -12.2736 2.00000
50 -12.2267 2.00000
51 -12.1620 2.00000
52 -12.1215 2.00000
53 -12.1029 2.00000
54 -11.9886 2.00000
55 -11.9268 2.00000
56 -11.8932 2.00000
57 -11.8351 2.00000
58 -11.7389 2.00000
59 -11.6835 2.00000
60 -11.6060 2.00000
61 -11.5849 2.00000
62 -11.5297 2.00000
63 -11.4784 2.00000
64 -11.4204 2.00000
65 -11.3589 2.00000
66 -11.2724 2.00000
67 -11.2364 2.00000
68 -11.1566 2.00000
69 -11.1319 2.00000
70 -11.0368 2.00000
71 -10.9674 2.00000
72 -10.9073 2.00000
73 -10.8227 2.00000
74 -10.7737 2.00000
75 -10.7312 2.00000
76 -10.6261 2.00000
77 -10.5503 2.00000
78 -10.4579 2.00000
79 -10.3739 2.00000
80 -10.2951 2.00000
81 -10.2786 2.00000
82 -10.2006 2.00000
83 -10.1666 2.00000
84 -10.1327 2.00000
85 -10.1083 2.00000
86 -10.0533 2.00000
87 -10.0375 2.00000
88 -10.0156 2.00000
89 -9.9508 2.00000
90 -9.9226 2.00000
91 -9.8779 2.00000
92 -9.8431 2.00000
93 -9.8111 2.00000
94 -9.7539 2.00000
95 -9.7028 2.00000
96 -9.6675 2.00000
97 -9.6362 2.00000
98 -9.5934 2.00000
99 -9.5551 2.00000
100 -9.5277 2.00000
101 -9.4965 2.00000
102 -9.4781 2.00000
103 -9.4499 2.00000
104 -9.3728 2.00000
105 -9.3306 2.00000
106 -9.3067 2.00000
107 -9.2627 2.00000
108 -9.2392 2.00000
109 -9.1753 2.00000
110 -9.1669 2.00000
111 -9.1305 2.00000
112 -9.0975 2.00000
113 -9.0568 2.00000
114 -9.0382 2.00000
115 -8.9693 2.00000
116 -8.9365 2.00000
117 -8.8791 2.00000
118 -8.7971 2.00000
119 -8.7548 2.00000
120 -8.7262 2.00000
121 -8.7015 2.00000
122 -8.6543 2.00000
123 -8.6078 2.00000
124 -8.5453 2.00000
125 -8.5153 2.00000
126 -8.4771 2.00000
127 -8.4544 2.00000
128 -8.3640 2.00000
129 -8.3530 2.00000
130 -8.3229 2.00000
131 -8.2864 2.00000
132 -8.2505 2.00000
133 -8.1825 2.00000
134 -8.1247 2.00000
135 -8.0998 2.00000
136 -8.0786 2.00000
137 -8.0194 2.00000
138 -7.9889 2.00000
139 -7.9411 2.00000
140 -7.9052 2.00000
141 -7.8905 2.00000
142 -7.8422 2.00000
143 -7.8251 2.00000
144 -7.7691 2.00000
145 -7.7359 2.00000
146 -7.6643 2.00000
147 -7.6352 2.00000
148 -7.6075 2.00000
149 -7.5812 2.00000
150 -7.5346 2.00000
151 -7.5048 2.00000
152 -7.4826 2.00000
153 -7.4487 2.00000
154 -7.4257 2.00000
155 -7.3999 2.00000
156 -7.3766 2.00000
157 -7.3397 2.00000
158 -7.3222 2.00000
159 -7.2965 2.00000
160 -7.2609 2.00000
161 -7.2473 2.00000
162 -7.2250 2.00000
163 -7.1810 2.00000
164 -7.1423 2.00000
165 -7.1038 2.00000
166 -7.0692 2.00000
167 -7.0192 2.00000
168 -7.0026 2.00000
169 -6.9750 2.00000
170 -6.9569 2.00000
171 -6.9165 2.00000
172 -6.8825 2.00000
173 -6.8711 2.00000
174 -6.8662 2.00000
175 -6.8569 2.00000
176 -6.8409 2.00000
177 -6.7926 2.00000
178 -6.7591 2.00000
179 -6.7237 2.00000
180 -6.6906 2.00000
181 -6.6572 2.00000
182 -6.6349 2.00000
183 -6.6180 2.00000
184 -6.5836 2.00000
185 -6.5561 2.00000
186 -6.5320 2.00000
187 -6.5021 2.00000
188 -6.4447 2.00000
189 -6.4249 2.00000
190 -6.3541 2.00000
191 -6.3171 2.00000
192 -6.2779 2.00000
193 -6.2396 2.00000
194 -6.2202 2.00000
195 -6.1696 2.00000
196 -6.1232 2.00000
197 -6.0855 2.00000
198 -6.0311 2.00000
199 -6.0238 2.00000
200 -6.0063 2.00000
201 -5.9796 2.00000
202 -5.9102 2.00000
203 -5.8839 2.00000
204 -5.8591 2.00000
205 -5.8153 2.00000
206 -5.8009 2.00000
207 -5.7654 2.00000
208 -5.7337 2.00000
209 -5.7162 2.00000
210 -5.6567 2.00000
211 -5.6364 2.00000
212 -5.5628 2.00000
213 -5.5516 2.00000
214 -5.4615 2.00000
215 -5.4016 2.00000
216 -5.3564 2.00000
217 -5.3362 2.00000
218 -5.2850 2.00000
219 -5.2578 2.00000
220 -5.2237 2.00000
221 -5.1857 2.00000
222 -5.1470 2.00000
223 -5.0789 2.00000
224 -5.0641 2.00000
225 -5.0045 2.00000
226 -4.9726 2.00000
227 -4.9237 2.00000
228 -4.8666 2.00000
229 -4.8019 2.00000
230 -4.7195 2.00000
231 -4.7023 2.00000
232 -4.6796 2.00000
233 -4.6432 2.00000
234 -4.5862 2.00000
235 -4.5196 2.00000
236 -4.4898 2.00000
237 -4.4602 2.00000
238 -4.3994 2.00000
239 -4.3705 2.00000
240 -4.3129 2.00000
241 -4.2725 2.00000
242 -4.2396 2.00000
243 -4.1576 2.00000
244 -4.1125 2.00000
245 -4.0725 2.00000
246 -4.0202 2.00000
247 -4.0054 2.00000
248 -3.9663 2.00000
249 -3.9180 2.00000
250 -3.8655 2.00000
251 -3.8177 2.00000
252 -3.8057 2.00000
253 -3.7229 2.00000
254 -3.6613 2.00000
255 -3.6383 2.00000
256 -3.5375 2.00000
257 -3.4685 2.00000
258 -3.4290 2.00000
259 -3.4029 2.00000
260 -3.3699 2.00000
261 -3.3121 2.00000
262 -3.2702 2.00000
263 -3.2139 2.00000
264 -3.1566 2.00000
265 -3.0499 2.00000
266 -3.0150 2.00000
267 -2.9617 2.00000
268 -2.9071 2.00000
269 -2.8558 2.00000
270 -2.8102 2.00000
271 -2.7496 2.00001
272 -2.6785 2.00007
273 -2.6490 2.00017
274 -2.6267 2.00031
275 -2.5785 2.00108
276 -2.5497 2.00212
277 -2.5228 2.00381
278 -2.4962 2.00651
279 -2.4520 2.01443
280 -2.4253 2.02191
281 -2.4013 2.03058
282 -2.3415 2.05716
283 -2.3109 2.06819
284 -2.2589 2.06139
285 -2.2440 2.04841
286 -2.1742 1.87639
287 -2.1401 1.70852
288 -2.1174 1.56538
289 -2.0476 1.01557
290 -2.0186 0.77242
291 -1.9736 0.43144
292 -1.9609 0.34889
293 -1.9188 0.13015
294 -1.7945 -0.07063
295 -1.7050 -0.03680
296 -1.6613 -0.02040
297 -1.5438 -0.00222
298 -1.5054 -0.00090
299 -1.4108 -0.00007
300 -1.3609 -0.00001
301 -1.3082 -0.00000
302 -1.2666 -0.00000
303 -1.2199 -0.00000
304 -1.1600 -0.00000
305 -1.1457 -0.00000
306 -1.0824 -0.00000
307 -1.0258 -0.00000
308 -0.9098 -0.00000
309 -0.8323 -0.00000
310 -0.7788 -0.00000
311 -0.6961 -0.00000
312 -0.6658 -0.00000
313 -0.5737 -0.00000
314 -0.5042 -0.00000
315 -0.4548 -0.00000
316 -0.3257 -0.00000
317 -0.2896 -0.00000
318 -0.2407 -0.00000
319 -0.2185 -0.00000
320 -0.1745 -0.00000
321 -0.0811 -0.00000
322 -0.0655 -0.00000
323 -0.0196 -0.00000
324 0.0170 -0.00000
325 0.0912 -0.00000
326 0.1359 -0.00000
327 0.1523 -0.00000
328 0.2177 -0.00000
329 0.2438 -0.00000
330 0.2626 -0.00000
331 0.3300 -0.00000
332 0.3795 -0.00000
333 0.3941 -0.00000
334 0.4322 -0.00000
335 0.4697 -0.00000
336 0.5286 -0.00000
337 0.5695 -0.00000
338 0.5882 -0.00000
339 0.6110 -0.00000
340 0.6365 -0.00000
341 0.6570 -0.00000
342 0.6964 -0.00000
343 0.7199 -0.00000
344 0.7449 -0.00000
345 0.7732 -0.00000
346 0.8123 -0.00000
347 0.8660 -0.00000
348 0.8941 -0.00000
349 0.9270 -0.00000
350 0.9614 -0.00000
351 1.0025 -0.00000
352 1.0259 -0.00000
353 1.0784 -0.00000
354 1.0865 -0.00000
355 1.1511 -0.00000
356 1.1764 -0.00000
357 1.2003 -0.00000
358 1.2249 -0.00000
359 1.2709 -0.00000
360 1.3078 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0390 2.00000
2 -24.0162 2.00000
3 -23.8389 2.00000
4 -23.7491 2.00000
5 -23.7391 2.00000
6 -23.6645 2.00000
7 -23.6401 2.00000
8 -23.5653 2.00000
9 -23.5227 2.00000
10 -23.4022 2.00000
11 -23.3339 2.00000
12 -23.3201 2.00000
13 -23.0592 2.00000
14 -22.9286 2.00000
15 -22.8064 2.00000
16 -22.7506 2.00000
17 -22.6241 2.00000
18 -22.5584 2.00000
19 -22.4820 2.00000
20 -22.4499 2.00000
21 -22.3845 2.00000
22 -22.3492 2.00000
23 -22.2866 2.00000
24 -22.0729 2.00000
25 -21.9274 2.00000
26 -21.8643 2.00000
27 -21.6498 2.00000
28 -21.6379 2.00000
29 -21.4661 2.00000
30 -21.4216 2.00000
31 -21.3552 2.00000
32 -21.2925 2.00000
33 -21.0117 2.00000
34 -20.9644 2.00000
35 -20.8120 2.00000
36 -20.7729 2.00000
37 -20.7361 2.00000
38 -17.0213 2.00000
39 -14.9430 2.00000
40 -14.4644 2.00000
41 -13.1258 2.00000
42 -12.9869 2.00000
43 -12.9196 2.00000
44 -12.8277 2.00000
45 -12.7808 2.00000
46 -12.6353 2.00000
47 -12.5170 2.00000
48 -12.4308 2.00000
49 -12.3589 2.00000
50 -12.2306 2.00000
51 -12.1687 2.00000
52 -12.1221 2.00000
53 -12.0770 2.00000
54 -11.9605 2.00000
55 -11.9445 2.00000
56 -11.8716 2.00000
57 -11.8347 2.00000
58 -11.7729 2.00000
59 -11.7073 2.00000
60 -11.6362 2.00000
61 -11.5712 2.00000
62 -11.4969 2.00000
63 -11.4554 2.00000
64 -11.3848 2.00000
65 -11.3285 2.00000
66 -11.2851 2.00000
67 -11.2443 2.00000
68 -11.1927 2.00000
69 -11.1509 2.00000
70 -11.1054 2.00000
71 -11.0051 2.00000
72 -10.8639 2.00000
73 -10.7898 2.00000
74 -10.7236 2.00000
75 -10.6474 2.00000
76 -10.6027 2.00000
77 -10.5489 2.00000
78 -10.5223 2.00000
79 -10.4197 2.00000
80 -10.3157 2.00000
81 -10.2983 2.00000
82 -10.2174 2.00000
83 -10.1683 2.00000
84 -10.1361 2.00000
85 -10.1080 2.00000
86 -10.0680 2.00000
87 -10.0542 2.00000
88 -10.0109 2.00000
89 -9.9523 2.00000
90 -9.8963 2.00000
91 -9.8611 2.00000
92 -9.8366 2.00000
93 -9.7851 2.00000
94 -9.7410 2.00000
95 -9.7343 2.00000
96 -9.6743 2.00000
97 -9.6163 2.00000
98 -9.5798 2.00000
99 -9.5641 2.00000
100 -9.5211 2.00000
101 -9.4851 2.00000
102 -9.4698 2.00000
103 -9.4339 2.00000
104 -9.3980 2.00000
105 -9.3361 2.00000
106 -9.2944 2.00000
107 -9.2660 2.00000
108 -9.2417 2.00000
109 -9.1940 2.00000
110 -9.1622 2.00000
111 -9.1402 2.00000
112 -9.0983 2.00000
113 -9.0518 2.00000
114 -9.0136 2.00000
115 -8.9617 2.00000
116 -8.9197 2.00000
117 -8.8863 2.00000
118 -8.8271 2.00000
119 -8.7808 2.00000
120 -8.7316 2.00000
121 -8.6802 2.00000
122 -8.6598 2.00000
123 -8.6135 2.00000
124 -8.5640 2.00000
125 -8.5484 2.00000
126 -8.4515 2.00000
127 -8.4316 2.00000
128 -8.3571 2.00000
129 -8.3483 2.00000
130 -8.3101 2.00000
131 -8.2778 2.00000
132 -8.2310 2.00000
133 -8.2088 2.00000
134 -8.1302 2.00000
135 -8.1158 2.00000
136 -8.0812 2.00000
137 -8.0398 2.00000
138 -7.9740 2.00000
139 -7.9423 2.00000
140 -7.9217 2.00000
141 -7.8765 2.00000
142 -7.8315 2.00000
143 -7.8011 2.00000
144 -7.7533 2.00000
145 -7.7359 2.00000
146 -7.7021 2.00000
147 -7.6445 2.00000
148 -7.6213 2.00000
149 -7.5603 2.00000
150 -7.5467 2.00000
151 -7.5054 2.00000
152 -7.4735 2.00000
153 -7.4559 2.00000
154 -7.4180 2.00000
155 -7.3778 2.00000
156 -7.3568 2.00000
157 -7.3394 2.00000
158 -7.3219 2.00000
159 -7.2898 2.00000
160 -7.2752 2.00000
161 -7.2550 2.00000
162 -7.2316 2.00000
163 -7.1838 2.00000
164 -7.1244 2.00000
165 -7.1048 2.00000
166 -7.0577 2.00000
167 -7.0456 2.00000
168 -7.0209 2.00000
169 -6.9754 2.00000
170 -6.9525 2.00000
171 -6.9250 2.00000
172 -6.8825 2.00000
173 -6.8662 2.00000
174 -6.8611 2.00000
175 -6.8569 2.00000
176 -6.8281 2.00000
177 -6.8158 2.00000
178 -6.7544 2.00000
179 -6.7284 2.00000
180 -6.6799 2.00000
181 -6.6592 2.00000
182 -6.6360 2.00000
183 -6.6117 2.00000
184 -6.5736 2.00000
185 -6.5486 2.00000
186 -6.5246 2.00000
187 -6.4831 2.00000
188 -6.4660 2.00000
189 -6.4326 2.00000
190 -6.3636 2.00000
191 -6.3201 2.00000
192 -6.3023 2.00000
193 -6.2640 2.00000
194 -6.2019 2.00000
195 -6.1579 2.00000
196 -6.1149 2.00000
197 -6.0716 2.00000
198 -6.0465 2.00000
199 -6.0335 2.00000
200 -6.0131 2.00000
201 -5.9299 2.00000
202 -5.9076 2.00000
203 -5.8901 2.00000
204 -5.8657 2.00000
205 -5.8278 2.00000
206 -5.7958 2.00000
207 -5.7661 2.00000
208 -5.7378 2.00000
209 -5.7063 2.00000
210 -5.6690 2.00000
211 -5.6414 2.00000
212 -5.5679 2.00000
213 -5.5548 2.00000
214 -5.4819 2.00000
215 -5.3984 2.00000
216 -5.3634 2.00000
217 -5.3271 2.00000
218 -5.2818 2.00000
219 -5.2587 2.00000
220 -5.2325 2.00000
221 -5.1674 2.00000
222 -5.1148 2.00000
223 -5.0714 2.00000
224 -5.0131 2.00000
225 -4.9999 2.00000
226 -4.9856 2.00000
227 -4.9562 2.00000
228 -4.8327 2.00000
229 -4.7845 2.00000
230 -4.7436 2.00000
231 -4.7165 2.00000
232 -4.6587 2.00000
233 -4.6198 2.00000
234 -4.5736 2.00000
235 -4.5497 2.00000
236 -4.5251 2.00000
237 -4.4615 2.00000
238 -4.4333 2.00000
239 -4.3885 2.00000
240 -4.3556 2.00000
241 -4.3017 2.00000
242 -4.2437 2.00000
243 -4.2290 2.00000
244 -4.1003 2.00000
245 -4.0651 2.00000
246 -4.0191 2.00000
247 -3.9696 2.00000
248 -3.9237 2.00000
249 -3.8735 2.00000
250 -3.8475 2.00000
251 -3.8237 2.00000
252 -3.7453 2.00000
253 -3.7082 2.00000
254 -3.6891 2.00000
255 -3.5983 2.00000
256 -3.5513 2.00000
257 -3.4695 2.00000
258 -3.4583 2.00000
259 -3.3849 2.00000
260 -3.3815 2.00000
261 -3.3328 2.00000
262 -3.3159 2.00000
263 -3.1886 2.00000
264 -3.1106 2.00000
265 -3.0921 2.00000
266 -2.9928 2.00000
267 -2.9641 2.00000
268 -2.9420 2.00000
269 -2.8412 2.00000
270 -2.7898 2.00000
271 -2.7467 2.00001
272 -2.6858 2.00006
273 -2.6586 2.00013
274 -2.6250 2.00033
275 -2.5912 2.00079
276 -2.5689 2.00136
277 -2.5323 2.00311
278 -2.4988 2.00619
279 -2.4741 2.00984
280 -2.4290 2.02075
281 -2.3612 2.04821
282 -2.3329 2.06078
283 -2.2878 2.07085
284 -2.2525 2.05656
285 -2.2324 2.03346
286 -2.2058 1.98017
287 -2.1805 1.90075
288 -2.0816 1.29818
289 -2.0730 1.22848
290 -2.0337 0.89866
291 -1.9635 0.36491
292 -1.8717 -0.01175
293 -1.8337 -0.06060
294 -1.8009 -0.07092
295 -1.7454 -0.05515
296 -1.6850 -0.02857
297 -1.5900 -0.00588
298 -1.5319 -0.00169
299 -1.4634 -0.00030
300 -1.4143 -0.00008
301 -1.3798 -0.00003
302 -1.2464 -0.00000
303 -1.2121 -0.00000
304 -1.1632 -0.00000
305 -1.0661 -0.00000
306 -1.0421 -0.00000
307 -1.0051 -0.00000
308 -0.8916 -0.00000
309 -0.8274 -0.00000
310 -0.7881 -0.00000
311 -0.6733 -0.00000
312 -0.6398 -0.00000
313 -0.5681 -0.00000
314 -0.5216 -0.00000
315 -0.4139 -0.00000
316 -0.3506 -0.00000
317 -0.3208 -0.00000
318 -0.2407 -0.00000
319 -0.2044 -0.00000
320 -0.1689 -0.00000
321 -0.1159 -0.00000
322 -0.0624 -0.00000
323 -0.0192 -0.00000
324 0.0410 -0.00000
325 0.1064 -0.00000
326 0.1538 -0.00000
327 0.1835 -0.00000
328 0.2055 -0.00000
329 0.2245 -0.00000
330 0.2419 -0.00000
331 0.3109 -0.00000
332 0.3421 -0.00000
333 0.4111 -0.00000
334 0.4209 -0.00000
335 0.4454 -0.00000
336 0.4813 -0.00000
337 0.5106 -0.00000
338 0.5735 -0.00000
339 0.6166 -0.00000
340 0.6620 -0.00000
341 0.6944 -0.00000
342 0.7155 -0.00000
343 0.7454 -0.00000
344 0.7750 -0.00000
345 0.7933 -0.00000
346 0.8388 -0.00000
347 0.8647 -0.00000
348 0.8908 -0.00000
349 0.9566 -0.00000
350 0.9651 -0.00000
351 0.9971 -0.00000
352 1.0246 -0.00000
353 1.0713 -0.00000
354 1.0867 -0.00000
355 1.1073 -0.00000
356 1.1521 -0.00000
357 1.1995 -0.00000
358 1.2577 -0.00000
359 1.2899 -0.00000
360 1.2969 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.494 27.204 0.003 0.022 0.002 0.005 0.041 0.004
27.204 37.969 0.004 0.030 0.003 0.007 0.057 0.006
0.003 0.004 4.330 0.000 -0.002 8.078 0.001 -0.003
0.022 0.030 0.000 4.329 0.000 0.001 8.076 0.000
0.002 0.003 -0.002 0.000 4.326 -0.003 0.000 8.070
0.005 0.007 8.078 0.001 -0.003 15.079 0.001 -0.006
0.041 0.057 0.001 8.076 0.000 0.001 15.076 0.000
0.004 0.006 -0.003 0.000 8.070 -0.006 0.000 15.065
total augmentation occupancy for first ion, spin component: 1
7.069 -3.295 -1.066 1.872 0.005 0.405 -0.720 -0.002
-3.295 1.856 0.729 -1.466 0.013 -0.243 0.500 -0.001
-1.066 0.729 2.956 -0.435 -0.465 -0.836 0.137 0.253
1.872 -1.466 -0.435 3.937 -0.285 0.129 -1.153 0.127
0.005 0.013 -0.465 -0.285 3.365 0.254 0.130 -0.849
0.405 -0.243 -0.836 0.129 0.254 0.260 -0.044 -0.101
-0.720 0.500 0.137 -1.153 0.130 -0.044 0.360 -0.047
-0.002 -0.001 0.253 0.127 -0.849 -0.101 -0.047 0.242
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 182901.78940181621.74436************ -87.36706 -24.37021 26.61274
Hartree187223.54082186238.85881************ -120.89571 -15.11188 87.25842
E(xc) -2231.80346 -2227.97592 -2228.50286 -1.55488 0.00508 0.17504
Local ************************367785.69390 152.47226 41.03241 -126.35122
n-local 2008.18107 1886.71985 1933.70173 40.86712 -2.02083 -4.78489
augment -164.33948 -151.96128 -168.69017 -4.88970 0.38060 1.04308
Kinetic 7488.88384 7388.95308 7450.14055 30.04183 3.74072 24.79130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2709861 -27.5589351 10.3340580 8.6738572 3.6559036 8.7444695
in kB -1.4842597 -5.6257316 2.1095386 1.7706342 0.7462964 1.7850486
external PRESSURE = -1.6668176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.551E+01 -.555E+02 0.178E+03 0.529E+01 0.543E+02 -.184E+03 -.618E+00 0.522E+00 0.589E+01 -.407E-03 0.574E-02 -.458E-03
-.264E+02 0.122E+02 0.159E+03 0.256E+02 -.119E+02 -.166E+03 0.326E+00 -.250E+00 0.691E+01 0.892E-03 0.104E-01 0.456E-02
0.209E+01 -.488E+01 0.410E+03 -.201E+01 0.488E+01 -.412E+03 -.418E-01 -.542E-01 0.166E+01 0.387E-03 -.803E-03 0.228E-02
0.283E+01 -.314E+01 0.412E+03 -.288E+01 0.338E+01 -.413E+03 0.117E+00 -.690E-01 0.131E+01 -.371E-04 0.138E-02 0.206E-02
0.169E-01 0.252E+01 0.294E+03 0.610E+00 -.229E+01 -.294E+03 -.288E+00 -.676E+00 -.311E+00 -.252E-03 0.530E-02 0.313E-02
0.938E+01 -.149E+02 0.163E+03 -.104E+02 0.172E+02 -.171E+03 0.143E+01 -.393E+01 0.678E+01 0.321E-03 -.567E-02 0.629E-02
0.140E+01 -.309E+01 0.519E+03 -.149E+01 0.308E+01 -.521E+03 0.994E-01 -.406E-02 0.254E+01 0.400E-03 0.867E-04 -.137E-02
0.178E+02 -.615E+02 0.187E+03 -.175E+02 0.611E+02 -.194E+03 0.101E+00 -.221E-01 0.626E+01 0.242E-02 -.385E-02 0.113E-01
-.643E+01 -.200E+01 0.426E+03 0.643E+01 0.180E+01 -.427E+03 0.148E+00 0.315E+00 0.156E+01 -.123E-02 -.716E-02 0.175E-02
0.350E+01 -.383E+01 0.417E+03 -.335E+01 0.369E+01 -.418E+03 -.114E+00 0.185E+00 0.119E+01 0.871E-03 -.600E-02 0.236E-02
-.273E+01 -.104E+02 0.292E+03 0.152E+01 0.970E+01 -.292E+03 0.112E+01 0.395E+00 -.538E-01 0.508E-03 -.446E-02 0.525E-02
0.310E+01 -.549E+01 0.185E+03 -.257E+01 0.411E+01 -.190E+03 -.118E+01 0.167E+01 0.344E+01 -.945E-03 -.276E-02 0.208E-02
-.152E+01 -.238E+01 0.524E+03 0.179E+01 0.210E+01 -.526E+03 -.196E+00 0.174E+00 0.240E+01 -.491E-04 -.658E-02 0.215E-03
-.251E+02 0.268E+02 0.233E+03 0.258E+02 -.271E+02 -.240E+03 -.179E+01 0.273E+00 0.709E+01 0.525E-02 -.170E-02 -.102E-02
-.428E+01 0.625E+01 0.427E+03 0.421E+01 -.626E+01 -.428E+03 -.110E+00 -.197E+00 0.778E+00 -.993E-03 0.818E-03 0.611E-04
-.581E+01 0.410E+01 0.414E+03 0.606E+01 -.427E+01 -.415E+03 -.330E+00 0.681E-01 0.116E+01 -.584E-03 -.170E-02 0.879E-03
-.192E+02 0.749E+01 0.303E+03 0.186E+02 -.776E+01 -.303E+03 0.682E+00 0.372E+00 -.285E+00 -.569E-03 -.456E-02 0.163E-02
-.547E+02 0.790E+01 0.195E+03 0.534E+02 -.873E+01 -.200E+03 0.855E+00 0.681E+00 0.395E+01 0.411E-02 0.671E-03 -.424E-02
-.358E+01 0.373E+01 0.525E+03 0.355E+01 -.403E+01 -.528E+03 -.162E-01 0.284E+00 0.235E+01 -.117E-02 0.216E-03 0.207E-02
-.937E+01 0.536E+02 0.164E+03 0.103E+02 -.540E+02 -.174E+03 -.121E+01 0.196E+01 0.114E+02 -.341E-02 0.711E-02 -.345E-02
0.186E+00 0.252E+01 0.413E+03 -.194E+00 -.246E+01 -.415E+03 -.243E+00 -.349E+00 0.142E+01 0.533E-03 0.717E-02 0.217E-02
-.358E+01 0.759E+01 0.409E+03 0.360E+01 -.714E+01 -.410E+03 0.123E+00 -.340E+00 0.107E+01 -.109E-02 0.653E-02 0.185E-02
-.767E+01 0.209E+02 0.307E+03 0.781E+01 -.207E+02 -.305E+03 0.204E+00 -.510E+00 -.218E+01 -.983E-03 0.438E-02 -.138E-02
-.104E+01 0.377E+01 0.519E+03 0.106E+01 -.319E+01 -.522E+03 0.269E-02 -.628E+00 0.273E+01 -.517E-03 0.678E-02 0.994E-03
-.504E+01 -.600E+01 0.411E+03 0.514E+01 0.554E+01 -.413E+03 0.217E-01 0.478E+00 0.149E+01 -.126E-03 0.393E-02 0.246E-02
-.794E+01 -.955E+01 0.282E+03 0.733E+01 0.934E+01 -.283E+03 0.338E+00 0.857E+00 0.147E+01 -.351E-03 0.572E-02 0.218E-02
0.434E+01 -.905E-01 0.404E+03 -.418E+01 -.147E+00 -.405E+03 -.244E+00 0.211E+00 0.895E+00 0.180E-03 0.584E-02 0.259E-02
-.120E+02 -.307E+02 0.172E+03 0.128E+02 0.290E+02 -.178E+03 -.205E+01 0.222E+01 0.476E+01 -.337E-03 0.775E-03 0.456E-02
-.818E+00 -.212E+01 0.515E+03 0.112E+01 0.163E+01 -.518E+03 -.274E+00 0.437E+00 0.235E+01 0.693E-04 0.403E-02 -.148E-03
0.337E+02 -.236E+02 0.162E+03 -.315E+02 0.233E+02 -.171E+03 -.159E+01 0.871E+00 0.984E+01 0.101E-03 -.277E-02 0.352E-02
-.482E+00 -.327E+01 0.519E+03 0.572E+00 0.322E+01 -.522E+03 -.117E+00 0.589E-01 0.287E+01 -.306E-03 0.238E-02 -.852E-03
0.222E+01 -.980E+01 0.427E+03 -.221E+01 0.955E+01 -.428E+03 -.808E-02 0.144E+00 0.147E+01 -.358E-03 -.529E-02 0.220E-02
0.876E+01 -.186E+02 0.295E+03 -.865E+01 0.185E+02 -.296E+03 -.288E+00 0.300E+00 0.107E+01 -.486E-04 -.312E-02 0.382E-02
-.558E+01 -.107E+02 0.415E+03 0.557E+01 0.105E+02 -.416E+03 -.431E-01 0.154E+00 0.816E+00 -.714E-03 -.354E-02 0.240E-02
-.135E+02 -.942E+01 0.298E+03 0.125E+02 0.901E+01 -.297E+03 0.106E+01 0.376E+00 -.856E+00 0.666E-04 0.543E-04 0.382E-02
-.444E+01 -.201E+02 0.202E+03 0.460E+01 0.193E+02 -.207E+03 -.422E+00 0.333E+00 0.493E+01 -.780E-03 -.270E-02 0.375E-02
-.120E+01 -.669E+01 0.525E+03 0.131E+01 0.622E+01 -.528E+03 -.924E-01 0.487E+00 0.263E+01 -.353E-03 -.458E-02 -.723E-03
0.350E+01 0.280E+02 0.207E+03 -.587E+01 -.268E+02 -.213E+03 0.229E+01 0.509E-01 0.618E+01 -.168E-02 -.702E-03 0.485E-02
0.315E+01 -.383E+01 0.525E+03 -.319E+01 0.373E+01 -.528E+03 0.958E-02 0.150E+00 0.267E+01 0.574E-03 -.535E-02 -.392E-03
0.503E+01 0.423E+01 0.415E+03 -.514E+01 -.417E+01 -.417E+03 -.754E-01 -.229E+00 0.140E+01 0.328E-03 -.439E-02 0.330E-03
0.154E+02 0.622E+01 0.302E+03 -.135E+02 -.531E+01 -.302E+03 -.195E+01 -.674E+00 -.876E+00 0.287E-03 -.479E-02 0.267E-02
0.322E+01 0.245E+01 0.429E+03 -.323E+01 -.194E+01 -.430E+03 0.162E+00 -.386E+00 0.910E+00 0.438E-03 -.605E-02 0.258E-03
-.330E+00 0.644E+00 0.325E+03 -.911E-01 -.912E+00 -.324E+03 0.788E+00 -.487E+00 -.156E+01 -.378E-03 -.506E-02 0.260E-02
0.292E+02 -.203E+02 0.194E+03 -.304E+02 0.230E+02 -.199E+03 0.136E+01 -.522E+01 0.160E+01 0.705E-03 -.449E-02 -.450E-02
0.341E+01 0.187E+01 0.527E+03 -.335E+01 -.193E+01 -.529E+03 -.247E-01 0.182E-01 0.246E+01 0.600E-03 -.499E-02 0.847E-03
0.758E+01 -.119E+02 0.203E+03 -.760E+01 0.133E+02 -.207E+03 -.259E+00 -.213E+01 0.268E+01 -.171E-02 -.444E-02 -.102E-02
0.327E-01 0.256E+01 0.521E+03 -.111E+00 -.257E+01 -.524E+03 0.268E-01 0.119E+00 0.263E+01 0.198E-03 -.286E-02 0.156E-02
0.421E+00 0.676E+01 0.411E+03 -.423E+00 -.705E+01 -.412E+03 0.138E-02 0.357E+00 0.164E+01 0.968E-03 0.567E-02 0.221E-02
0.202E+01 0.179E+01 0.291E+03 -.106E+01 -.130E+01 -.291E+03 -.114E+01 0.229E+00 0.534E-01 0.302E-03 0.193E-02 0.120E-02
0.816E+01 0.729E+01 0.418E+03 -.818E+01 -.721E+01 -.419E+03 0.246E-01 -.872E-01 0.127E+01 0.133E-02 0.354E-02 0.768E-03
0.109E+02 0.145E+01 0.294E+03 -.112E+02 -.179E+01 -.293E+03 0.271E+00 0.212E+00 -.310E+00 0.656E-03 -.138E-02 -.776E-03
-.726E+01 -.105E+02 0.166E+03 0.609E+01 0.111E+02 -.172E+03 0.112E+01 -.982E+00 0.537E+01 0.195E-02 0.511E-02 -.333E-02
0.180E+01 0.406E+01 0.519E+03 -.183E+01 -.421E+01 -.522E+03 0.761E-01 0.300E-01 0.266E+01 0.945E-03 0.464E-02 0.200E-02
0.162E+02 0.361E+02 0.157E+03 -.148E+02 -.356E+02 -.163E+03 -.187E+00 -.878E+00 0.543E+01 -.810E-03 0.412E-02 -.455E-03
-.162E+01 0.435E+01 0.517E+03 0.169E+01 -.441E+01 -.520E+03 -.146E+00 0.128E+00 0.289E+01 -.504E-03 0.587E-02 0.166E-02
0.154E+01 0.124E+02 0.284E+03 -.211E+01 -.127E+02 -.283E+03 0.461E+00 -.279E-01 -.454E+00 0.724E-03 0.646E-02 0.171E-02
0.213E+01 0.133E+01 0.518E+03 -.226E+01 -.112E+01 -.520E+03 0.109E+00 -.193E+00 0.228E+01 0.419E-03 0.601E-02 0.364E-03
0.166E+02 -.632E+01 0.290E+03 -.147E+02 0.738E+01 -.289E+03 -.191E+01 -.429E+00 -.476E+00 -.419E-03 0.294E-02 0.322E-02
-.113E+01 -.553E+01 0.519E+03 0.100E+01 0.544E+01 -.521E+03 0.462E-01 0.139E+00 0.259E+01 -.169E-03 -.172E-02 -.107E-02
-.704E+01 -.249E+02 0.309E+03 0.654E+01 0.247E+02 -.308E+03 -.128E+00 0.119E+01 -.415E+00 -.305E-03 -.581E-02 0.386E-02
-.187E+01 -.593E+00 0.529E+03 0.189E+01 0.729E+00 -.532E+03 -.933E-01 -.954E-01 0.284E+01 -.406E-03 -.636E-02 0.581E-03
0.503E+01 0.860E+01 0.319E+03 -.364E+01 -.835E+01 -.319E+03 -.118E+01 -.234E+00 -.288E+00 0.122E-03 -.356E-02 -.193E-02
0.163E+01 0.533E+01 0.527E+03 -.161E+01 -.474E+01 -.529E+03 -.233E-01 -.518E+00 0.218E+01 0.274E-03 0.221E-02 0.196E-02
0.134E+02 0.123E+02 0.294E+03 -.116E+02 -.116E+02 -.294E+03 -.163E+01 -.796E+00 0.520E-01 0.204E-04 0.605E-02 0.102E-02
-.270E+02 0.390E+02 -.372E+03 0.289E+02 -.593E+02 0.383E+03 -.160E+01 0.206E+02 -.113E+02 0.208E-02 -.251E-02 0.571E-02
0.554E+02 -.203E+02 -.629E+03 -.775E+02 0.294E+02 0.629E+03 0.223E+02 -.886E+01 0.683E+00 0.164E-02 0.208E-02 0.112E-01
-.455E+02 0.478E+02 -.323E+03 0.567E+02 -.564E+02 0.333E+03 -.114E+02 0.844E+01 -.978E+01 -.186E-02 0.774E-02 -.466E-03
0.388E+02 0.656E+02 -.104E+03 -.444E+02 -.731E+02 0.100E+03 0.625E+01 0.719E+01 0.425E+01 0.818E-03 0.388E-02 -.341E-02
0.106E+02 0.402E+01 -.417E+03 -.959E+01 -.181E+01 0.431E+03 -.142E+01 -.177E+01 -.144E+02 0.180E-02 0.798E-02 -.257E-02
-.440E+02 0.815E+02 -.594E+03 0.488E+02 -.981E+02 0.596E+03 -.480E+01 0.170E+02 -.129E+01 -.228E-03 0.761E-04 0.600E-02
0.221E+02 0.115E+02 -.341E+03 -.325E+02 -.132E+02 0.355E+03 0.103E+02 0.158E+01 -.136E+02 -.180E-02 -.231E-02 0.163E-02
-.458E+02 -.571E+02 -.249E+03 0.619E+02 0.754E+02 0.254E+03 -.166E+02 -.184E+02 -.501E+01 -.491E-02 -.407E-02 -.168E-02
-.230E+02 0.587E+02 -.626E+02 0.240E+02 -.810E+02 0.552E+02 -.849E+00 0.231E+02 0.754E+01 0.412E-02 -.968E-02 0.688E-02
-.446E+01 -.886E+02 -.327E+03 0.145E+01 0.979E+02 0.332E+03 0.296E+01 -.915E+01 -.455E+01 0.229E-02 -.547E-02 0.705E-02
-.344E+02 -.619E+02 -.516E+03 0.498E+02 0.727E+02 0.508E+03 -.147E+02 -.108E+02 0.873E+01 0.238E-02 -.133E-02 0.818E-02
0.102E+02 0.200E+02 -.171E+03 -.118E+02 -.278E+02 0.171E+03 0.144E+01 0.760E+01 0.515E+00 0.928E-03 0.108E-02 0.673E-02
0.168E+02 -.379E+02 -.154E+03 -.221E+02 0.466E+02 0.153E+03 0.525E+01 -.897E+01 0.149E+01 0.584E-03 -.514E-02 0.301E-02
-.287E+02 -.517E+02 -.296E+03 0.335E+02 0.558E+02 0.298E+03 -.478E+01 -.390E+01 -.248E+01 0.959E-04 -.233E-02 0.501E-02
-.474E+02 -.914E+02 -.551E+03 0.605E+02 0.103E+03 0.551E+03 -.131E+02 -.117E+02 0.137E+00 0.463E-02 -.226E-02 0.929E-02
-.266E+02 0.498E+02 -.841E+02 0.286E+02 -.705E+02 0.819E+02 -.171E+01 0.210E+02 0.256E+01 -.910E-03 0.632E-02 0.410E-02
0.324E+02 0.412E+01 -.571E+03 -.482E+02 0.350E+01 0.572E+03 0.163E+02 -.753E+01 -.674E+00 -.183E-03 0.311E-02 0.821E-02
-.324E+02 -.657E+02 -.237E+03 0.453E+02 0.716E+02 0.227E+03 -.127E+02 -.553E+01 0.102E+02 0.302E-02 0.334E-02 0.266E-02
-.495E+02 0.614E+02 -.322E+03 0.593E+02 -.734E+02 0.316E+03 -.101E+02 0.124E+02 0.642E+01 -.296E-02 0.876E-02 0.461E-04
0.378E+02 -.154E+01 -.105E+03 -.553E+02 0.133E+02 0.100E+03 0.178E+02 -.115E+02 0.521E+01 0.872E-02 0.887E-04 -.329E-03
-.479E+02 0.572E+02 -.236E+03 0.562E+02 -.697E+02 0.239E+03 -.826E+01 0.129E+02 -.211E+01 0.249E-02 0.671E-02 0.200E-02
0.738E+02 0.558E+02 -.114E+03 -.773E+02 -.627E+02 0.110E+03 0.337E+01 0.688E+01 0.385E+01 0.373E-02 -.648E-04 -.403E-02
-.205E+02 -.200E+02 -.129E+03 0.204E+02 0.511E+01 0.131E+03 -.214E+00 0.148E+02 -.126E+01 0.433E-02 -.230E-02 0.296E-02
-.153E+03 -.848E+01 -.244E+03 0.176E+03 0.154E+02 0.245E+03 -.224E+02 -.758E+01 -.565E+00 0.575E-02 -.190E-02 -.379E-02
0.149E+01 0.592E+02 -.574E+03 -.243E+01 -.765E+02 0.573E+03 0.879E+00 0.176E+02 0.935E+00 -.237E-02 0.136E-02 0.588E-02
0.825E+02 0.123E+02 -.392E+03 -.957E+02 -.717E+01 0.415E+03 0.131E+02 -.522E+01 -.226E+02 0.168E-02 -.526E-02 -.772E-02
0.566E+02 0.957E+02 -.228E+03 -.579E+02 -.114E+03 0.229E+03 0.105E+01 0.184E+02 -.621E+00 -.115E-02 -.893E-03 0.265E-02
0.647E+02 -.741E+02 -.337E+02 -.761E+02 0.853E+02 0.326E+02 0.114E+02 -.111E+02 0.874E+00 -.429E-02 -.287E-02 0.785E-03
-.235E+02 -.258E+02 -.283E+03 0.325E+02 0.374E+02 0.275E+03 -.901E+01 -.117E+02 0.842E+01 -.164E-02 0.453E-03 -.156E-02
0.176E+02 0.880E+01 -.439E+03 -.166E+02 -.220E+02 0.452E+03 -.538E+00 0.135E+02 -.129E+02 -.155E-02 -.650E-02 0.665E-02
0.458E+02 -.155E+02 -.436E+03 -.631E+02 0.242E+02 0.425E+03 0.173E+02 -.894E+01 0.122E+02 -.750E-03 0.515E-02 0.967E-02
0.111E+02 -.535E+02 -.428E+03 0.106E+01 0.592E+02 0.424E+03 -.122E+02 -.552E+01 0.426E+01 -.131E-03 -.456E-02 0.671E-02
0.623E+01 -.137E+02 -.824E+02 -.106E+02 0.261E+02 0.769E+02 0.460E+01 -.128E+02 0.572E+01 -.736E-03 0.963E-02 0.248E-02
0.595E+02 0.381E+02 -.351E+03 -.745E+02 -.319E+02 0.346E+03 0.156E+02 -.641E+01 0.534E+01 -.203E-03 0.406E-02 -.131E-02
0.663E+01 -.559E+02 -.363E+03 -.202E+01 0.663E+02 0.370E+03 -.442E+01 -.103E+02 -.723E+01 -.823E-03 0.375E-02 0.131E-02
-.845E+01 0.151E+02 0.682E+02 0.139E+02 -.123E+02 -.773E+02 -.554E+01 -.297E+01 0.940E+01 -.386E-02 0.304E-02 -.790E-02
-.425E+02 0.164E+03 -.654E+03 0.396E+02 -.191E+03 0.645E+03 0.337E+01 0.277E+02 0.101E+02 0.619E-02 0.746E-02 -.439E-02
0.170E+02 -.191E+00 -.293E+03 -.174E+02 0.169E+01 0.293E+03 0.800E+00 -.186E+01 -.504E+00 -.408E-03 0.711E-02 -.326E-03
-.344E+02 -.120E+02 -.360E+03 0.322E+02 0.790E+01 0.358E+03 0.192E+01 0.399E+01 0.194E+01 -.378E-02 -.153E-02 -.130E-03
0.203E+02 -.166E+02 -.369E+03 -.156E+02 0.133E+02 0.364E+03 -.480E+01 0.315E+01 0.475E+01 0.189E-02 -.384E-03 -.173E-02
-.154E+02 0.280E+02 -.340E+03 0.161E+02 -.250E+02 0.340E+03 -.491E+00 -.340E+01 0.376E+00 -.124E-02 0.230E-02 0.315E-02
0.222E+02 -.302E+02 -.371E+03 -.168E+02 0.294E+02 0.367E+03 -.532E+01 0.838E+00 0.385E+01 0.226E-02 -.337E-02 0.146E-02
0.566E+01 -.913E+01 -.392E+03 -.754E+01 0.102E+02 0.392E+03 0.171E+01 -.122E+01 -.188E+00 0.467E-03 -.254E-03 0.201E-02
0.644E+00 0.195E+02 -.265E+03 0.163E+01 -.159E+02 0.264E+03 -.183E+01 -.368E+01 0.826E+00 0.125E-02 0.268E-02 0.260E-02
-.160E+02 -.146E+02 -.395E+03 0.153E+02 0.124E+02 0.393E+03 -.857E-01 0.211E+01 0.304E+01 -.722E-03 0.245E-02 0.106E-02
0.485E+01 0.112E+02 -.358E+03 -.490E+01 -.107E+02 0.358E+03 -.191E+00 -.447E+00 -.885E+00 0.214E-02 0.106E-02 0.145E-02
0.134E+02 0.434E+02 -.318E+03 -.564E+01 -.461E+02 0.313E+03 -.715E+01 0.270E+01 0.470E+01 0.610E-02 0.183E-02 -.113E-02
-.414E+02 -.835E+02 -.286E+03 0.420E+02 0.785E+02 0.287E+03 -.705E+00 0.510E+01 -.363E+00 0.525E-02 0.139E-02 -.373E-02
-.413E+02 0.101E+02 -.293E+03 0.388E+02 -.767E+01 0.293E+03 0.241E+01 -.222E+01 0.937E-02 0.145E-02 0.417E-03 0.102E-03
-.294E+02 0.183E+02 -.290E+03 0.248E+02 -.231E+02 0.288E+03 0.449E+01 0.482E+01 0.271E+01 -.200E-02 -.265E-02 -.359E-02
0.430E+02 0.890E+01 -.201E+03 -.414E+02 -.791E+01 0.208E+03 -.174E+01 -.928E+00 -.619E+01 -.247E-02 0.134E-02 -.208E-02
0.317E+02 -.364E+02 -.405E+03 -.316E+02 0.384E+02 0.405E+03 0.430E+00 -.231E+01 -.399E-01 -.172E-02 -.569E-04 -.218E-02
0.119E+02 0.644E+01 -.276E+03 -.137E+02 -.441E+01 0.275E+03 0.185E+01 -.211E+01 0.649E+00 -.152E-02 -.297E-02 -.157E-03
0.327E+00 -.809E+01 -.368E+03 0.151E+01 0.112E+02 0.361E+03 -.211E+01 -.338E+01 0.684E+01 -.912E-03 -.125E-02 0.318E-02
-.293E+02 -.288E+00 -.404E+03 0.285E+02 -.306E+01 0.403E+03 0.710E+00 0.339E+01 0.103E+01 -.134E-02 0.202E-03 0.411E-02
0.121E+02 0.250E+02 -.288E+03 -.135E+02 -.223E+02 0.289E+03 0.142E+01 -.242E+01 -.757E+00 -.353E-02 0.699E-03 -.175E-03
0.184E+01 0.362E+01 -.430E+03 -.330E+01 0.862E+00 0.425E+03 0.133E+01 -.452E+01 0.510E+01 -.193E-02 0.166E-02 0.170E-04
-.333E+02 -.785E+01 -.375E+03 0.327E+02 0.454E+01 0.373E+03 0.181E+00 0.358E+01 0.201E+01 0.122E-02 -.191E-02 -.135E-03
0.383E+02 0.104E+02 -.386E+03 -.341E+02 -.125E+02 0.386E+03 -.396E+01 0.215E+01 0.570E+00 0.163E-03 -.213E-02 -.164E-02
-.871E+01 0.289E+02 -.354E+03 0.915E+01 -.245E+02 0.352E+03 -.476E+00 -.458E+01 0.293E+01 -.109E-02 0.185E-02 -.120E-02
0.130E+02 -.213E+02 -.317E+03 -.152E+02 0.235E+02 0.318E+03 0.199E+01 -.199E+01 -.101E+01 -.142E-02 -.636E-02 0.221E-02
-.487E+01 -.262E+00 -.263E+03 0.489E+01 0.252E+00 0.263E+03 -.974E-02 0.106E-01 -.131E+00 0.149E-02 0.512E-03 0.192E-02
0.133E+03 -.177E+02 -.570E+03 -.133E+03 0.174E+02 0.570E+03 0.140E+01 0.226E+00 0.399E+00 0.364E-03 0.549E-02 -.262E-02
0.767E+01 -.664E+02 -.554E+03 -.940E+01 0.687E+02 0.558E+03 0.142E+01 -.223E+01 -.521E+01 0.149E-02 0.945E-02 0.861E-03
-.896E+02 0.203E+02 -.615E+03 0.894E+02 -.205E+02 0.616E+03 -.537E+00 0.132E+01 0.124E+01 0.628E-02 0.636E-02 -.620E-02
0.436E+02 -.299E+02 -.671E+02 -.482E+02 0.329E+02 0.673E+02 0.460E+01 -.301E+01 -.130E+00 0.166E-03 0.317E-03 0.528E-03
0.985E+01 0.505E+02 -.773E+02 -.110E+02 -.557E+02 0.790E+02 0.111E+01 0.512E+01 -.169E+01 0.353E-03 -.387E-04 0.477E-03
-.215E+02 0.128E+01 -.305E+02 0.234E+02 -.142E+01 0.254E+02 -.197E+01 0.140E+00 0.511E+01 0.658E-03 0.226E-03 0.738E-03
0.464E+02 0.535E+02 -.144E+03 -.486E+02 -.580E+02 0.145E+03 0.248E+01 0.475E+01 -.475E+00 -.890E-03 0.343E-03 -.892E-03
0.495E+02 -.365E+02 -.108E+03 -.523E+02 0.392E+02 0.105E+03 0.294E+01 -.261E+01 0.369E+01 -.474E-03 0.114E-02 -.968E-03
0.223E+02 -.353E+02 -.182E+03 -.224E+02 0.381E+02 0.187E+03 -.556E-01 -.273E+01 -.487E+01 -.413E-03 0.172E-02 -.217E-03
-.141E+02 -.763E+02 -.120E+03 0.151E+02 0.811E+02 0.119E+03 -.982E+00 -.493E+01 0.123E+01 0.290E-03 0.662E-03 -.265E-03
0.272E+02 0.119E+02 -.119E+03 -.275E+02 -.122E+02 0.121E+03 -.129E+00 0.680E+00 -.237E+01 -.898E-03 0.345E-03 -.132E-02
-.370E+02 -.222E+02 -.885E+02 0.407E+02 0.244E+02 0.918E+02 -.374E+01 -.225E+01 -.336E+01 0.303E-03 0.927E-04 0.119E-03
-.240E+02 -.467E+02 -.163E+03 0.246E+02 0.490E+02 0.165E+03 -.974E+00 -.368E+01 -.259E+01 0.730E-03 0.995E-03 -.885E-03
0.116E+02 0.461E+02 -.170E+03 -.132E+02 -.490E+02 0.172E+03 0.210E+01 0.332E+01 -.319E+01 0.905E-03 0.652E-03 -.279E-03
-.680E+02 0.234E+02 -.126E+03 0.740E+02 -.258E+02 0.124E+03 -.523E+01 0.201E+01 0.208E+01 0.802E-03 0.102E-02 -.883E-03
-----------------------------------------------------------------------------------------------
0.169E+02 -.390E+02 -.168E+03 0.114E-12 -.142E-13 -.298E-12 -.171E+02 0.390E+02 0.168E+03 0.411E-01 0.627E-01 0.170E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.835118 -0.653161 -0.643083
-2.39143 18.28492 10.79530 -0.448787 0.051462 -0.681825
8.90215 15.88120 8.06106 0.034546 -0.049564 0.049302
0.13751 17.08306 8.06106 0.069403 0.163468 0.058574
-0.53805 18.88584 9.42818 0.340208 -0.450500 -0.002570
-1.04031 14.67935 10.79530 0.365253 -1.646359 -0.851850
-1.71587 16.48213 6.69394 0.011005 -0.010775 -0.090470
7.72433 13.47749 10.79530 0.438888 -0.444505 -0.854913
6.54652 11.07378 8.06106 0.147240 0.108383 0.068332
10.25328 12.27563 8.06106 0.038672 0.039265 -0.082526
9.57771 14.07842 9.42818 -0.086185 -0.268419 0.237845
9.07546 9.87192 10.79530 -0.639531 0.285595 -1.887434
8.39990 11.67470 6.69394 0.074045 -0.121139 -0.061004
5.36870 8.67006 10.79530 -1.088932 -0.065215 -0.210370
4.19088 6.26635 8.06106 -0.178398 -0.199747 -0.110965
7.89764 7.46821 8.06106 -0.089033 -0.099865 0.010060
7.22208 9.27099 9.42818 0.030890 0.092205 0.244075
6.71982 5.06449 10.79530 -0.403680 -0.156935 -1.119085
6.04426 6.86728 6.69394 -0.038066 -0.020988 0.007013
3.01306 3.86264 10.79530 -0.313097 1.612286 0.987175
1.83524 1.45892 8.06106 -0.249407 -0.279046 0.064526
5.54200 2.66078 8.06106 0.141440 0.120883 0.013893
4.86644 4.46357 9.42818 0.340619 -0.332369 -0.434919
3.68862 2.05985 6.69394 0.030108 -0.045818 -0.061343
3.84427 18.28492 8.06106 0.121605 0.024235 0.021442
6.21756 0.85800 9.42818 -0.268006 0.646373 0.459290
10.59988 0.25707 8.06106 -0.077791 -0.020173 -0.179483
6.37321 17.08306 10.79530 -1.229075 0.557099 -1.194909
5.69765 18.88584 6.69394 0.032563 -0.054106 -0.029333
2.66645 15.88120 10.79530 0.701912 0.555876 0.575887
1.99089 17.68399 6.69394 -0.026180 0.007109 -0.177133
1.48863 13.47749 8.06106 0.001062 -0.104093 0.074651
0.81307 15.28027 9.42818 -0.179320 0.240505 0.342977
5.19539 14.67935 8.06106 -0.045440 -0.043558 -0.038801
4.51983 16.48213 9.42818 0.055827 -0.033768 -0.129074
4.01758 12.27563 10.79530 -0.261142 -0.449828 -0.383386
3.34201 14.07842 6.69394 0.023207 0.010678 -0.123527
0.31082 11.07378 10.79530 -0.079846 1.276260 0.308431
-0.36475 12.87656 6.69394 -0.031024 0.048819 -0.126362
-0.86700 8.67006 8.06106 -0.189115 -0.165221 0.051922
-1.54256 10.47285 9.42818 -0.052161 0.227734 0.007766
2.83976 9.87192 8.06106 0.154485 0.121148 0.028705
2.16420 11.67470 9.42818 0.367153 -0.760149 -0.456865
1.66194 7.46821 10.79530 0.142193 -2.540810 -3.118219
0.98638 9.27099 6.69394 0.034633 -0.039918 -0.031710
10.42658 6.26635 10.79530 -0.275758 -0.724512 -1.352277
9.75102 8.06914 6.69394 -0.050197 0.105165 -0.112666
9.24876 3.86264 8.06106 0.000886 0.069015 0.058341
8.57320 5.66542 9.42818 -0.174956 0.717627 0.292810
0.48412 5.06449 8.06106 0.004620 0.002491 0.015620
-0.19144 6.86728 9.42818 -0.053222 -0.127653 0.293196
11.77770 2.66078 10.79530 -0.045863 -0.370867 -0.941080
11.10214 4.46357 6.69394 0.044150 -0.108470 -0.114712
8.07094 1.45892 10.79530 1.174992 -0.315250 -1.229978
7.39538 3.26171 6.69394 -0.081881 0.074443 -0.188385
9.92432 2.05985 9.42818 -0.108201 -0.243431 0.173098
-0.01814 0.85800 6.69394 -0.024933 0.027730 -0.096887
8.22659 17.68399 9.42818 -0.010625 0.633577 -0.054183
7.04877 15.28027 6.69394 -0.079981 0.049236 -0.076658
5.87095 12.87656 9.42818 -0.628910 1.012044 -0.046236
4.69314 10.47285 6.69394 -0.069870 0.034627 -0.152123
3.51532 8.06914 9.42818 0.203830 0.004804 -0.305321
2.33750 5.66542 6.69394 -0.005446 0.075163 -0.039086
1.15968 3.26171 9.42818 0.141058 -0.103695 0.125953
6.58468 16.47684 12.35598 0.348705 0.328467 0.250670
7.71109 19.01894 13.24773 0.139785 0.257544 0.766943
8.71507 2.05934 12.24032 -0.139139 -0.134618 -0.078990
10.12608 4.83906 11.71938 0.602554 -0.298967 0.221183
11.40003 2.43927 12.43331 -0.409774 0.450980 0.284301
8.10847 6.89547 13.29435 -0.002945 0.476783 0.517783
9.25059 9.44467 12.37824 -0.111915 -0.170579 0.326634
10.73506 7.21543 12.13060 -0.471550 -0.109991 0.565901
7.62826 11.91707 11.64831 0.210875 0.717924 0.131573
8.41784 14.18801 12.23917 -0.044210 0.131487 0.260851
10.09200 11.97412 12.89656 0.723231 -0.124720 0.727732
9.42525 17.07398 11.81702 -0.155815 -0.204195 0.875281
3.16280 13.35360 11.81421 -0.045815 -0.293276 0.345908
3.77494 15.79846 12.13226 0.009344 0.169591 0.123307
5.63407 13.62013 12.95260 -0.007152 0.116922 0.358774
2.02083 18.10297 11.59996 0.359971 0.373259 0.285003
6.24631 1.35599 12.99569 0.431965 0.089345 0.369136
4.89012 18.28989 12.07253 0.178536 0.321663 0.151275
4.21639 3.75597 12.26484 -0.292037 0.484703 -0.008672
5.79106 6.14406 11.77341 0.372437 0.204088 0.138345
6.91935 3.93171 12.04632 0.046508 0.328633 0.039286
4.02354 8.91448 11.99088 -0.184588 -0.021912 -0.391234
4.85570 11.23333 11.84899 -0.347992 -0.091313 -0.077781
6.30782 8.75395 12.25459 0.621727 -0.691096 0.495923
0.02041 5.15693 13.07340 -0.064182 0.343977 0.510308
1.46673 7.62830 12.43432 -0.103337 -0.121109 -0.010858
-0.43085 10.18599 12.05422 -0.282045 -0.042017 0.573115
0.16901 12.70853 11.46489 0.000729 0.122016 -0.204941
1.84248 10.77762 12.24909 0.048502 -0.108766 0.206523
-1.36185 14.89032 12.48488 0.543950 0.355010 0.010517
-0.48447 17.53470 12.59900 -0.079511 -0.226849 0.647765
1.34230 15.08728 12.48353 -0.083268 0.196071 0.269203
0.52272 0.57951 11.60630 0.216260 -0.399971 0.253412
1.92616 3.03197 12.33035 0.494800 -0.293194 -0.236983
3.55024 0.72207 12.28941 0.186905 0.131586 0.039707
2.33123 5.59793 11.20012 -0.056675 -0.137007 0.281117
4.62787 8.58322 14.52652 0.458569 0.532274 0.518888
9.80553 3.42829 12.77103 0.456743 -0.352813 0.397663
9.52900 7.88806 13.34899 -0.256442 -0.093136 0.212004
8.56168 12.59642 13.13525 -0.102534 -0.187702 0.353212
8.00646 17.36217 13.13601 0.231834 -0.427272 0.263645
4.07743 14.31895 13.14568 0.100371 0.014856 -0.245875
4.92585 16.86286 13.24994 -0.166227 -0.146242 -0.316417
3.35393 18.91372 12.65880 0.440120 -0.130460 0.101097
7.37778 2.65950 13.34411 -0.761871 -0.054625 0.150094
5.54742 4.70159 13.10667 -0.235197 -0.002940 0.066823
6.41457 7.16016 13.16276 0.589327 -0.061512 0.065585
5.11433 9.71438 13.24184 -0.082563 0.111530 0.157088
6.14908 11.97460 12.84653 -0.132540 0.184551 0.480759
1.55195 5.81167 12.81406 -0.130009 0.054785 0.498295
2.42949 9.16628 12.66737 -0.156335 0.063003 0.448532
0.54287 11.15487 13.55239 0.502983 -0.289186 0.159820
1.47145 13.32123 12.58721 0.027057 -0.077127 -0.560627
0.01051 15.97130 13.14114 -0.265484 -0.269053 -0.140178
0.89648 18.39657 13.31335 -0.064789 0.040574 -0.067665
1.91120 1.28773 12.71760 0.023649 0.348795 -0.410961
2.96720 3.89761 13.56314 -0.129362 -0.037023 0.311001
12.05351 0.91146 13.26531 -0.427673 0.271114 -0.245312
10.89581 5.68882 13.39445 0.270361 0.076090 0.259202
10.64829 10.36476 13.17546 -0.037312 -0.142360 0.419550
9.47846 15.50988 12.88643 -0.240033 0.123276 0.020781
6.60309 9.21628 22.52979 0.005055 0.000538 0.000489
2.77767 9.45394 16.14738 0.723980 -0.069351 -0.121809
4.28432 9.40572 15.72231 -0.304961 0.117926 -0.394066
5.20690 9.03005 16.85078 -0.693936 1.190189 2.236865
5.68528 9.81612 22.55341 -0.006835 0.005491 0.000533
6.38114 8.19572 22.86411 -0.000421 -0.008140 0.001396
6.99712 9.18871 21.50645 0.005565 -0.000774 -0.009681
2.28071 8.46834 16.25336 0.345897 0.207336 0.095840
2.18134 10.01490 15.40460 0.166734 0.058789 0.717759
2.79965 9.98451 17.10275 -0.204962 0.043232 0.361505
4.50644 10.46553 15.40944 0.066367 -0.228655 0.275860
2.43368 8.88623 14.17526 -0.426980 0.354835 -0.142817
7.34926 9.66445 23.19699 0.003754 0.002037 0.001301
5.44022 9.97050 17.49885 -0.361314 -1.342853 -0.835929
4.73218 8.28072 17.55388 0.511231 0.437900 -0.674123
6.14290 8.67136 16.47288 0.756033 -0.393760 -0.208284
-----------------------------------------------------------------------------------
total drift: -0.136302 0.045919 0.128682
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -778.7891409570 eV
energy without entropy= -778.7980154415 energy(sigma->0) = -778.79209912
d Force = 0.7905660E+00[ 0.426E+00, 0.116E+01] d Energy = 0.7872693E+00 0.330E-02
d Force = 0.3954402E+03[ 0.401E+03, 0.390E+03] d Ewald = 0.3954639E+03-0.237E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.787269 1 .order -0.790566 -1.155290 -0.425842
(g-gl).g = 0.228E+01 g.g = 0.246E+01 gl.gl = 0.312E+01
g(Force) = 0.246E+01 g(Stress)= 0.000E+00 ortho =-0.322E-01
gamma = 0.73171
trial = 0.47403
opt step = 0.76339 (harmonic = 0.75076) maximal distance =0.16020518
next E = -778.918367 (d E = -0.91650)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.1858886E+00 (-0.1380898E+02)
number of electron 577.9999831 magnetization
augmentation part 8.5957879 magnetization
free energy = -0.778603245373E+03 energy without entropy= -0.778613949576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.3473105E+00 (-0.3852085E+00)
number of electron 577.9999832 magnetization
augmentation part 8.6163020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
0.7026
free energy = -0.778950555906E+03 energy without entropy= -0.778951012270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.1541745E-01 (-0.1374001E-01)
number of electron 577.9999832 magnetization
augmentation part 8.5956690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
0.7464 0.7464
free energy = -0.778935138460E+03 energy without entropy= -0.778961294245E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.4098915E-02 (-0.1572691E-01)
number of electron 577.9999832 magnetization
augmentation part 8.6071724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
1.4074 1.1545 0.2783
free energy = -0.778931039545E+03 energy without entropy= -0.778925661046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.1541197E-01 (-0.9198113E-02)
number of electron 577.9999832 magnetization
augmentation part 8.5925336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
1.7808 0.9977 0.7137 0.2618
free energy = -0.778915627578E+03 energy without entropy= -0.778928380374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.2245122E-03 (-0.2382692E-02)
number of electron 577.9999832 magnetization
augmentation part 8.5823219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8812
1.8790 0.8635 0.7009 0.7009 0.2617
free energy = -0.778915403066E+03 energy without entropy= -0.778924862970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.5539004E-03 (-0.3968796E-03)
number of electron 577.9999832 magnetization
augmentation part 8.5888994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
2.0767 0.9717 0.9717 0.8531 0.2609 0.4782
free energy = -0.778914849166E+03 energy without entropy= -0.778924103894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1438013E-04 (-0.3407352E-03)
number of electron 577.9999832 magnetization
augmentation part 8.5884177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
2.1668 1.0351 1.0351 0.8276 0.8276 0.2608 0.4129
free energy = -0.778914863546E+03 energy without entropy= -0.778923773826E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.3365764E-04 (-0.6067297E-04)
number of electron 577.9999832 magnetization
augmentation part 8.5910621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
2.2240 1.1243 1.1243 0.8977 0.8977 0.2610 0.5639 0.4170
free energy = -0.778914897204E+03 energy without entropy= -0.778923790374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 10) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.6127986E-05 (-0.1967143E-04)
number of electron 577.9999832 magnetization
augmentation part 8.5918301 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
2.3093 1.0809 1.0809 1.1537 1.1537 0.7640 0.2610 0.5023 0.4443
free energy = -0.778914903332E+03 energy without entropy= -0.778923678204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 11) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.5194344E-04 (-0.2660569E-04)
number of electron 577.9999832 magnetization
augmentation part 8.5902511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9543
2.3935 1.4138 0.9777 0.9777 1.0589 0.7644 0.7644 0.2610 0.5180 0.4137
free energy = -0.778914955275E+03 energy without entropy= -0.778923924927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 12) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.2109173E-04 (-0.4764552E-05)
number of electron 577.9999832 magnetization
augmentation part 8.5905498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.5424 1.6746 0.9107 0.9107 0.9503 0.9503 0.8052 0.8052 0.2610 0.4830
0.4201
free energy = -0.778914976367E+03 energy without entropy= -0.778923912269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 13) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.2020258E-04 (-0.4211755E-05)
number of electron 577.9999832 magnetization
augmentation part 8.5908748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
2.5967 1.7448 0.9468 0.9468 1.0035 1.0035 0.2610 0.7021 0.7021 0.4163
0.5159 0.5159
free energy = -0.778914996569E+03 energy without entropy= -0.778923934283E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 14) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1523686E-04 (-0.1533879E-05)
number of electron 577.9999832 magnetization
augmentation part 8.5907317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
2.6292 1.8766 0.9597 0.9597 1.0227 1.0227 0.7255 0.7255 0.7734 0.2610
0.4862 0.4176 0.4176
free energy = -0.778915011806E+03 energy without entropy= -0.778923949299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 15) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1785063E-04 (-0.4954438E-06)
number of electron 577.9999832 magnetization
augmentation part 8.5908227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
2.6464 2.0927 1.2365 1.2365 0.9262 0.9262 0.8502 0.8502 0.7577 0.7577
0.2610 0.5228 0.4187 0.4277
free energy = -0.778915029657E+03 energy without entropy= -0.778923959528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 16) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.3385590E-04 (-0.3109655E-06)
number of electron 577.9999832 magnetization
augmentation part 8.5908359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
2.7885 2.5774 1.4921 1.3340 0.9527 0.9527 0.8779 0.8779 0.7741 0.7741
0.2610 0.6868 0.5231 0.4222 0.4233
free energy = -0.778915063513E+03 energy without entropy= -0.778923997137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 17) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2811508E-04 (-0.3313998E-06)
number of electron 577.9999832 magnetization
augmentation part 8.5907968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
2.8866 2.6348 1.4261 1.4261 0.9515 0.9515 0.9458 0.9458 0.2610 0.7751
0.7751 0.7288 0.7288 0.5250 0.4178 0.4341
free energy = -0.778915091628E+03 energy without entropy= -0.778924024680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 18) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1329156E-04 (-0.1387747E-06)
number of electron 577.9999832 magnetization
augmentation part 8.5907831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
3.3748 2.6229 1.6705 1.2911 1.1770 1.1770 0.9605 0.9605 0.8385 0.8385
0.7398 0.7398 0.2610 0.6822 0.5269 0.4186 0.4314
free energy = -0.778915104919E+03 energy without entropy= -0.778924040799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 19) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1320508E-04 (-0.1266122E-06)
number of electron 577.9999832 magnetization
augmentation part 8.5907525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
3.6858 2.6177 1.7681 1.0860 1.0860 0.9865 0.9865 1.1255 0.9325 0.9325
0.8032 0.8032 0.2610 0.7321 0.7321 0.5239 0.4185 0.4323
free energy = -0.778915118124E+03 energy without entropy= -0.778924055243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4270725E-05 (-0.4166594E-07)
number of electron 577.9999832 magnetization
augmentation part 8.5907525 magnetization
free energy = -0.778915122395E+03 energy without entropy= -0.778924059806E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6751 2 -92.6361 3 -91.0878 4 -90.9622 5 -91.1890
6 -93.0271 7 -91.1842 8 -92.7230 9 -91.0752 10 -90.9963
11 -91.3017 12 -92.7308 13 -91.2110 14 -92.9130 15 -90.9452
16 -90.9750 17 -91.3031 18 -92.4476 19 -91.2047 20 -92.8839
21 -90.9916 22 -90.8925 23 -90.9799 24 -91.1709 25 -91.0661
26 -91.5190 27 -90.9713 28 -92.7487 29 -91.2268 30 -93.0823
31 -91.1101 32 -91.0349 33 -91.5266 34 -90.8695 35 -91.2154
36 -92.4163 37 -91.1682 38 -92.4249 39 -91.1584 40 -91.0106
41 -91.2067 42 -90.8625 43 -91.0625 44 -92.7193 45 -91.2279
46 -92.4224 47 -91.1912 48 -91.0495 49 -91.2310 50 -90.9976
51 -91.1838 52 -92.9524 53 -91.1749 54 -92.7615 55 -91.1398
56 -91.2866 57 -91.1821 58 -91.2697 59 -91.2278 60 -91.2391
61 -91.1632 62 -91.2712 63 -91.2158 64 -91.3369 65 -79.5840
66 -77.8722 67 -79.5099 68 -79.0737 69 -79.5321 70 -77.4320
71 -79.7055 72 -78.9384 73 -79.1068 74 -79.4439 75 -77.5911
76 -79.0631 77 -79.3422 78 -78.9116 79 -77.4842 80 -79.2823
81 -77.6996 82 -78.2333 83 -78.6563 84 -79.0985 85 -79.0359
86 -78.6627 87 -78.8333 88 -79.2029 89 -77.3861 90 -79.7629
91 -78.6227 92 -78.4220 93 -78.2637 94 -80.0831 95 -77.9271
96 -78.4914 97 -79.4643 98 -78.5639 99 -79.3292 100 -78.6786
101 -78.1833 102 -83.3982 103 -82.7122 104 -82.8679 105 -82.9225
106 -82.9071 107 -82.9213 108 -82.8394 109 -82.8188 110 -82.8523
111 -83.1196 112 -82.8756 113 -82.2793 114 -82.7929 115 -82.3211
116 -82.9251 117 -82.9539 118 -83.3248 119 -82.8202 120 -83.1608
121 -82.9899 122 -82.9913 123 -82.5844 124 -82.5887 125 -83.2430
126 -55.5350 127 -56.3610 128 -57.9952 129 -56.4004 130 -39.0671
131 -39.0550 132 -39.0866 133 -39.5177 134 -39.6474 135 -39.7716
136 -40.1512 137 -37.6641 138 -39.0483 139 -39.2691 140 -39.0618
141 -40.4051
E-fermi : -2.0509 XC(G=0): -3.2081 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0420 2.00000
2 -24.0230 2.00000
3 -23.8664 2.00000
4 -23.7556 2.00000
5 -23.7409 2.00000
6 -23.6606 2.00000
7 -23.6310 2.00000
8 -23.5602 2.00000
9 -23.5254 2.00000
10 -23.4320 2.00000
11 -23.3471 2.00000
12 -23.3311 2.00000
13 -23.0419 2.00000
14 -22.9724 2.00000
15 -22.8001 2.00000
16 -22.7368 2.00000
17 -22.6110 2.00000
18 -22.5706 2.00000
19 -22.5279 2.00000
20 -22.4693 2.00000
21 -22.4090 2.00000
22 -22.3527 2.00000
23 -22.3229 2.00000
24 -22.0621 2.00000
25 -21.9231 2.00000
26 -21.8576 2.00000
27 -21.6720 2.00000
28 -21.6342 2.00000
29 -21.4606 2.00000
30 -21.4219 2.00000
31 -21.3205 2.00000
32 -21.2868 2.00000
33 -21.0414 2.00000
34 -20.9891 2.00000
35 -20.8702 2.00000
36 -20.8424 2.00000
37 -20.7593 2.00000
38 -16.9786 2.00000
39 -14.9424 2.00000
40 -14.4540 2.00000
41 -13.2107 2.00000
42 -13.0080 2.00000
43 -12.9867 2.00000
44 -12.6276 2.00000
45 -12.5657 2.00000
46 -12.5363 2.00000
47 -12.4926 2.00000
48 -12.4577 2.00000
49 -12.4257 2.00000
50 -12.3571 2.00000
51 -12.3363 2.00000
52 -12.2007 2.00000
53 -12.1581 2.00000
54 -12.1186 2.00000
55 -11.9185 2.00000
56 -11.8906 2.00000
57 -11.8456 2.00000
58 -11.7738 2.00000
59 -11.7200 2.00000
60 -11.6490 2.00000
61 -11.5425 2.00000
62 -11.4989 2.00000
63 -11.4505 2.00000
64 -11.3499 2.00000
65 -11.2821 2.00000
66 -11.2544 2.00000
67 -11.2093 2.00000
68 -11.1291 2.00000
69 -11.0487 2.00000
70 -11.0133 2.00000
71 -10.9986 2.00000
72 -10.9636 2.00000
73 -10.9378 2.00000
74 -10.8368 2.00000
75 -10.7485 2.00000
76 -10.6660 2.00000
77 -10.5489 2.00000
78 -10.5095 2.00000
79 -10.3861 2.00000
80 -10.3328 2.00000
81 -10.2661 2.00000
82 -10.2501 2.00000
83 -10.1591 2.00000
84 -10.1084 2.00000
85 -10.1027 2.00000
86 -10.0776 2.00000
87 -10.0206 2.00000
88 -9.9660 2.00000
89 -9.9396 2.00000
90 -9.9013 2.00000
91 -9.8486 2.00000
92 -9.8241 2.00000
93 -9.7769 2.00000
94 -9.7053 2.00000
95 -9.6807 2.00000
96 -9.6255 2.00000
97 -9.6170 2.00000
98 -9.5840 2.00000
99 -9.5562 2.00000
100 -9.5467 2.00000
101 -9.5063 2.00000
102 -9.4762 2.00000
103 -9.4467 2.00000
104 -9.4201 2.00000
105 -9.3419 2.00000
106 -9.3125 2.00000
107 -9.2872 2.00000
108 -9.2227 2.00000
109 -9.2071 2.00000
110 -9.1913 2.00000
111 -9.1123 2.00000
112 -9.0986 2.00000
113 -9.0432 2.00000
114 -9.0173 2.00000
115 -8.9791 2.00000
116 -8.9033 2.00000
117 -8.8466 2.00000
118 -8.8229 2.00000
119 -8.7733 2.00000
120 -8.7411 2.00000
121 -8.6911 2.00000
122 -8.6564 2.00000
123 -8.6152 2.00000
124 -8.5883 2.00000
125 -8.5307 2.00000
126 -8.5188 2.00000
127 -8.4136 2.00000
128 -8.3984 2.00000
129 -8.3776 2.00000
130 -8.3533 2.00000
131 -8.3342 2.00000
132 -8.2576 2.00000
133 -8.2193 2.00000
134 -8.1830 2.00000
135 -8.1640 2.00000
136 -8.1183 2.00000
137 -8.0568 2.00000
138 -8.0280 2.00000
139 -7.9988 2.00000
140 -7.9522 2.00000
141 -7.9389 2.00000
142 -7.9101 2.00000
143 -7.8634 2.00000
144 -7.8231 2.00000
145 -7.8135 2.00000
146 -7.7673 2.00000
147 -7.7471 2.00000
148 -7.7015 2.00000
149 -7.5812 2.00000
150 -7.5425 2.00000
151 -7.5260 2.00000
152 -7.5038 2.00000
153 -7.4433 2.00000
154 -7.4085 2.00000
155 -7.3864 2.00000
156 -7.3760 2.00000
157 -7.3406 2.00000
158 -7.3243 2.00000
159 -7.3133 2.00000
160 -7.2959 2.00000
161 -7.2576 2.00000
162 -7.1881 2.00000
163 -7.1566 2.00000
164 -7.0889 2.00000
165 -7.0790 2.00000
166 -7.0354 2.00000
167 -7.0262 2.00000
168 -6.9874 2.00000
169 -6.9325 2.00000
170 -6.9206 2.00000
171 -6.9123 2.00000
172 -6.8726 2.00000
173 -6.8677 2.00000
174 -6.8571 2.00000
175 -6.8530 2.00000
176 -6.8483 2.00000
177 -6.8050 2.00000
178 -6.7293 2.00000
179 -6.7164 2.00000
180 -6.7056 2.00000
181 -6.6186 2.00000
182 -6.5881 2.00000
183 -6.5521 2.00000
184 -6.5330 2.00000
185 -6.4926 2.00000
186 -6.4848 2.00000
187 -6.4669 2.00000
188 -6.3923 2.00000
189 -6.3654 2.00000
190 -6.3212 2.00000
191 -6.2951 2.00000
192 -6.2708 2.00000
193 -6.2519 2.00000
194 -6.2032 2.00000
195 -6.1275 2.00000
196 -6.1098 2.00000
197 -6.0407 2.00000
198 -6.0052 2.00000
199 -5.9894 2.00000
200 -5.9409 2.00000
201 -5.9052 2.00000
202 -5.8904 2.00000
203 -5.8877 2.00000
204 -5.8542 2.00000
205 -5.8260 2.00000
206 -5.8238 2.00000
207 -5.7906 2.00000
208 -5.7619 2.00000
209 -5.7328 2.00000
210 -5.7045 2.00000
211 -5.6414 2.00000
212 -5.6214 2.00000
213 -5.6063 2.00000
214 -5.5721 2.00000
215 -5.5332 2.00000
216 -5.4545 2.00000
217 -5.4268 2.00000
218 -5.3485 2.00000
219 -5.3025 2.00000
220 -5.2916 2.00000
221 -5.2724 2.00000
222 -5.2441 2.00000
223 -5.1661 2.00000
224 -5.1481 2.00000
225 -5.0605 2.00000
226 -4.9978 2.00000
227 -4.9161 2.00000
228 -4.7538 2.00000
229 -4.6977 2.00000
230 -4.6811 2.00000
231 -4.6319 2.00000
232 -4.5767 2.00000
233 -4.5182 2.00000
234 -4.4651 2.00000
235 -4.4044 2.00000
236 -4.3924 2.00000
237 -4.3683 2.00000
238 -4.3419 2.00000
239 -4.3275 2.00000
240 -4.3152 2.00000
241 -4.3002 2.00000
242 -4.2292 2.00000
243 -4.1832 2.00000
244 -4.1382 2.00000
245 -4.1063 2.00000
246 -4.0486 2.00000
247 -4.0391 2.00000
248 -4.0160 2.00000
249 -4.0020 2.00000
250 -3.9351 2.00000
251 -3.8878 2.00000
252 -3.8415 2.00000
253 -3.8191 2.00000
254 -3.7285 2.00000
255 -3.6835 2.00000
256 -3.6544 2.00000
257 -3.6302 2.00000
258 -3.5859 2.00000
259 -3.5180 2.00000
260 -3.4903 2.00000
261 -3.3598 2.00000
262 -3.2773 2.00000
263 -3.1581 2.00000
264 -3.0636 2.00000
265 -3.0316 2.00000
266 -3.0047 2.00000
267 -2.9574 2.00000
268 -2.8472 2.00000
269 -2.8261 2.00000
270 -2.8123 2.00000
271 -2.7551 2.00001
272 -2.6675 2.00012
273 -2.6536 2.00017
274 -2.6119 2.00053
275 -2.5822 2.00112
276 -2.5587 2.00194
277 -2.5022 2.00641
278 -2.4792 2.00986
279 -2.4537 2.01528
280 -2.4254 2.02361
281 -2.3829 2.04065
282 -2.3577 2.05221
283 -2.3424 2.05900
284 -2.3209 2.06687
285 -2.3149 2.06848
286 -2.2869 2.07026
287 -2.1124 1.49391
288 -2.0614 1.08893
289 -2.0354 0.86915
290 -1.9825 0.45677
291 -1.9780 0.42610
292 -1.9070 0.06713
293 -1.8901 0.01787
294 -1.8506 -0.05059
295 -1.7830 -0.06746
296 -1.6678 -0.02080
297 -1.5247 -0.00127
298 -1.4841 -0.00046
299 -1.4616 -0.00025
300 -1.3622 -0.00001
301 -1.2535 -0.00000
302 -1.2152 -0.00000
303 -1.1825 -0.00000
304 -1.1374 -0.00000
305 -1.1026 -0.00000
306 -1.0241 -0.00000
307 -0.9524 -0.00000
308 -0.9076 -0.00000
309 -0.8493 -0.00000
310 -0.7718 -0.00000
311 -0.7319 -0.00000
312 -0.6583 -0.00000
313 -0.5755 -0.00000
314 -0.5301 -0.00000
315 -0.4691 -0.00000
316 -0.3942 -0.00000
317 -0.3539 -0.00000
318 -0.3170 -0.00000
319 -0.2763 -0.00000
320 -0.2274 -0.00000
321 -0.1580 -0.00000
322 -0.1089 -0.00000
323 -0.0718 -0.00000
324 -0.0424 -0.00000
325 0.0924 -0.00000
326 0.1138 -0.00000
327 0.1405 -0.00000
328 0.1608 -0.00000
329 0.2105 -0.00000
330 0.2503 -0.00000
331 0.3003 -0.00000
332 0.3517 -0.00000
333 0.3826 -0.00000
334 0.3995 -0.00000
335 0.4559 -0.00000
336 0.4774 -0.00000
337 0.5132 -0.00000
338 0.5499 -0.00000
339 0.6172 -0.00000
340 0.6717 -0.00000
341 0.6983 -0.00000
342 0.7536 -0.00000
343 0.7813 -0.00000
344 0.7971 -0.00000
345 0.8352 -0.00000
346 0.8549 -0.00000
347 0.8679 -0.00000
348 0.9021 -0.00000
349 0.9592 -0.00000
350 0.9842 -0.00000
351 1.0140 -0.00000
352 1.0331 -0.00000
353 1.0744 -0.00000
354 1.1081 -0.00000
355 1.1401 -0.00000
356 1.1867 -0.00000
357 1.2559 -0.00000
358 1.2731 -0.00000
359 1.3071 -0.00000
360 1.3791 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0394 2.00000
2 -24.0225 2.00000
3 -23.8709 2.00000
4 -23.7521 2.00000
5 -23.7313 2.00000
6 -23.6737 2.00000
7 -23.6424 2.00000
8 -23.5660 2.00000
9 -23.5179 2.00000
10 -23.4208 2.00000
11 -23.3469 2.00000
12 -23.3264 2.00000
13 -23.0427 2.00000
14 -22.9712 2.00000
15 -22.8060 2.00000
16 -22.7377 2.00000
17 -22.6200 2.00000
18 -22.5566 2.00000
19 -22.5275 2.00000
20 -22.4730 2.00000
21 -22.4085 2.00000
22 -22.3528 2.00000
23 -22.3224 2.00000
24 -22.0632 2.00000
25 -21.9235 2.00000
26 -21.8576 2.00000
27 -21.6720 2.00000
28 -21.6341 2.00000
29 -21.4608 2.00000
30 -21.4214 2.00000
31 -21.3209 2.00000
32 -21.2858 2.00000
33 -21.0410 2.00000
34 -20.9891 2.00000
35 -20.8704 2.00000
36 -20.8423 2.00000
37 -20.7594 2.00000
38 -16.9786 2.00000
39 -14.9424 2.00000
40 -14.4540 2.00000
41 -13.1331 2.00000
42 -13.0011 2.00000
43 -12.8980 2.00000
44 -12.8437 2.00000
45 -12.7911 2.00000
46 -12.6040 2.00000
47 -12.5644 2.00000
48 -12.4710 2.00000
49 -12.3089 2.00000
50 -12.2606 2.00000
51 -12.1970 2.00000
52 -12.1296 2.00000
53 -12.0553 2.00000
54 -12.0426 2.00000
55 -11.9483 2.00000
56 -11.8839 2.00000
57 -11.8363 2.00000
58 -11.7425 2.00000
59 -11.7000 2.00000
60 -11.6451 2.00000
61 -11.5834 2.00000
62 -11.5104 2.00000
63 -11.4390 2.00000
64 -11.3778 2.00000
65 -11.3122 2.00000
66 -11.2723 2.00000
67 -11.2368 2.00000
68 -11.1906 2.00000
69 -11.1591 2.00000
70 -11.1005 2.00000
71 -11.0372 2.00000
72 -10.9772 2.00000
73 -10.8046 2.00000
74 -10.7676 2.00000
75 -10.7016 2.00000
76 -10.5951 2.00000
77 -10.5543 2.00000
78 -10.4885 2.00000
79 -10.3665 2.00000
80 -10.3292 2.00000
81 -10.2677 2.00000
82 -10.1999 2.00000
83 -10.1826 2.00000
84 -10.1279 2.00000
85 -10.0935 2.00000
86 -10.0571 2.00000
87 -10.0428 2.00000
88 -9.9945 2.00000
89 -9.9634 2.00000
90 -9.9192 2.00000
91 -9.8957 2.00000
92 -9.8721 2.00000
93 -9.7939 2.00000
94 -9.7550 2.00000
95 -9.7144 2.00000
96 -9.6852 2.00000
97 -9.6411 2.00000
98 -9.6202 2.00000
99 -9.5804 2.00000
100 -9.5505 2.00000
101 -9.4978 2.00000
102 -9.4764 2.00000
103 -9.4410 2.00000
104 -9.3891 2.00000
105 -9.3418 2.00000
106 -9.2981 2.00000
107 -9.2722 2.00000
108 -9.2508 2.00000
109 -9.2175 2.00000
110 -9.1748 2.00000
111 -9.1469 2.00000
112 -9.1149 2.00000
113 -9.0543 2.00000
114 -9.0371 2.00000
115 -8.9685 2.00000
116 -8.9140 2.00000
117 -8.8494 2.00000
118 -8.8043 2.00000
119 -8.7808 2.00000
120 -8.7273 2.00000
121 -8.7018 2.00000
122 -8.6617 2.00000
123 -8.6289 2.00000
124 -8.5740 2.00000
125 -8.5358 2.00000
126 -8.4799 2.00000
127 -8.4595 2.00000
128 -8.3889 2.00000
129 -8.3363 2.00000
130 -8.3128 2.00000
131 -8.2758 2.00000
132 -8.2092 2.00000
133 -8.1757 2.00000
134 -8.1431 2.00000
135 -8.1164 2.00000
136 -8.0836 2.00000
137 -8.0305 2.00000
138 -8.0061 2.00000
139 -7.9949 2.00000
140 -7.9377 2.00000
141 -7.8967 2.00000
142 -7.8344 2.00000
143 -7.8005 2.00000
144 -7.7658 2.00000
145 -7.7291 2.00000
146 -7.6969 2.00000
147 -7.6720 2.00000
148 -7.6361 2.00000
149 -7.6078 2.00000
150 -7.5509 2.00000
151 -7.5016 2.00000
152 -7.4895 2.00000
153 -7.4568 2.00000
154 -7.4372 2.00000
155 -7.4075 2.00000
156 -7.3768 2.00000
157 -7.3331 2.00000
158 -7.3185 2.00000
159 -7.3047 2.00000
160 -7.2786 2.00000
161 -7.2495 2.00000
162 -7.2216 2.00000
163 -7.1781 2.00000
164 -7.1374 2.00000
165 -7.1083 2.00000
166 -7.0843 2.00000
167 -7.0565 2.00000
168 -7.0210 2.00000
169 -6.9931 2.00000
170 -6.9459 2.00000
171 -6.9312 2.00000
172 -6.8791 2.00000
173 -6.8725 2.00000
174 -6.8571 2.00000
175 -6.8487 2.00000
176 -6.8482 2.00000
177 -6.8134 2.00000
178 -6.7815 2.00000
179 -6.7157 2.00000
180 -6.6738 2.00000
181 -6.6468 2.00000
182 -6.6269 2.00000
183 -6.6019 2.00000
184 -6.5665 2.00000
185 -6.5260 2.00000
186 -6.5003 2.00000
187 -6.4762 2.00000
188 -6.4512 2.00000
189 -6.4337 2.00000
190 -6.3421 2.00000
191 -6.3262 2.00000
192 -6.2973 2.00000
193 -6.2756 2.00000
194 -6.2296 2.00000
195 -6.1666 2.00000
196 -6.1017 2.00000
197 -6.0905 2.00000
198 -6.0674 2.00000
199 -6.0455 2.00000
200 -6.0142 2.00000
201 -5.9609 2.00000
202 -5.9026 2.00000
203 -5.8828 2.00000
204 -5.8693 2.00000
205 -5.8457 2.00000
206 -5.8130 2.00000
207 -5.7628 2.00000
208 -5.7505 2.00000
209 -5.6782 2.00000
210 -5.6597 2.00000
211 -5.6170 2.00000
212 -5.5702 2.00000
213 -5.5504 2.00000
214 -5.4676 2.00000
215 -5.4146 2.00000
216 -5.4016 2.00000
217 -5.3608 2.00000
218 -5.3163 2.00000
219 -5.3006 2.00000
220 -5.2640 2.00000
221 -5.2481 2.00000
222 -5.1838 2.00000
223 -5.1063 2.00000
224 -5.0217 2.00000
225 -4.9987 2.00000
226 -4.9920 2.00000
227 -4.9588 2.00000
228 -4.9411 2.00000
229 -4.8926 2.00000
230 -4.7763 2.00000
231 -4.7330 2.00000
232 -4.6874 2.00000
233 -4.6497 2.00000
234 -4.6000 2.00000
235 -4.5732 2.00000
236 -4.5452 2.00000
237 -4.4728 2.00000
238 -4.4199 2.00000
239 -4.3774 2.00000
240 -4.3265 2.00000
241 -4.2514 2.00000
242 -4.1832 2.00000
243 -4.1094 2.00000
244 -4.0869 2.00000
245 -4.0290 2.00000
246 -3.9403 2.00000
247 -3.9187 2.00000
248 -3.8984 2.00000
249 -3.8622 2.00000
250 -3.8432 2.00000
251 -3.8086 2.00000
252 -3.7751 2.00000
253 -3.7224 2.00000
254 -3.6955 2.00000
255 -3.6297 2.00000
256 -3.6085 2.00000
257 -3.5403 2.00000
258 -3.4748 2.00000
259 -3.4316 2.00000
260 -3.3766 2.00000
261 -3.3612 2.00000
262 -3.3250 2.00000
263 -3.2295 2.00000
264 -3.1722 2.00000
265 -3.1037 2.00000
266 -3.0124 2.00000
267 -2.9329 2.00000
268 -2.9000 2.00000
269 -2.8466 2.00000
270 -2.7634 2.00001
271 -2.7475 2.00001
272 -2.7264 2.00002
273 -2.6909 2.00006
274 -2.6436 2.00023
275 -2.5857 2.00103
276 -2.5658 2.00165
277 -2.5252 2.00403
278 -2.4897 2.00813
279 -2.4840 2.00904
280 -2.4245 2.02392
281 -2.4036 2.03173
282 -2.3273 2.06483
283 -2.2634 2.06091
284 -2.2348 2.02924
285 -2.2155 1.99147
286 -2.1893 1.91407
287 -2.1506 1.73846
288 -2.1080 1.46170
289 -2.0658 1.12550
290 -2.0389 0.89886
291 -1.9874 0.49131
292 -1.9150 0.09510
293 -1.8570 -0.04338
294 -1.7937 -0.06985
295 -1.7419 -0.05122
296 -1.6826 -0.02576
297 -1.6305 -0.01133
298 -1.5526 -0.00240
299 -1.4819 -0.00043
300 -1.4095 -0.00006
301 -1.3672 -0.00001
302 -1.2890 -0.00000
303 -1.2778 -0.00000
304 -1.1956 -0.00000
305 -1.1426 -0.00000
306 -1.0542 -0.00000
307 -1.0017 -0.00000
308 -0.8906 -0.00000
309 -0.8071 -0.00000
310 -0.6851 -0.00000
311 -0.6637 -0.00000
312 -0.6026 -0.00000
313 -0.5425 -0.00000
314 -0.5050 -0.00000
315 -0.4428 -0.00000
316 -0.3719 -0.00000
317 -0.3063 -0.00000
318 -0.2745 -0.00000
319 -0.1979 -0.00000
320 -0.1616 -0.00000
321 -0.1317 -0.00000
322 -0.0620 -0.00000
323 -0.0096 -0.00000
324 0.0346 -0.00000
325 0.0735 -0.00000
326 0.1052 -0.00000
327 0.1496 -0.00000
328 0.1746 -0.00000
329 0.2066 -0.00000
330 0.2270 -0.00000
331 0.2814 -0.00000
332 0.3336 -0.00000
333 0.3723 -0.00000
334 0.4051 -0.00000
335 0.4447 -0.00000
336 0.5100 -0.00000
337 0.5165 -0.00000
338 0.5744 -0.00000
339 0.6565 -0.00000
340 0.6893 -0.00000
341 0.7111 -0.00000
342 0.7358 -0.00000
343 0.7542 -0.00000
344 0.7842 -0.00000
345 0.8252 -0.00000
346 0.8508 -0.00000
347 0.8902 -0.00000
348 0.9568 -0.00000
349 0.9910 -0.00000
350 1.0128 -0.00000
351 1.0448 -0.00000
352 1.0887 -0.00000
353 1.1279 -0.00000
354 1.1465 -0.00000
355 1.1880 -0.00000
356 1.2122 -0.00000
357 1.2452 -0.00000
358 1.2663 -0.00000
359 1.2809 -0.00000
360 1.3349 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0416 2.00000
2 -24.0234 2.00000
3 -23.8666 2.00000
4 -23.7568 2.00000
5 -23.7414 2.00000
6 -23.6526 2.00000
7 -23.6352 2.00000
8 -23.5601 2.00000
9 -23.5308 2.00000
10 -23.4245 2.00000
11 -23.3494 2.00000
12 -23.3338 2.00000
13 -23.0407 2.00000
14 -22.9725 2.00000
15 -22.7921 2.00000
16 -22.7470 2.00000
17 -22.6126 2.00000
18 -22.5651 2.00000
19 -22.5289 2.00000
20 -22.4686 2.00000
21 -22.4115 2.00000
22 -22.3516 2.00000
23 -22.3228 2.00000
24 -22.0622 2.00000
25 -21.9229 2.00000
26 -21.8577 2.00000
27 -21.6720 2.00000
28 -21.6342 2.00000
29 -21.4606 2.00000
30 -21.4218 2.00000
31 -21.3205 2.00000
32 -21.2869 2.00000
33 -21.0414 2.00000
34 -20.9890 2.00000
35 -20.8701 2.00000
36 -20.8424 2.00000
37 -20.7593 2.00000
38 -16.9786 2.00000
39 -14.9424 2.00000
40 -14.4540 2.00000
41 -13.1910 2.00000
42 -13.0999 2.00000
43 -12.8750 2.00000
44 -12.6930 2.00000
45 -12.5668 2.00000
46 -12.5345 2.00000
47 -12.4950 2.00000
48 -12.4424 2.00000
49 -12.3976 2.00000
50 -12.3680 2.00000
51 -12.3049 2.00000
52 -12.2622 2.00000
53 -12.1925 2.00000
54 -12.0788 2.00000
55 -11.9078 2.00000
56 -11.8424 2.00000
57 -11.8325 2.00000
58 -11.7718 2.00000
59 -11.7091 2.00000
60 -11.6424 2.00000
61 -11.5892 2.00000
62 -11.5203 2.00000
63 -11.4688 2.00000
64 -11.3666 2.00000
65 -11.2999 2.00000
66 -11.2405 2.00000
67 -11.1919 2.00000
68 -11.1755 2.00000
69 -11.1089 2.00000
70 -11.0524 2.00000
71 -10.9683 2.00000
72 -10.9310 2.00000
73 -10.8521 2.00000
74 -10.7885 2.00000
75 -10.7154 2.00000
76 -10.6301 2.00000
77 -10.5560 2.00000
78 -10.4805 2.00000
79 -10.4255 2.00000
80 -10.3559 2.00000
81 -10.3004 2.00000
82 -10.2459 2.00000
83 -10.1630 2.00000
84 -10.1312 2.00000
85 -10.1087 2.00000
86 -10.0587 2.00000
87 -10.0353 2.00000
88 -10.0019 2.00000
89 -9.9443 2.00000
90 -9.9040 2.00000
91 -9.8577 2.00000
92 -9.8243 2.00000
93 -9.7758 2.00000
94 -9.7440 2.00000
95 -9.6790 2.00000
96 -9.6470 2.00000
97 -9.6423 2.00000
98 -9.5868 2.00000
99 -9.5538 2.00000
100 -9.5251 2.00000
101 -9.4913 2.00000
102 -9.4504 2.00000
103 -9.4232 2.00000
104 -9.3678 2.00000
105 -9.3495 2.00000
106 -9.3299 2.00000
107 -9.2642 2.00000
108 -9.2330 2.00000
109 -9.1803 2.00000
110 -9.1619 2.00000
111 -9.1244 2.00000
112 -9.0978 2.00000
113 -9.0412 2.00000
114 -9.0192 2.00000
115 -9.0001 2.00000
116 -8.8925 2.00000
117 -8.8527 2.00000
118 -8.8145 2.00000
119 -8.7780 2.00000
120 -8.7179 2.00000
121 -8.6820 2.00000
122 -8.6525 2.00000
123 -8.6194 2.00000
124 -8.5998 2.00000
125 -8.5405 2.00000
126 -8.5255 2.00000
127 -8.4451 2.00000
128 -8.4154 2.00000
129 -8.3694 2.00000
130 -8.3611 2.00000
131 -8.3191 2.00000
132 -8.2639 2.00000
133 -8.2148 2.00000
134 -8.1833 2.00000
135 -8.1660 2.00000
136 -8.1281 2.00000
137 -8.0818 2.00000
138 -8.0167 2.00000
139 -7.9881 2.00000
140 -7.9711 2.00000
141 -7.9235 2.00000
142 -7.8873 2.00000
143 -7.8607 2.00000
144 -7.8201 2.00000
145 -7.8025 2.00000
146 -7.7634 2.00000
147 -7.7527 2.00000
148 -7.6791 2.00000
149 -7.6034 2.00000
150 -7.5536 2.00000
151 -7.5416 2.00000
152 -7.5084 2.00000
153 -7.4494 2.00000
154 -7.4322 2.00000
155 -7.3885 2.00000
156 -7.3531 2.00000
157 -7.3363 2.00000
158 -7.3179 2.00000
159 -7.2949 2.00000
160 -7.2650 2.00000
161 -7.2364 2.00000
162 -7.1986 2.00000
163 -7.1498 2.00000
164 -7.0987 2.00000
165 -7.0798 2.00000
166 -7.0536 2.00000
167 -7.0357 2.00000
168 -6.9877 2.00000
169 -6.9446 2.00000
170 -6.9280 2.00000
171 -6.8817 2.00000
172 -6.8724 2.00000
173 -6.8570 2.00000
174 -6.8519 2.00000
175 -6.8483 2.00000
176 -6.8218 2.00000
177 -6.7979 2.00000
178 -6.7416 2.00000
179 -6.7205 2.00000
180 -6.6924 2.00000
181 -6.6428 2.00000
182 -6.5975 2.00000
183 -6.5800 2.00000
184 -6.5472 2.00000
185 -6.5175 2.00000
186 -6.4929 2.00000
187 -6.4716 2.00000
188 -6.4072 2.00000
189 -6.3908 2.00000
190 -6.3287 2.00000
191 -6.3011 2.00000
192 -6.2672 2.00000
193 -6.2250 2.00000
194 -6.1843 2.00000
195 -6.1172 2.00000
196 -6.0835 2.00000
197 -6.0440 2.00000
198 -6.0221 2.00000
199 -5.9972 2.00000
200 -5.9862 2.00000
201 -5.9302 2.00000
202 -5.9015 2.00000
203 -5.8886 2.00000
204 -5.8605 2.00000
205 -5.8398 2.00000
206 -5.8260 2.00000
207 -5.7999 2.00000
208 -5.7449 2.00000
209 -5.7170 2.00000
210 -5.6932 2.00000
211 -5.6428 2.00000
212 -5.6219 2.00000
213 -5.5927 2.00000
214 -5.5528 2.00000
215 -5.5295 2.00000
216 -5.4976 2.00000
217 -5.4223 2.00000
218 -5.3889 2.00000
219 -5.3113 2.00000
220 -5.2867 2.00000
221 -5.2652 2.00000
222 -5.2107 2.00000
223 -5.1045 2.00000
224 -5.0114 2.00000
225 -5.0038 2.00000
226 -4.9590 2.00000
227 -4.8118 2.00000
228 -4.6954 2.00000
229 -4.6753 2.00000
230 -4.6591 2.00000
231 -4.6319 2.00000
232 -4.5830 2.00000
233 -4.5320 2.00000
234 -4.5002 2.00000
235 -4.4677 2.00000
236 -4.4456 2.00000
237 -4.4295 2.00000
238 -4.3932 2.00000
239 -4.3345 2.00000
240 -4.3116 2.00000
241 -4.2844 2.00000
242 -4.2411 2.00000
243 -4.2162 2.00000
244 -4.1881 2.00000
245 -4.1587 2.00000
246 -4.1055 2.00000
247 -4.0604 2.00000
248 -4.0184 2.00000
249 -3.9939 2.00000
250 -3.9725 2.00000
251 -3.9466 2.00000
252 -3.9078 2.00000
253 -3.8205 2.00000
254 -3.7872 2.00000
255 -3.6639 2.00000
256 -3.6094 2.00000
257 -3.5745 2.00000
258 -3.5028 2.00000
259 -3.4343 2.00000
260 -3.4214 2.00000
261 -3.3594 2.00000
262 -3.2882 2.00000
263 -3.1839 2.00000
264 -3.1449 2.00000
265 -3.0438 2.00000
266 -2.9859 2.00000
267 -2.9189 2.00000
268 -2.8553 2.00000
269 -2.8004 2.00000
270 -2.7723 2.00000
271 -2.7033 2.00004
272 -2.6904 2.00006
273 -2.6411 2.00025
274 -2.6118 2.00053
275 -2.5706 2.00147
276 -2.5489 2.00242
277 -2.5115 2.00533
278 -2.4913 2.00790
279 -2.4474 2.01691
280 -2.4283 2.02262
281 -2.4173 2.02648
282 -2.3802 2.04185
283 -2.3521 2.05478
284 -2.3154 2.06835
285 -2.2954 2.07091
286 -2.2694 2.06448
287 -2.2590 2.05769
288 -2.1917 1.92257
289 -2.0963 1.37305
290 -2.0810 1.25173
291 -1.9609 0.31689
292 -1.8327 -0.06438
293 -1.7844 -0.06784
294 -1.6992 -0.03216
295 -1.6355 -0.01236
296 -1.5751 -0.00391
297 -1.5454 -0.00204
298 -1.5067 -0.00082
299 -1.4649 -0.00027
300 -1.3606 -0.00001
301 -1.2965 -0.00000
302 -1.2285 -0.00000
303 -1.1512 -0.00000
304 -1.1265 -0.00000
305 -1.0560 -0.00000
306 -0.9964 -0.00000
307 -0.9350 -0.00000
308 -0.8845 -0.00000
309 -0.8594 -0.00000
310 -0.7898 -0.00000
311 -0.7459 -0.00000
312 -0.7173 -0.00000
313 -0.6396 -0.00000
314 -0.5517 -0.00000
315 -0.4623 -0.00000
316 -0.3984 -0.00000
317 -0.3682 -0.00000
318 -0.3309 -0.00000
319 -0.2791 -0.00000
320 -0.2298 -0.00000
321 -0.2021 -0.00000
322 -0.1360 -0.00000
323 -0.0872 -0.00000
324 -0.0287 -0.00000
325 0.1080 -0.00000
326 0.1389 -0.00000
327 0.1817 -0.00000
328 0.2175 -0.00000
329 0.2477 -0.00000
330 0.2773 -0.00000
331 0.2976 -0.00000
332 0.3197 -0.00000
333 0.3706 -0.00000
334 0.4133 -0.00000
335 0.4403 -0.00000
336 0.4653 -0.00000
337 0.5049 -0.00000
338 0.5464 -0.00000
339 0.5716 -0.00000
340 0.6060 -0.00000
341 0.6693 -0.00000
342 0.7021 -0.00000
343 0.7335 -0.00000
344 0.7504 -0.00000
345 0.7902 -0.00000
346 0.8556 -0.00000
347 0.8739 -0.00000
348 0.9290 -0.00000
349 0.9817 -0.00000
350 1.0022 -0.00000
351 1.0255 -0.00000
352 1.0651 -0.00000
353 1.1024 -0.00000
354 1.1411 -0.00000
355 1.2067 -0.00000
356 1.2202 -0.00000
357 1.2456 -0.00000
358 1.2712 -0.00000
359 1.3076 -0.00000
360 1.3340 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0392 2.00000
2 -24.0227 2.00000
3 -23.8709 2.00000
4 -23.7528 2.00000
5 -23.7325 2.00000
6 -23.6740 2.00000
7 -23.6372 2.00000
8 -23.5678 2.00000
9 -23.5182 2.00000
10 -23.4227 2.00000
11 -23.3465 2.00000
12 -23.3260 2.00000
13 -23.0423 2.00000
14 -22.9717 2.00000
15 -22.7986 2.00000
16 -22.7468 2.00000
17 -22.6189 2.00000
18 -22.5545 2.00000
19 -22.5279 2.00000
20 -22.4733 2.00000
21 -22.4100 2.00000
22 -22.3511 2.00000
23 -22.3228 2.00000
24 -22.0633 2.00000
25 -21.9233 2.00000
26 -21.8578 2.00000
27 -21.6720 2.00000
28 -21.6341 2.00000
29 -21.4608 2.00000
30 -21.4213 2.00000
31 -21.3209 2.00000
32 -21.2858 2.00000
33 -21.0410 2.00000
34 -20.9891 2.00000
35 -20.8704 2.00000
36 -20.8423 2.00000
37 -20.7594 2.00000
38 -16.9786 2.00000
39 -14.9424 2.00000
40 -14.4540 2.00000
41 -13.1071 2.00000
42 -13.0566 2.00000
43 -12.9083 2.00000
44 -12.7798 2.00000
45 -12.7379 2.00000
46 -12.6850 2.00000
47 -12.6026 2.00000
48 -12.4538 2.00000
49 -12.2895 2.00000
50 -12.2409 2.00000
51 -12.1784 2.00000
52 -12.1351 2.00000
53 -12.1107 2.00000
54 -11.9923 2.00000
55 -11.9312 2.00000
56 -11.9062 2.00000
57 -11.8395 2.00000
58 -11.7458 2.00000
59 -11.6891 2.00000
60 -11.6092 2.00000
61 -11.5905 2.00000
62 -11.5356 2.00000
63 -11.4827 2.00000
64 -11.4280 2.00000
65 -11.3613 2.00000
66 -11.2901 2.00000
67 -11.2381 2.00000
68 -11.1578 2.00000
69 -11.1360 2.00000
70 -11.0393 2.00000
71 -10.9714 2.00000
72 -10.9088 2.00000
73 -10.8280 2.00000
74 -10.7859 2.00000
75 -10.7319 2.00000
76 -10.6289 2.00000
77 -10.5550 2.00000
78 -10.4582 2.00000
79 -10.3789 2.00000
80 -10.3034 2.00000
81 -10.2884 2.00000
82 -10.2071 2.00000
83 -10.1750 2.00000
84 -10.1428 2.00000
85 -10.1155 2.00000
86 -10.0696 2.00000
87 -10.0475 2.00000
88 -10.0269 2.00000
89 -9.9655 2.00000
90 -9.9339 2.00000
91 -9.8798 2.00000
92 -9.8550 2.00000
93 -9.8200 2.00000
94 -9.7607 2.00000
95 -9.7095 2.00000
96 -9.6756 2.00000
97 -9.6340 2.00000
98 -9.5972 2.00000
99 -9.5612 2.00000
100 -9.5376 2.00000
101 -9.5048 2.00000
102 -9.4837 2.00000
103 -9.4538 2.00000
104 -9.3759 2.00000
105 -9.3380 2.00000
106 -9.3095 2.00000
107 -9.2707 2.00000
108 -9.2527 2.00000
109 -9.1872 2.00000
110 -9.1739 2.00000
111 -9.1338 2.00000
112 -9.1038 2.00000
113 -9.0565 2.00000
114 -9.0426 2.00000
115 -8.9771 2.00000
116 -8.9382 2.00000
117 -8.8732 2.00000
118 -8.7992 2.00000
119 -8.7541 2.00000
120 -8.7249 2.00000
121 -8.7140 2.00000
122 -8.6567 2.00000
123 -8.6155 2.00000
124 -8.5546 2.00000
125 -8.5263 2.00000
126 -8.4805 2.00000
127 -8.4602 2.00000
128 -8.3750 2.00000
129 -8.3547 2.00000
130 -8.3234 2.00000
131 -8.2924 2.00000
132 -8.2540 2.00000
133 -8.1933 2.00000
134 -8.1243 2.00000
135 -8.1068 2.00000
136 -8.0890 2.00000
137 -8.0336 2.00000
138 -7.9989 2.00000
139 -7.9512 2.00000
140 -7.9090 2.00000
141 -7.9004 2.00000
142 -7.8547 2.00000
143 -7.8322 2.00000
144 -7.7805 2.00000
145 -7.7515 2.00000
146 -7.6899 2.00000
147 -7.6436 2.00000
148 -7.6142 2.00000
149 -7.5913 2.00000
150 -7.5384 2.00000
151 -7.5070 2.00000
152 -7.4891 2.00000
153 -7.4614 2.00000
154 -7.4390 2.00000
155 -7.4063 2.00000
156 -7.3810 2.00000
157 -7.3356 2.00000
158 -7.3242 2.00000
159 -7.2978 2.00000
160 -7.2718 2.00000
161 -7.2626 2.00000
162 -7.2291 2.00000
163 -7.1920 2.00000
164 -7.1560 2.00000
165 -7.1080 2.00000
166 -7.0786 2.00000
167 -7.0262 2.00000
168 -7.0140 2.00000
169 -6.9805 2.00000
170 -6.9610 2.00000
171 -6.9107 2.00000
172 -6.8730 2.00000
173 -6.8709 2.00000
174 -6.8571 2.00000
175 -6.8482 2.00000
176 -6.8441 2.00000
177 -6.8075 2.00000
178 -6.7750 2.00000
179 -6.7262 2.00000
180 -6.6762 2.00000
181 -6.6576 2.00000
182 -6.6276 2.00000
183 -6.6146 2.00000
184 -6.5858 2.00000
185 -6.5551 2.00000
186 -6.5430 2.00000
187 -6.5090 2.00000
188 -6.4524 2.00000
189 -6.4312 2.00000
190 -6.3538 2.00000
191 -6.3180 2.00000
192 -6.2815 2.00000
193 -6.2376 2.00000
194 -6.2233 2.00000
195 -6.1619 2.00000
196 -6.1292 2.00000
197 -6.0871 2.00000
198 -6.0361 2.00000
199 -6.0230 2.00000
200 -5.9994 2.00000
201 -5.9839 2.00000
202 -5.9057 2.00000
203 -5.8864 2.00000
204 -5.8652 2.00000
205 -5.8367 2.00000
206 -5.8128 2.00000
207 -5.7702 2.00000
208 -5.7440 2.00000
209 -5.7233 2.00000
210 -5.6738 2.00000
211 -5.6395 2.00000
212 -5.5877 2.00000
213 -5.5753 2.00000
214 -5.4789 2.00000
215 -5.4249 2.00000
216 -5.3841 2.00000
217 -5.3570 2.00000
218 -5.3187 2.00000
219 -5.2992 2.00000
220 -5.2304 2.00000
221 -5.1955 2.00000
222 -5.1556 2.00000
223 -5.0847 2.00000
224 -5.0679 2.00000
225 -5.0041 2.00000
226 -4.9793 2.00000
227 -4.9299 2.00000
228 -4.8726 2.00000
229 -4.8085 2.00000
230 -4.7260 2.00000
231 -4.7089 2.00000
232 -4.6853 2.00000
233 -4.6500 2.00000
234 -4.5940 2.00000
235 -4.5281 2.00000
236 -4.4957 2.00000
237 -4.4669 2.00000
238 -4.4057 2.00000
239 -4.3769 2.00000
240 -4.3180 2.00000
241 -4.2830 2.00000
242 -4.2495 2.00000
243 -4.1654 2.00000
244 -4.1194 2.00000
245 -4.0787 2.00000
246 -4.0360 2.00000
247 -4.0146 2.00000
248 -3.9724 2.00000
249 -3.9244 2.00000
250 -3.8930 2.00000
251 -3.8433 2.00000
252 -3.8119 2.00000
253 -3.7297 2.00000
254 -3.6660 2.00000
255 -3.6465 2.00000
256 -3.5438 2.00000
257 -3.4759 2.00000
258 -3.4343 2.00000
259 -3.4060 2.00000
260 -3.3724 2.00000
261 -3.3153 2.00000
262 -3.2747 2.00000
263 -3.2178 2.00000
264 -3.1597 2.00000
265 -3.0560 2.00000
266 -3.0239 2.00000
267 -2.9677 2.00000
268 -2.9111 2.00000
269 -2.8590 2.00000
270 -2.8149 2.00000
271 -2.7551 2.00001
272 -2.6831 2.00007
273 -2.6527 2.00018
274 -2.6310 2.00032
275 -2.5824 2.00111
276 -2.5526 2.00223
277 -2.5264 2.00394
278 -2.4979 2.00697
279 -2.4543 2.01513
280 -2.4305 2.02192
281 -2.4057 2.03091
282 -2.3470 2.05703
283 -2.3139 2.06871
284 -2.2648 2.06185
285 -2.2492 2.04847
286 -2.1778 1.86990
287 -2.1464 1.71465
288 -2.1228 1.56713
289 -2.0513 1.00328
290 -2.0232 0.76834
291 -1.9763 0.41450
292 -1.9701 0.37383
293 -1.9243 0.13145
294 -1.8109 -0.07072
295 -1.7046 -0.03439
296 -1.6605 -0.01861
297 -1.5480 -0.00217
298 -1.5072 -0.00083
299 -1.4070 -0.00005
300 -1.3624 -0.00001
301 -1.3092 -0.00000
302 -1.2669 -0.00000
303 -1.2199 -0.00000
304 -1.1615 -0.00000
305 -1.1412 -0.00000
306 -1.0869 -0.00000
307 -1.0266 -0.00000
308 -0.9037 -0.00000
309 -0.8275 -0.00000
310 -0.7813 -0.00000
311 -0.6904 -0.00000
312 -0.6659 -0.00000
313 -0.5752 -0.00000
314 -0.5060 -0.00000
315 -0.4553 -0.00000
316 -0.3280 -0.00000
317 -0.2947 -0.00000
318 -0.2470 -0.00000
319 -0.2260 -0.00000
320 -0.1764 -0.00000
321 -0.0848 -0.00000
322 -0.0729 -0.00000
323 -0.0213 -0.00000
324 0.0123 -0.00000
325 0.0844 -0.00000
326 0.1322 -0.00000
327 0.1534 -0.00000
328 0.2143 -0.00000
329 0.2473 -0.00000
330 0.2622 -0.00000
331 0.3291 -0.00000
332 0.3805 -0.00000
333 0.3871 -0.00000
334 0.4281 -0.00000
335 0.4644 -0.00000
336 0.5259 -0.00000
337 0.5699 -0.00000
338 0.5849 -0.00000
339 0.6042 -0.00000
340 0.6338 -0.00000
341 0.6558 -0.00000
342 0.6918 -0.00000
343 0.7185 -0.00000
344 0.7419 -0.00000
345 0.7710 -0.00000
346 0.8135 -0.00000
347 0.8631 -0.00000
348 0.8924 -0.00000
349 0.9265 -0.00000
350 0.9581 -0.00000
351 0.9974 -0.00000
352 1.0237 -0.00000
353 1.0745 -0.00000
354 1.0856 -0.00000
355 1.1475 -0.00000
356 1.1732 -0.00000
357 1.2024 -0.00000
358 1.2237 -0.00000
359 1.2648 -0.00000
360 1.3186 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0393 2.00000
2 -24.0225 2.00000
3 -23.8709 2.00000
4 -23.7524 2.00000
5 -23.7348 2.00000
6 -23.6672 2.00000
7 -23.6424 2.00000
8 -23.5677 2.00000
9 -23.5203 2.00000
10 -23.4173 2.00000
11 -23.3479 2.00000
12 -23.3283 2.00000
13 -23.0416 2.00000
14 -22.9719 2.00000
15 -22.7973 2.00000
16 -22.7489 2.00000
17 -22.6173 2.00000
18 -22.5561 2.00000
19 -22.5276 2.00000
20 -22.4726 2.00000
21 -22.4102 2.00000
22 -22.3515 2.00000
23 -22.3226 2.00000
24 -22.0633 2.00000
25 -21.9233 2.00000
26 -21.8578 2.00000
27 -21.6720 2.00000
28 -21.6341 2.00000
29 -21.4608 2.00000
30 -21.4213 2.00000
31 -21.3209 2.00000
32 -21.2858 2.00000
33 -21.0410 2.00000
34 -20.9891 2.00000
35 -20.8704 2.00000
36 -20.8423 2.00000
37 -20.7594 2.00000
38 -16.9786 2.00000
39 -14.9424 2.00000
40 -14.4540 2.00000
41 -13.1308 2.00000
42 -12.9927 2.00000
43 -12.9241 2.00000
44 -12.8343 2.00000
45 -12.7847 2.00000
46 -12.6414 2.00000
47 -12.5236 2.00000
48 -12.4368 2.00000
49 -12.3673 2.00000
50 -12.2560 2.00000
51 -12.1775 2.00000
52 -12.1358 2.00000
53 -12.0841 2.00000
54 -11.9721 2.00000
55 -11.9470 2.00000
56 -11.8802 2.00000
57 -11.8423 2.00000
58 -11.7761 2.00000
59 -11.7160 2.00000
60 -11.6426 2.00000
61 -11.5734 2.00000
62 -11.5016 2.00000
63 -11.4597 2.00000
64 -11.3886 2.00000
65 -11.3328 2.00000
66 -11.3058 2.00000
67 -11.2473 2.00000
68 -11.1966 2.00000
69 -11.1508 2.00000
70 -11.1103 2.00000
71 -11.0040 2.00000
72 -10.8766 2.00000
73 -10.7868 2.00000
74 -10.7312 2.00000
75 -10.6501 2.00000
76 -10.6076 2.00000
77 -10.5530 2.00000
78 -10.5267 2.00000
79 -10.4212 2.00000
80 -10.3229 2.00000
81 -10.3092 2.00000
82 -10.2210 2.00000
83 -10.1744 2.00000
84 -10.1453 2.00000
85 -10.1206 2.00000
86 -10.0810 2.00000
87 -10.0684 2.00000
88 -10.0258 2.00000
89 -9.9621 2.00000
90 -9.9101 2.00000
91 -9.8711 2.00000
92 -9.8403 2.00000
93 -9.7917 2.00000
94 -9.7507 2.00000
95 -9.7410 2.00000
96 -9.6773 2.00000
97 -9.6220 2.00000
98 -9.5831 2.00000
99 -9.5699 2.00000
100 -9.5302 2.00000
101 -9.4876 2.00000
102 -9.4717 2.00000
103 -9.4394 2.00000
104 -9.4032 2.00000
105 -9.3496 2.00000
106 -9.2984 2.00000
107 -9.2705 2.00000
108 -9.2467 2.00000
109 -9.2169 2.00000
110 -9.1639 2.00000
111 -9.1487 2.00000
112 -9.0997 2.00000
113 -9.0537 2.00000
114 -9.0196 2.00000
115 -8.9632 2.00000
116 -8.9232 2.00000
117 -8.8854 2.00000
118 -8.8282 2.00000
119 -8.7818 2.00000
120 -8.7310 2.00000
121 -8.6884 2.00000
122 -8.6611 2.00000
123 -8.6235 2.00000
124 -8.5696 2.00000
125 -8.5593 2.00000
126 -8.4569 2.00000
127 -8.4400 2.00000
128 -8.3604 2.00000
129 -8.3502 2.00000
130 -8.3176 2.00000
131 -8.2851 2.00000
132 -8.2373 2.00000
133 -8.2159 2.00000
134 -8.1338 2.00000
135 -8.1245 2.00000
136 -8.0849 2.00000
137 -8.0491 2.00000
138 -7.9853 2.00000
139 -7.9484 2.00000
140 -7.9323 2.00000
141 -7.8855 2.00000
142 -7.8435 2.00000
143 -7.8107 2.00000
144 -7.7697 2.00000
145 -7.7462 2.00000
146 -7.7215 2.00000
147 -7.6574 2.00000
148 -7.6296 2.00000
149 -7.5630 2.00000
150 -7.5555 2.00000
151 -7.5094 2.00000
152 -7.4821 2.00000
153 -7.4636 2.00000
154 -7.4327 2.00000
155 -7.3882 2.00000
156 -7.3615 2.00000
157 -7.3334 2.00000
158 -7.3258 2.00000
159 -7.2985 2.00000
160 -7.2800 2.00000
161 -7.2669 2.00000
162 -7.2377 2.00000
163 -7.1893 2.00000
164 -7.1363 2.00000
165 -7.1194 2.00000
166 -7.0653 2.00000
167 -7.0517 2.00000
168 -7.0258 2.00000
169 -6.9803 2.00000
170 -6.9516 2.00000
171 -6.9278 2.00000
172 -6.8726 2.00000
173 -6.8624 2.00000
174 -6.8571 2.00000
175 -6.8483 2.00000
176 -6.8464 2.00000
177 -6.8249 2.00000
178 -6.7532 2.00000
179 -6.7312 2.00000
180 -6.6704 2.00000
181 -6.6553 2.00000
182 -6.6356 2.00000
183 -6.6041 2.00000
184 -6.5774 2.00000
185 -6.5566 2.00000
186 -6.5241 2.00000
187 -6.4898 2.00000
188 -6.4802 2.00000
189 -6.4373 2.00000
190 -6.3672 2.00000
191 -6.3208 2.00000
192 -6.3014 2.00000
193 -6.2636 2.00000
194 -6.2059 2.00000
195 -6.1471 2.00000
196 -6.1214 2.00000
197 -6.0743 2.00000
198 -6.0485 2.00000
199 -6.0330 2.00000
200 -6.0092 2.00000
201 -5.9342 2.00000
202 -5.9014 2.00000
203 -5.8940 2.00000
204 -5.8737 2.00000
205 -5.8410 2.00000
206 -5.8150 2.00000
207 -5.7703 2.00000
208 -5.7481 2.00000
209 -5.7158 2.00000
210 -5.6714 2.00000
211 -5.6554 2.00000
212 -5.5901 2.00000
213 -5.5760 2.00000
214 -5.5044 2.00000
215 -5.4229 2.00000
216 -5.3869 2.00000
217 -5.3628 2.00000
218 -5.3136 2.00000
219 -5.2901 2.00000
220 -5.2375 2.00000
221 -5.1798 2.00000
222 -5.1225 2.00000
223 -5.0784 2.00000
224 -5.0180 2.00000
225 -5.0007 2.00000
226 -4.9923 2.00000
227 -4.9604 2.00000
228 -4.8372 2.00000
229 -4.7937 2.00000
230 -4.7500 2.00000
231 -4.7234 2.00000
232 -4.6641 2.00000
233 -4.6268 2.00000
234 -4.5809 2.00000
235 -4.5550 2.00000
236 -4.5319 2.00000
237 -4.4668 2.00000
238 -4.4392 2.00000
239 -4.3956 2.00000
240 -4.3633 2.00000
241 -4.3104 2.00000
242 -4.2513 2.00000
243 -4.2375 2.00000
244 -4.1081 2.00000
245 -4.0725 2.00000
246 -4.0337 2.00000
247 -3.9775 2.00000
248 -3.9379 2.00000
249 -3.8954 2.00000
250 -3.8632 2.00000
251 -3.8387 2.00000
252 -3.7551 2.00000
253 -3.7140 2.00000
254 -3.6972 2.00000
255 -3.6045 2.00000
256 -3.5577 2.00000
257 -3.4734 2.00000
258 -3.4637 2.00000
259 -3.3886 2.00000
260 -3.3850 2.00000
261 -3.3359 2.00000
262 -3.3197 2.00000
263 -3.1928 2.00000
264 -3.1185 2.00000
265 -3.0952 2.00000
266 -2.9989 2.00000
267 -2.9675 2.00000
268 -2.9468 2.00000
269 -2.8470 2.00000
270 -2.7952 2.00000
271 -2.7518 2.00001
272 -2.6890 2.00006
273 -2.6619 2.00014
274 -2.6301 2.00033
275 -2.5962 2.00079
276 -2.5725 2.00141
277 -2.5358 2.00322
278 -2.5011 2.00655
279 -2.4769 2.01027
280 -2.4332 2.02106
281 -2.3641 2.04926
282 -2.3391 2.06038
283 -2.2923 2.07082
284 -2.2573 2.05628
285 -2.2376 2.03350
286 -2.2096 1.97682
287 -2.1847 1.89728
288 -2.0895 1.32008
289 -2.0785 1.23133
290 -2.0377 0.88883
291 -1.9645 0.33916
292 -1.8825 -0.00012
293 -1.8423 -0.05809
294 -1.8046 -0.07090
295 -1.7488 -0.05435
296 -1.6912 -0.02897
297 -1.5909 -0.00540
298 -1.5383 -0.00174
299 -1.4584 -0.00023
300 -1.4145 -0.00007
301 -1.3793 -0.00002
302 -1.2461 -0.00000
303 -1.2072 -0.00000
304 -1.1658 -0.00000
305 -1.0626 -0.00000
306 -1.0451 -0.00000
307 -1.0007 -0.00000
308 -0.8910 -0.00000
309 -0.8250 -0.00000
310 -0.7895 -0.00000
311 -0.6708 -0.00000
312 -0.6403 -0.00000
313 -0.5689 -0.00000
314 -0.5235 -0.00000
315 -0.4150 -0.00000
316 -0.3575 -0.00000
317 -0.3259 -0.00000
318 -0.2430 -0.00000
319 -0.2124 -0.00000
320 -0.1667 -0.00000
321 -0.1232 -0.00000
322 -0.0690 -0.00000
323 -0.0203 -0.00000
324 0.0397 -0.00000
325 0.1012 -0.00000
326 0.1565 -0.00000
327 0.1780 -0.00000
328 0.2031 -0.00000
329 0.2209 -0.00000
330 0.2392 -0.00000
331 0.3088 -0.00000
332 0.3417 -0.00000
333 0.4089 -0.00000
334 0.4227 -0.00000
335 0.4421 -0.00000
336 0.4797 -0.00000
337 0.5131 -0.00000
338 0.5675 -0.00000
339 0.6108 -0.00000
340 0.6611 -0.00000
341 0.6912 -0.00000
342 0.7123 -0.00000
343 0.7412 -0.00000
344 0.7676 -0.00000
345 0.7917 -0.00000
346 0.8367 -0.00000
347 0.8592 -0.00000
348 0.8864 -0.00000
349 0.9520 -0.00000
350 0.9642 -0.00000
351 0.9964 -0.00000
352 1.0232 -0.00000
353 1.0686 -0.00000
354 1.0844 -0.00000
355 1.1060 -0.00000
356 1.1484 -0.00000
357 1.1973 -0.00000
358 1.2602 -0.00000
359 1.2912 -0.00000
360 1.2957 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.493 27.202 0.003 0.021 0.002 0.006 0.040 0.004
27.202 37.967 0.004 0.029 0.003 0.008 0.055 0.006
0.003 0.004 4.331 0.000 -0.002 8.078 0.001 -0.004
0.021 0.029 0.000 4.330 0.000 0.001 8.076 0.000
0.002 0.003 -0.002 0.000 4.326 -0.004 0.000 8.071
0.006 0.008 8.078 0.001 -0.004 15.079 0.001 -0.007
0.040 0.055 0.001 8.076 0.000 0.001 15.076 0.001
0.004 0.006 -0.004 0.000 8.071 -0.007 0.001 15.065
total augmentation occupancy for first ion, spin component: 1
7.195 -3.369 -1.113 1.938 0.020 0.424 -0.747 -0.007
-3.369 1.894 0.756 -1.503 0.004 -0.255 0.515 0.003
-1.113 0.756 3.023 -0.453 -0.499 -0.860 0.144 0.264
1.938 -1.503 -0.453 3.999 -0.287 0.136 -1.174 0.127
0.020 0.004 -0.499 -0.287 3.399 0.266 0.130 -0.863
0.424 -0.255 -0.860 0.136 0.266 0.269 -0.047 -0.106
-0.747 0.515 0.144 -1.174 0.130 -0.047 0.367 -0.048
-0.007 0.003 0.264 0.127 -0.863 -0.106 -0.048 0.247
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 182611.81783181328.23529************ -98.10102 -21.84614 33.11134
Hartree186939.83687185958.12915************ -123.91354 -15.59688 90.06932
E(xc) -2231.82745 -2227.88587 -2228.48325 -1.57922 0.01103 0.18120
Local ************************367135.36382 164.73706 40.37764 -135.47306
n-local 2008.25906 1885.69136 1933.49480 40.93271 -2.24887 -4.71219
augment -164.40877 -151.91563 -168.57747 -4.86694 0.43377 1.02096
Kinetic 7488.13502 7389.50420 7450.33977 30.71481 3.81762 24.07409
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7714676 -28.4059980 10.4605365 7.9238508 4.9481575 8.2716549
in kB -1.3822907 -5.7986465 2.1353572 1.6175319 1.0100900 1.6885308
external PRESSURE = -1.6818600 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.568E+01 -.567E+02 0.180E+03 0.547E+01 0.554E+02 -.186E+03 -.661E+00 0.726E+00 0.556E+01 0.265E-04 -.912E-04 -.953E-05
-.263E+02 0.112E+02 0.158E+03 0.256E+02 -.111E+02 -.166E+03 0.259E+00 0.880E-01 0.702E+01 -.228E-04 -.504E-04 0.328E-04
0.217E+01 -.490E+01 0.410E+03 -.210E+01 0.491E+01 -.411E+03 -.398E-01 -.543E-01 0.166E+01 -.237E-04 -.295E-04 -.218E-04
0.289E+01 -.317E+01 0.412E+03 -.294E+01 0.339E+01 -.413E+03 0.113E+00 -.625E-01 0.132E+01 0.189E-04 -.709E-04 0.704E-05
0.323E+00 0.283E+01 0.294E+03 0.370E+00 -.257E+01 -.293E+03 -.349E+00 -.698E+00 -.303E+00 0.363E-05 -.825E-04 0.500E-04
0.971E+01 -.156E+02 0.163E+03 -.108E+02 0.180E+02 -.170E+03 0.146E+01 -.400E+01 0.690E+01 0.385E-04 -.789E-04 0.810E-04
0.144E+01 -.309E+01 0.518E+03 -.154E+01 0.310E+01 -.521E+03 0.106E+00 -.218E-01 0.254E+01 -.365E-05 -.604E-04 -.242E-04
0.195E+02 -.598E+02 0.186E+03 -.192E+02 0.595E+02 -.194E+03 0.166E+00 -.289E+00 0.639E+01 0.934E-04 0.198E-05 0.237E-03
-.646E+01 -.213E+01 0.426E+03 0.646E+01 0.192E+01 -.427E+03 0.151E+00 0.323E+00 0.157E+01 0.171E-04 0.142E-03 0.506E-04
0.369E+01 -.371E+01 0.416E+03 -.355E+01 0.358E+01 -.418E+03 -.995E-01 0.170E+00 0.121E+01 -.656E-05 0.107E-03 0.158E-04
-.244E+01 -.103E+02 0.292E+03 0.121E+01 0.960E+01 -.292E+03 0.113E+01 0.399E+00 -.422E-01 0.977E-06 0.223E-04 0.143E-04
0.210E+01 -.546E+01 0.185E+03 -.158E+01 0.410E+01 -.190E+03 -.119E+01 0.164E+01 0.355E+01 -.490E-04 0.129E-03 0.649E-04
-.149E+01 -.241E+01 0.524E+03 0.175E+01 0.211E+01 -.526E+03 -.190E+00 0.187E+00 0.241E+01 -.126E-04 0.151E-03 -.229E-04
-.227E+02 0.265E+02 0.234E+03 0.235E+02 -.268E+02 -.241E+03 -.197E+01 0.255E+00 0.682E+01 0.117E-03 0.166E-03 0.969E-04
-.444E+01 0.626E+01 0.426E+03 0.437E+01 -.626E+01 -.427E+03 -.105E+00 -.187E+00 0.780E+00 0.188E-04 0.290E-04 0.141E-03
-.582E+01 0.406E+01 0.414E+03 0.607E+01 -.423E+01 -.415E+03 -.339E+00 0.693E-01 0.115E+01 0.398E-05 0.834E-04 0.136E-03
-.194E+02 0.724E+01 0.303E+03 0.187E+02 -.754E+01 -.303E+03 0.710E+00 0.394E+00 -.308E+00 0.139E-04 0.137E-03 0.128E-03
-.551E+02 0.103E+02 0.195E+03 0.538E+02 -.109E+02 -.200E+03 0.101E+01 0.346E+00 0.384E+01 0.193E-03 -.165E-03 -.423E-04
-.357E+01 0.372E+01 0.525E+03 0.355E+01 -.403E+01 -.527E+03 -.233E-01 0.283E+00 0.234E+01 0.932E-05 0.631E-04 -.144E-04
-.955E+01 0.513E+02 0.163E+03 0.105E+02 -.519E+02 -.173E+03 -.132E+01 0.215E+01 0.115E+02 -.905E-04 -.126E-04 -.762E-04
0.176E+00 0.261E+01 0.413E+03 -.174E+00 -.253E+01 -.414E+03 -.257E+00 -.356E+00 0.143E+01 -.121E-05 -.148E-03 0.105E-03
-.365E+01 0.754E+01 0.409E+03 0.367E+01 -.709E+01 -.410E+03 0.123E+00 -.328E+00 0.108E+01 0.813E-05 -.123E-03 0.131E-03
-.770E+01 0.209E+02 0.306E+03 0.785E+01 -.207E+02 -.304E+03 0.188E+00 -.517E+00 -.216E+01 0.177E-04 -.767E-04 0.916E-04
-.109E+01 0.378E+01 0.519E+03 0.112E+01 -.319E+01 -.521E+03 0.471E-02 -.635E+00 0.275E+01 0.795E-05 -.154E-03 -.219E-05
-.509E+01 -.602E+01 0.411E+03 0.520E+01 0.556E+01 -.412E+03 0.247E-01 0.485E+00 0.150E+01 -.679E-05 -.121E-03 0.442E-04
-.817E+01 -.986E+01 0.281E+03 0.752E+01 0.965E+01 -.282E+03 0.360E+00 0.870E+00 0.150E+01 0.157E-04 -.111E-03 0.851E-04
0.437E+01 0.238E-01 0.404E+03 -.421E+01 -.251E+00 -.405E+03 -.239E+00 0.210E+00 0.891E+00 -.122E-04 -.133E-03 0.801E-04
-.121E+02 -.302E+02 0.172E+03 0.130E+02 0.285E+02 -.178E+03 -.203E+01 0.226E+01 0.479E+01 -.395E-04 -.147E-04 0.245E-04
-.834E+00 -.210E+01 0.515E+03 0.113E+01 0.161E+01 -.517E+03 -.269E+00 0.434E+00 0.235E+01 -.248E-05 -.149E-03 0.479E-05
0.346E+02 -.237E+02 0.163E+03 -.323E+02 0.234E+02 -.172E+03 -.166E+01 0.869E+00 0.963E+01 0.673E-04 -.532E-04 0.889E-04
-.493E+00 -.328E+01 0.519E+03 0.592E+00 0.322E+01 -.522E+03 -.126E+00 0.677E-01 0.288E+01 0.355E-05 -.115E-03 -.188E-05
0.207E+01 -.986E+01 0.427E+03 -.206E+01 0.961E+01 -.429E+03 -.940E-02 0.147E+00 0.147E+01 0.120E-04 0.832E-04 0.516E-05
0.869E+01 -.191E+02 0.295E+03 -.860E+01 0.190E+02 -.296E+03 -.271E+00 0.324E+00 0.110E+01 0.223E-04 -.265E-04 0.436E-05
-.572E+01 -.106E+02 0.415E+03 0.570E+01 0.104E+02 -.415E+03 -.260E-01 0.145E+00 0.829E+00 -.477E-05 0.339E-04 -.229E-04
-.137E+02 -.935E+01 0.298E+03 0.127E+02 0.893E+01 -.297E+03 0.109E+01 0.378E+00 -.855E+00 -.826E-05 -.390E-04 0.181E-04
-.468E+01 -.196E+02 0.202E+03 0.491E+01 0.189E+02 -.207E+03 -.458E+00 0.277E+00 0.478E+01 -.149E-04 0.700E-04 0.861E-04
-.129E+01 -.671E+01 0.525E+03 0.140E+01 0.622E+01 -.528E+03 -.884E-01 0.493E+00 0.265E+01 0.849E-06 0.592E-04 -.233E-04
0.467E+01 0.298E+02 0.207E+03 -.697E+01 -.286E+02 -.213E+03 0.222E+01 0.872E-01 0.635E+01 -.476E-05 0.215E-03 0.167E-03
0.320E+01 -.380E+01 0.525E+03 -.325E+01 0.370E+01 -.528E+03 0.134E-01 0.147E+00 0.267E+01 0.478E-05 0.101E-03 -.276E-04
0.507E+01 0.409E+01 0.415E+03 -.519E+01 -.405E+01 -.416E+03 -.868E-01 -.217E+00 0.139E+01 0.110E-04 0.127E-03 0.107E-03
0.154E+02 0.644E+01 0.302E+03 -.135E+02 -.555E+01 -.301E+03 -.194E+01 -.671E+00 -.837E+00 -.141E-04 0.116E-03 0.817E-04
0.315E+01 0.247E+01 0.429E+03 -.317E+01 -.197E+01 -.430E+03 0.175E+00 -.378E+00 0.898E+00 0.100E-05 0.145E-03 0.629E-04
-.738E+00 0.107E+01 0.325E+03 0.290E+00 -.135E+01 -.324E+03 0.820E+00 -.489E+00 -.155E+01 -.596E-05 0.123E-03 0.704E-04
0.301E+02 -.236E+02 0.194E+03 -.313E+02 0.261E+02 -.199E+03 0.133E+01 -.511E+01 0.144E+01 -.571E-05 -.270E-05 0.655E-04
0.342E+01 0.184E+01 0.526E+03 -.336E+01 -.190E+01 -.529E+03 -.250E-01 0.287E-01 0.247E+01 0.239E-05 0.159E-03 -.320E-04
0.743E+01 -.143E+02 0.202E+03 -.751E+01 0.155E+02 -.206E+03 -.195E+00 -.182E+01 0.252E+01 -.348E-04 -.711E-04 0.121E-03
0.410E-01 0.248E+01 0.521E+03 -.127E+00 -.251E+01 -.523E+03 0.360E-01 0.126E+00 0.262E+01 0.345E-06 0.123E-03 -.777E-05
0.613E+00 0.685E+01 0.411E+03 -.616E+00 -.714E+01 -.412E+03 0.452E-02 0.361E+00 0.164E+01 -.109E-04 -.870E-04 0.161E-03
0.235E+01 0.168E+01 0.291E+03 -.138E+01 -.118E+01 -.291E+03 -.115E+01 0.220E+00 0.275E-01 0.461E-05 -.269E-04 0.180E-03
0.824E+01 0.733E+01 0.418E+03 -.826E+01 -.725E+01 -.419E+03 0.195E-01 -.817E-01 0.126E+01 -.215E-04 -.351E-04 0.163E-03
0.113E+02 0.939E+00 0.293E+03 -.116E+02 -.127E+01 -.293E+03 0.208E+00 0.240E+00 -.326E+00 -.827E-06 0.460E-04 0.154E-03
-.745E+01 -.104E+02 0.166E+03 0.627E+01 0.110E+02 -.172E+03 0.111E+01 -.102E+01 0.533E+01 -.153E-04 -.784E-04 0.181E-04
0.184E+01 0.407E+01 0.519E+03 -.187E+01 -.422E+01 -.522E+03 0.767E-01 0.397E-01 0.266E+01 -.591E-05 -.665E-04 -.746E-06
0.167E+02 0.358E+02 0.157E+03 -.154E+02 -.352E+02 -.163E+03 -.135E+00 -.923E+00 0.528E+01 -.396E-05 -.109E-03 0.261E-04
-.159E+01 0.436E+01 0.517E+03 0.165E+01 -.442E+01 -.520E+03 -.145E+00 0.143E+00 0.289E+01 0.652E-06 -.109E-03 0.180E-04
0.175E+01 0.128E+02 0.283E+03 -.230E+01 -.130E+02 -.283E+03 0.442E+00 -.495E-01 -.464E+00 -.768E-05 -.975E-04 0.130E-03
0.216E+01 0.140E+01 0.518E+03 -.228E+01 -.118E+01 -.520E+03 0.104E+00 -.182E+00 0.227E+01 -.230E-05 -.155E-03 -.269E-05
0.165E+02 -.636E+01 0.289E+03 -.147E+02 0.741E+01 -.289E+03 -.189E+01 -.412E+00 -.479E+00 -.906E-05 -.603E-04 0.193E-04
-.113E+01 -.550E+01 0.518E+03 0.998E+00 0.542E+01 -.521E+03 0.560E-01 0.133E+00 0.258E+01 -.735E-05 -.136E-04 -.275E-04
-.751E+01 -.250E+02 0.308E+03 0.694E+01 0.247E+02 -.308E+03 -.648E-01 0.122E+01 -.357E+00 -.314E-05 0.482E-04 0.953E-05
-.190E+01 -.638E+00 0.529E+03 0.193E+01 0.748E+00 -.532E+03 -.100E+00 -.782E-01 0.282E+01 0.170E-05 0.164E-03 -.300E-04
0.472E+01 0.826E+01 0.319E+03 -.341E+01 -.804E+01 -.319E+03 -.111E+01 -.200E+00 -.316E+00 -.268E-04 0.933E-04 0.103E-03
0.156E+01 0.531E+01 0.527E+03 -.154E+01 -.472E+01 -.529E+03 -.267E-01 -.517E+00 0.220E+01 0.112E-05 0.842E-05 -.938E-05
0.134E+02 0.124E+02 0.294E+03 -.116E+02 -.117E+02 -.294E+03 -.165E+01 -.788E+00 0.465E-01 -.141E-04 -.912E-04 0.136E-03
-.269E+02 0.390E+02 -.370E+03 0.292E+02 -.590E+02 0.381E+03 -.203E+01 0.203E+02 -.113E+02 0.616E-04 0.419E-04 -.348E-04
0.540E+02 -.215E+02 -.642E+03 -.757E+02 0.310E+02 0.644E+03 0.221E+02 -.893E+01 -.860E+00 -.792E-04 0.400E-04 0.426E-03
-.454E+02 0.477E+02 -.322E+03 0.570E+02 -.561E+02 0.332E+03 -.118E+02 0.842E+01 -.100E+02 -.219E-04 -.132E-03 0.569E-04
0.370E+02 0.652E+02 -.970E+02 -.420E+02 -.733E+02 0.930E+02 0.568E+01 0.776E+01 0.424E+01 0.117E-03 -.106E-03 -.894E-04
0.115E+02 0.424E+01 -.415E+03 -.110E+02 -.210E+01 0.430E+03 -.897E+00 -.170E+01 -.145E+02 -.936E-04 -.214E-04 -.563E-04
-.458E+02 0.831E+02 -.605E+03 0.508E+02 -.996E+02 0.608E+03 -.490E+01 0.170E+02 -.251E+01 -.218E-04 -.307E-07 0.373E-03
0.215E+02 0.109E+02 -.338E+03 -.319E+02 -.125E+02 0.352E+03 0.104E+02 0.150E+01 -.135E+02 -.899E-04 0.369E-04 0.954E-04
-.448E+02 -.560E+02 -.247E+03 0.604E+02 0.745E+02 0.253E+03 -.160E+02 -.187E+02 -.493E+01 -.102E-03 0.150E-05 0.816E-04
-.225E+02 0.571E+02 -.645E+02 0.236E+02 -.791E+02 0.572E+02 -.908E+00 0.229E+02 0.745E+01 0.206E-03 -.327E-03 -.864E-04
-.327E+01 -.878E+02 -.323E+03 0.433E+00 0.968E+02 0.327E+03 0.273E+01 -.888E+01 -.429E+01 0.194E-03 0.871E-04 -.143E-03
-.355E+02 -.617E+02 -.528E+03 0.514E+02 0.722E+02 0.521E+03 -.150E+02 -.108E+02 0.776E+01 0.311E-03 0.151E-03 0.334E-03
0.107E+02 0.187E+02 -.170E+03 -.124E+02 -.265E+02 0.171E+03 0.152E+01 0.770E+01 0.275E+00 0.583E-04 0.335E-04 -.388E-04
0.157E+02 -.390E+02 -.154E+03 -.209E+02 0.479E+02 0.153E+03 0.518E+01 -.916E+01 0.133E+01 0.407E-05 0.953E-04 -.121E-03
-.299E+02 -.516E+02 -.293E+03 0.348E+02 0.556E+02 0.296E+03 -.476E+01 -.389E+01 -.284E+01 -.121E-03 0.559E-04 -.163E-03
-.473E+02 -.918E+02 -.558E+03 0.606E+02 0.104E+03 0.560E+03 -.133E+02 -.118E+02 -.770E+00 0.162E-04 0.172E-03 0.205E-03
-.282E+02 0.514E+02 -.815E+02 0.306E+02 -.722E+02 0.794E+02 -.190E+01 0.211E+02 0.245E+01 0.198E-05 0.112E-03 -.398E-04
0.313E+02 0.252E+01 -.579E+03 -.472E+02 0.514E+01 0.581E+03 0.164E+02 -.733E+01 -.165E+01 0.551E-04 -.183E-03 0.391E-03
-.318E+02 -.663E+02 -.234E+03 0.443E+02 0.723E+02 0.224E+03 -.125E+02 -.570E+01 0.100E+02 0.146E-03 0.286E-04 -.804E-04
-.495E+02 0.588E+02 -.321E+03 0.589E+02 -.703E+02 0.315E+03 -.970E+01 0.120E+02 0.622E+01 -.812E-04 0.105E-03 0.214E-03
0.373E+02 -.162E+01 -.103E+03 -.546E+02 0.138E+02 0.987E+02 0.175E+02 -.119E+02 0.480E+01 0.507E-03 -.114E-03 0.141E-03
-.475E+02 0.580E+02 -.238E+03 0.556E+02 -.701E+02 0.240E+03 -.805E+01 0.124E+02 -.215E+01 0.914E-04 -.147E-04 0.220E-03
0.752E+02 0.546E+02 -.116E+03 -.789E+02 -.612E+02 0.112E+03 0.339E+01 0.661E+01 0.410E+01 0.640E-04 0.246E-03 -.550E-04
-.212E+02 -.192E+02 -.129E+03 0.212E+02 0.399E+01 0.131E+03 -.375E+00 0.151E+02 -.147E+01 0.716E-04 0.171E-03 -.136E-03
-.152E+03 -.695E+01 -.239E+03 0.175E+03 0.133E+02 0.240E+03 -.224E+02 -.707E+01 -.444E+00 0.187E-03 0.432E-04 -.209E-03
0.109E+01 0.602E+02 -.586E+03 -.151E+01 -.773E+02 0.587E+03 0.515E+00 0.174E+02 -.649E+00 -.675E-04 0.107E-03 0.493E-03
0.809E+02 0.112E+02 -.391E+03 -.934E+02 -.633E+01 0.414E+03 0.124E+02 -.484E+01 -.225E+02 0.127E-03 -.205E-03 -.145E-04
0.572E+02 0.952E+02 -.231E+03 -.582E+02 -.113E+03 0.232E+03 0.649E+00 0.181E+02 -.488E+00 0.100E-03 0.209E-03 0.283E-03
0.656E+02 -.728E+02 -.252E+02 -.770E+02 0.838E+02 0.237E+02 0.113E+02 -.109E+02 0.132E+01 -.859E-04 0.214E-03 -.204E-03
-.247E+02 -.248E+02 -.281E+03 0.339E+02 0.361E+02 0.273E+03 -.905E+01 -.115E+02 0.851E+01 -.289E-04 0.311E-03 -.816E-04
0.158E+02 0.835E+01 -.438E+03 -.144E+02 -.213E+02 0.451E+03 -.735E+00 0.132E+02 -.128E+02 -.161E-04 -.903E-04 0.107E-03
0.467E+02 -.143E+02 -.443E+03 -.643E+02 0.229E+02 0.432E+03 0.175E+02 -.904E+01 0.118E+02 -.342E-05 0.123E-03 0.190E-03
0.109E+02 -.527E+02 -.432E+03 0.151E+01 0.581E+02 0.428E+03 -.125E+02 -.542E+01 0.395E+01 0.138E-03 0.110E-04 0.910E-04
0.844E+01 -.114E+02 -.797E+02 -.132E+02 0.234E+02 0.737E+02 0.491E+01 -.125E+02 0.606E+01 -.115E-03 0.174E-03 -.135E-04
0.597E+02 0.356E+02 -.348E+03 -.741E+02 -.294E+02 0.343E+03 0.149E+02 -.635E+01 0.512E+01 0.407E-04 -.246E-03 0.743E-04
0.700E+01 -.575E+02 -.360E+03 -.275E+01 0.678E+02 0.368E+03 -.416E+01 -.101E+02 -.747E+01 0.317E-04 -.168E-03 -.623E-04
-.851E+01 0.199E+02 0.743E+02 0.138E+02 -.181E+02 -.837E+02 -.528E+01 -.209E+01 0.984E+01 -.285E-03 0.171E-03 -.831E-04
-.412E+02 0.163E+03 -.650E+03 0.385E+02 -.191E+03 0.641E+03 0.316E+01 0.282E+02 0.101E+02 0.174E-04 0.515E-03 0.242E-03
0.181E+02 0.303E+00 -.291E+03 -.183E+02 0.138E+01 0.292E+03 0.666E+00 -.221E+01 -.630E+00 -.136E-04 0.445E-04 0.455E-04
-.357E+02 -.109E+02 -.359E+03 0.335E+02 0.706E+01 0.358E+03 0.196E+01 0.367E+01 0.170E+01 -.340E-04 -.191E-04 0.284E-04
0.220E+02 -.177E+02 -.367E+03 -.170E+02 0.143E+02 0.362E+03 -.526E+01 0.331E+01 0.470E+01 0.104E-03 0.911E-04 -.154E-03
-.153E+02 0.289E+02 -.339E+03 0.160E+02 -.258E+02 0.339E+03 -.462E+00 -.368E+01 0.104E+00 -.228E-04 0.604E-04 0.740E-05
0.230E+02 -.310E+02 -.369E+03 -.175E+02 0.302E+02 0.365E+03 -.557E+01 0.962E+00 0.357E+01 0.126E-04 0.295E-04 -.341E-04
0.609E+01 -.885E+01 -.389E+03 -.793E+01 0.990E+01 0.389E+03 0.164E+01 -.117E+01 -.243E+00 -.441E-04 -.602E-05 -.271E-04
-.990E+00 0.215E+02 -.262E+03 0.300E+01 -.176E+02 0.262E+03 -.144E+01 -.424E+01 0.337E+00 0.386E-04 -.530E-04 0.260E-04
-.164E+02 -.146E+02 -.393E+03 0.157E+02 0.125E+02 0.390E+03 -.130E-01 0.204E+01 0.298E+01 0.220E-04 -.334E-04 0.496E-04
0.540E+01 0.112E+02 -.357E+03 -.546E+01 -.107E+02 0.358E+03 -.163E+00 -.558E+00 -.960E+00 0.102E-03 -.593E-04 0.124E-03
0.150E+02 0.434E+02 -.316E+03 -.725E+01 -.464E+02 0.312E+03 -.729E+01 0.287E+01 0.424E+01 0.191E-03 0.725E-04 0.285E-04
-.425E+02 -.833E+02 -.285E+03 0.428E+02 0.783E+02 0.285E+03 -.543E+00 0.528E+01 -.501E+00 0.889E-04 0.123E-03 -.167E-03
-.415E+02 0.101E+02 -.291E+03 0.389E+02 -.771E+01 0.291E+03 0.260E+01 -.243E+01 -.371E-01 0.747E-05 0.104E-03 -.133E-03
-.306E+02 0.203E+02 -.287E+03 0.259E+02 -.247E+02 0.285E+03 0.466E+01 0.448E+01 0.241E+01 -.642E-04 -.231E-04 0.199E-05
0.431E+02 0.830E+01 -.203E+03 -.415E+02 -.749E+01 0.209E+03 -.162E+01 -.668E+00 -.664E+01 -.823E-04 0.119E-03 -.453E-04
0.306E+02 -.365E+02 -.405E+03 -.306E+02 0.386E+02 0.405E+03 0.602E+00 -.232E+01 0.359E-01 -.544E-04 0.869E-04 -.202E-04
0.116E+02 0.554E+01 -.272E+03 -.136E+02 -.355E+01 0.271E+03 0.205E+01 -.194E+01 0.708E+00 -.567E-04 0.311E-04 -.510E-04
0.618E+00 -.827E+01 -.367E+03 0.133E+01 0.113E+02 0.360E+03 -.230E+01 -.315E+01 0.669E+01 0.270E-04 -.651E-04 0.854E-04
-.304E+02 -.267E+00 -.404E+03 0.296E+02 -.313E+01 0.402E+03 0.720E+00 0.349E+01 0.105E+01 0.114E-04 -.652E-04 0.103E-03
0.112E+02 0.253E+02 -.286E+03 -.127E+02 -.224E+02 0.286E+03 0.181E+01 -.258E+01 -.840E+00 -.397E-04 -.885E-04 0.421E-04
0.188E+01 0.462E+01 -.430E+03 -.333E+01 -.964E-01 0.426E+03 0.134E+01 -.455E+01 0.478E+01 -.640E-04 -.282E-04 0.724E-04
-.317E+02 -.803E+01 -.373E+03 0.315E+02 0.482E+01 0.371E+03 -.611E+00 0.330E+01 0.182E+01 -.497E-04 -.104E-03 0.460E-04
0.408E+02 0.106E+02 -.382E+03 -.363E+02 -.128E+02 0.382E+03 -.444E+01 0.232E+01 0.414E+00 -.302E-05 -.459E-04 0.260E-04
-.821E+01 0.295E+02 -.351E+03 0.869E+01 -.253E+02 0.349E+03 -.651E+00 -.430E+01 0.277E+01 0.258E-04 0.139E-03 0.137E-04
0.140E+02 -.221E+02 -.315E+03 -.161E+02 0.241E+02 0.316E+03 0.176E+01 -.172E+01 -.972E+00 -.227E-04 -.128E-03 -.455E-04
-.486E+01 -.244E+00 -.264E+03 0.487E+01 0.231E+00 0.264E+03 -.984E-02 0.121E-01 -.129E+00 0.338E-03 0.186E-03 0.298E-03
0.132E+03 -.179E+02 -.570E+03 -.133E+03 0.175E+02 0.570E+03 0.119E+01 0.339E-01 0.281E+00 0.747E-04 0.324E-03 -.153E-03
0.101E+02 -.667E+02 -.556E+03 -.119E+02 0.689E+02 0.561E+03 0.137E+01 -.241E+01 -.518E+01 0.404E-04 0.349E-03 0.265E-03
-.891E+02 0.202E+02 -.616E+03 0.878E+02 -.203E+02 0.618E+03 -.174E+01 0.104E+01 0.215E+01 -.646E-04 0.384E-03 -.462E-03
0.436E+02 -.299E+02 -.672E+02 -.482E+02 0.329E+02 0.673E+02 0.460E+01 -.300E+01 -.130E+00 0.217E-04 0.922E-04 0.778E-04
0.984E+01 0.505E+02 -.774E+02 -.110E+02 -.556E+02 0.791E+02 0.111E+01 0.512E+01 -.169E+01 0.840E-04 0.181E-05 0.101E-03
-.215E+02 0.128E+01 -.307E+02 0.234E+02 -.142E+01 0.256E+02 -.197E+01 0.140E+00 0.511E+01 0.121E-03 0.653E-04 0.676E-04
0.459E+02 0.533E+02 -.143E+03 -.478E+02 -.575E+02 0.144E+03 0.239E+01 0.464E+01 -.396E+00 -.252E-04 0.113E-03 -.777E-04
0.493E+02 -.359E+02 -.108E+03 -.519E+02 0.384E+02 0.105E+03 0.291E+01 -.250E+01 0.366E+01 -.897E-05 0.403E-04 0.179E-04
0.230E+02 -.346E+02 -.182E+03 -.232E+02 0.374E+02 0.187E+03 0.589E-01 -.270E+01 -.496E+01 -.367E-04 0.996E-04 -.837E-04
-.139E+02 -.780E+02 -.121E+03 0.151E+02 0.836E+02 0.119E+03 -.102E+01 -.529E+01 0.122E+01 -.304E-04 -.477E-04 0.308E-04
0.269E+02 0.118E+02 -.119E+03 -.273E+02 -.121E+02 0.122E+03 -.953E-01 0.684E+00 -.242E+01 -.349E-04 0.260E-04 -.248E-04
-.370E+02 -.222E+02 -.885E+02 0.407E+02 0.244E+02 0.919E+02 -.374E+01 -.225E+01 -.335E+01 0.937E-04 0.403E-04 0.454E-04
-.226E+02 -.463E+02 -.164E+03 0.232E+02 0.488E+02 0.166E+03 -.799E+00 -.367E+01 -.274E+01 -.144E-04 -.883E-05 -.149E-03
0.112E+02 0.445E+02 -.168E+03 -.121E+02 -.462E+02 0.170E+03 0.188E+01 0.285E+01 -.281E+01 0.656E-04 0.192E-03 -.197E-03
-.695E+02 0.249E+02 -.126E+03 0.777E+02 -.282E+02 0.123E+03 -.586E+01 0.241E+01 0.231E+01 -.105E-03 0.122E-03 -.270E-04
-----------------------------------------------------------------------------------------------
0.231E+02 -.391E+02 -.156E+03 0.199E-12 0.174E-12 -.608E-11 -.232E+02 0.391E+02 0.156E+03 0.218E-02 0.365E-02 0.527E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.867182 -0.597920 -0.696144
-2.39143 18.28492 10.79530 -0.497374 0.122478 -0.651016
8.90215 15.88120 8.06106 0.036637 -0.050054 0.049070
0.13751 17.08306 8.06106 0.069763 0.161407 0.062317
-0.53805 18.88584 9.42818 0.344498 -0.439240 0.003790
-1.04031 14.67935 10.79530 0.395702 -1.650890 -0.795736
-1.71587 16.48213 6.69394 0.011506 -0.011622 -0.090645
7.72433 13.47749 10.79530 0.496112 -0.576007 -0.806164
6.54652 11.07378 8.06106 0.156988 0.108964 0.066629
10.25328 12.27563 8.06106 0.040133 0.035108 -0.077108
9.57771 14.07842 9.42818 -0.098732 -0.268727 0.225257
9.07546 9.87192 10.79530 -0.663299 0.278784 -1.825005
8.39990 11.67470 6.69394 0.070284 -0.115271 -0.066289
5.36870 8.67006 10.79530 -1.196912 -0.073339 -0.326942
4.19088 6.26635 8.06106 -0.174264 -0.191897 -0.106785
7.89764 7.46821 8.06106 -0.095264 -0.098721 0.006499
7.22208 9.27099 9.42818 0.028325 0.095662 0.233656
6.71982 5.06449 10.79530 -0.365705 -0.248054 -1.115915
6.04426 6.86728 6.69394 -0.036885 -0.022270 0.008716
3.01306 3.86264 10.79530 -0.331292 1.591879 1.042873
1.83524 1.45892 8.06106 -0.254635 -0.279174 0.066876
5.54200 2.66078 8.06106 0.140401 0.121006 0.015564
4.86644 4.46357 9.42818 0.340612 -0.329312 -0.426833
3.68862 2.05985 6.69394 0.031071 -0.046343 -0.066177
3.84427 18.28492 8.06106 0.129057 0.026912 0.022687
6.21756 0.85800 9.42818 -0.281672 0.655678 0.464585
10.59988 0.25707 8.06106 -0.079242 -0.017885 -0.178783
6.37321 17.08306 10.79530 -1.188071 0.588588 -1.166690
5.69765 18.88584 6.69394 0.031216 -0.055380 -0.032615
2.66645 15.88120 10.79530 0.683482 0.564404 0.509327
1.99089 17.68399 6.69394 -0.025928 0.007847 -0.178492
1.48863 13.47749 8.06106 0.005723 -0.104730 0.074059
0.81307 15.28027 9.42818 -0.181353 0.253102 0.344927
5.19539 14.67935 8.06106 -0.039474 -0.039515 -0.034946
4.51983 16.48213 9.42818 0.048011 -0.043277 -0.136660
4.01758 12.27563 10.79530 -0.231549 -0.484591 -0.413940
3.34201 14.07842 6.69394 0.021841 0.010694 -0.128257
0.31082 11.07378 10.79530 -0.074331 1.277546 0.295776
-0.36475 12.87656 6.69394 -0.029322 0.051020 -0.126275
-0.86700 8.67006 8.06106 -0.198880 -0.169948 0.052541
-1.54256 10.47285 9.42818 -0.041736 0.218936 0.033159
2.83976 9.87192 8.06106 0.162142 0.126161 0.025396
2.16420 11.67470 9.42818 0.372832 -0.773298 -0.464317
1.66194 7.46821 10.79530 0.210042 -2.594724 -3.111261
0.98638 9.27099 6.69394 0.034985 -0.036936 -0.031006
10.42658 6.26635 10.79530 -0.272487 -0.570136 -1.463003
9.75102 8.06914 6.69394 -0.049446 0.101156 -0.110382
9.24876 3.86264 8.06106 0.001640 0.072452 0.058568
8.57320 5.66542 9.42818 -0.179242 0.718975 0.277914
0.48412 5.06449 8.06106 0.004483 0.000365 0.019984
-0.19144 6.86728 9.42818 -0.075232 -0.095102 0.287045
11.77770 2.66078 10.79530 -0.072775 -0.407394 -0.901057
11.10214 4.46357 6.69394 0.042986 -0.106354 -0.114546
8.07094 1.45892 10.79530 1.205887 -0.318704 -1.247228
7.39538 3.26171 6.69394 -0.082625 0.076762 -0.189367
9.92432 2.05985 9.42818 -0.111076 -0.249421 0.161029
-0.01814 0.85800 6.69394 -0.024281 0.027890 -0.095082
8.22659 17.68399 9.42818 -0.011343 0.635345 -0.048684
7.04877 15.28027 6.69394 -0.078883 0.047283 -0.077213
5.87095 12.87656 9.42818 -0.637465 0.998944 -0.030729
4.69314 10.47285 6.69394 -0.069362 0.031676 -0.149089
3.51532 8.06914 9.42818 0.199296 0.015481 -0.290169
2.33750 5.66542 6.69394 -0.005487 0.072975 -0.039452
1.15968 3.26171 9.42818 0.142937 -0.091965 0.117863
6.59580 16.48296 12.35711 0.330594 0.313391 0.258506
7.72269 19.01559 13.30846 0.351139 0.565850 0.669596
8.71442 2.05708 12.24051 -0.167246 -0.042716 -0.013800
10.14055 4.83566 11.69659 0.636523 -0.332624 0.289836
11.39437 2.44587 12.43283 -0.402689 0.438686 0.306683
8.10520 6.90779 13.34648 0.143221 0.502894 0.459928
9.24764 9.44562 12.38167 -0.103913 -0.082625 0.226274
10.72591 7.21830 12.13206 -0.488095 -0.159389 0.612771
7.64246 11.90725 11.65976 0.166279 0.864142 0.094596
8.42903 14.18236 12.23573 -0.101835 0.091965 0.289330
10.10139 11.97601 12.94259 0.906198 -0.291064 0.711950
9.42909 17.07658 11.82144 -0.169169 -0.160020 0.879241
3.16791 13.35544 11.81301 -0.073255 -0.241218 0.419790
3.77102 15.80316 12.12780 0.108134 0.098355 0.219573
5.63895 13.62303 12.98719 -0.014220 0.199361 0.329112
2.01846 18.11175 11.59571 0.488058 0.247212 0.358759
6.24286 1.34588 13.03086 0.456986 0.324212 0.360960
4.90270 18.29268 12.06820 0.022533 0.361353 0.202004
4.21034 3.77046 12.26604 -0.286254 0.515586 0.020974
5.81029 6.14698 11.77049 0.302887 0.267841 0.150313
6.91699 3.93416 12.05463 0.034609 0.314754 -0.002527
4.02566 8.92321 11.99813 -0.314738 -0.011689 -0.323628
4.86399 11.24347 11.84985 -0.350670 -0.099065 -0.081467
6.30306 8.74268 12.24276 0.845787 -0.732464 0.695012
0.02244 5.17057 13.12401 0.094059 0.245443 0.412277
1.48160 7.61986 12.43424 -0.135569 0.046912 0.099428
-0.42131 10.19601 12.06978 -0.314488 -0.063601 0.496860
0.16707 12.71943 11.44121 -0.060550 0.127963 -0.182331
1.84427 10.79054 12.24746 0.113302 -0.234098 0.280239
-1.36215 14.89893 12.48792 0.696155 0.296058 -0.068907
-0.48286 17.54876 12.62422 -0.072702 -0.414249 0.677774
1.34648 15.08806 12.49636 -0.081563 0.032254 0.248135
0.51288 0.59077 11.60510 0.204099 -0.555146 0.142729
1.93827 3.02380 12.32528 0.427078 -0.154783 -0.270264
3.55281 0.71889 12.28498 0.098426 0.209442 0.106786
2.30593 5.61170 11.17959 -0.019455 -0.254456 0.383006
4.63587 8.60096 14.54579 0.391406 0.424246 0.257286
9.79582 3.44960 12.76464 0.452680 -0.521103 0.439520
9.52689 7.90194 13.36528 -0.221476 -0.188543 0.209701
8.57288 12.59686 13.14378 -0.310952 -0.153329 0.274143
8.01459 17.36659 13.15318 0.287814 -0.580284 0.225935
4.08142 14.32133 13.15002 -0.019850 0.108126 -0.286307
4.93364 16.86136 13.24409 -0.195292 -0.117915 -0.299550
3.35787 18.91982 12.66369 0.577951 -0.404439 -0.011193
7.37241 2.66031 13.34439 -0.723230 -0.086506 0.157656
5.54081 4.71138 13.11297 -0.217042 0.001545 0.035705
6.41874 7.15595 13.17306 0.483197 -0.108239 0.033083
5.13332 9.70122 13.24664 -0.153628 0.328127 0.109748
6.14917 11.98471 12.85170 -0.049667 -0.034919 0.462118
1.55131 5.80339 12.81231 0.003333 0.046205 0.462312
2.42805 9.16977 12.68434 -0.078203 0.134960 0.071547
0.54685 11.14356 13.56817 0.574269 -0.223478 0.155044
1.46554 13.31091 12.56942 0.086054 0.047444 -0.487205
0.01592 15.97349 13.15006 -0.358947 -0.170552 -0.195998
0.91194 18.39757 13.31825 -0.081226 0.095687 -0.082576
1.90538 1.28234 12.70761 0.288726 0.333210 -0.390532
2.96705 3.87841 13.58610 -0.114433 -0.028888 0.152325
12.06777 0.92524 13.27344 -0.816731 0.098023 -0.159353
10.89969 5.69726 13.39459 0.030833 0.136917 0.331085
10.65516 10.35369 13.18038 -0.172341 -0.050985 0.480768
9.47984 15.50360 12.88174 -0.327918 0.285537 0.093573
6.60319 9.21627 22.52978 0.003174 -0.000004 -0.004691
2.79121 9.46226 16.16055 0.500569 -0.423197 -0.292584
4.29875 9.41640 15.73135 -0.388590 -0.269073 0.004304
5.24366 9.04053 16.84271 -3.067790 0.992748 3.753954
5.68507 9.81631 22.55342 0.002825 -0.001025 -0.000004
6.38119 8.19541 22.86417 0.001297 0.001504 -0.001807
6.99739 9.18868 21.50605 -0.000240 -0.000393 0.002957
2.29364 8.46407 16.25383 0.475275 0.454441 0.091652
2.18985 10.01517 15.40736 0.275123 0.031941 0.857241
2.79268 9.98188 17.11846 -0.149669 0.104273 0.412300
4.51028 10.46095 15.44431 0.195830 0.351795 0.004851
2.41163 8.89837 14.18049 -0.426121 0.322048 0.061639
7.34951 9.66454 23.19708 -0.001104 -0.000552 -0.002514
5.43939 9.96726 17.51581 -0.154375 -1.255992 -0.900832
4.73915 8.26608 17.58040 1.000493 1.083535 -1.378000
6.13684 8.67879 16.48411 2.292533 -0.934642 -0.822928
-----------------------------------------------------------------------------------
total drift: -0.109434 0.017032 0.109900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -778.9151223952 eV
energy without entropy= -778.9240598063 energy(sigma->0) = -778.91810153
d Force = 0.1258560E+00[-0.824E-02, 0.260E+00] d Energy = 0.1259814E+00-0.125E-03
d Force = 0.2468560E+03[ 0.249E+03, 0.245E+03] d Ewald = 0.2468629E+03-0.695E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.2558686E-03 (-0.2995909E+02)
number of electron 577.9999922 magnetization
augmentation part 8.6091643 magnetization
free energy = -0.778914862256E+03 energy without entropy= -0.778919140312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.8111248E+00 (-0.8980917E+00)
number of electron 577.9999923 magnetization
augmentation part 8.6517610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
0.6892
free energy = -0.779725987102E+03 energy without entropy= -0.779731512700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.5076728E-01 (-0.1574689E-01)
number of electron 577.9999923 magnetization
augmentation part 8.6253409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
1.0624 1.0624
free energy = -0.779675219826E+03 energy without entropy= -0.779690315624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) :-0.6400307E-02 (-0.3111009E-01)
number of electron 577.9999923 magnetization
augmentation part 8.6155975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
1.2452 1.2452 0.3421
free energy = -0.779681620133E+03 energy without entropy= -0.779668865058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.2972977E-01 (-0.2563817E-01)
number of electron 577.9999922 magnetization
augmentation part 8.5885797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
1.5783 1.0002 0.6495 0.2587
free energy = -0.779651890359E+03 energy without entropy= -0.779673857582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.6157911E-02 (-0.3891475E-02)
number of electron 577.9999923 magnetization
augmentation part 8.5843842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
1.8394 0.8875 0.8409 0.8409 0.2558
free energy = -0.779645732448E+03 energy without entropy= -0.779654379221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.3864790E-03 (-0.1301563E-02)
number of electron 577.9999923 magnetization
augmentation part 8.5942925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
2.0923 0.9777 0.9777 0.8726 0.4604 0.2554
free energy = -0.779645345969E+03 energy without entropy= -0.779654839448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.5182303E-03 (-0.8589099E-03)
number of electron 577.9999923 magnetization
augmentation part 8.5928990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
2.1992 1.0583 1.0583 0.7946 0.7946 0.2544 0.4053
free energy = -0.779644827739E+03 energy without entropy= -0.779652238315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.7932908E-04 (-0.1578200E-03)
number of electron 577.9999923 magnetization
augmentation part 8.5996554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.2530 1.0763 1.0763 0.9136 0.9136 0.5847 0.2547 0.4000
free energy = -0.779644907068E+03 energy without entropy= -0.779653017260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.3385133E-04 (-0.5050112E-04)
number of electron 577.9999923 magnetization
augmentation part 8.5983489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9504
2.2957 1.1494 1.1494 1.0350 1.0350 0.6028 0.6028 0.2547 0.4286
free energy = -0.779644873216E+03 energy without entropy= -0.779653298852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 11) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.5780408E-04 (-0.4271749E-04)
number of electron 577.9999923 magnetization
augmentation part 8.5964596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9571
2.4310 1.5188 1.1399 0.9185 0.9185 0.7478 0.7478 0.2547 0.4142 0.4796
free energy = -0.779644931020E+03 energy without entropy= -0.779653647496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 12) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.2720525E-04 (-0.8527978E-05)
number of electron 577.9999923 magnetization
augmentation part 8.5968713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
2.5531 1.7714 0.8949 0.8949 1.0117 0.7894 0.7894 0.7892 0.2547 0.4231
0.4469
free energy = -0.779644958226E+03 energy without entropy= -0.779653534572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 13) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) :-0.2306330E-04 (-0.4711673E-05)
number of electron 577.9999923 magnetization
augmentation part 8.5973444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
2.5900 1.8510 0.9702 0.9702 0.9812 0.9812 0.8046 0.6391 0.6391 0.2547
0.4348 0.4077
free energy = -0.779644981289E+03 energy without entropy= -0.779653498102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 14) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2048154E-04 (-0.3373302E-05)
number of electron 577.9999923 magnetization
augmentation part 8.5971344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
2.6080 1.9251 0.9630 0.9630 0.9403 0.9403 0.8734 0.7259 0.7259 0.2547
0.4929 0.4109 0.4109
free energy = -0.779645001770E+03 energy without entropy= -0.779653436967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 15) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1605495E-04 (-0.6129788E-06)
number of electron 577.9999923 magnetization
augmentation part 8.5973630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
2.6302 2.1429 1.2658 1.2658 0.9312 0.9312 0.8899 0.8899 0.6753 0.6753
0.2547 0.5574 0.4292 0.4093
free energy = -0.779645017825E+03 energy without entropy= -0.779653425644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 16) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.3507562E-04 (-0.3833595E-06)
number of electron 577.9999923 magnetization
augmentation part 8.5973217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
2.6342 2.6342 1.5861 1.2263 0.9528 0.9528 0.8720 0.8720 0.8238 0.7239
0.7239 0.2547 0.4985 0.4143 0.4262
free energy = -0.779645052901E+03 energy without entropy= -0.779653463981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 17) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.2660722E-04 (-0.3948606E-06)
number of electron 577.9999923 magnetization
augmentation part 8.5972017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.8604 2.6207 1.6543 0.9632 0.9632 1.1817 1.0340 1.0340 0.8263 0.8263
0.6973 0.6973 0.2547 0.5066 0.4129 0.4314
free energy = -0.779645079508E+03 energy without entropy= -0.779653512429E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 18) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1641190E-04 (-0.1689624E-06)
number of electron 577.9999923 magnetization
augmentation part 8.5971210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
3.0955 2.5477 1.6379 1.2308 1.2308 0.9711 0.9711 1.0918 0.9788 0.9788
0.8214 0.7112 0.7112 0.2547 0.5032 0.4134 0.4301
free energy = -0.779645095920E+03 energy without entropy= -0.779653537168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 19) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1172686E-04 (-0.1070127E-06)
number of electron 577.9999923 magnetization
augmentation part 8.5971164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
3.1907 2.5793 1.6791 1.2840 1.2840 0.9723 0.9723 1.1335 1.0081 1.0081
0.7065 0.7065 0.7602 0.7602 0.2547 0.5018 0.4134 0.4301
free energy = -0.779645107647E+03 energy without entropy= -0.779653549797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.4754787E-05 (-0.3380929E-07)
number of electron 577.9999923 magnetization
augmentation part 8.5971164 magnetization
free energy = -0.779645112402E+03 energy without entropy= -0.779653554356E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6603 2 -92.6674 3 -91.0980 4 -90.9753 5 -91.2077
6 -93.0508 7 -91.1938 8 -92.7358 9 -91.0870 10 -91.0103
11 -91.3191 12 -92.7404 13 -91.2120 14 -92.9246 15 -90.9521
16 -90.9853 17 -91.3128 18 -92.4325 19 -91.2122 20 -92.8971
21 -91.0064 22 -90.9009 23 -90.9935 24 -91.1758 25 -91.0796
26 -91.5279 27 -90.9789 28 -92.7704 29 -91.2322 30 -93.0893
31 -91.1184 32 -91.0467 33 -91.5417 34 -90.8826 35 -91.2318
36 -92.4224 37 -91.1735 38 -92.4675 39 -91.1687 40 -91.0155
41 -91.2215 42 -90.8701 43 -91.0739 44 -92.6934 45 -91.2369
46 -92.4327 47 -91.1983 48 -91.0560 49 -91.2332 50 -91.0070
51 -91.1900 52 -92.9773 53 -91.1827 54 -92.7553 55 -91.1463
56 -91.2958 57 -91.1945 58 -91.2794 59 -91.2337 60 -91.2589
61 -91.1736 62 -91.2711 63 -91.2239 64 -91.3465 65 -79.6084
66 -77.8307 67 -79.4770 68 -79.1005 69 -79.5298 70 -77.4546
71 -79.6903 72 -78.9730 73 -79.1132 74 -79.4664 75 -77.6008
76 -79.0770 77 -79.4104 78 -78.9745 79 -77.5506 80 -79.2927
81 -77.7163 82 -78.2825 83 -78.6424 84 -79.0752 85 -79.0345
86 -78.6576 87 -78.8126 88 -79.2287 89 -77.4471 90 -79.7322
91 -78.6753 92 -78.4790 93 -78.2903 94 -80.1040 95 -77.9572
96 -78.5019 97 -79.5118 98 -78.5779 99 -79.3101 100 -78.6649
101 -78.2527 102 -83.3933 103 -82.6997 104 -82.9193 105 -82.9375
106 -82.9768 107 -82.9519 108 -82.8781 109 -82.8145 110 -82.8436
111 -83.0462 112 -82.9010 113 -82.3136 114 -82.8124 115 -82.3782
116 -82.9369 117 -83.0190 118 -83.3551 119 -82.8129 120 -83.1197
121 -82.9892 122 -82.9799 123 -82.6027 124 -82.5911 125 -83.2254
126 -55.5279 127 -56.3225 128 -57.9170 129 -56.2873 130 -39.0550
131 -39.0428 132 -39.0742 133 -39.4611 134 -39.6121 135 -39.6576
136 -40.2259 137 -37.8261 138 -39.0380 139 -39.7101 140 -39.0553
141 -39.7534
E-fermi : -2.0599 XC(G=0): -3.2089 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0458 2.00000
2 -24.0142 2.00000
3 -23.8563 2.00000
4 -23.7394 2.00000
5 -23.7218 2.00000
6 -23.6710 2.00000
7 -23.6371 2.00000
8 -23.5744 2.00000
9 -23.5189 2.00000
10 -23.4784 2.00000
11 -23.3561 2.00000
12 -23.3107 2.00000
13 -23.0407 2.00000
14 -22.9967 2.00000
15 -22.8159 2.00000
16 -22.7599 2.00000
17 -22.7056 2.00000
18 -22.6184 2.00000
19 -22.5682 2.00000
20 -22.4784 2.00000
21 -22.4095 2.00000
22 -22.3602 2.00000
23 -22.3228 2.00000
24 -22.0511 2.00000
25 -21.9353 2.00000
26 -21.8344 2.00000
27 -21.7177 2.00000
28 -21.6294 2.00000
29 -21.4984 2.00000
30 -21.4443 2.00000
31 -21.3232 2.00000
32 -21.2391 2.00000
33 -21.0314 2.00000
34 -21.0254 2.00000
35 -20.9437 2.00000
36 -20.9232 2.00000
37 -20.8152 2.00000
38 -16.9515 2.00000
39 -14.8660 2.00000
40 -14.4417 2.00000
41 -13.2216 2.00000
42 -13.0218 2.00000
43 -12.9933 2.00000
44 -12.6427 2.00000
45 -12.5803 2.00000
46 -12.5461 2.00000
47 -12.5077 2.00000
48 -12.4710 2.00000
49 -12.4340 2.00000
50 -12.3632 2.00000
51 -12.3531 2.00000
52 -12.2142 2.00000
53 -12.1738 2.00000
54 -12.1280 2.00000
55 -11.9175 2.00000
56 -11.9053 2.00000
57 -11.8606 2.00000
58 -11.7797 2.00000
59 -11.7226 2.00000
60 -11.6569 2.00000
61 -11.5536 2.00000
62 -11.5107 2.00000
63 -11.4622 2.00000
64 -11.3651 2.00000
65 -11.2917 2.00000
66 -11.2657 2.00000
67 -11.2139 2.00000
68 -11.1386 2.00000
69 -11.0604 2.00000
70 -11.0194 2.00000
71 -11.0087 2.00000
72 -10.9766 2.00000
73 -10.9480 2.00000
74 -10.8503 2.00000
75 -10.7501 2.00000
76 -10.6775 2.00000
77 -10.5600 2.00000
78 -10.5167 2.00000
79 -10.3930 2.00000
80 -10.3428 2.00000
81 -10.2803 2.00000
82 -10.2594 2.00000
83 -10.1891 2.00000
84 -10.1386 2.00000
85 -10.1198 2.00000
86 -10.0837 2.00000
87 -10.0397 2.00000
88 -9.9988 2.00000
89 -9.9478 2.00000
90 -9.9154 2.00000
91 -9.8634 2.00000
92 -9.8360 2.00000
93 -9.7912 2.00000
94 -9.7179 2.00000
95 -9.6864 2.00000
96 -9.6348 2.00000
97 -9.6297 2.00000
98 -9.5965 2.00000
99 -9.5652 2.00000
100 -9.5541 2.00000
101 -9.5123 2.00000
102 -9.4859 2.00000
103 -9.4496 2.00000
104 -9.4350 2.00000
105 -9.3331 2.00000
106 -9.3121 2.00000
107 -9.2883 2.00000
108 -9.2218 2.00000
109 -9.2013 2.00000
110 -9.1653 2.00000
111 -9.1197 2.00000
112 -9.0729 2.00000
113 -9.0484 2.00000
114 -9.0269 2.00000
115 -8.9844 2.00000
116 -8.9108 2.00000
117 -8.8489 2.00000
118 -8.8189 2.00000
119 -8.7751 2.00000
120 -8.7477 2.00000
121 -8.6997 2.00000
122 -8.6694 2.00000
123 -8.6271 2.00000
124 -8.6014 2.00000
125 -8.5398 2.00000
126 -8.5279 2.00000
127 -8.4380 2.00000
128 -8.4048 2.00000
129 -8.3951 2.00000
130 -8.3615 2.00000
131 -8.3538 2.00000
132 -8.2811 2.00000
133 -8.2448 2.00000
134 -8.1918 2.00000
135 -8.1798 2.00000
136 -8.1365 2.00000
137 -8.0767 2.00000
138 -8.0446 2.00000
139 -7.9980 2.00000
140 -7.9650 2.00000
141 -7.9539 2.00000
142 -7.9267 2.00000
143 -7.8793 2.00000
144 -7.8430 2.00000
145 -7.8338 2.00000
146 -7.7800 2.00000
147 -7.7702 2.00000
148 -7.7236 2.00000
149 -7.5966 2.00000
150 -7.5686 2.00000
151 -7.5387 2.00000
152 -7.5168 2.00000
153 -7.4779 2.00000
154 -7.4201 2.00000
155 -7.4152 2.00000
156 -7.3858 2.00000
157 -7.3643 2.00000
158 -7.3271 2.00000
159 -7.3196 2.00000
160 -7.2743 2.00000
161 -7.2560 2.00000
162 -7.2053 2.00000
163 -7.1719 2.00000
164 -7.1013 2.00000
165 -7.0899 2.00000
166 -7.0505 2.00000
167 -7.0438 2.00000
168 -7.0122 2.00000
169 -6.9800 2.00000
170 -6.9494 2.00000
171 -6.9371 2.00000
172 -6.8847 2.00000
173 -6.8727 2.00000
174 -6.8616 2.00000
175 -6.8460 2.00000
176 -6.8379 2.00000
177 -6.8191 2.00000
178 -6.7567 2.00000
179 -6.7274 2.00000
180 -6.6796 2.00000
181 -6.6026 2.00000
182 -6.5839 2.00000
183 -6.5607 2.00000
184 -6.5077 2.00000
185 -6.4972 2.00000
186 -6.4941 2.00000
187 -6.4800 2.00000
188 -6.4087 2.00000
189 -6.3643 2.00000
190 -6.3122 2.00000
191 -6.3077 2.00000
192 -6.2778 2.00000
193 -6.2410 2.00000
194 -6.2048 2.00000
195 -6.1311 2.00000
196 -6.1051 2.00000
197 -6.0512 2.00000
198 -6.0044 2.00000
199 -5.9935 2.00000
200 -5.9478 2.00000
201 -5.9256 2.00000
202 -5.9029 2.00000
203 -5.8765 2.00000
204 -5.8640 2.00000
205 -5.8383 2.00000
206 -5.8360 2.00000
207 -5.8102 2.00000
208 -5.7821 2.00000
209 -5.7529 2.00000
210 -5.7247 2.00000
211 -5.6671 2.00000
212 -5.6475 2.00000
213 -5.6211 2.00000
214 -5.5963 2.00000
215 -5.5632 2.00000
216 -5.4757 2.00000
217 -5.4732 2.00000
218 -5.3852 2.00000
219 -5.3566 2.00000
220 -5.3371 2.00000
221 -5.3149 2.00000
222 -5.2588 2.00000
223 -5.1715 2.00000
224 -5.1659 2.00000
225 -5.0691 2.00000
226 -5.0085 2.00000
227 -4.9252 2.00000
228 -4.7713 2.00000
229 -4.7060 2.00000
230 -4.6916 2.00000
231 -4.6490 2.00000
232 -4.5995 2.00000
233 -4.5270 2.00000
234 -4.4776 2.00000
235 -4.4202 2.00000
236 -4.4081 2.00000
237 -4.3838 2.00000
238 -4.3502 2.00000
239 -4.3372 2.00000
240 -4.3307 2.00000
241 -4.3129 2.00000
242 -4.2433 2.00000
243 -4.1958 2.00000
244 -4.1566 2.00000
245 -4.1193 2.00000
246 -4.0782 2.00000
247 -4.0585 2.00000
248 -4.0388 2.00000
249 -4.0227 2.00000
250 -3.9576 2.00000
251 -3.9001 2.00000
252 -3.8727 2.00000
253 -3.8242 2.00000
254 -3.7306 2.00000
255 -3.6902 2.00000
256 -3.6654 2.00000
257 -3.6384 2.00000
258 -3.5921 2.00000
259 -3.5014 2.00000
260 -3.4930 2.00000
261 -3.3771 2.00000
262 -3.2772 2.00000
263 -3.1688 2.00000
264 -3.0801 2.00000
265 -3.0363 2.00000
266 -3.0109 2.00000
267 -2.9641 2.00000
268 -2.8498 2.00000
269 -2.8342 2.00000
270 -2.8191 2.00000
271 -2.7631 2.00001
272 -2.6767 2.00012
273 -2.6606 2.00018
274 -2.6217 2.00052
275 -2.5917 2.00111
276 -2.5716 2.00178
277 -2.5128 2.00621
278 -2.4878 2.00994
279 -2.4574 2.01665
280 -2.4332 2.02402
281 -2.3910 2.04108
282 -2.3625 2.05417
283 -2.3515 2.05898
284 -2.3284 2.06730
285 -2.3209 2.06915
286 -2.2984 2.07058
287 -2.1145 1.44295
288 -2.0752 1.12866
289 -2.0480 0.89910
290 -1.9941 0.47499
291 -1.9887 0.43737
292 -1.9119 0.05387
293 -1.8990 0.01760
294 -1.8623 -0.04772
295 -1.7836 -0.06483
296 -1.6667 -0.01781
297 -1.5291 -0.00113
298 -1.4835 -0.00036
299 -1.4673 -0.00023
300 -1.3576 -0.00001
301 -1.2640 -0.00000
302 -1.2269 -0.00000
303 -1.1819 -0.00000
304 -1.1482 -0.00000
305 -1.1066 -0.00000
306 -1.0174 -0.00000
307 -0.9483 -0.00000
308 -0.9076 -0.00000
309 -0.8497 -0.00000
310 -0.7845 -0.00000
311 -0.7351 -0.00000
312 -0.6611 -0.00000
313 -0.5811 -0.00000
314 -0.5298 -0.00000
315 -0.4808 -0.00000
316 -0.4021 -0.00000
317 -0.3624 -0.00000
318 -0.3228 -0.00000
319 -0.2772 -0.00000
320 -0.2400 -0.00000
321 -0.1648 -0.00000
322 -0.1250 -0.00000
323 -0.0834 -0.00000
324 -0.0584 -0.00000
325 0.0842 -0.00000
326 0.1023 -0.00000
327 0.1280 -0.00000
328 0.1735 -0.00000
329 0.2079 -0.00000
330 0.2571 -0.00000
331 0.2873 -0.00000
332 0.3349 -0.00000
333 0.3782 -0.00000
334 0.4040 -0.00000
335 0.4553 -0.00000
336 0.4710 -0.00000
337 0.5088 -0.00000
338 0.5527 -0.00000
339 0.6166 -0.00000
340 0.6603 -0.00000
341 0.6972 -0.00000
342 0.7453 -0.00000
343 0.7698 -0.00000
344 0.7840 -0.00000
345 0.8291 -0.00000
346 0.8445 -0.00000
347 0.8709 -0.00000
348 0.8922 -0.00000
349 0.9581 -0.00000
350 0.9827 -0.00000
351 1.0127 -0.00000
352 1.0300 -0.00000
353 1.0763 -0.00000
354 1.1029 -0.00000
355 1.1356 -0.00000
356 1.1706 -0.00000
357 1.2438 -0.00000
358 1.2616 -0.00000
359 1.3219 -0.00000
360 1.3772 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0435 2.00000
2 -24.0133 2.00000
3 -23.8607 2.00000
4 -23.7334 2.00000
5 -23.7136 2.00000
6 -23.6829 2.00000
7 -23.6509 2.00000
8 -23.5752 2.00000
9 -23.5186 2.00000
10 -23.4670 2.00000
11 -23.3553 2.00000
12 -23.3046 2.00000
13 -23.0422 2.00000
14 -22.9951 2.00000
15 -22.8234 2.00000
16 -22.7577 2.00000
17 -22.7059 2.00000
18 -22.6250 2.00000
19 -22.5587 2.00000
20 -22.4811 2.00000
21 -22.4086 2.00000
22 -22.3603 2.00000
23 -22.3222 2.00000
24 -22.0522 2.00000
25 -21.9356 2.00000
26 -21.8345 2.00000
27 -21.7178 2.00000
28 -21.6292 2.00000
29 -21.4986 2.00000
30 -21.4437 2.00000
31 -21.3227 2.00000
32 -21.2390 2.00000
33 -21.0307 2.00000
34 -21.0255 2.00000
35 -20.9443 2.00000
36 -20.9231 2.00000
37 -20.8153 2.00000
38 -16.9515 2.00000
39 -14.8660 2.00000
40 -14.4418 2.00000
41 -13.1443 2.00000
42 -13.0125 2.00000
43 -12.9068 2.00000
44 -12.8553 2.00000
45 -12.8014 2.00000
46 -12.6153 2.00000
47 -12.5805 2.00000
48 -12.4817 2.00000
49 -12.3255 2.00000
50 -12.2761 2.00000
51 -12.2118 2.00000
52 -12.1421 2.00000
53 -12.0657 2.00000
54 -12.0532 2.00000
55 -11.9492 2.00000
56 -11.8988 2.00000
57 -11.8385 2.00000
58 -11.7525 2.00000
59 -11.7074 2.00000
60 -11.6583 2.00000
61 -11.5885 2.00000
62 -11.5243 2.00000
63 -11.4504 2.00000
64 -11.3939 2.00000
65 -11.3216 2.00000
66 -11.2822 2.00000
67 -11.2446 2.00000
68 -11.1966 2.00000
69 -11.1727 2.00000
70 -11.1061 2.00000
71 -11.0512 2.00000
72 -10.9806 2.00000
73 -10.8177 2.00000
74 -10.7725 2.00000
75 -10.7076 2.00000
76 -10.6073 2.00000
77 -10.5668 2.00000
78 -10.4995 2.00000
79 -10.3721 2.00000
80 -10.3370 2.00000
81 -10.2839 2.00000
82 -10.2142 2.00000
83 -10.1950 2.00000
84 -10.1427 2.00000
85 -10.1308 2.00000
86 -10.0814 2.00000
87 -10.0610 2.00000
88 -10.0134 2.00000
89 -9.9768 2.00000
90 -9.9293 2.00000
91 -9.9086 2.00000
92 -9.8809 2.00000
93 -9.8081 2.00000
94 -9.7701 2.00000
95 -9.7300 2.00000
96 -9.6957 2.00000
97 -9.6492 2.00000
98 -9.6254 2.00000
99 -9.5930 2.00000
100 -9.5456 2.00000
101 -9.5173 2.00000
102 -9.4826 2.00000
103 -9.4500 2.00000
104 -9.3971 2.00000
105 -9.3497 2.00000
106 -9.2970 2.00000
107 -9.2760 2.00000
108 -9.2509 2.00000
109 -9.1969 2.00000
110 -9.1596 2.00000
111 -9.1384 2.00000
112 -9.1111 2.00000
113 -9.0561 2.00000
114 -9.0347 2.00000
115 -8.9773 2.00000
116 -8.9175 2.00000
117 -8.8480 2.00000
118 -8.8070 2.00000
119 -8.7829 2.00000
120 -8.7299 2.00000
121 -8.7166 2.00000
122 -8.6646 2.00000
123 -8.6430 2.00000
124 -8.5827 2.00000
125 -8.5542 2.00000
126 -8.4995 2.00000
127 -8.4670 2.00000
128 -8.4119 2.00000
129 -8.3618 2.00000
130 -8.3298 2.00000
131 -8.2866 2.00000
132 -8.2306 2.00000
133 -8.1889 2.00000
134 -8.1482 2.00000
135 -8.1229 2.00000
136 -8.0944 2.00000
137 -8.0468 2.00000
138 -8.0181 2.00000
139 -8.0051 2.00000
140 -7.9583 2.00000
141 -7.9115 2.00000
142 -7.8451 2.00000
143 -7.8233 2.00000
144 -7.7897 2.00000
145 -7.7555 2.00000
146 -7.7155 2.00000
147 -7.6982 2.00000
148 -7.6520 2.00000
149 -7.6234 2.00000
150 -7.5668 2.00000
151 -7.5245 2.00000
152 -7.5054 2.00000
153 -7.4765 2.00000
154 -7.4633 2.00000
155 -7.4165 2.00000
156 -7.4014 2.00000
157 -7.3422 2.00000
158 -7.3246 2.00000
159 -7.2973 2.00000
160 -7.2589 2.00000
161 -7.2546 2.00000
162 -7.2326 2.00000
163 -7.2106 2.00000
164 -7.1582 2.00000
165 -7.1273 2.00000
166 -7.0962 2.00000
167 -7.0764 2.00000
168 -7.0350 2.00000
169 -7.0187 2.00000
170 -6.9798 2.00000
171 -6.9567 2.00000
172 -6.9036 2.00000
173 -6.8710 2.00000
174 -6.8616 2.00000
175 -6.8459 2.00000
176 -6.8378 2.00000
177 -6.8268 2.00000
178 -6.7859 2.00000
179 -6.7200 2.00000
180 -6.6697 2.00000
181 -6.6503 2.00000
182 -6.6380 2.00000
183 -6.6074 2.00000
184 -6.5542 2.00000
185 -6.5202 2.00000
186 -6.5086 2.00000
187 -6.4662 2.00000
188 -6.4600 2.00000
189 -6.4388 2.00000
190 -6.3548 2.00000
191 -6.3239 2.00000
192 -6.3005 2.00000
193 -6.2768 2.00000
194 -6.2392 2.00000
195 -6.1505 2.00000
196 -6.1097 2.00000
197 -6.0926 2.00000
198 -6.0673 2.00000
199 -6.0507 2.00000
200 -6.0102 2.00000
201 -5.9676 2.00000
202 -5.9085 2.00000
203 -5.8839 2.00000
204 -5.8749 2.00000
205 -5.8588 2.00000
206 -5.8273 2.00000
207 -5.7867 2.00000
208 -5.7726 2.00000
209 -5.6980 2.00000
210 -5.6920 2.00000
211 -5.6426 2.00000
212 -5.5923 2.00000
213 -5.5848 2.00000
214 -5.4964 2.00000
215 -5.4515 2.00000
216 -5.4307 2.00000
217 -5.3944 2.00000
218 -5.3689 2.00000
219 -5.3539 2.00000
220 -5.2891 2.00000
221 -5.2599 2.00000
222 -5.1963 2.00000
223 -5.1131 2.00000
224 -5.0395 2.00000
225 -5.0079 2.00000
226 -5.0041 2.00000
227 -4.9716 2.00000
228 -4.9505 2.00000
229 -4.9014 2.00000
230 -4.7941 2.00000
231 -4.7507 2.00000
232 -4.7010 2.00000
233 -4.6604 2.00000
234 -4.6150 2.00000
235 -4.5874 2.00000
236 -4.5562 2.00000
237 -4.4882 2.00000
238 -4.4334 2.00000
239 -4.3945 2.00000
240 -4.3415 2.00000
241 -4.2691 2.00000
242 -4.2010 2.00000
243 -4.1282 2.00000
244 -4.1152 2.00000
245 -4.0411 2.00000
246 -3.9939 2.00000
247 -3.9300 2.00000
248 -3.9162 2.00000
249 -3.8747 2.00000
250 -3.8585 2.00000
251 -3.8177 2.00000
252 -3.7842 2.00000
253 -3.7324 2.00000
254 -3.7040 2.00000
255 -3.6324 2.00000
256 -3.6164 2.00000
257 -3.5324 2.00000
258 -3.4776 2.00000
259 -3.4370 2.00000
260 -3.3885 2.00000
261 -3.3687 2.00000
262 -3.3325 2.00000
263 -3.2338 2.00000
264 -3.1765 2.00000
265 -3.1126 2.00000
266 -3.0243 2.00000
267 -2.9379 2.00000
268 -2.9042 2.00000
269 -2.8562 2.00000
270 -2.7756 2.00001
271 -2.7589 2.00001
272 -2.7372 2.00002
273 -2.6954 2.00007
274 -2.6493 2.00025
275 -2.5949 2.00102
276 -2.5754 2.00163
277 -2.5302 2.00439
278 -2.4964 2.00850
279 -2.4845 2.01054
280 -2.4309 2.02483
281 -2.4090 2.03325
282 -2.3385 2.06406
283 -2.2766 2.06348
284 -2.2421 2.02648
285 -2.2245 1.99120
286 -2.1990 1.91634
287 -2.1590 1.73477
288 -2.1123 1.42680
289 -2.0803 1.17133
290 -2.0490 0.90734
291 -1.9952 0.48254
292 -1.9195 0.07887
293 -1.8709 -0.03697
294 -1.8087 -0.07062
295 -1.7520 -0.05173
296 -1.6728 -0.01958
297 -1.6318 -0.00989
298 -1.5619 -0.00242
299 -1.4924 -0.00045
300 -1.4064 -0.00004
301 -1.3655 -0.00001
302 -1.2954 -0.00000
303 -1.2796 -0.00000
304 -1.2006 -0.00000
305 -1.1534 -0.00000
306 -1.0500 -0.00000
307 -1.0043 -0.00000
308 -0.8797 -0.00000
309 -0.8098 -0.00000
310 -0.6889 -0.00000
311 -0.6662 -0.00000
312 -0.6032 -0.00000
313 -0.5484 -0.00000
314 -0.5117 -0.00000
315 -0.4556 -0.00000
316 -0.3779 -0.00000
317 -0.3167 -0.00000
318 -0.2800 -0.00000
319 -0.2089 -0.00000
320 -0.1710 -0.00000
321 -0.1444 -0.00000
322 -0.0703 -0.00000
323 -0.0173 -0.00000
324 0.0323 -0.00000
325 0.0683 -0.00000
326 0.1047 -0.00000
327 0.1446 -0.00000
328 0.1647 -0.00000
329 0.1984 -0.00000
330 0.2261 -0.00000
331 0.2720 -0.00000
332 0.3237 -0.00000
333 0.3653 -0.00000
334 0.3867 -0.00000
335 0.4443 -0.00000
336 0.5053 -0.00000
337 0.5122 -0.00000
338 0.5713 -0.00000
339 0.6559 -0.00000
340 0.6758 -0.00000
341 0.7113 -0.00000
342 0.7230 -0.00000
343 0.7457 -0.00000
344 0.7815 -0.00000
345 0.8194 -0.00000
346 0.8466 -0.00000
347 0.8829 -0.00000
348 0.9443 -0.00000
349 0.9959 -0.00000
350 1.0194 -0.00000
351 1.0401 -0.00000
352 1.0842 -0.00000
353 1.1138 -0.00000
354 1.1444 -0.00000
355 1.1804 -0.00000
356 1.2075 -0.00000
357 1.2457 -0.00000
358 1.2586 -0.00000
359 1.2744 -0.00000
360 1.3243 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0455 2.00000
2 -24.0144 2.00000
3 -23.8563 2.00000
4 -23.7407 2.00000
5 -23.7246 2.00000
6 -23.6596 2.00000
7 -23.6417 2.00000
8 -23.5743 2.00000
9 -23.5293 2.00000
10 -23.4686 2.00000
11 -23.3574 2.00000
12 -23.3126 2.00000
13 -23.0395 2.00000
14 -22.9967 2.00000
15 -22.8077 2.00000
16 -22.7702 2.00000
17 -22.7051 2.00000
18 -22.6203 2.00000
19 -22.5637 2.00000
20 -22.4789 2.00000
21 -22.4108 2.00000
22 -22.3600 2.00000
23 -22.3222 2.00000
24 -22.0512 2.00000
25 -21.9351 2.00000
26 -21.8346 2.00000
27 -21.7177 2.00000
28 -21.6294 2.00000
29 -21.4985 2.00000
30 -21.4443 2.00000
31 -21.3232 2.00000
32 -21.2391 2.00000
33 -21.0315 2.00000
34 -21.0253 2.00000
35 -20.9437 2.00000
36 -20.9232 2.00000
37 -20.8152 2.00000
38 -16.9515 2.00000
39 -14.8660 2.00000
40 -14.4417 2.00000
41 -13.2030 2.00000
42 -13.1080 2.00000
43 -12.8869 2.00000
44 -12.7079 2.00000
45 -12.5787 2.00000
46 -12.5477 2.00000
47 -12.5056 2.00000
48 -12.4589 2.00000
49 -12.4059 2.00000
50 -12.3759 2.00000
51 -12.3189 2.00000
52 -12.2740 2.00000
53 -12.2054 2.00000
54 -12.0956 2.00000
55 -11.9107 2.00000
56 -11.8577 2.00000
57 -11.8389 2.00000
58 -11.7787 2.00000
59 -11.7159 2.00000
60 -11.6493 2.00000
61 -11.5977 2.00000
62 -11.5294 2.00000
63 -11.4837 2.00000
64 -11.3748 2.00000
65 -11.3136 2.00000
66 -11.2595 2.00000
67 -11.2008 2.00000
68 -11.1768 2.00000
69 -11.1183 2.00000
70 -11.0620 2.00000
71 -10.9809 2.00000
72 -10.9401 2.00000
73 -10.8647 2.00000
74 -10.7929 2.00000
75 -10.7255 2.00000
76 -10.6401 2.00000
77 -10.5645 2.00000
78 -10.4894 2.00000
79 -10.4312 2.00000
80 -10.3655 2.00000
81 -10.3106 2.00000
82 -10.2566 2.00000
83 -10.1955 2.00000
84 -10.1570 2.00000
85 -10.1214 2.00000
86 -10.0824 2.00000
87 -10.0591 2.00000
88 -10.0145 2.00000
89 -9.9540 2.00000
90 -9.9246 2.00000
91 -9.8738 2.00000
92 -9.8331 2.00000
93 -9.7940 2.00000
94 -9.7566 2.00000
95 -9.6833 2.00000
96 -9.6601 2.00000
97 -9.6495 2.00000
98 -9.6013 2.00000
99 -9.5633 2.00000
100 -9.5315 2.00000
101 -9.4983 2.00000
102 -9.4543 2.00000
103 -9.4365 2.00000
104 -9.3768 2.00000
105 -9.3456 2.00000
106 -9.3215 2.00000
107 -9.2580 2.00000
108 -9.2184 2.00000
109 -9.1823 2.00000
110 -9.1662 2.00000
111 -9.1188 2.00000
112 -9.0741 2.00000
113 -9.0459 2.00000
114 -9.0279 2.00000
115 -9.0069 2.00000
116 -8.8958 2.00000
117 -8.8534 2.00000
118 -8.8149 2.00000
119 -8.7759 2.00000
120 -8.7259 2.00000
121 -8.6929 2.00000
122 -8.6618 2.00000
123 -8.6312 2.00000
124 -8.6147 2.00000
125 -8.5502 2.00000
126 -8.5348 2.00000
127 -8.4624 2.00000
128 -8.4244 2.00000
129 -8.3904 2.00000
130 -8.3654 2.00000
131 -8.3410 2.00000
132 -8.2896 2.00000
133 -8.2405 2.00000
134 -8.1947 2.00000
135 -8.1792 2.00000
136 -8.1458 2.00000
137 -8.1012 2.00000
138 -8.0339 2.00000
139 -8.0062 2.00000
140 -7.9747 2.00000
141 -7.9318 2.00000
142 -7.9042 2.00000
143 -7.8744 2.00000
144 -7.8416 2.00000
145 -7.8216 2.00000
146 -7.7838 2.00000
147 -7.7648 2.00000
148 -7.6964 2.00000
149 -7.6326 2.00000
150 -7.5657 2.00000
151 -7.5609 2.00000
152 -7.5245 2.00000
153 -7.4818 2.00000
154 -7.4423 2.00000
155 -7.4170 2.00000
156 -7.3679 2.00000
157 -7.3534 2.00000
158 -7.3075 2.00000
159 -7.2908 2.00000
160 -7.2593 2.00000
161 -7.2447 2.00000
162 -7.2102 2.00000
163 -7.1638 2.00000
164 -7.1198 2.00000
165 -7.0885 2.00000
166 -7.0734 2.00000
167 -7.0504 2.00000
168 -7.0212 2.00000
169 -6.9846 2.00000
170 -6.9585 2.00000
171 -6.9117 2.00000
172 -6.8649 2.00000
173 -6.8616 2.00000
174 -6.8483 2.00000
175 -6.8459 2.00000
176 -6.8379 2.00000
177 -6.8051 2.00000
178 -6.7552 2.00000
179 -6.7246 2.00000
180 -6.6953 2.00000
181 -6.6148 2.00000
182 -6.5960 2.00000
183 -6.5812 2.00000
184 -6.5447 2.00000
185 -6.5167 2.00000
186 -6.4943 2.00000
187 -6.4846 2.00000
188 -6.4191 2.00000
189 -6.3978 2.00000
190 -6.3234 2.00000
191 -6.2926 2.00000
192 -6.2463 2.00000
193 -6.2349 2.00000
194 -6.2001 2.00000
195 -6.1243 2.00000
196 -6.0840 2.00000
197 -6.0520 2.00000
198 -6.0178 2.00000
199 -6.0014 2.00000
200 -5.9935 2.00000
201 -5.9439 2.00000
202 -5.9163 2.00000
203 -5.8907 2.00000
204 -5.8621 2.00000
205 -5.8503 2.00000
206 -5.8376 2.00000
207 -5.8176 2.00000
208 -5.7705 2.00000
209 -5.7299 2.00000
210 -5.7133 2.00000
211 -5.6672 2.00000
212 -5.6478 2.00000
213 -5.6185 2.00000
214 -5.5802 2.00000
215 -5.5461 2.00000
216 -5.5199 2.00000
217 -5.4648 2.00000
218 -5.4271 2.00000
219 -5.3550 2.00000
220 -5.3456 2.00000
221 -5.3130 2.00000
222 -5.2248 2.00000
223 -5.1188 2.00000
224 -5.0202 2.00000
225 -5.0130 2.00000
226 -4.9682 2.00000
227 -4.8233 2.00000
228 -4.7125 2.00000
229 -4.6882 2.00000
230 -4.6727 2.00000
231 -4.6418 2.00000
232 -4.5944 2.00000
233 -4.5507 2.00000
234 -4.5106 2.00000
235 -4.4803 2.00000
236 -4.4566 2.00000
237 -4.4411 2.00000
238 -4.4102 2.00000
239 -4.3466 2.00000
240 -4.3296 2.00000
241 -4.2952 2.00000
242 -4.2548 2.00000
243 -4.2292 2.00000
244 -4.2003 2.00000
245 -4.1693 2.00000
246 -4.1220 2.00000
247 -4.0869 2.00000
248 -4.0337 2.00000
249 -4.0263 2.00000
250 -3.9899 2.00000
251 -3.9713 2.00000
252 -3.9243 2.00000
253 -3.8494 2.00000
254 -3.7955 2.00000
255 -3.6694 2.00000
256 -3.6068 2.00000
257 -3.5600 2.00000
258 -3.5046 2.00000
259 -3.4413 2.00000
260 -3.4319 2.00000
261 -3.3741 2.00000
262 -3.2897 2.00000
263 -3.1979 2.00000
264 -3.1506 2.00000
265 -3.0613 2.00000
266 -2.9889 2.00000
267 -2.9216 2.00000
268 -2.8553 2.00000
269 -2.8095 2.00000
270 -2.7828 2.00000
271 -2.7150 2.00004
272 -2.6997 2.00006
273 -2.6511 2.00024
274 -2.6204 2.00054
275 -2.5783 2.00152
276 -2.5519 2.00277
277 -2.5178 2.00563
278 -2.4985 2.00816
279 -2.4558 2.01708
280 -2.4373 2.02266
281 -2.4263 2.02646
282 -2.3895 2.04176
283 -2.3592 2.05563
284 -2.3269 2.06771
285 -2.3040 2.07091
286 -2.2782 2.06439
287 -2.2682 2.05779
288 -2.2028 1.92948
289 -2.1066 1.38338
290 -2.0845 1.20586
291 -1.9678 0.30429
292 -1.8427 -0.06383
293 -1.7942 -0.06804
294 -1.6997 -0.02878
295 -1.6401 -0.01146
296 -1.5842 -0.00392
297 -1.5542 -0.00204
298 -1.5062 -0.00064
299 -1.4734 -0.00027
300 -1.3595 -0.00001
301 -1.2946 -0.00000
302 -1.2261 -0.00000
303 -1.1536 -0.00000
304 -1.1369 -0.00000
305 -1.0627 -0.00000
306 -0.9936 -0.00000
307 -0.9349 -0.00000
308 -0.8843 -0.00000
309 -0.8704 -0.00000
310 -0.7862 -0.00000
311 -0.7522 -0.00000
312 -0.7229 -0.00000
313 -0.6515 -0.00000
314 -0.5529 -0.00000
315 -0.4659 -0.00000
316 -0.4080 -0.00000
317 -0.3734 -0.00000
318 -0.3306 -0.00000
319 -0.2857 -0.00000
320 -0.2438 -0.00000
321 -0.2149 -0.00000
322 -0.1456 -0.00000
323 -0.1007 -0.00000
324 -0.0381 -0.00000
325 0.1014 -0.00000
326 0.1417 -0.00000
327 0.1781 -0.00000
328 0.2071 -0.00000
329 0.2438 -0.00000
330 0.2697 -0.00000
331 0.2938 -0.00000
332 0.3088 -0.00000
333 0.3606 -0.00000
334 0.4058 -0.00000
335 0.4294 -0.00000
336 0.4656 -0.00000
337 0.4976 -0.00000
338 0.5474 -0.00000
339 0.5638 -0.00000
340 0.6056 -0.00000
341 0.6572 -0.00000
342 0.7003 -0.00000
343 0.7237 -0.00000
344 0.7444 -0.00000
345 0.7820 -0.00000
346 0.8516 -0.00000
347 0.8717 -0.00000
348 0.9288 -0.00000
349 0.9852 -0.00000
350 0.9994 -0.00000
351 1.0228 -0.00000
352 1.0691 -0.00000
353 1.0991 -0.00000
354 1.1454 -0.00000
355 1.1948 -0.00000
356 1.2125 -0.00000
357 1.2449 -0.00000
358 1.2621 -0.00000
359 1.2980 -0.00000
360 1.3380 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0434 2.00000
2 -24.0133 2.00000
3 -23.8606 2.00000
4 -23.7346 2.00000
5 -23.7148 2.00000
6 -23.6868 2.00000
7 -23.6403 2.00000
8 -23.5781 2.00000
9 -23.5186 2.00000
10 -23.4697 2.00000
11 -23.3548 2.00000
12 -23.3042 2.00000
13 -23.0416 2.00000
14 -22.9957 2.00000
15 -22.8161 2.00000
16 -22.7667 2.00000
17 -22.7053 2.00000
18 -22.6245 2.00000
19 -22.5567 2.00000
20 -22.4822 2.00000
21 -22.4092 2.00000
22 -22.3598 2.00000
23 -22.3220 2.00000
24 -22.0523 2.00000
25 -21.9355 2.00000
26 -21.8346 2.00000
27 -21.7178 2.00000
28 -21.6292 2.00000
29 -21.4987 2.00000
30 -21.4437 2.00000
31 -21.3227 2.00000
32 -21.2389 2.00000
33 -21.0307 2.00000
34 -21.0254 2.00000
35 -20.9443 2.00000
36 -20.9231 2.00000
37 -20.8153 2.00000
38 -16.9515 2.00000
39 -14.8660 2.00000
40 -14.4417 2.00000
41 -13.1210 2.00000
42 -13.0632 2.00000
43 -12.9192 2.00000
44 -12.7937 2.00000
45 -12.7489 2.00000
46 -12.6944 2.00000
47 -12.6155 2.00000
48 -12.4668 2.00000
49 -12.3045 2.00000
50 -12.2563 2.00000
51 -12.1974 2.00000
52 -12.1523 2.00000
53 -12.1144 2.00000
54 -11.9968 2.00000
55 -11.9431 2.00000
56 -11.9148 2.00000
57 -11.8429 2.00000
58 -11.7535 2.00000
59 -11.7002 2.00000
60 -11.6167 2.00000
61 -11.5960 2.00000
62 -11.5473 2.00000
63 -11.4992 2.00000
64 -11.4406 2.00000
65 -11.3740 2.00000
66 -11.3097 2.00000
67 -11.2400 2.00000
68 -11.1615 2.00000
69 -11.1442 2.00000
70 -11.0513 2.00000
71 -10.9786 2.00000
72 -10.9151 2.00000
73 -10.8377 2.00000
74 -10.7984 2.00000
75 -10.7381 2.00000
76 -10.6390 2.00000
77 -10.5678 2.00000
78 -10.4643 2.00000
79 -10.3862 2.00000
80 -10.3133 2.00000
81 -10.3027 2.00000
82 -10.2209 2.00000
83 -10.1970 2.00000
84 -10.1553 2.00000
85 -10.1403 2.00000
86 -10.0934 2.00000
87 -10.0660 2.00000
88 -10.0440 2.00000
89 -9.9915 2.00000
90 -9.9480 2.00000
91 -9.8847 2.00000
92 -9.8692 2.00000
93 -9.8295 2.00000
94 -9.7769 2.00000
95 -9.7251 2.00000
96 -9.6897 2.00000
97 -9.6368 2.00000
98 -9.6029 2.00000
99 -9.5678 2.00000
100 -9.5431 2.00000
101 -9.5124 2.00000
102 -9.4987 2.00000
103 -9.4620 2.00000
104 -9.3806 2.00000
105 -9.3518 2.00000
106 -9.3075 2.00000
107 -9.2771 2.00000
108 -9.2283 2.00000
109 -9.1823 2.00000
110 -9.1525 2.00000
111 -9.1359 2.00000
112 -9.1077 2.00000
113 -9.0555 2.00000
114 -9.0356 2.00000
115 -8.9904 2.00000
116 -8.9385 2.00000
117 -8.8705 2.00000
118 -8.8054 2.00000
119 -8.7540 2.00000
120 -8.7281 2.00000
121 -8.7209 2.00000
122 -8.6603 2.00000
123 -8.6311 2.00000
124 -8.5762 2.00000
125 -8.5383 2.00000
126 -8.4927 2.00000
127 -8.4754 2.00000
128 -8.3968 2.00000
129 -8.3725 2.00000
130 -8.3368 2.00000
131 -8.3105 2.00000
132 -8.2659 2.00000
133 -8.2052 2.00000
134 -8.1398 2.00000
135 -8.1242 2.00000
136 -8.0986 2.00000
137 -8.0506 2.00000
138 -8.0145 2.00000
139 -7.9679 2.00000
140 -7.9225 2.00000
141 -7.9009 2.00000
142 -7.8710 2.00000
143 -7.8453 2.00000
144 -7.8034 2.00000
145 -7.7762 2.00000
146 -7.7213 2.00000
147 -7.6610 2.00000
148 -7.6365 2.00000
149 -7.6138 2.00000
150 -7.5516 2.00000
151 -7.5221 2.00000
152 -7.5024 2.00000
153 -7.4839 2.00000
154 -7.4669 2.00000
155 -7.4141 2.00000
156 -7.4028 2.00000
157 -7.3483 2.00000
158 -7.3261 2.00000
159 -7.2892 2.00000
160 -7.2805 2.00000
161 -7.2604 2.00000
162 -7.2329 2.00000
163 -7.2168 2.00000
164 -7.1776 2.00000
165 -7.1182 2.00000
166 -7.1007 2.00000
167 -7.0579 2.00000
168 -7.0297 2.00000
169 -7.0048 2.00000
170 -6.9770 2.00000
171 -6.9435 2.00000
172 -6.8975 2.00000
173 -6.8617 2.00000
174 -6.8569 2.00000
175 -6.8459 2.00000
176 -6.8378 2.00000
177 -6.8097 2.00000
178 -6.7887 2.00000
179 -6.7394 2.00000
180 -6.6946 2.00000
181 -6.6608 2.00000
182 -6.6328 2.00000
183 -6.6097 2.00000
184 -6.5776 2.00000
185 -6.5621 2.00000
186 -6.5280 2.00000
187 -6.5054 2.00000
188 -6.4588 2.00000
189 -6.4350 2.00000
190 -6.3547 2.00000
191 -6.3170 2.00000
192 -6.2839 2.00000
193 -6.2417 2.00000
194 -6.2277 2.00000
195 -6.1547 2.00000
196 -6.1328 2.00000
197 -6.0862 2.00000
198 -6.0509 2.00000
199 -6.0269 2.00000
200 -5.9982 2.00000
201 -5.9801 2.00000
202 -5.9139 2.00000
203 -5.8833 2.00000
204 -5.8750 2.00000
205 -5.8565 2.00000
206 -5.8231 2.00000
207 -5.7887 2.00000
208 -5.7650 2.00000
209 -5.7409 2.00000
210 -5.7084 2.00000
211 -5.6505 2.00000
212 -5.6242 2.00000
213 -5.6045 2.00000
214 -5.5023 2.00000
215 -5.4676 2.00000
216 -5.4336 2.00000
217 -5.4027 2.00000
218 -5.3698 2.00000
219 -5.3352 2.00000
220 -5.2491 2.00000
221 -5.2075 2.00000
222 -5.1708 2.00000
223 -5.0970 2.00000
224 -5.0769 2.00000
225 -5.0109 2.00000
226 -4.9923 2.00000
227 -4.9432 2.00000
228 -4.8849 2.00000
229 -4.8231 2.00000
230 -4.7410 2.00000
231 -4.7224 2.00000
232 -4.6963 2.00000
233 -4.6635 2.00000
234 -4.6110 2.00000
235 -4.5446 2.00000
236 -4.5079 2.00000
237 -4.4817 2.00000
238 -4.4190 2.00000
239 -4.3900 2.00000
240 -4.3287 2.00000
241 -4.3027 2.00000
242 -4.2678 2.00000
243 -4.1788 2.00000
244 -4.1376 2.00000
245 -4.0957 2.00000
246 -4.0670 2.00000
247 -4.0317 2.00000
248 -3.9863 2.00000
249 -3.9417 2.00000
250 -3.9370 2.00000
251 -3.8569 2.00000
252 -3.8197 2.00000
253 -3.7372 2.00000
254 -3.6639 2.00000
255 -3.6502 2.00000
256 -3.5430 2.00000
257 -3.4826 2.00000
258 -3.4433 2.00000
259 -3.4075 2.00000
260 -3.3803 2.00000
261 -3.3227 2.00000
262 -3.2835 2.00000
263 -3.2255 2.00000
264 -3.1644 2.00000
265 -3.0641 2.00000
266 -3.0359 2.00000
267 -2.9762 2.00000
268 -2.9188 2.00000
269 -2.8660 2.00000
270 -2.8215 2.00000
271 -2.7640 2.00001
272 -2.6913 2.00008
273 -2.6599 2.00019
274 -2.6404 2.00032
275 -2.5907 2.00113
276 -2.5592 2.00236
277 -2.5340 2.00406
278 -2.5003 2.00790
279 -2.4567 2.01684
280 -2.4399 2.02181
281 -2.4150 2.03078
282 -2.3570 2.05661
283 -2.3218 2.06897
284 -2.2764 2.06340
285 -2.2576 2.04778
286 -2.1856 1.86484
287 -2.1575 1.72648
288 -2.1333 1.57671
289 -2.0538 0.94809
290 -2.0324 0.76903
291 -1.9857 0.41736
292 -1.9831 0.39980
293 -1.9334 0.13175
294 -1.8287 -0.06933
295 -1.6952 -0.02706
296 -1.6606 -0.01615
297 -1.5576 -0.00220
298 -1.5099 -0.00070
299 -1.4036 -0.00004
300 -1.3692 -0.00001
301 -1.3152 -0.00000
302 -1.2721 -0.00000
303 -1.2261 -0.00000
304 -1.1694 -0.00000
305 -1.1399 -0.00000
306 -1.0971 -0.00000
307 -1.0290 -0.00000
308 -0.8976 -0.00000
309 -0.8201 -0.00000
310 -0.7923 -0.00000
311 -0.6867 -0.00000
312 -0.6687 -0.00000
313 -0.5769 -0.00000
314 -0.5088 -0.00000
315 -0.4565 -0.00000
316 -0.3393 -0.00000
317 -0.3065 -0.00000
318 -0.2561 -0.00000
319 -0.2393 -0.00000
320 -0.1823 -0.00000
321 -0.0933 -0.00000
322 -0.0859 -0.00000
323 -0.0286 -0.00000
324 0.0032 -0.00000
325 0.0706 -0.00000
326 0.1244 -0.00000
327 0.1508 -0.00000
328 0.2102 -0.00000
329 0.2453 -0.00000
330 0.2587 -0.00000
331 0.3268 -0.00000
332 0.3672 -0.00000
333 0.3780 -0.00000
334 0.4167 -0.00000
335 0.4563 -0.00000
336 0.5155 -0.00000
337 0.5649 -0.00000
338 0.5773 -0.00000
339 0.5899 -0.00000
340 0.6306 -0.00000
341 0.6538 -0.00000
342 0.6817 -0.00000
343 0.7172 -0.00000
344 0.7326 -0.00000
345 0.7635 -0.00000
346 0.8184 -0.00000
347 0.8573 -0.00000
348 0.8895 -0.00000
349 0.9255 -0.00000
350 0.9556 -0.00000
351 0.9946 -0.00000
352 1.0201 -0.00000
353 1.0690 -0.00000
354 1.0819 -0.00000
355 1.1447 -0.00000
356 1.1652 -0.00000
357 1.1990 -0.00000
358 1.2213 -0.00000
359 1.2548 -0.00000
360 1.3376 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0434 2.00000
2 -24.0133 2.00000
3 -23.8606 2.00000
4 -23.7328 2.00000
5 -23.7224 2.00000
6 -23.6731 2.00000
7 -23.6489 2.00000
8 -23.5775 2.00000
9 -23.5230 2.00000
10 -23.4632 2.00000
11 -23.3562 2.00000
12 -23.3054 2.00000
13 -23.0408 2.00000
14 -22.9960 2.00000
15 -22.8146 2.00000
16 -22.7691 2.00000
17 -22.7052 2.00000
18 -22.6228 2.00000
19 -22.5582 2.00000
20 -22.4817 2.00000
21 -22.4091 2.00000
22 -22.3600 2.00000
23 -22.3220 2.00000
24 -22.0523 2.00000
25 -21.9355 2.00000
26 -21.8346 2.00000
27 -21.7178 2.00000
28 -21.6293 2.00000
29 -21.4986 2.00000
30 -21.4437 2.00000
31 -21.3228 2.00000
32 -21.2390 2.00000
33 -21.0307 2.00000
34 -21.0254 2.00000
35 -20.9443 2.00000
36 -20.9231 2.00000
37 -20.8153 2.00000
38 -16.9515 2.00000
39 -14.8660 2.00000
40 -14.4417 2.00000
41 -13.1424 2.00000
42 -13.0025 2.00000
43 -12.9341 2.00000
44 -12.8475 2.00000
45 -12.7934 2.00000
46 -12.6539 2.00000
47 -12.5386 2.00000
48 -12.4475 2.00000
49 -12.3829 2.00000
50 -12.2713 2.00000
51 -12.1942 2.00000
52 -12.1507 2.00000
53 -12.0890 2.00000
54 -11.9876 2.00000
55 -11.9465 2.00000
56 -11.8898 2.00000
57 -11.8505 2.00000
58 -11.7837 2.00000
59 -11.7233 2.00000
60 -11.6561 2.00000
61 -11.5777 2.00000
62 -11.5159 2.00000
63 -11.4724 2.00000
64 -11.3981 2.00000
65 -11.3462 2.00000
66 -11.3244 2.00000
67 -11.2541 2.00000
68 -11.2032 2.00000
69 -11.1552 2.00000
70 -11.1195 2.00000
71 -11.0102 2.00000
72 -10.8902 2.00000
73 -10.7923 2.00000
74 -10.7397 2.00000
75 -10.6597 2.00000
76 -10.6170 2.00000
77 -10.5639 2.00000
78 -10.5369 2.00000
79 -10.4260 2.00000
80 -10.3332 2.00000
81 -10.3199 2.00000
82 -10.2282 2.00000
83 -10.1952 2.00000
84 -10.1730 2.00000
85 -10.1427 2.00000
86 -10.1118 2.00000
87 -10.0768 2.00000
88 -10.0492 2.00000
89 -9.9832 2.00000
90 -9.9244 2.00000
91 -9.8829 2.00000
92 -9.8471 2.00000
93 -9.8079 2.00000
94 -9.7626 2.00000
95 -9.7524 2.00000
96 -9.6876 2.00000
97 -9.6315 2.00000
98 -9.5943 2.00000
99 -9.5775 2.00000
100 -9.5357 2.00000
101 -9.4905 2.00000
102 -9.4766 2.00000
103 -9.4501 2.00000
104 -9.4090 2.00000
105 -9.3600 2.00000
106 -9.3034 2.00000
107 -9.2720 2.00000
108 -9.2438 2.00000
109 -9.1914 2.00000
110 -9.1659 2.00000
111 -9.1432 2.00000
112 -9.0836 2.00000
113 -9.0542 2.00000
114 -9.0253 2.00000
115 -8.9632 2.00000
116 -8.9282 2.00000
117 -8.8902 2.00000
118 -8.8311 2.00000
119 -8.7833 2.00000
120 -8.7331 2.00000
121 -8.6974 2.00000
122 -8.6629 2.00000
123 -8.6420 2.00000
124 -8.5863 2.00000
125 -8.5690 2.00000
126 -8.4701 2.00000
127 -8.4563 2.00000
128 -8.3885 2.00000
129 -8.3630 2.00000
130 -8.3362 2.00000
131 -8.2994 2.00000
132 -8.2538 2.00000
133 -8.2247 2.00000
134 -8.1475 2.00000
135 -8.1392 2.00000
136 -8.0966 2.00000
137 -8.0613 2.00000
138 -8.0044 2.00000
139 -7.9667 2.00000
140 -7.9323 2.00000
141 -7.8995 2.00000
142 -7.8571 2.00000
143 -7.8290 2.00000
144 -7.7940 2.00000
145 -7.7647 2.00000
146 -7.7484 2.00000
147 -7.6811 2.00000
148 -7.6487 2.00000
149 -7.5857 2.00000
150 -7.5666 2.00000
151 -7.5248 2.00000
152 -7.5040 2.00000
153 -7.4817 2.00000
154 -7.4584 2.00000
155 -7.4112 2.00000
156 -7.3749 2.00000
157 -7.3449 2.00000
158 -7.3192 2.00000
159 -7.3062 2.00000
160 -7.2819 2.00000
161 -7.2589 2.00000
162 -7.2410 2.00000
163 -7.2131 2.00000
164 -7.1552 2.00000
165 -7.1441 2.00000
166 -7.0862 2.00000
167 -7.0668 2.00000
168 -7.0407 2.00000
169 -6.9975 2.00000
170 -6.9863 2.00000
171 -6.9572 2.00000
172 -6.8920 2.00000
173 -6.8682 2.00000
174 -6.8616 2.00000
175 -6.8459 2.00000
176 -6.8378 2.00000
177 -6.8308 2.00000
178 -6.7599 2.00000
179 -6.7336 2.00000
180 -6.6759 2.00000
181 -6.6644 2.00000
182 -6.6428 2.00000
183 -6.5931 2.00000
184 -6.5714 2.00000
185 -6.5573 2.00000
186 -6.5269 2.00000
187 -6.5037 2.00000
188 -6.4718 2.00000
189 -6.4380 2.00000
190 -6.3777 2.00000
191 -6.3174 2.00000
192 -6.3027 2.00000
193 -6.2601 2.00000
194 -6.2126 2.00000
195 -6.1366 2.00000
196 -6.1238 2.00000
197 -6.0818 2.00000
198 -6.0617 2.00000
199 -6.0296 2.00000
200 -5.9998 2.00000
201 -5.9462 2.00000
202 -5.9099 2.00000
203 -5.8929 2.00000
204 -5.8765 2.00000
205 -5.8571 2.00000
206 -5.8319 2.00000
207 -5.7959 2.00000
208 -5.7613 2.00000
209 -5.7337 2.00000
210 -5.6980 2.00000
211 -5.6730 2.00000
212 -5.6269 2.00000
213 -5.6015 2.00000
214 -5.5308 2.00000
215 -5.4678 2.00000
216 -5.4356 2.00000
217 -5.4108 2.00000
218 -5.3706 2.00000
219 -5.3185 2.00000
220 -5.2472 2.00000
221 -5.1996 2.00000
222 -5.1388 2.00000
223 -5.0914 2.00000
224 -5.0295 2.00000
225 -5.0078 2.00000
226 -5.0060 2.00000
227 -4.9692 2.00000
228 -4.8471 2.00000
229 -4.8118 2.00000
230 -4.7633 2.00000
231 -4.7375 2.00000
232 -4.6763 2.00000
233 -4.6414 2.00000
234 -4.5957 2.00000
235 -4.5692 2.00000
236 -4.5462 2.00000
237 -4.4778 2.00000
238 -4.4524 2.00000
239 -4.4082 2.00000
240 -4.3795 2.00000
241 -4.3261 2.00000
242 -4.2674 2.00000
243 -4.2527 2.00000
244 -4.1242 2.00000
245 -4.0889 2.00000
246 -4.0659 2.00000
247 -4.0036 2.00000
248 -3.9694 2.00000
249 -3.9234 2.00000
250 -3.8763 2.00000
251 -3.8479 2.00000
252 -3.7644 2.00000
253 -3.7195 2.00000
254 -3.7075 2.00000
255 -3.6072 2.00000
256 -3.5479 2.00000
257 -3.4771 2.00000
258 -3.4724 2.00000
259 -3.3951 2.00000
260 -3.3906 2.00000
261 -3.3461 2.00000
262 -3.3291 2.00000
263 -3.1973 2.00000
264 -3.1298 2.00000
265 -3.0987 2.00000
266 -3.0100 2.00000
267 -2.9733 2.00000
268 -2.9531 2.00000
269 -2.8571 2.00000
270 -2.8026 2.00000
271 -2.7609 2.00001
272 -2.6962 2.00007
273 -2.6695 2.00014
274 -2.6406 2.00032
275 -2.6048 2.00080
276 -2.5799 2.00147
277 -2.5438 2.00330
278 -2.5071 2.00695
279 -2.4799 2.01142
280 -2.4421 2.02111
281 -2.3666 2.05227
282 -2.3495 2.05981
283 -2.3016 2.07083
284 -2.2674 2.05718
285 -2.2474 2.03462
286 -2.2184 1.97617
287 -2.1941 1.89856
288 -2.1048 1.36897
289 -2.0888 1.24139
290 -2.0401 0.83325
291 -1.9678 0.30426
292 -1.8966 0.01163
293 -1.8547 -0.05529
294 -1.8118 -0.07084
295 -1.7487 -0.05020
296 -1.6964 -0.02752
297 -1.5956 -0.00495
298 -1.5491 -0.00181
299 -1.4550 -0.00016
300 -1.4132 -0.00005
301 -1.3819 -0.00002
302 -1.2549 -0.00000
303 -1.2071 -0.00000
304 -1.1732 -0.00000
305 -1.0666 -0.00000
306 -1.0487 -0.00000
307 -0.9947 -0.00000
308 -0.8952 -0.00000
309 -0.8268 -0.00000
310 -0.7926 -0.00000
311 -0.6717 -0.00000
312 -0.6394 -0.00000
313 -0.5738 -0.00000
314 -0.5288 -0.00000
315 -0.4190 -0.00000
316 -0.3699 -0.00000
317 -0.3361 -0.00000
318 -0.2464 -0.00000
319 -0.2282 -0.00000
320 -0.1636 -0.00000
321 -0.1399 -0.00000
322 -0.0823 -0.00000
323 -0.0273 -0.00000
324 0.0342 -0.00000
325 0.0922 -0.00000
326 0.1611 -0.00000
327 0.1687 -0.00000
328 0.1940 -0.00000
329 0.2146 -0.00000
330 0.2297 -0.00000
331 0.2997 -0.00000
332 0.3356 -0.00000
333 0.4007 -0.00000
334 0.4181 -0.00000
335 0.4299 -0.00000
336 0.4799 -0.00000
337 0.5115 -0.00000
338 0.5580 -0.00000
339 0.5987 -0.00000
340 0.6594 -0.00000
341 0.6858 -0.00000
342 0.7035 -0.00000
343 0.7326 -0.00000
344 0.7561 -0.00000
345 0.7908 -0.00000
346 0.8334 -0.00000
347 0.8488 -0.00000
348 0.8799 -0.00000
349 0.9444 -0.00000
350 0.9620 -0.00000
351 0.9950 -0.00000
352 1.0192 -0.00000
353 1.0664 -0.00000
354 1.0815 -0.00000
355 1.1071 -0.00000
356 1.1378 -0.00000
357 1.1953 -0.00000
358 1.2613 -0.00000
359 1.2887 -0.00000
360 1.2999 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.492 27.202 0.003 0.021 0.002 0.006 0.039 0.004
27.202 37.966 0.004 0.029 0.003 0.008 0.054 0.006
0.003 0.004 4.331 0.000 -0.002 8.079 0.001 -0.004
0.021 0.029 0.000 4.330 0.000 0.001 8.077 0.000
0.002 0.003 -0.002 0.000 4.327 -0.004 0.000 8.071
0.006 0.008 8.079 0.001 -0.004 15.081 0.001 -0.007
0.039 0.054 0.001 8.077 0.000 0.001 15.077 0.001
0.004 0.006 -0.004 0.000 8.071 -0.007 0.001 15.066
total augmentation occupancy for first ion, spin component: 1
7.327 -3.447 -1.153 2.013 0.042 0.441 -0.778 -0.016
-3.447 1.936 0.779 -1.545 -0.011 -0.265 0.532 0.008
-1.153 0.779 3.084 -0.470 -0.537 -0.882 0.150 0.278
2.013 -1.545 -0.470 4.069 -0.282 0.142 -1.198 0.125
0.042 -0.011 -0.537 -0.282 3.438 0.280 0.128 -0.880
0.441 -0.265 -0.882 0.142 0.280 0.276 -0.049 -0.111
-0.778 0.532 0.150 -1.198 0.128 -0.049 0.376 -0.047
-0.016 0.008 0.278 0.125 -0.880 -0.111 -0.047 0.253
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 182130.09789180853.77142************ -105.10315 -21.36505 40.88677
Hartree186472.52288185494.43363************ -129.98978 -16.64996 92.37117
E(xc) -2231.88734 -2227.81498 -2228.42907 -1.63960 0.03456 0.15033
Local ************************366080.55207 178.44665 42.10387 -144.69247
n-local 2008.42850 1884.27980 1932.49586 41.08865 -2.61349 -4.42310
augment -164.50360 -151.82002 -168.45527 -4.87811 0.51527 0.97542
Kinetic 7486.89915 7390.61490 7449.78627 31.28969 3.79646 23.39629
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5580014 -27.8380307 9.2801226 9.2143519 5.8216614 8.6644123
in kB -1.7469840 -5.6827047 1.8943939 1.8809678 1.1884024 1.7687062
external PRESSURE = -1.8450983 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.547E+01 -.574E+02 0.182E+03 0.530E+01 0.559E+02 -.188E+03 -.693E+00 0.920E+00 0.520E+01 0.145E-04 -.455E-04 0.177E-03
-.256E+02 0.121E+02 0.158E+03 0.249E+02 -.121E+02 -.165E+03 0.526E-01 0.786E-01 0.728E+01 -.245E-04 -.128E-03 0.145E-03
0.226E+01 -.495E+01 0.409E+03 -.219E+01 0.495E+01 -.411E+03 -.313E-01 -.571E-01 0.167E+01 -.457E-04 -.204E-03 0.131E-03
0.297E+01 -.325E+01 0.411E+03 -.301E+01 0.346E+01 -.412E+03 0.112E+00 -.505E-01 0.134E+01 -.312E-04 -.169E-03 0.157E-03
0.630E+00 0.339E+01 0.293E+03 0.129E+00 -.310E+01 -.293E+03 -.399E+00 -.735E+00 -.263E+00 -.101E-04 -.767E-04 0.219E-03
0.110E+02 -.163E+02 0.163E+03 -.121E+02 0.188E+02 -.170E+03 0.151E+01 -.410E+01 0.697E+01 -.192E-04 -.221E-03 0.216E-03
0.151E+01 -.309E+01 0.518E+03 -.161E+01 0.313E+01 -.521E+03 0.114E+00 -.500E-01 0.255E+01 -.252E-04 -.190E-03 -.723E-05
0.213E+02 -.587E+02 0.186E+03 -.210E+02 0.585E+02 -.193E+03 0.277E+00 -.386E+00 0.647E+01 0.578E-04 -.172E-03 0.393E-03
-.651E+01 -.227E+01 0.425E+03 0.653E+01 0.205E+01 -.426E+03 0.150E+00 0.328E+00 0.158E+01 0.494E-04 0.812E-04 0.184E-03
0.399E+01 -.350E+01 0.416E+03 -.388E+01 0.338E+01 -.417E+03 -.728E-01 0.155E+00 0.124E+01 -.626E-04 -.626E-05 0.139E-03
-.200E+01 -.101E+02 0.292E+03 0.730E+00 0.946E+01 -.291E+03 0.115E+01 0.418E+00 0.870E-03 -.537E-04 -.137E-03 0.167E-03
0.941E+00 -.584E+01 0.184E+03 -.446E+00 0.455E+01 -.190E+03 -.116E+01 0.152E+01 0.382E+01 -.831E-04 0.149E-03 0.175E-03
-.143E+01 -.242E+01 0.523E+03 0.168E+01 0.211E+01 -.526E+03 -.185E+00 0.208E+00 0.244E+01 -.188E-04 0.733E-04 0.630E-04
-.209E+02 0.250E+02 0.233E+03 0.217E+02 -.253E+02 -.240E+03 -.201E+01 0.243E+00 0.693E+01 0.100E-03 0.191E-03 0.182E-03
-.462E+01 0.622E+01 0.426E+03 0.455E+01 -.622E+01 -.427E+03 -.977E-01 -.183E+00 0.784E+00 0.138E-05 0.151E-03 0.240E-03
-.584E+01 0.392E+01 0.414E+03 0.609E+01 -.409E+01 -.415E+03 -.351E+00 0.696E-01 0.115E+01 -.230E-04 0.184E-03 0.257E-03
-.193E+02 0.662E+01 0.303E+03 0.187E+02 -.693E+01 -.302E+03 0.713E+00 0.422E+00 -.297E+00 -.347E-05 0.160E-03 0.255E-03
-.553E+02 0.133E+02 0.196E+03 0.538E+02 -.136E+02 -.201E+03 0.118E+01 0.999E-02 0.360E+01 0.660E-04 0.985E-04 0.113E-03
-.356E+01 0.368E+01 0.525E+03 0.355E+01 -.398E+01 -.527E+03 -.300E-01 0.282E+00 0.233E+01 -.243E-04 0.184E-03 0.507E-04
-.988E+01 0.485E+02 0.163E+03 0.110E+02 -.492E+02 -.174E+03 -.146E+01 0.232E+01 0.115E+02 -.463E-04 0.741E-04 0.105E-03
0.197E+00 0.280E+01 0.413E+03 -.187E+00 -.270E+01 -.414E+03 -.273E+00 -.374E+00 0.146E+01 0.131E-04 -.221E-04 0.240E-03
-.373E+01 0.747E+01 0.408E+03 0.375E+01 -.703E+01 -.409E+03 0.124E+00 -.313E+00 0.110E+01 -.584E-04 0.334E-04 0.290E-03
-.779E+01 0.208E+02 0.305E+03 0.796E+01 -.206E+02 -.303E+03 0.168E+00 -.525E+00 -.212E+01 -.699E-05 0.105E-03 0.263E-03
-.115E+01 0.381E+01 0.518E+03 0.117E+01 -.321E+01 -.521E+03 0.103E-01 -.644E+00 0.278E+01 -.380E-04 -.578E-05 0.176E-04
-.513E+01 -.598E+01 0.411E+03 0.524E+01 0.552E+01 -.412E+03 0.289E-01 0.488E+00 0.152E+01 -.184E-04 -.166E-03 0.238E-03
-.832E+01 -.102E+02 0.281E+03 0.764E+01 0.100E+02 -.282E+03 0.388E+00 0.882E+00 0.152E+01 -.691E-05 -.368E-04 0.290E-03
0.432E+01 0.213E+00 0.403E+03 -.418E+01 -.425E+00 -.405E+03 -.223E+00 0.193E+00 0.896E+00 0.378E-04 -.109E-03 0.260E-03
-.121E+02 -.291E+02 0.172E+03 0.130E+02 0.275E+02 -.178E+03 -.196E+01 0.226E+01 0.496E+01 -.169E-05 -.169E-03 0.180E-03
-.878E+00 -.203E+01 0.514E+03 0.116E+01 0.156E+01 -.517E+03 -.251E+00 0.424E+00 0.237E+01 0.380E-04 -.188E-03 0.358E-04
0.354E+02 -.236E+02 0.163E+03 -.331E+02 0.233E+02 -.172E+03 -.164E+01 0.859E+00 0.944E+01 0.679E-04 -.178E-03 0.235E-03
-.487E+00 -.328E+01 0.519E+03 0.600E+00 0.321E+01 -.522E+03 -.138E+00 0.784E-01 0.289E+01 -.370E-04 -.184E-03 0.121E-04
0.183E+01 -.992E+01 0.427E+03 -.180E+01 0.967E+01 -.429E+03 -.113E-01 0.147E+00 0.148E+01 -.779E-05 -.727E-04 0.133E-03
0.843E+01 -.199E+02 0.295E+03 -.840E+01 0.199E+02 -.296E+03 -.229E+00 0.358E+00 0.114E+01 -.387E-05 -.170E-03 0.157E-03
-.590E+01 -.105E+02 0.414E+03 0.588E+01 0.103E+02 -.415E+03 -.490E-02 0.138E+00 0.855E+00 0.615E-04 -.150E-03 0.136E-03
-.140E+02 -.917E+01 0.297E+03 0.129E+02 0.873E+01 -.297E+03 0.113E+01 0.382E+00 -.820E+00 0.329E-04 -.189E-03 0.208E-03
-.512E+01 -.199E+02 0.203E+03 0.552E+01 0.191E+02 -.208E+03 -.598E+00 0.341E+00 0.459E+01 0.104E-03 -.782E-04 0.314E-03
-.142E+01 -.671E+01 0.525E+03 0.152E+01 0.622E+01 -.527E+03 -.871E-01 0.501E+00 0.268E+01 0.162E-04 -.110E-03 0.273E-04
0.658E+01 0.328E+02 0.204E+03 -.874E+01 -.316E+02 -.211E+03 0.200E+01 0.475E-01 0.685E+01 -.352E-04 0.179E-03 0.203E-03
0.330E+01 -.374E+01 0.525E+03 -.334E+01 0.364E+01 -.528E+03 0.122E-01 0.148E+00 0.267E+01 -.335E-04 -.250E-04 0.148E-04
0.515E+01 0.390E+01 0.414E+03 -.527E+01 -.387E+01 -.416E+03 -.963E-01 -.202E+00 0.137E+01 -.100E-04 0.149E-03 0.229E-03
0.154E+02 0.678E+01 0.300E+03 -.136E+02 -.592E+01 -.299E+03 -.189E+01 -.663E+00 -.758E+00 -.554E-04 0.951E-04 0.198E-03
0.305E+01 0.250E+01 0.429E+03 -.307E+01 -.201E+01 -.429E+03 0.188E+00 -.362E+00 0.890E+00 0.416E-04 0.951E-04 0.185E-03
-.124E+01 0.166E+01 0.325E+03 0.771E+00 -.196E+01 -.324E+03 0.848E+00 -.494E+00 -.153E+01 0.107E-04 0.315E-04 0.201E-03
0.312E+02 -.275E+02 0.194E+03 -.322E+02 0.298E+02 -.199E+03 0.128E+01 -.494E+01 0.135E+01 0.726E-05 0.859E-04 0.121E-03
0.345E+01 0.179E+01 0.526E+03 -.339E+01 -.187E+01 -.528E+03 -.247E-01 0.464E-01 0.248E+01 0.626E-05 0.139E-03 0.248E-04
0.729E+01 -.176E+02 0.201E+03 -.748E+01 0.186E+02 -.205E+03 -.780E-01 -.137E+01 0.257E+01 -.188E-04 0.668E-04 0.174E-03
0.588E-01 0.234E+01 0.520E+03 -.149E+00 -.240E+01 -.523E+03 0.421E-01 0.148E+00 0.262E+01 -.177E-04 0.189E-03 0.640E-04
0.849E+00 0.690E+01 0.411E+03 -.853E+00 -.719E+01 -.412E+03 0.810E-02 0.365E+00 0.163E+01 0.385E-04 0.104E-03 0.321E-03
0.253E+01 0.155E+01 0.291E+03 -.157E+01 -.106E+01 -.290E+03 -.114E+01 0.223E+00 -.339E-02 0.524E-06 0.127E-03 0.314E-03
0.833E+01 0.731E+01 0.418E+03 -.834E+01 -.724E+01 -.419E+03 0.702E-02 -.710E-01 0.127E+01 0.175E-04 0.109E-03 0.263E-03
0.120E+02 0.160E+00 0.293E+03 -.122E+02 -.480E+00 -.292E+03 0.108E+00 0.275E+00 -.329E+00 0.387E-05 0.115E-03 0.264E-03
-.819E+01 -.914E+01 0.165E+03 0.705E+01 0.973E+01 -.171E+03 0.986E+00 -.100E+01 0.550E+01 -.598E-05 0.750E-04 0.156E-03
0.189E+01 0.405E+01 0.519E+03 -.193E+01 -.420E+01 -.522E+03 0.771E-01 0.518E-01 0.265E+01 0.356E-04 0.981E-04 0.508E-04
0.175E+02 0.352E+02 0.157E+03 -.161E+02 -.345E+02 -.163E+03 -.105E+00 -.993E+00 0.501E+01 -.631E-05 -.904E-05 0.172E-03
-.154E+01 0.436E+01 0.516E+03 0.160E+01 -.443E+01 -.520E+03 -.142E+00 0.149E+00 0.289E+01 -.192E-04 0.767E-04 0.627E-04
0.192E+01 0.133E+02 0.283E+03 -.245E+01 -.135E+02 -.282E+03 0.425E+00 -.861E-01 -.468E+00 0.189E-04 0.303E-04 0.321E-03
0.218E+01 0.151E+01 0.517E+03 -.231E+01 -.130E+01 -.520E+03 0.101E+00 -.180E+00 0.226E+01 0.339E-04 -.865E-04 0.166E-04
0.162E+02 -.633E+01 0.288E+03 -.144E+02 0.734E+01 -.288E+03 -.183E+01 -.375E+00 -.468E+00 0.719E-05 -.174E-03 0.201E-03
-.115E+01 -.544E+01 0.518E+03 0.100E+01 0.536E+01 -.520E+03 0.716E-01 0.120E+00 0.257E+01 0.347E-04 -.193E-03 0.328E-04
-.808E+01 -.249E+02 0.307E+03 0.746E+01 0.246E+02 -.307E+03 -.211E-01 0.125E+01 -.280E+00 0.521E-04 -.850E-04 0.189E-03
-.197E+01 -.692E+00 0.528E+03 0.201E+01 0.776E+00 -.531E+03 -.114E+00 -.567E-01 0.281E+01 0.338E-04 0.982E-04 0.469E-04
0.428E+01 0.793E+01 0.318E+03 -.307E+01 -.775E+01 -.318E+03 -.102E+01 -.161E+00 -.349E+00 0.141E-04 0.121E-03 0.224E-03
0.147E+01 0.526E+01 0.527E+03 -.144E+01 -.468E+01 -.529E+03 -.304E-01 -.518E+00 0.222E+01 0.102E-04 0.124E-03 0.312E-04
0.135E+02 0.126E+02 0.294E+03 -.116E+02 -.119E+02 -.294E+03 -.170E+01 -.791E+00 0.385E-01 -.980E-05 0.600E-04 0.280E-03
-.256E+02 0.383E+02 -.367E+03 0.284E+02 -.577E+02 0.379E+03 -.256E+01 0.198E+02 -.111E+02 0.639E-04 -.304E-03 0.610E-04
0.527E+02 -.206E+02 -.660E+03 -.740E+02 0.293E+02 0.664E+03 0.218E+02 -.841E+01 -.314E+01 0.128E-04 -.455E-04 -.394E-03
-.449E+02 0.465E+02 -.320E+03 0.568E+02 -.546E+02 0.331E+03 -.120E+02 0.820E+01 -.105E+02 -.765E-04 0.858E-04 0.136E-04
0.347E+02 0.637E+02 -.880E+02 -.387E+02 -.726E+02 0.841E+02 0.467E+01 0.856E+01 0.420E+01 0.111E-03 0.533E-04 0.680E-04
0.101E+02 0.589E+01 -.414E+03 -.980E+01 -.373E+01 0.428E+03 -.543E+00 -.185E+01 -.144E+02 -.729E-04 0.253E-03 -.168E-04
-.474E+02 0.862E+02 -.620E+03 0.526E+02 -.103E+03 0.625E+03 -.489E+01 0.168E+02 -.411E+01 -.310E-05 0.705E-04 -.207E-03
0.207E+02 0.844E+01 -.334E+03 -.313E+02 -.979E+01 0.347E+03 0.105E+02 0.142E+01 -.132E+02 -.151E-03 0.164E-03 0.825E-04
-.439E+02 -.538E+02 -.246E+03 0.585E+02 0.724E+02 0.252E+03 -.151E+02 -.189E+02 -.467E+01 -.105E-03 0.100E-03 0.881E-04
-.216E+02 0.567E+02 -.673E+02 0.225E+02 -.786E+02 0.601E+02 -.873E+00 0.227E+02 0.720E+01 0.909E-04 -.104E-03 0.333E-03
-.288E+01 -.859E+02 -.318E+03 0.108E+00 0.942E+02 0.322E+03 0.263E+01 -.827E+01 -.395E+01 0.820E-05 -.353E-03 0.219E-03
-.340E+02 -.637E+02 -.545E+03 0.499E+02 0.746E+02 0.540E+03 -.154E+02 -.110E+02 0.626E+01 -.351E-04 0.197E-03 0.200E-03
0.105E+02 0.152E+02 -.172E+03 -.118E+02 -.224E+02 0.173E+03 0.120E+01 0.721E+01 0.271E+00 -.177E-04 -.265E-03 0.151E-03
0.139E+02 -.405E+02 -.155E+03 -.189E+02 0.494E+02 0.154E+03 0.490E+01 -.900E+01 0.114E+01 0.794E-04 -.972E-04 0.130E-03
-.310E+02 -.510E+02 -.290E+03 0.357E+02 0.549E+02 0.293E+03 -.446E+01 -.394E+01 -.314E+01 -.244E-05 -.193E-03 0.113E-03
-.471E+02 -.915E+02 -.568E+03 0.607E+02 0.104E+03 0.571E+03 -.136E+02 -.118E+02 -.208E+01 0.263E-03 -.185E-03 0.193E-03
-.292E+02 0.529E+02 -.794E+02 0.320E+02 -.739E+02 0.775E+02 -.225E+01 0.211E+02 0.234E+01 0.356E-04 0.227E-04 0.222E-03
0.315E+02 0.248E+01 -.590E+03 -.478E+02 0.413E+01 0.593E+03 0.166E+02 -.646E+01 -.287E+01 -.774E-04 0.634E-04 0.182E-03
-.325E+02 -.659E+02 -.231E+03 0.451E+02 0.722E+02 0.221E+03 -.126E+02 -.598E+01 0.978E+01 0.347E-04 -.963E-04 0.175E-04
-.505E+02 0.550E+02 -.320E+03 0.593E+02 -.659E+02 0.314E+03 -.901E+01 0.114E+02 0.590E+01 -.674E-04 0.205E-03 0.229E-03
0.367E+02 -.118E+01 -.101E+03 -.535E+02 0.140E+02 0.964E+02 0.170E+02 -.125E+02 0.428E+01 0.286E-03 0.144E-03 0.148E-03
-.475E+02 0.594E+02 -.240E+03 0.555E+02 -.708E+02 0.242E+03 -.799E+01 0.117E+02 -.240E+01 0.122E-04 0.181E-03 0.199E-03
0.741E+02 0.532E+02 -.118E+03 -.780E+02 -.594E+02 0.113E+03 0.367E+01 0.621E+01 0.455E+01 0.162E-03 0.334E-03 0.398E-04
-.240E+02 -.177E+02 -.128E+03 0.244E+02 0.208E+01 0.130E+03 -.620E+00 0.155E+02 -.186E+01 0.209E-03 -.596E-04 0.311E-03
-.148E+03 -.753E+01 -.233E+03 0.171E+03 0.134E+02 0.234E+03 -.225E+02 -.642E+01 -.213E-01 0.182E-03 0.252E-03 -.421E-05
0.232E+00 0.614E+02 -.603E+03 -.333E-01 -.783E+02 0.606E+03 0.880E-01 0.170E+02 -.272E+01 -.798E-04 0.822E-04 0.317E-04
0.785E+02 0.100E+02 -.390E+03 -.902E+02 -.541E+01 0.412E+03 0.116E+02 -.434E+01 -.223E+02 0.815E-04 -.329E-04 -.703E-04
0.570E+02 0.935E+02 -.235E+03 -.574E+02 -.111E+03 0.236E+03 0.199E+00 0.174E+02 -.108E+00 -.582E-04 0.192E-03 0.248E-03
0.669E+02 -.700E+02 -.128E+02 -.782E+02 0.807E+02 0.107E+02 0.112E+02 -.106E+02 0.198E+01 -.158E-03 0.186E-04 0.571E-04
-.251E+02 -.243E+02 -.279E+03 0.343E+02 0.353E+02 0.271E+03 -.910E+01 -.113E+02 0.872E+01 0.822E-04 0.172E-03 0.648E-04
0.162E+02 0.890E+01 -.435E+03 -.150E+02 -.214E+02 0.447E+03 -.649E+00 0.127E+02 -.126E+02 -.260E-04 -.345E-03 0.192E-03
0.471E+02 -.151E+02 -.454E+03 -.652E+02 0.239E+02 0.444E+03 0.181E+02 -.927E+01 0.112E+02 0.188E-04 -.656E-04 0.197E-03
0.946E+01 -.516E+02 -.437E+03 0.344E+01 0.567E+02 0.433E+03 -.129E+02 -.533E+01 0.352E+01 0.134E-03 -.189E-03 0.242E-03
0.117E+02 -.989E+01 -.775E+02 -.167E+02 0.214E+02 0.715E+02 0.519E+01 -.122E+02 0.605E+01 -.232E-04 0.725E-04 0.553E-04
0.611E+02 0.330E+02 -.342E+03 -.747E+02 -.265E+02 0.337E+03 0.138E+02 -.634E+01 0.472E+01 0.678E-04 0.895E-05 0.824E-04
0.680E+01 -.583E+02 -.356E+03 -.278E+01 0.685E+02 0.364E+03 -.397E+01 -.100E+02 -.790E+01 0.623E-04 -.126E-04 0.119E-03
-.787E+01 0.249E+02 0.807E+02 0.127E+02 -.243E+02 -.904E+02 -.484E+01 -.103E+01 0.102E+02 -.125E-03 0.223E-03 0.150E-03
-.430E+02 0.162E+03 -.645E+03 0.411E+02 -.190E+03 0.634E+03 0.220E+01 0.288E+02 0.105E+02 0.182E-04 0.646E-03 -.318E-03
0.212E+02 -.441E-01 -.289E+03 -.211E+02 0.184E+01 0.290E+03 0.222E+00 -.242E+01 -.716E+00 0.180E-05 0.114E-03 -.267E-04
-.381E+02 -.105E+02 -.358E+03 0.358E+02 0.677E+01 0.357E+03 0.225E+01 0.352E+01 0.150E+01 -.417E-04 0.500E-04 -.924E-04
0.215E+02 -.180E+02 -.364E+03 -.167E+02 0.146E+02 0.360E+03 -.483E+01 0.321E+01 0.447E+01 0.166E-04 0.137E-04 -.549E-04
-.140E+02 0.269E+02 -.339E+03 0.149E+02 -.242E+02 0.339E+03 -.704E+00 -.281E+01 -.442E-02 -.108E-04 -.145E-03 -.101E-03
0.237E+02 -.318E+02 -.365E+03 -.180E+02 0.310E+02 0.361E+03 -.592E+01 0.107E+01 0.330E+01 0.435E-04 -.113E-03 0.924E-04
0.601E+01 -.856E+01 -.385E+03 -.786E+01 0.954E+01 0.385E+03 0.169E+01 -.105E+01 -.299E+00 -.646E-04 -.164E-03 0.734E-05
-.154E+01 0.216E+02 -.259E+03 0.341E+01 -.178E+02 0.259E+03 -.136E+01 -.412E+01 0.629E-01 -.148E-04 -.467E-04 0.511E-04
-.180E+02 -.163E+02 -.389E+03 0.169E+02 0.139E+02 0.386E+03 0.624E+00 0.248E+01 0.288E+01 -.522E-04 0.181E-04 -.140E-04
0.587E+01 0.112E+02 -.355E+03 -.594E+01 -.105E+02 0.356E+03 -.979E-01 -.624E+00 -.107E+01 0.350E-04 0.447E-04 0.161E-04
0.180E+02 0.447E+02 -.315E+03 -.101E+02 -.476E+02 0.311E+03 -.757E+01 0.272E+01 0.388E+01 0.943E-04 0.119E-03 -.106E-03
-.438E+02 -.820E+02 -.281E+03 0.439E+02 0.773E+02 0.282E+03 -.321E+00 0.513E+01 -.104E+01 0.654E-04 0.208E-03 -.115E-03
-.414E+02 0.107E+02 -.288E+03 0.387E+02 -.833E+01 0.289E+03 0.267E+01 -.259E+01 -.357E+00 0.234E-04 0.271E-04 -.431E-04
-.321E+02 0.227E+02 -.283E+03 0.274E+02 -.267E+02 0.281E+03 0.490E+01 0.411E+01 0.192E+01 -.618E-04 0.206E-04 -.291E-04
0.425E+02 0.862E+01 -.205E+03 -.411E+02 -.792E+01 0.212E+03 -.133E+01 -.585E+00 -.717E+01 0.102E-04 0.137E-03 -.303E-04
0.295E+02 -.368E+02 -.405E+03 -.295E+02 0.390E+02 0.405E+03 0.650E+00 -.232E+01 0.201E+00 -.374E-04 0.134E-03 0.553E-04
0.117E+02 0.440E+01 -.265E+03 -.138E+02 -.246E+01 0.263E+03 0.219E+01 -.174E+01 0.881E+00 -.279E-04 -.250E-04 0.544E-04
-.304E+00 -.858E+01 -.365E+03 0.219E+01 0.114E+02 0.358E+03 -.222E+01 -.293E+01 0.681E+01 0.494E-04 -.168E-03 0.190E-03
-.316E+02 -.508E+00 -.402E+03 0.308E+02 -.293E+01 0.401E+03 0.753E+00 0.361E+01 0.100E+01 0.321E-04 -.104E-03 0.139E-03
0.111E+02 0.263E+02 -.281E+03 -.127E+02 -.230E+02 0.281E+03 0.198E+01 -.301E+01 -.857E+00 0.305E-04 0.381E-05 0.535E-05
0.215E+01 0.632E+01 -.431E+03 -.358E+01 -.174E+01 0.427E+03 0.132E+01 -.460E+01 0.430E+01 -.103E-04 0.265E-04 -.468E-04
-.313E+02 -.969E+01 -.368E+03 0.313E+02 0.633E+01 0.367E+03 -.861E+00 0.340E+01 0.146E+01 0.522E-05 -.121E-04 -.123E-03
0.436E+02 0.113E+02 -.377E+03 -.389E+02 -.135E+02 0.377E+03 -.500E+01 0.245E+01 0.228E+00 0.232E-04 0.350E-04 -.714E-04
-.715E+01 0.312E+02 -.348E+03 0.764E+01 -.269E+02 0.346E+03 -.798E+00 -.428E+01 0.271E+01 -.541E-04 0.213E-03 -.128E-04
0.135E+02 -.209E+02 -.312E+03 -.157E+02 0.229E+02 0.313E+03 0.202E+01 -.177E+01 -.962E+00 -.410E-04 -.268E-03 -.514E-05
-.490E+01 -.217E+00 -.264E+03 0.491E+01 0.202E+00 0.264E+03 -.123E-01 0.142E-01 -.127E+00 0.167E-03 0.233E-03 0.296E-03
0.133E+03 -.181E+02 -.570E+03 -.134E+03 0.177E+02 0.570E+03 0.655E+00 0.437E-01 0.386E+00 0.308E-04 0.567E-03 -.944E-04
0.903E+01 -.658E+02 -.557E+03 -.107E+02 0.679E+02 0.562E+03 0.132E+01 -.254E+01 -.493E+01 -.617E-04 0.400E-03 -.185E-03
-.889E+02 0.204E+02 -.612E+03 0.884E+02 -.214E+02 0.613E+03 -.818E+00 -.320E+00 0.918E+00 -.266E-03 0.584E-03 -.371E-03
0.435E+02 -.299E+02 -.674E+02 -.481E+02 0.329E+02 0.675E+02 0.459E+01 -.300E+01 -.130E+00 -.586E-05 0.977E-04 0.546E-04
0.983E+01 0.505E+02 -.775E+02 -.109E+02 -.556E+02 0.792E+02 0.111E+01 0.511E+01 -.168E+01 0.428E-04 0.139E-04 0.798E-04
-.215E+02 0.129E+01 -.309E+02 0.234E+02 -.143E+01 0.258E+02 -.197E+01 0.140E+00 0.510E+01 0.637E-04 0.897E-04 0.141E-03
0.459E+02 0.536E+02 -.143E+03 -.478E+02 -.578E+02 0.143E+03 0.239E+01 0.461E+01 -.351E+00 -.279E-04 0.133E-03 -.457E-04
0.496E+02 -.358E+02 -.108E+03 -.523E+02 0.383E+02 0.105E+03 0.295E+01 -.248E+01 0.361E+01 0.536E-05 0.101E-03 0.277E-04
0.245E+02 -.337E+02 -.181E+03 -.248E+02 0.362E+02 0.186E+03 0.272E+00 -.256E+01 -.484E+01 -.539E-04 0.199E-03 0.229E-04
-.141E+02 -.795E+02 -.121E+03 0.155E+02 0.860E+02 0.120E+03 -.107E+01 -.559E+01 0.113E+01 -.372E-04 0.424E-04 -.246E-04
0.265E+02 0.116E+02 -.120E+03 -.269E+02 -.120E+02 0.122E+03 -.340E-01 0.679E+00 -.249E+01 0.130E-04 0.522E-04 -.404E-04
-.370E+02 -.222E+02 -.887E+02 0.407E+02 0.244E+02 0.920E+02 -.374E+01 -.224E+01 -.335E+01 0.553E-04 0.487E-04 0.115E-04
-.236E+02 -.485E+02 -.166E+03 0.247E+02 0.530E+02 0.169E+03 -.101E+01 -.441E+01 -.327E+01 -.694E-04 0.131E-03 -.303E-04
0.107E+02 0.464E+02 -.167E+03 -.118E+02 -.485E+02 0.169E+03 0.184E+01 0.313E+01 -.277E+01 -.179E-04 0.181E-03 -.636E-04
-.666E+02 0.248E+02 -.125E+03 0.720E+02 -.270E+02 0.123E+03 -.488E+01 0.217E+01 0.216E+01 -.889E-04 0.137E-03 -.671E-04
-----------------------------------------------------------------------------------------------
0.256E+02 -.382E+02 -.141E+03 0.213E-12 -.203E-12 -.888E-11 -.257E+02 0.382E+02 0.141E+03 0.866E-03 0.423E-02 0.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.870696 -0.520065 -0.748886
-2.39143 18.28492 10.79530 -0.615952 0.055995 -0.562033
8.90215 15.88120 8.06106 0.040433 -0.052160 0.046526
0.13751 17.08306 8.06106 0.073357 0.160456 0.062258
-0.53805 18.88584 9.42818 0.360424 -0.438829 0.017587
-1.04031 14.67935 10.79530 0.450397 -1.654822 -0.761035
-1.71587 16.48213 6.69394 0.011986 -0.012877 -0.089781
7.72433 13.47749 10.79530 0.591970 -0.647962 -0.714455
6.54652 11.07378 8.06106 0.170199 0.106631 0.063685
10.25328 12.27563 8.06106 0.041644 0.030337 -0.069690
9.57771 14.07842 9.42818 -0.119639 -0.265119 0.217662
9.07546 9.87192 10.79530 -0.660465 0.234203 -1.643334
8.39990 11.67470 6.69394 0.064347 -0.104433 -0.075820
5.36870 8.67006 10.79530 -1.216517 -0.112622 -0.285961
4.19088 6.26635 8.06106 -0.168980 -0.185015 -0.101440
7.89764 7.46821 8.06106 -0.101594 -0.098077 0.004426
7.22208 9.27099 9.42818 0.023808 0.112613 0.236032
6.71982 5.06449 10.79530 -0.327017 -0.320841 -1.108414
6.04426 6.86728 6.69394 -0.036474 -0.021816 0.008675
3.01306 3.86264 10.79530 -0.367378 1.573582 1.134817
1.83524 1.45892 8.06106 -0.262586 -0.278283 0.070247
5.54200 2.66078 8.06106 0.140139 0.121649 0.016778
4.86644 4.46357 9.42818 0.337785 -0.324022 -0.414477
3.68862 2.05985 6.69394 0.033600 -0.048254 -0.072974
3.84427 18.28492 8.06106 0.139654 0.028335 0.023304
6.21756 0.85800 9.42818 -0.300323 0.668973 0.469990
10.59988 0.25707 8.06106 -0.078992 -0.019567 -0.172922
6.37321 17.08306 10.79530 -1.075405 0.612880 -1.106613
5.69765 18.88584 6.69394 0.028500 -0.053575 -0.041739
2.66645 15.88120 10.79530 0.669597 0.587726 0.394230
1.99089 17.68399 6.69394 -0.025024 0.008047 -0.180627
1.48863 13.47749 8.06106 0.016143 -0.106139 0.070593
0.81307 15.28027 9.42818 -0.190855 0.266897 0.351138
5.19539 14.67935 8.06106 -0.030011 -0.035870 -0.030886
4.51983 16.48213 9.42818 0.029089 -0.060600 -0.138216
4.01758 12.27563 10.79530 -0.203184 -0.517806 -0.475463
3.34201 14.07842 6.69394 0.020565 0.009883 -0.136380
0.31082 11.07378 10.79530 -0.157901 1.206631 0.367014
-0.36475 12.87656 6.69394 -0.027649 0.054262 -0.125172
-0.86700 8.67006 8.06106 -0.211282 -0.172663 0.051205
-1.54256 10.47285 9.42818 -0.025412 0.200432 0.081791
2.83976 9.87192 8.06106 0.171017 0.134744 0.022213
2.16420 11.67470 9.42818 0.379635 -0.787824 -0.467075
1.66194 7.46821 10.79530 0.277097 -2.663861 -3.030069
0.98638 9.27099 6.69394 0.035004 -0.034794 -0.030051
10.42658 6.26635 10.79530 -0.263913 -0.401371 -1.451088
9.75102 8.06914 6.69394 -0.046894 0.094603 -0.110395
9.24876 3.86264 8.06106 0.005517 0.078233 0.056136
8.57320 5.66542 9.42818 -0.181871 0.710098 0.269998
0.48412 5.06449 8.06106 -0.002389 -0.004844 0.025853
-0.19144 6.86728 9.42818 -0.103914 -0.044027 0.290989
11.77770 2.66078 10.79530 -0.154224 -0.412295 -0.817854
11.10214 4.46357 6.69394 0.040893 -0.103472 -0.116399
8.07094 1.45892 10.79530 1.241696 -0.309362 -1.252903
7.39538 3.26171 6.69394 -0.081823 0.077348 -0.190199
9.92432 2.05985 9.42818 -0.108945 -0.263919 0.148050
-0.01814 0.85800 6.69394 -0.023601 0.028462 -0.094013
8.22659 17.68399 9.42818 -0.006045 0.629307 -0.025135
7.04877 15.28027 6.69394 -0.075733 0.041720 -0.079842
5.87095 12.87656 9.42818 -0.648145 0.989368 -0.011662
4.69314 10.47285 6.69394 -0.066276 0.027343 -0.145691
3.51532 8.06914 9.42818 0.193830 0.018977 -0.273498
2.33750 5.66542 6.69394 -0.005053 0.069212 -0.040891
1.15968 3.26171 9.42818 0.152596 -0.074239 0.104521
6.61545 16.49586 12.36269 0.197029 0.289563 0.198170
7.74329 19.02028 13.39766 0.454498 0.267504 0.486250
8.71092 2.05348 12.24053 -0.222455 0.127766 0.123736
10.16941 4.82596 11.67174 0.655018 -0.349747 0.354813
11.38063 2.46140 12.43710 -0.244574 0.307408 0.243397
8.10326 6.93174 13.42122 0.282533 0.380188 0.469996
9.24218 9.44554 12.38972 -0.085168 0.068829 0.038489
10.70629 7.21947 12.14370 -0.462247 -0.287113 0.536141
7.66346 11.90833 11.67608 0.044462 0.849853 0.042389
8.44189 14.17651 12.23589 -0.133969 0.038070 0.301238
10.12796 11.97383 13.01346 0.553063 -0.146568 0.746576
9.43136 17.07740 11.84115 -0.116299 0.035913 0.711183
3.17335 13.35398 11.81815 -0.070172 -0.152176 0.465384
3.76768 15.81082 12.12554 0.187158 0.004132 0.267606
5.64505 13.62996 13.03718 -0.019391 0.234353 0.274257
2.02316 18.12705 11.59592 0.560896 0.074592 0.415358
6.24567 1.33797 13.08209 0.316548 0.149218 0.241814
4.91931 18.30205 12.06581 -0.015791 0.298661 0.204318
4.19796 3.79740 12.26794 -0.218414 0.533957 0.055314
5.83997 6.15502 11.76910 0.196436 0.286395 0.135060
6.91449 3.94233 12.06533 0.015873 0.223059 -0.004090
4.02338 8.93431 12.00235 -0.235678 0.018965 -0.131459
4.86912 11.25500 11.84966 -0.228486 -0.072156 -0.013626
6.31037 8.71644 12.23854 0.682544 -0.503479 0.757925
0.02657 5.19210 13.19603 0.286986 0.123851 0.345941
1.49868 7.60970 12.43572 -0.140738 0.270940 0.202820
-0.41397 10.20796 12.09782 -0.194352 -0.014753 0.285289
0.16359 12.73557 11.40769 -0.129318 0.104717 -0.154175
1.84839 10.80352 12.24981 0.151232 -0.294871 0.306197
-1.35145 14.91477 12.49076 0.542374 0.192353 -0.125865
-0.48193 17.56034 12.66764 -0.053412 -0.478673 0.653095
1.35059 15.08959 12.51692 -0.019891 -0.197536 0.222959
0.50340 0.59649 11.60582 0.135124 -0.620642 0.054042
1.96074 3.01076 12.31442 0.296171 0.114031 -0.359335
3.55771 0.71811 12.28095 0.041116 0.233013 0.141856
2.27290 5.62546 11.15914 0.019411 -0.391953 0.513162
4.65246 8.63066 14.57482 0.322265 0.168046 0.002742
9.79048 3.46885 12.76338 0.316971 -0.630748 0.456866
9.52062 7.91689 13.38970 -0.090267 -0.164199 0.204618
8.58242 12.59498 13.15916 -0.056613 -0.229782 0.156803
8.02969 17.36307 13.17898 0.206608 -0.127533 0.298084
4.08627 14.32613 13.15107 -0.137611 0.188538 -0.265234
4.94062 16.85754 13.23176 -0.154816 -0.063914 -0.210856
3.37216 18.92126 12.66983 0.514471 -0.344658 -0.003927
7.35394 2.65998 13.34726 -0.411860 0.054601 0.113024
5.52882 4.72408 13.12168 -0.168499 0.035295 -0.015383
6.43182 7.14879 13.18691 0.264170 -0.197709 0.018707
5.15543 9.68943 13.25460 -0.136170 0.459572 -0.066032
6.14850 11.99723 12.86574 -0.024738 -0.270014 0.377972
1.55053 5.79342 12.81740 0.169537 0.083523 0.357250
2.42495 9.17642 12.70742 0.047969 0.110082 -0.433747
0.56115 11.12536 13.59103 0.578653 -0.114531 0.133800
1.45926 13.29833 12.53865 0.092740 0.195489 -0.325095
0.01720 15.97361 13.15846 -0.340216 -0.094316 -0.205073
0.93064 18.40039 13.32327 -0.065892 0.171772 -0.068008
1.90245 1.28068 12.68847 0.436953 0.206268 -0.243806
2.96503 3.85312 13.61821 -0.103985 -0.020026 -0.048503
12.07321 0.94463 13.28141 -0.914275 0.040860 -0.036862
10.90520 5.71036 13.40005 -0.258292 0.174443 0.367781
10.66130 10.33857 13.19439 -0.302558 -0.049746 0.552289
9.47640 15.50004 12.87718 -0.188425 0.268256 0.159889
6.60337 9.21626 22.52968 -0.001527 -0.000762 -0.007234
2.81668 9.46629 16.17293 0.024829 -0.367038 -0.034868
4.31122 9.42592 15.74311 -0.311214 -0.381617 0.885381
5.24233 9.06989 16.89207 -1.297812 -1.312238 1.311347
5.68486 9.81654 22.55344 0.015223 -0.009549 -0.001301
6.38128 8.19504 22.86422 0.003851 0.013258 -0.006420
6.99775 9.18863 21.50559 -0.005568 -0.000335 0.015165
2.31793 8.46579 16.25590 0.496049 0.460207 0.092857
2.20525 10.01603 15.42460 0.289251 0.056184 0.848157
2.78128 9.98015 17.14535 -0.014681 -0.048429 0.081207
4.51837 10.46063 15.48948 0.321249 0.880648 -0.204505
2.37633 8.91919 14.18824 -0.428420 0.275594 0.350386
7.34982 9.66464 23.19716 -0.006316 -0.003997 -0.007706
5.43586 9.94306 17.52339 0.119485 0.101626 0.081147
4.76410 8.26441 17.59274 0.784790 1.070551 -1.132841
6.16552 8.67353 16.48553 0.487813 -0.088855 0.033073
-----------------------------------------------------------------------------------
total drift: -0.104814 0.037566 0.151971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.6451124018 eV
energy without entropy= -779.6535543561 energy(sigma->0) = -779.64792639
d Force = 0.7294733E+00[ 0.501E+00, 0.958E+00] d Energy = 0.7299900E+00-0.517E-03
d Force = 0.4131992E+03[ 0.417E+03, 0.409E+03] d Ewald = 0.4132235E+03-0.243E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.729990 1 .order -0.729473 -0.958259 -0.500688
(g-gl).g = 0.279E+01 g.g = 0.293E+01 gl.gl = 0.246E+01
g(Force) = 0.293E+01 g(Stress)= 0.000E+00 ortho =-0.285E-01
gamma = 1.13347
trial = 0.33015
opt step = 0.69141 (harmonic = 0.69141) maximal distance =0.18680027
next E = -779.918529 (d E = -1.00341)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.6302230E+00 (-0.3586625E+02)
number of electron 577.9999862 magnetization
augmentation part 8.6107042 magnetization
free energy = -0.779014884694E+03 energy without entropy= -0.779020110434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.9903066E+00 (-0.1106333E+01)
number of electron 577.9999861 magnetization
augmentation part 8.6649987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6846
0.6846
free energy = -0.780005191330E+03 energy without entropy= -0.780010852107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.6472137E-01 (-0.2063652E-01)
number of electron 577.9999862 magnetization
augmentation part 8.6351616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
1.0383 1.0383
free energy = -0.779940469956E+03 energy without entropy= -0.779958381222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.9792892E-02 (-0.4118623E-01)
number of electron 577.9999861 magnetization
augmentation part 8.6219289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
1.2409 1.2409 0.3285
free energy = -0.779950262848E+03 energy without entropy= -0.779936992050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3943744E-01 (-0.3055264E-01)
number of electron 577.9999861 magnetization
augmentation part 8.5885387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
1.5740 0.9773 0.6406 0.2599
free energy = -0.779910825409E+03 energy without entropy= -0.779935205599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.7075919E-02 (-0.5063290E-02)
number of electron 577.9999861 magnetization
augmentation part 8.5814302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
1.7956 0.8768 0.8218 0.8218 0.2577
free energy = -0.779903749490E+03 energy without entropy= -0.779913504761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.9193627E-03 (-0.1739578E-02)
number of electron 577.9999861 magnetization
augmentation part 8.5938493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9329
2.0635 0.9670 0.9670 0.8754 0.4670 0.2573
free energy = -0.779902830127E+03 energy without entropy= -0.779914004921E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.6267682E-03 (-0.1136338E-02)
number of electron 577.9999861 magnetization
augmentation part 8.5932582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
2.1738 1.0223 1.0223 0.8104 0.8104 0.2563 0.4017
free energy = -0.779902203359E+03 energy without entropy= -0.779910492612E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.1037980E-03 (-0.2286646E-03)
number of electron 577.9999861 magnetization
augmentation part 8.6017311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9290
2.2338 1.0586 1.0586 0.9167 0.9167 0.5929 0.2565 0.3978
free energy = -0.779902307157E+03 energy without entropy= -0.779911379940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.4035264E-04 (-0.6464160E-04)
number of electron 577.9999861 magnetization
augmentation part 8.5996382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.2820 1.0306 1.0306 1.1467 1.1467 0.6033 0.6033 0.2566 0.4244
free energy = -0.779902266804E+03 energy without entropy= -0.779911773823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 11) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.7477752E-04 (-0.5620186E-04)
number of electron 577.9999861 magnetization
augmentation part 8.5974973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.4063 1.5358 1.0965 0.9322 0.9322 0.7415 0.7415 0.2565 0.4091 0.4724
free energy = -0.779902341582E+03 energy without entropy= -0.779912203981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 12) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.3458239E-04 (-0.1129033E-04)
number of electron 577.9999861 magnetization
augmentation part 8.5979544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9616
2.5268 1.7551 0.9014 0.9014 0.9886 0.7971 0.7971 0.7948 0.2565 0.4194
0.4398
free energy = -0.779902376164E+03 energy without entropy= -0.779912060804E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 13) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.3023334E-04 (-0.6170363E-05)
number of electron 577.9999861 magnetization
augmentation part 8.5985212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.5783 1.8532 0.9696 0.9696 0.9926 0.9926 0.7844 0.6528 0.6528 0.2565
0.4340 0.4069
free energy = -0.779902406397E+03 energy without entropy= -0.779912047058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 14) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) :-0.2814248E-04 (-0.4730367E-05)
number of electron 577.9999861 magnetization
augmentation part 8.5983129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
2.6046 1.9341 0.9566 0.9566 0.9326 0.9326 0.8631 0.7329 0.7329 0.2565
0.4877 0.4109 0.4109
free energy = -0.779902434540E+03 energy without entropy= -0.779911961772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 15) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1952296E-04 (-0.6399229E-06)
number of electron 577.9999861 magnetization
augmentation part 8.5986090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.6295 2.1209 1.1900 1.1900 0.9338 0.9338 0.9294 0.9294 0.6712 0.6712
0.2565 0.5503 0.4302 0.4078
free energy = -0.779902454063E+03 energy without entropy= -0.779911953554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 16) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.4356292E-04 (-0.5145398E-06)
number of electron 577.9999861 magnetization
augmentation part 8.5985897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0317
2.6044 2.6044 1.5921 0.9449 0.9449 1.1963 0.8710 0.8710 0.8102 0.7245
0.7245 0.2565 0.4903 0.4114 0.4288
free energy = -0.779902497626E+03 energy without entropy= -0.779912000135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 17) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.3627516E-04 (-0.4223833E-06)
number of electron 577.9999861 magnetization
augmentation part 8.5984845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.9570 2.5774 1.7308 0.9536 0.9536 1.0384 1.0384 1.1346 0.8727 0.8727
0.6964 0.6964 0.2565 0.4952 0.4101 0.4327
free energy = -0.779902533901E+03 energy without entropy= -0.779912059104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 18) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.2380204E-04 (-0.2180308E-06)
number of electron 577.9999861 magnetization
augmentation part 8.5983634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
3.1838 2.5847 1.5891 0.9586 0.9586 1.2500 1.2500 1.1115 0.9546 0.9546
0.8218 0.7155 0.7155 0.2565 0.4952 0.4104 0.4319
free energy = -0.779902557703E+03 energy without entropy= -0.779912092473E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 19) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.1507993E-04 (-0.1222844E-06)
number of electron 577.9999861 magnetization
augmentation part 8.5983590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
3.2765 2.5868 1.6923 1.3123 1.3123 0.9606 0.9606 1.0270 1.0270 1.1121
0.2565 0.7062 0.7062 0.7948 0.7300 0.4935 0.4104 0.4318
free energy = -0.779902572783E+03 energy without entropy= -0.779912107263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 20) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7164606E-05 (-0.4896677E-07)
number of electron 577.9999861 magnetization
augmentation part 8.5983590 magnetization
free energy = -0.779902579947E+03 energy without entropy= -0.779912113105E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6437 2 -92.7014 3 -91.1091 4 -90.9901 5 -91.2285
6 -93.0771 7 -91.2044 8 -92.7492 9 -91.1001 10 -91.0262
11 -91.3384 12 -92.7519 13 -91.2136 14 -92.9379 15 -90.9603
16 -90.9971 17 -91.3239 18 -92.4155 19 -91.2211 20 -92.9098
21 -91.0229 22 -90.9111 23 -91.0090 24 -91.1825 25 -91.0944
26 -91.5375 27 -90.9877 28 -92.7944 29 -91.2384 30 -93.0962
31 -91.1281 32 -91.0604 33 -91.5588 34 -90.8974 35 -91.2501
36 -92.4293 37 -91.1800 38 -92.5179 39 -91.1806 40 -91.0208
41 -91.2395 42 -90.8795 43 -91.0873 44 -92.6630 45 -91.2468
46 -92.4449 47 -91.2066 48 -91.0634 49 -91.2360 50 -91.0174
51 -91.1975 52 -93.0043 53 -91.1918 54 -92.7496 55 -91.1541
56 -91.3060 57 -91.2085 58 -91.2909 59 -91.2408 60 -91.2808
61 -91.1854 62 -91.2720 63 -91.2330 64 -91.3572 65 -79.6314
66 -77.7721 67 -79.4436 68 -79.1252 69 -79.5260 70 -77.4765
71 -79.6744 72 -79.0139 73 -79.1172 74 -79.4891 75 -77.6039
76 -79.0911 77 -79.4828 78 -79.0422 79 -77.6224 80 -79.3028
81 -77.7353 82 -78.3354 83 -78.6224 84 -79.0462 85 -79.0335
86 -78.6542 87 -78.7905 88 -79.2567 89 -77.5077 90 -79.6994
91 -78.7338 92 -78.5507 93 -78.3216 94 -80.1262 95 -77.9890
96 -78.5125 97 -79.5642 98 -78.5917 99 -79.2894 100 -78.6500
101 -78.3376 102 -83.3896 103 -82.6897 104 -82.9771 105 -82.9560
106 -83.0562 107 -82.9861 108 -82.9224 109 -82.8149 110 -82.8345
111 -82.9728 112 -82.9355 113 -82.3533 114 -82.8448 115 -82.4516
116 -82.9526 117 -83.0991 118 -83.3875 119 -82.8071 120 -83.0794
121 -82.9871 122 -82.9768 123 -82.6285 124 -82.5978 125 -83.2077
126 -55.5192 127 -56.2938 128 -57.8487 129 -56.2082 130 -39.0408
131 -39.0286 132 -39.0593 133 -39.4075 134 -39.5802 135 -39.5358
136 -40.3223 137 -38.0227 138 -39.0258 139 -40.4117 140 -39.0522
141 -39.1954
E-fermi : -2.0701 XC(G=0): -3.2110 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0663 2.00000
2 -23.9879 2.00000
3 -23.8473 2.00000
4 -23.7355 2.00000
5 -23.7101 2.00000
6 -23.6778 2.00000
7 -23.6361 2.00000
8 -23.5899 2.00000
9 -23.5283 2.00000
10 -23.5062 2.00000
11 -23.3635 2.00000
12 -23.2850 2.00000
13 -23.0351 2.00000
14 -23.0248 2.00000
15 -22.9168 2.00000
16 -22.8453 2.00000
17 -22.7809 2.00000
18 -22.6236 2.00000
19 -22.5652 2.00000
20 -22.4848 2.00000
21 -22.3977 2.00000
22 -22.3804 2.00000
23 -22.3044 2.00000
24 -22.0371 2.00000
25 -21.9610 2.00000
26 -21.8103 2.00000
27 -21.7604 2.00000
28 -21.6176 2.00000
29 -21.5389 2.00000
30 -21.4682 2.00000
31 -21.3498 2.00000
32 -21.1323 2.00000
33 -21.0619 2.00000
34 -21.0279 2.00000
35 -20.9979 2.00000
36 -20.9951 2.00000
37 -20.8660 2.00000
38 -16.9410 2.00000
39 -14.8190 2.00000
40 -14.4273 2.00000
41 -13.2342 2.00000
42 -13.0377 2.00000
43 -13.0006 2.00000
44 -12.6606 2.00000
45 -12.5981 2.00000
46 -12.5581 2.00000
47 -12.5275 2.00000
48 -12.4888 2.00000
49 -12.4418 2.00000
50 -12.3732 2.00000
51 -12.3699 2.00000
52 -12.2490 2.00000
53 -12.1902 2.00000
54 -12.1391 2.00000
55 -11.9229 2.00000
56 -11.9167 2.00000
57 -11.8791 2.00000
58 -11.7859 2.00000
59 -11.7246 2.00000
60 -11.6692 2.00000
61 -11.5680 2.00000
62 -11.5232 2.00000
63 -11.4724 2.00000
64 -11.3836 2.00000
65 -11.3021 2.00000
66 -11.2821 2.00000
67 -11.2131 2.00000
68 -11.1487 2.00000
69 -11.0719 2.00000
70 -11.0263 2.00000
71 -11.0200 2.00000
72 -10.9906 2.00000
73 -10.9583 2.00000
74 -10.8667 2.00000
75 -10.7512 2.00000
76 -10.6907 2.00000
77 -10.5741 2.00000
78 -10.5262 2.00000
79 -10.4050 2.00000
80 -10.3628 2.00000
81 -10.2984 2.00000
82 -10.2773 2.00000
83 -10.2274 2.00000
84 -10.1770 2.00000
85 -10.1336 2.00000
86 -10.0827 2.00000
87 -10.0610 2.00000
88 -10.0177 2.00000
89 -9.9621 2.00000
90 -9.9221 2.00000
91 -9.8779 2.00000
92 -9.8510 2.00000
93 -9.8050 2.00000
94 -9.7325 2.00000
95 -9.6885 2.00000
96 -9.6543 2.00000
97 -9.6419 2.00000
98 -9.6094 2.00000
99 -9.5722 2.00000
100 -9.5626 2.00000
101 -9.5250 2.00000
102 -9.4928 2.00000
103 -9.4529 2.00000
104 -9.4508 2.00000
105 -9.3471 2.00000
106 -9.3157 2.00000
107 -9.2899 2.00000
108 -9.2208 2.00000
109 -9.1942 2.00000
110 -9.1632 2.00000
111 -9.1278 2.00000
112 -9.0590 2.00000
113 -9.0435 2.00000
114 -9.0262 2.00000
115 -8.9929 2.00000
116 -8.9166 2.00000
117 -8.8546 2.00000
118 -8.8141 2.00000
119 -8.7741 2.00000
120 -8.7507 2.00000
121 -8.7147 2.00000
122 -8.6797 2.00000
123 -8.6398 2.00000
124 -8.6149 2.00000
125 -8.5496 2.00000
126 -8.5362 2.00000
127 -8.4631 2.00000
128 -8.4323 2.00000
129 -8.4130 2.00000
130 -8.3845 2.00000
131 -8.3547 2.00000
132 -8.3052 2.00000
133 -8.2708 2.00000
134 -8.2096 2.00000
135 -8.1923 2.00000
136 -8.1574 2.00000
137 -8.0992 2.00000
138 -8.0610 2.00000
139 -7.9925 2.00000
140 -7.9809 2.00000
141 -7.9703 2.00000
142 -7.9416 2.00000
143 -7.9025 2.00000
144 -7.8638 2.00000
145 -7.8521 2.00000
146 -7.8009 2.00000
147 -7.7703 2.00000
148 -7.7450 2.00000
149 -7.6156 2.00000
150 -7.5994 2.00000
151 -7.5549 2.00000
152 -7.5428 2.00000
153 -7.5032 2.00000
154 -7.4847 2.00000
155 -7.4317 2.00000
156 -7.3947 2.00000
157 -7.3827 2.00000
158 -7.3507 2.00000
159 -7.3232 2.00000
160 -7.3074 2.00000
161 -7.2593 2.00000
162 -7.2204 2.00000
163 -7.1716 2.00000
164 -7.1137 2.00000
165 -7.1033 2.00000
166 -7.0720 2.00000
167 -7.0564 2.00000
168 -7.0407 2.00000
169 -7.0059 2.00000
170 -6.9693 2.00000
171 -6.9513 2.00000
172 -6.9023 2.00000
173 -6.8846 2.00000
174 -6.8486 2.00000
175 -6.8346 2.00000
176 -6.8327 2.00000
177 -6.8255 2.00000
178 -6.7775 2.00000
179 -6.7353 2.00000
180 -6.6724 2.00000
181 -6.6119 2.00000
182 -6.5976 2.00000
183 -6.5626 2.00000
184 -6.5074 2.00000
185 -6.5022 2.00000
186 -6.5008 2.00000
187 -6.4338 2.00000
188 -6.3627 2.00000
189 -6.3512 2.00000
190 -6.3131 2.00000
191 -6.2799 2.00000
192 -6.2711 2.00000
193 -6.2470 2.00000
194 -6.1864 2.00000
195 -6.1327 2.00000
196 -6.1060 2.00000
197 -6.0613 2.00000
198 -6.0123 2.00000
199 -6.0024 2.00000
200 -5.9675 2.00000
201 -5.9260 2.00000
202 -5.9110 2.00000
203 -5.8823 2.00000
204 -5.8593 2.00000
205 -5.8540 2.00000
206 -5.8437 2.00000
207 -5.8066 2.00000
208 -5.7962 2.00000
209 -5.7747 2.00000
210 -5.7337 2.00000
211 -5.7022 2.00000
212 -5.6611 2.00000
213 -5.6367 2.00000
214 -5.6199 2.00000
215 -5.5848 2.00000
216 -5.5176 2.00000
217 -5.5014 2.00000
218 -5.4331 2.00000
219 -5.4141 2.00000
220 -5.3802 2.00000
221 -5.3364 2.00000
222 -5.2716 2.00000
223 -5.1850 2.00000
224 -5.1818 2.00000
225 -5.0803 2.00000
226 -4.9997 2.00000
227 -4.9351 2.00000
228 -4.7904 2.00000
229 -4.7162 2.00000
230 -4.7031 2.00000
231 -4.6665 2.00000
232 -4.6248 2.00000
233 -4.5368 2.00000
234 -4.4905 2.00000
235 -4.4388 2.00000
236 -4.4255 2.00000
237 -4.4014 2.00000
238 -4.3597 2.00000
239 -4.3495 2.00000
240 -4.3461 2.00000
241 -4.3263 2.00000
242 -4.2622 2.00000
243 -4.2083 2.00000
244 -4.1860 2.00000
245 -4.1346 2.00000
246 -4.1221 2.00000
247 -4.0759 2.00000
248 -4.0598 2.00000
249 -4.0369 2.00000
250 -3.9755 2.00000
251 -3.9150 2.00000
252 -3.8941 2.00000
253 -3.8269 2.00000
254 -3.7373 2.00000
255 -3.6984 2.00000
256 -3.6773 2.00000
257 -3.6480 2.00000
258 -3.5982 2.00000
259 -3.4998 2.00000
260 -3.4795 2.00000
261 -3.3916 2.00000
262 -3.2771 2.00000
263 -3.1826 2.00000
264 -3.0997 2.00000
265 -3.0446 2.00000
266 -3.0149 2.00000
267 -2.9716 2.00000
268 -2.8548 2.00000
269 -2.8430 2.00000
270 -2.8244 2.00000
271 -2.7722 2.00001
272 -2.6910 2.00010
273 -2.6658 2.00021
274 -2.6336 2.00050
275 -2.6024 2.00109
276 -2.5861 2.00161
277 -2.5249 2.00599
278 -2.4977 2.00999
279 -2.4629 2.01794
280 -2.4421 2.02448
281 -2.4027 2.04038
282 -2.3697 2.05550
283 -2.3599 2.05974
284 -2.3371 2.06772
285 -2.3266 2.06998
286 -2.3109 2.07078
287 -2.1184 1.39523
288 -2.0902 1.16848
289 -2.0618 0.92946
290 -2.0073 0.49654
291 -2.0001 0.44569
292 -1.9227 0.05558
293 -1.9038 0.00463
294 -1.8752 -0.04458
295 -1.7839 -0.06117
296 -1.6643 -0.01454
297 -1.5372 -0.00107
298 -1.4903 -0.00032
299 -1.4668 -0.00017
300 -1.3524 -0.00000
301 -1.2762 -0.00000
302 -1.2407 -0.00000
303 -1.1867 -0.00000
304 -1.1568 -0.00000
305 -1.1096 -0.00000
306 -1.0173 -0.00000
307 -0.9423 -0.00000
308 -0.9140 -0.00000
309 -0.8475 -0.00000
310 -0.8038 -0.00000
311 -0.7396 -0.00000
312 -0.6640 -0.00000
313 -0.5892 -0.00000
314 -0.5342 -0.00000
315 -0.4927 -0.00000
316 -0.4115 -0.00000
317 -0.3726 -0.00000
318 -0.3320 -0.00000
319 -0.2843 -0.00000
320 -0.2492 -0.00000
321 -0.1746 -0.00000
322 -0.1419 -0.00000
323 -0.0969 -0.00000
324 -0.0774 -0.00000
325 0.0729 -0.00000
326 0.0874 -0.00000
327 0.1138 -0.00000
328 0.1812 -0.00000
329 0.2069 -0.00000
330 0.2570 -0.00000
331 0.2698 -0.00000
332 0.3158 -0.00000
333 0.3679 -0.00000
334 0.4129 -0.00000
335 0.4490 -0.00000
336 0.4646 -0.00000
337 0.5021 -0.00000
338 0.5549 -0.00000
339 0.6139 -0.00000
340 0.6444 -0.00000
341 0.6937 -0.00000
342 0.7334 -0.00000
343 0.7550 -0.00000
344 0.7667 -0.00000
345 0.8207 -0.00000
346 0.8312 -0.00000
347 0.8720 -0.00000
348 0.8819 -0.00000
349 0.9558 -0.00000
350 0.9784 -0.00000
351 1.0047 -0.00000
352 1.0258 -0.00000
353 1.0677 -0.00000
354 1.1044 -0.00000
355 1.1288 -0.00000
356 1.1518 -0.00000
357 1.2290 -0.00000
358 1.2458 -0.00000
359 1.3352 -0.00000
360 1.3731 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0645 2.00000
2 -23.9864 2.00000
3 -23.8518 2.00000
4 -23.7265 2.00000
5 -23.7142 2.00000
6 -23.6786 2.00000
7 -23.6538 2.00000
8 -23.5827 2.00000
9 -23.5331 2.00000
10 -23.4965 2.00000
11 -23.3622 2.00000
12 -23.2783 2.00000
13 -23.0391 2.00000
14 -23.0208 2.00000
15 -22.9169 2.00000
16 -22.8528 2.00000
17 -22.7776 2.00000
18 -22.6289 2.00000
19 -22.5596 2.00000
20 -22.4862 2.00000
21 -22.3971 2.00000
22 -22.3802 2.00000
23 -22.3039 2.00000
24 -22.0382 2.00000
25 -21.9613 2.00000
26 -21.8103 2.00000
27 -21.7606 2.00000
28 -21.6175 2.00000
29 -21.5390 2.00000
30 -21.4674 2.00000
31 -21.3494 2.00000
32 -21.1322 2.00000
33 -21.0619 2.00000
34 -21.0260 2.00000
35 -20.9997 2.00000
36 -20.9951 2.00000
37 -20.8660 2.00000
38 -16.9409 2.00000
39 -14.8190 2.00000
40 -14.4273 2.00000
41 -13.1575 2.00000
42 -13.0255 2.00000
43 -12.9174 2.00000
44 -12.8679 2.00000
45 -12.8137 2.00000
46 -12.6297 2.00000
47 -12.5990 2.00000
48 -12.4935 2.00000
49 -12.3477 2.00000
50 -12.3101 2.00000
51 -12.2288 2.00000
52 -12.1600 2.00000
53 -12.0788 2.00000
54 -12.0656 2.00000
55 -11.9535 2.00000
56 -11.9132 2.00000
57 -11.8409 2.00000
58 -11.7650 2.00000
59 -11.7154 2.00000
60 -11.6736 2.00000
61 -11.5942 2.00000
62 -11.5401 2.00000
63 -11.4621 2.00000
64 -11.4125 2.00000
65 -11.3337 2.00000
66 -11.2919 2.00000
67 -11.2516 2.00000
68 -11.2050 2.00000
69 -11.1847 2.00000
70 -11.1120 2.00000
71 -11.0665 2.00000
72 -10.9831 2.00000
73 -10.8352 2.00000
74 -10.7774 2.00000
75 -10.7146 2.00000
76 -10.6198 2.00000
77 -10.5808 2.00000
78 -10.5148 2.00000
79 -10.3860 2.00000
80 -10.3502 2.00000
81 -10.3043 2.00000
82 -10.2421 2.00000
83 -10.2177 2.00000
84 -10.1701 2.00000
85 -10.1623 2.00000
86 -10.1020 2.00000
87 -10.0647 2.00000
88 -10.0300 2.00000
89 -9.9896 2.00000
90 -9.9406 2.00000
91 -9.9144 2.00000
92 -9.8902 2.00000
93 -9.8241 2.00000
94 -9.7850 2.00000
95 -9.7475 2.00000
96 -9.7101 2.00000
97 -9.6551 2.00000
98 -9.6312 2.00000
99 -9.6072 2.00000
100 -9.5503 2.00000
101 -9.5332 2.00000
102 -9.4908 2.00000
103 -9.4639 2.00000
104 -9.4089 2.00000
105 -9.3582 2.00000
106 -9.3038 2.00000
107 -9.2737 2.00000
108 -9.2541 2.00000
109 -9.2062 2.00000
110 -9.1633 2.00000
111 -9.1248 2.00000
112 -9.0982 2.00000
113 -9.0677 2.00000
114 -9.0192 2.00000
115 -8.9803 2.00000
116 -8.9198 2.00000
117 -8.8467 2.00000
118 -8.8153 2.00000
119 -8.7826 2.00000
120 -8.7411 2.00000
121 -8.7238 2.00000
122 -8.6678 2.00000
123 -8.6556 2.00000
124 -8.5963 2.00000
125 -8.5765 2.00000
126 -8.5247 2.00000
127 -8.4715 2.00000
128 -8.4353 2.00000
129 -8.3963 2.00000
130 -8.3443 2.00000
131 -8.2971 2.00000
132 -8.2521 2.00000
133 -8.2081 2.00000
134 -8.1577 2.00000
135 -8.1310 2.00000
136 -8.1009 2.00000
137 -8.0599 2.00000
138 -8.0321 2.00000
139 -8.0146 2.00000
140 -7.9764 2.00000
141 -7.9250 2.00000
142 -7.8607 2.00000
143 -7.8451 2.00000
144 -7.8119 2.00000
145 -7.7816 2.00000
146 -7.7427 2.00000
147 -7.7193 2.00000
148 -7.6708 2.00000
149 -7.6407 2.00000
150 -7.5952 2.00000
151 -7.5543 2.00000
152 -7.5293 2.00000
153 -7.5000 2.00000
154 -7.4852 2.00000
155 -7.4389 2.00000
156 -7.4235 2.00000
157 -7.3757 2.00000
158 -7.3418 2.00000
159 -7.3052 2.00000
160 -7.3021 2.00000
161 -7.2523 2.00000
162 -7.2338 2.00000
163 -7.2169 2.00000
164 -7.1755 2.00000
165 -7.1388 2.00000
166 -7.1074 2.00000
167 -7.0928 2.00000
168 -7.0517 2.00000
169 -7.0383 2.00000
170 -7.0018 2.00000
171 -6.9723 2.00000
172 -6.9227 2.00000
173 -6.8893 2.00000
174 -6.8486 2.00000
175 -6.8356 2.00000
176 -6.8328 2.00000
177 -6.8254 2.00000
178 -6.8015 2.00000
179 -6.7340 2.00000
180 -6.6761 2.00000
181 -6.6610 2.00000
182 -6.6455 2.00000
183 -6.6236 2.00000
184 -6.5587 2.00000
185 -6.5166 2.00000
186 -6.5053 2.00000
187 -6.4704 2.00000
188 -6.4473 2.00000
189 -6.3705 2.00000
190 -6.3335 2.00000
191 -6.3144 2.00000
192 -6.2829 2.00000
193 -6.2686 2.00000
194 -6.2449 2.00000
195 -6.1332 2.00000
196 -6.1231 2.00000
197 -6.0953 2.00000
198 -6.0736 2.00000
199 -6.0490 2.00000
200 -6.0033 2.00000
201 -5.9743 2.00000
202 -5.9221 2.00000
203 -5.9002 2.00000
204 -5.8887 2.00000
205 -5.8485 2.00000
206 -5.8224 2.00000
207 -5.8026 2.00000
208 -5.7673 2.00000
209 -5.7340 2.00000
210 -5.7106 2.00000
211 -5.6661 2.00000
212 -5.6237 2.00000
213 -5.6067 2.00000
214 -5.5321 2.00000
215 -5.4963 2.00000
216 -5.4674 2.00000
217 -5.4345 2.00000
218 -5.4048 2.00000
219 -5.3958 2.00000
220 -5.3089 2.00000
221 -5.2704 2.00000
222 -5.2137 2.00000
223 -5.1219 2.00000
224 -5.0581 2.00000
225 -5.0187 2.00000
226 -5.0022 2.00000
227 -4.9825 2.00000
228 -4.9608 2.00000
229 -4.9104 2.00000
230 -4.8128 2.00000
231 -4.7686 2.00000
232 -4.7159 2.00000
233 -4.6722 2.00000
234 -4.6312 2.00000
235 -4.6027 2.00000
236 -4.5682 2.00000
237 -4.5050 2.00000
238 -4.4489 2.00000
239 -4.4120 2.00000
240 -4.3578 2.00000
241 -4.2895 2.00000
242 -4.2213 2.00000
243 -4.1659 2.00000
244 -4.1384 2.00000
245 -4.0598 2.00000
246 -4.0376 2.00000
247 -3.9424 2.00000
248 -3.9295 2.00000
249 -3.8885 2.00000
250 -3.8725 2.00000
251 -3.8256 2.00000
252 -3.7928 2.00000
253 -3.7425 2.00000
254 -3.7127 2.00000
255 -3.6396 2.00000
256 -3.6259 2.00000
257 -3.5256 2.00000
258 -3.4822 2.00000
259 -3.4421 2.00000
260 -3.3994 2.00000
261 -3.3747 2.00000
262 -3.3401 2.00000
263 -3.2371 2.00000
264 -3.1821 2.00000
265 -3.1251 2.00000
266 -3.0369 2.00000
267 -2.9446 2.00000
268 -2.9086 2.00000
269 -2.8668 2.00000
270 -2.7906 2.00000
271 -2.7723 2.00001
272 -2.7486 2.00002
273 -2.7005 2.00008
274 -2.6557 2.00028
275 -2.6055 2.00101
276 -2.5864 2.00160
277 -2.5371 2.00469
278 -2.5064 2.00853
279 -2.4855 2.01239
280 -2.4395 2.02539
281 -2.4123 2.03616
282 -2.3513 2.06311
283 -2.2911 2.06573
284 -2.2506 2.02360
285 -2.2346 1.99118
286 -2.2101 1.91953
287 -2.1685 1.73112
288 -2.1203 1.41027
289 -2.0947 1.20639
290 -2.0596 0.91075
291 -2.0034 0.46829
292 -1.9248 0.06233
293 -1.8860 -0.02963
294 -1.8235 -0.07090
295 -1.7649 -0.05295
296 -1.6637 -0.01440
297 -1.6324 -0.00829
298 -1.5724 -0.00244
299 -1.5040 -0.00047
300 -1.4074 -0.00003
301 -1.3651 -0.00001
302 -1.2997 -0.00000
303 -1.2825 -0.00000
304 -1.2067 -0.00000
305 -1.1650 -0.00000
306 -1.0486 -0.00000
307 -1.0090 -0.00000
308 -0.8704 -0.00000
309 -0.8142 -0.00000
310 -0.6988 -0.00000
311 -0.6704 -0.00000
312 -0.6032 -0.00000
313 -0.5561 -0.00000
314 -0.5201 -0.00000
315 -0.4717 -0.00000
316 -0.3870 -0.00000
317 -0.3313 -0.00000
318 -0.2842 -0.00000
319 -0.2238 -0.00000
320 -0.1829 -0.00000
321 -0.1597 -0.00000
322 -0.0798 -0.00000
323 -0.0276 -0.00000
324 0.0258 -0.00000
325 0.0597 -0.00000
326 0.1003 -0.00000
327 0.1383 -0.00000
328 0.1515 -0.00000
329 0.1881 -0.00000
330 0.2242 -0.00000
331 0.2601 -0.00000
332 0.3143 -0.00000
333 0.3518 -0.00000
334 0.3671 -0.00000
335 0.4408 -0.00000
336 0.4935 -0.00000
337 0.5087 -0.00000
338 0.5639 -0.00000
339 0.6464 -0.00000
340 0.6623 -0.00000
341 0.7058 -0.00000
342 0.7095 -0.00000
343 0.7349 -0.00000
344 0.7777 -0.00000
345 0.8097 -0.00000
346 0.8423 -0.00000
347 0.8790 -0.00000
348 0.9271 -0.00000
349 0.9954 -0.00000
350 1.0249 -0.00000
351 1.0361 -0.00000
352 1.0761 -0.00000
353 1.0963 -0.00000
354 1.1390 -0.00000
355 1.1684 -0.00000
356 1.1990 -0.00000
357 1.2411 -0.00000
358 1.2528 -0.00000
359 1.2660 -0.00000
360 1.3099 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0662 2.00000
2 -23.9880 2.00000
3 -23.8471 2.00000
4 -23.7380 2.00000
5 -23.7137 2.00000
6 -23.6668 2.00000
7 -23.6374 2.00000
8 -23.5888 2.00000
9 -23.5441 2.00000
10 -23.4936 2.00000
11 -23.3646 2.00000
12 -23.2862 2.00000
13 -23.0345 2.00000
14 -23.0241 2.00000
15 -22.9169 2.00000
16 -22.8400 2.00000
17 -22.7873 2.00000
18 -22.6256 2.00000
19 -22.5608 2.00000
20 -22.4860 2.00000
21 -22.3978 2.00000
22 -22.3809 2.00000
23 -22.3038 2.00000
24 -22.0373 2.00000
25 -21.9608 2.00000
26 -21.8104 2.00000
27 -21.7603 2.00000
28 -21.6177 2.00000
29 -21.5389 2.00000
30 -21.4681 2.00000
31 -21.3499 2.00000
32 -21.1323 2.00000
33 -21.0619 2.00000
34 -21.0279 2.00000
35 -20.9979 2.00000
36 -20.9951 2.00000
37 -20.8660 2.00000
38 -16.9410 2.00000
39 -14.8190 2.00000
40 -14.4273 2.00000
41 -13.2170 2.00000
42 -13.1173 2.00000
43 -12.9006 2.00000
44 -12.7245 2.00000
45 -12.5936 2.00000
46 -12.5633 2.00000
47 -12.5214 2.00000
48 -12.4795 2.00000
49 -12.4150 2.00000
50 -12.3847 2.00000
51 -12.3367 2.00000
52 -12.2874 2.00000
53 -12.2384 2.00000
54 -12.1130 2.00000
55 -11.9153 2.00000
56 -11.8783 2.00000
57 -11.8459 2.00000
58 -11.7853 2.00000
59 -11.7228 2.00000
60 -11.6598 2.00000
61 -11.6069 2.00000
62 -11.5407 2.00000
63 -11.4982 2.00000
64 -11.3841 2.00000
65 -11.3312 2.00000
66 -11.2785 2.00000
67 -11.2124 2.00000
68 -11.1764 2.00000
69 -11.1260 2.00000
70 -11.0721 2.00000
71 -10.9938 2.00000
72 -10.9505 2.00000
73 -10.8790 2.00000
74 -10.7991 2.00000
75 -10.7353 2.00000
76 -10.6511 2.00000
77 -10.5752 2.00000
78 -10.5049 2.00000
79 -10.4398 2.00000
80 -10.3782 2.00000
81 -10.3277 2.00000
82 -10.2705 2.00000
83 -10.2453 2.00000
84 -10.1897 2.00000
85 -10.1371 2.00000
86 -10.1053 2.00000
87 -10.0679 2.00000
88 -10.0227 2.00000
89 -9.9657 2.00000
90 -9.9402 2.00000
91 -9.8886 2.00000
92 -9.8446 2.00000
93 -9.8102 2.00000
94 -9.7688 2.00000
95 -9.6941 2.00000
96 -9.6735 2.00000
97 -9.6555 2.00000
98 -9.6198 2.00000
99 -9.5706 2.00000
100 -9.5449 2.00000
101 -9.5024 2.00000
102 -9.4597 2.00000
103 -9.4472 2.00000
104 -9.3883 2.00000
105 -9.3554 2.00000
106 -9.3202 2.00000
107 -9.2603 2.00000
108 -9.2158 2.00000
109 -9.1893 2.00000
110 -9.1707 2.00000
111 -9.1219 2.00000
112 -9.0524 2.00000
113 -9.0457 2.00000
114 -9.0274 2.00000
115 -9.0149 2.00000
116 -8.8997 2.00000
117 -8.8584 2.00000
118 -8.8130 2.00000
119 -8.7710 2.00000
120 -8.7291 2.00000
121 -8.7111 2.00000
122 -8.6697 2.00000
123 -8.6442 2.00000
124 -8.6288 2.00000
125 -8.5613 2.00000
126 -8.5427 2.00000
127 -8.4790 2.00000
128 -8.4398 2.00000
129 -8.4251 2.00000
130 -8.3729 2.00000
131 -8.3569 2.00000
132 -8.3155 2.00000
133 -8.2720 2.00000
134 -8.2139 2.00000
135 -8.1896 2.00000
136 -8.1615 2.00000
137 -8.1242 2.00000
138 -8.0519 2.00000
139 -8.0247 2.00000
140 -7.9692 2.00000
141 -7.9538 2.00000
142 -7.9190 2.00000
143 -7.8912 2.00000
144 -7.8602 2.00000
145 -7.8397 2.00000
146 -7.7965 2.00000
147 -7.7742 2.00000
148 -7.7113 2.00000
149 -7.6642 2.00000
150 -7.5953 2.00000
151 -7.5728 2.00000
152 -7.5491 2.00000
153 -7.5104 2.00000
154 -7.4779 2.00000
155 -7.4507 2.00000
156 -7.3848 2.00000
157 -7.3675 2.00000
158 -7.3321 2.00000
159 -7.3157 2.00000
160 -7.2747 2.00000
161 -7.2487 2.00000
162 -7.2170 2.00000
163 -7.1736 2.00000
164 -7.1352 2.00000
165 -7.1017 2.00000
166 -7.0864 2.00000
167 -7.0709 2.00000
168 -7.0429 2.00000
169 -7.0117 2.00000
170 -6.9799 2.00000
171 -6.9313 2.00000
172 -6.8778 2.00000
173 -6.8664 2.00000
174 -6.8485 2.00000
175 -6.8327 2.00000
176 -6.8255 2.00000
177 -6.8190 2.00000
178 -6.7731 2.00000
179 -6.7281 2.00000
180 -6.6917 2.00000
181 -6.6281 2.00000
182 -6.6046 2.00000
183 -6.5906 2.00000
184 -6.5462 2.00000
185 -6.5185 2.00000
186 -6.4999 2.00000
187 -6.4351 2.00000
188 -6.4176 2.00000
189 -6.3397 2.00000
190 -6.3015 2.00000
191 -6.2693 2.00000
192 -6.2404 2.00000
193 -6.2309 2.00000
194 -6.2090 2.00000
195 -6.1315 2.00000
196 -6.0882 2.00000
197 -6.0644 2.00000
198 -6.0241 2.00000
199 -6.0031 2.00000
200 -5.9939 2.00000
201 -5.9580 2.00000
202 -5.9402 2.00000
203 -5.8846 2.00000
204 -5.8740 2.00000
205 -5.8494 2.00000
206 -5.8391 2.00000
207 -5.8119 2.00000
208 -5.7903 2.00000
209 -5.7434 2.00000
210 -5.7320 2.00000
211 -5.6943 2.00000
212 -5.6686 2.00000
213 -5.6380 2.00000
214 -5.6060 2.00000
215 -5.5664 2.00000
216 -5.5367 2.00000
217 -5.5020 2.00000
218 -5.4691 2.00000
219 -5.4142 2.00000
220 -5.3949 2.00000
221 -5.3418 2.00000
222 -5.2447 2.00000
223 -5.1353 2.00000
224 -5.0319 2.00000
225 -5.0041 2.00000
226 -4.9759 2.00000
227 -4.8355 2.00000
228 -4.7318 2.00000
229 -4.7038 2.00000
230 -4.6871 2.00000
231 -4.6524 2.00000
232 -4.6072 2.00000
233 -4.5718 2.00000
234 -4.5224 2.00000
235 -4.4929 2.00000
236 -4.4702 2.00000
237 -4.4536 2.00000
238 -4.4283 2.00000
239 -4.3599 2.00000
240 -4.3497 2.00000
241 -4.3075 2.00000
242 -4.2689 2.00000
243 -4.2469 2.00000
244 -4.2135 2.00000
245 -4.1845 2.00000
246 -4.1512 2.00000
247 -4.1157 2.00000
248 -4.0651 2.00000
249 -4.0485 2.00000
250 -4.0048 2.00000
251 -3.9856 2.00000
252 -3.9370 2.00000
253 -3.8740 2.00000
254 -3.8006 2.00000
255 -3.6788 2.00000
256 -3.6086 2.00000
257 -3.5441 2.00000
258 -3.5086 2.00000
259 -3.4472 2.00000
260 -3.4421 2.00000
261 -3.3857 2.00000
262 -3.2912 2.00000
263 -3.2135 2.00000
264 -3.1577 2.00000
265 -3.0822 2.00000
266 -2.9925 2.00000
267 -2.9251 2.00000
268 -2.8560 2.00000
269 -2.8185 2.00000
270 -2.7943 2.00000
271 -2.7283 2.00003
272 -2.7105 2.00006
273 -2.6629 2.00023
274 -2.6305 2.00054
275 -2.5878 2.00155
276 -2.5573 2.00307
277 -2.5254 2.00593
278 -2.5065 2.00852
279 -2.4660 2.01709
280 -2.4479 2.02252
281 -2.4362 2.02660
282 -2.4000 2.04159
283 -2.3672 2.05662
284 -2.3400 2.06691
285 -2.3140 2.07091
286 -2.2882 2.06426
287 -2.2784 2.05781
288 -2.2154 1.93750
289 -2.1205 1.41132
290 -2.0865 1.13756
291 -1.9758 0.29143
292 -1.8500 -0.06536
293 -1.8055 -0.06832
294 -1.7051 -0.02697
295 -1.6441 -0.01027
296 -1.5956 -0.00402
297 -1.5635 -0.00200
298 -1.5077 -0.00051
299 -1.4803 -0.00025
300 -1.3604 -0.00001
301 -1.2934 -0.00000
302 -1.2247 -0.00000
303 -1.1610 -0.00000
304 -1.1443 -0.00000
305 -1.0711 -0.00000
306 -0.9950 -0.00000
307 -0.9379 -0.00000
308 -0.8909 -0.00000
309 -0.8762 -0.00000
310 -0.7843 -0.00000
311 -0.7641 -0.00000
312 -0.7287 -0.00000
313 -0.6648 -0.00000
314 -0.5568 -0.00000
315 -0.4723 -0.00000
316 -0.4206 -0.00000
317 -0.3839 -0.00000
318 -0.3328 -0.00000
319 -0.2884 -0.00000
320 -0.2599 -0.00000
321 -0.2286 -0.00000
322 -0.1576 -0.00000
323 -0.1167 -0.00000
324 -0.0493 -0.00000
325 0.0909 -0.00000
326 0.1389 -0.00000
327 0.1683 -0.00000
328 0.1952 -0.00000
329 0.2385 -0.00000
330 0.2549 -0.00000
331 0.2854 -0.00000
332 0.3029 -0.00000
333 0.3478 -0.00000
334 0.3948 -0.00000
335 0.4168 -0.00000
336 0.4632 -0.00000
337 0.4893 -0.00000
338 0.5424 -0.00000
339 0.5551 -0.00000
340 0.6066 -0.00000
341 0.6414 -0.00000
342 0.6954 -0.00000
343 0.7121 -0.00000
344 0.7363 -0.00000
345 0.7718 -0.00000
346 0.8427 -0.00000
347 0.8702 -0.00000
348 0.9250 -0.00000
349 0.9832 -0.00000
350 0.9941 -0.00000
351 1.0183 -0.00000
352 1.0671 -0.00000
353 1.0949 -0.00000
354 1.1481 -0.00000
355 1.1790 -0.00000
356 1.2019 -0.00000
357 1.2394 -0.00000
358 1.2497 -0.00000
359 1.2864 -0.00000
360 1.3338 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0644 2.00000
2 -23.9864 2.00000
3 -23.8516 2.00000
4 -23.7300 2.00000
5 -23.7067 2.00000
6 -23.6954 2.00000
7 -23.6332 2.00000
8 -23.5873 2.00000
9 -23.5354 2.00000
10 -23.4985 2.00000
11 -23.3618 2.00000
12 -23.2779 2.00000
13 -23.0378 2.00000
14 -23.0221 2.00000
15 -22.9170 2.00000
16 -22.8474 2.00000
17 -22.7838 2.00000
18 -22.6287 2.00000
19 -22.5575 2.00000
20 -22.4877 2.00000
21 -22.3964 2.00000
22 -22.3806 2.00000
23 -22.3035 2.00000
24 -22.0384 2.00000
25 -21.9612 2.00000
26 -21.8104 2.00000
27 -21.7605 2.00000
28 -21.6175 2.00000
29 -21.5390 2.00000
30 -21.4674 2.00000
31 -21.3494 2.00000
32 -21.1322 2.00000
33 -21.0619 2.00000
34 -21.0260 2.00000
35 -20.9997 2.00000
36 -20.9951 2.00000
37 -20.8660 2.00000
38 -16.9409 2.00000
39 -14.8190 2.00000
40 -14.4273 2.00000
41 -13.1371 2.00000
42 -13.0708 2.00000
43 -12.9321 2.00000
44 -12.8101 2.00000
45 -12.7619 2.00000
46 -12.7051 2.00000
47 -12.6298 2.00000
48 -12.4827 2.00000
49 -12.3345 2.00000
50 -12.2798 2.00000
51 -12.2219 2.00000
52 -12.1688 2.00000
53 -12.1232 2.00000
54 -12.0059 2.00000
55 -11.9602 2.00000
56 -11.9192 2.00000
57 -11.8470 2.00000
58 -11.7631 2.00000
59 -11.7132 2.00000
60 -11.6269 2.00000
61 -11.6011 2.00000
62 -11.5598 2.00000
63 -11.5171 2.00000
64 -11.4548 2.00000
65 -11.3888 2.00000
66 -11.3296 2.00000
67 -11.2411 2.00000
68 -11.1669 2.00000
69 -11.1527 2.00000
70 -11.0638 2.00000
71 -10.9849 2.00000
72 -10.9227 2.00000
73 -10.8482 2.00000
74 -10.8131 2.00000
75 -10.7470 2.00000
76 -10.6481 2.00000
77 -10.5829 2.00000
78 -10.4733 2.00000
79 -10.3996 2.00000
80 -10.3349 2.00000
81 -10.3177 2.00000
82 -10.2592 2.00000
83 -10.2167 2.00000
84 -10.1812 2.00000
85 -10.1608 2.00000
86 -10.1049 2.00000
87 -10.0885 2.00000
88 -10.0522 2.00000
89 -10.0099 2.00000
90 -9.9610 2.00000
91 -9.8957 2.00000
92 -9.8781 2.00000
93 -9.8381 2.00000
94 -9.7929 2.00000
95 -9.7429 2.00000
96 -9.7066 2.00000
97 -9.6386 2.00000
98 -9.6102 2.00000
99 -9.5783 2.00000
100 -9.5542 2.00000
101 -9.5262 2.00000
102 -9.5112 2.00000
103 -9.4700 2.00000
104 -9.3879 2.00000
105 -9.3623 2.00000
106 -9.3093 2.00000
107 -9.2869 2.00000
108 -9.2280 2.00000
109 -9.1855 2.00000
110 -9.1572 2.00000
111 -9.1271 2.00000
112 -9.1020 2.00000
113 -9.0637 2.00000
114 -9.0175 2.00000
115 -8.9972 2.00000
116 -8.9373 2.00000
117 -8.8675 2.00000
118 -8.8132 2.00000
119 -8.7676 2.00000
120 -8.7289 2.00000
121 -8.7169 2.00000
122 -8.6648 2.00000
123 -8.6489 2.00000
124 -8.6044 2.00000
125 -8.5497 2.00000
126 -8.5079 2.00000
127 -8.4916 2.00000
128 -8.4265 2.00000
129 -8.3938 2.00000
130 -8.3435 2.00000
131 -8.3262 2.00000
132 -8.2825 2.00000
133 -8.2202 2.00000
134 -8.1661 2.00000
135 -8.1404 2.00000
136 -8.1046 2.00000
137 -8.0626 2.00000
138 -8.0291 2.00000
139 -7.9870 2.00000
140 -7.9394 2.00000
141 -7.9023 2.00000
142 -7.8821 2.00000
143 -7.8624 2.00000
144 -7.8252 2.00000
145 -7.7953 2.00000
146 -7.7497 2.00000
147 -7.6788 2.00000
148 -7.6691 2.00000
149 -7.6394 2.00000
150 -7.5704 2.00000
151 -7.5496 2.00000
152 -7.5338 2.00000
153 -7.5057 2.00000
154 -7.4876 2.00000
155 -7.4358 2.00000
156 -7.4185 2.00000
157 -7.3788 2.00000
158 -7.3474 2.00000
159 -7.3242 2.00000
160 -7.2932 2.00000
161 -7.2733 2.00000
162 -7.2322 2.00000
163 -7.2177 2.00000
164 -7.1945 2.00000
165 -7.1268 2.00000
166 -7.1172 2.00000
167 -7.0826 2.00000
168 -7.0435 2.00000
169 -7.0255 2.00000
170 -6.9843 2.00000
171 -6.9662 2.00000
172 -6.9135 2.00000
173 -6.8708 2.00000
174 -6.8486 2.00000
175 -6.8327 2.00000
176 -6.8254 2.00000
177 -6.8209 2.00000
178 -6.8056 2.00000
179 -6.7546 2.00000
180 -6.7164 2.00000
181 -6.6728 2.00000
182 -6.6400 2.00000
183 -6.6195 2.00000
184 -6.5911 2.00000
185 -6.5537 2.00000
186 -6.5298 2.00000
187 -6.4884 2.00000
188 -6.4470 2.00000
189 -6.3640 2.00000
190 -6.3326 2.00000
191 -6.2864 2.00000
192 -6.2763 2.00000
193 -6.2515 2.00000
194 -6.2265 2.00000
195 -6.1542 2.00000
196 -6.1278 2.00000
197 -6.0871 2.00000
198 -6.0670 2.00000
199 -6.0354 2.00000
200 -6.0027 2.00000
201 -5.9638 2.00000
202 -5.9210 2.00000
203 -5.9100 2.00000
204 -5.8922 2.00000
205 -5.8370 2.00000
206 -5.8168 2.00000
207 -5.8021 2.00000
208 -5.7766 2.00000
209 -5.7524 2.00000
210 -5.7349 2.00000
211 -5.6666 2.00000
212 -5.6537 2.00000
213 -5.6353 2.00000
214 -5.5317 2.00000
215 -5.5082 2.00000
216 -5.4774 2.00000
217 -5.4638 2.00000
218 -5.4126 2.00000
219 -5.3579 2.00000
220 -5.2730 2.00000
221 -5.2218 2.00000
222 -5.1857 2.00000
223 -5.1102 2.00000
224 -5.0852 2.00000
225 -5.0100 2.00000
226 -4.9987 2.00000
227 -4.9567 2.00000
228 -4.8974 2.00000
229 -4.8382 2.00000
230 -4.7572 2.00000
231 -4.7368 2.00000
232 -4.7082 2.00000
233 -4.6778 2.00000
234 -4.6292 2.00000
235 -4.5626 2.00000
236 -4.5211 2.00000
237 -4.4978 2.00000
238 -4.4335 2.00000
239 -4.4050 2.00000
240 -4.3408 2.00000
241 -4.3250 2.00000
242 -4.2870 2.00000
243 -4.1967 2.00000
244 -4.1665 2.00000
245 -4.1241 2.00000
246 -4.0904 2.00000
247 -4.0516 2.00000
248 -4.0031 2.00000
249 -3.9767 2.00000
250 -3.9503 2.00000
251 -3.8643 2.00000
252 -3.8280 2.00000
253 -3.7450 2.00000
254 -3.6707 2.00000
255 -3.6489 2.00000
256 -3.5463 2.00000
257 -3.4935 2.00000
258 -3.4527 2.00000
259 -3.4063 2.00000
260 -3.3847 2.00000
261 -3.3298 2.00000
262 -3.2927 2.00000
263 -3.2339 2.00000
264 -3.1697 2.00000
265 -3.0783 2.00000
266 -3.0474 2.00000
267 -2.9855 2.00000
268 -2.9276 2.00000
269 -2.8742 2.00000
270 -2.8286 2.00000
271 -2.7742 2.00001
272 -2.7010 2.00008
273 -2.6680 2.00020
274 -2.6512 2.00031
275 -2.6006 2.00114
276 -2.5670 2.00248
277 -2.5432 2.00414
278 -2.5066 2.00849
279 -2.4591 2.01902
280 -2.4480 2.02247
281 -2.4257 2.03059
282 -2.3682 2.05616
283 -2.3309 2.06919
284 -2.2910 2.06570
285 -2.2659 2.04552
286 -2.1951 1.86156
287 -2.1703 1.74099
288 -2.1440 1.58031
289 -2.0598 0.91255
290 -2.0415 0.76061
291 -2.0020 0.45903
292 -1.9914 0.38729
293 -1.9423 0.12626
294 -1.8463 -0.06698
295 -1.6883 -0.02120
296 -1.6612 -0.01380
297 -1.5680 -0.00221
298 -1.5122 -0.00058
299 -1.4043 -0.00003
300 -1.3766 -0.00001
301 -1.3211 -0.00000
302 -1.2773 -0.00000
303 -1.2350 -0.00000
304 -1.1786 -0.00000
305 -1.1384 -0.00000
306 -1.1085 -0.00000
307 -1.0335 -0.00000
308 -0.8932 -0.00000
309 -0.8157 -0.00000
310 -0.8043 -0.00000
311 -0.6882 -0.00000
312 -0.6710 -0.00000
313 -0.5817 -0.00000
314 -0.5117 -0.00000
315 -0.4601 -0.00000
316 -0.3569 -0.00000
317 -0.3203 -0.00000
318 -0.2721 -0.00000
319 -0.2486 -0.00000
320 -0.1910 -0.00000
321 -0.1061 -0.00000
322 -0.0992 -0.00000
323 -0.0384 -0.00000
324 -0.0074 -0.00000
325 0.0520 -0.00000
326 0.1153 -0.00000
327 0.1446 -0.00000
328 0.2020 -0.00000
329 0.2403 -0.00000
330 0.2514 -0.00000
331 0.3261 -0.00000
332 0.3456 -0.00000
333 0.3683 -0.00000
334 0.4024 -0.00000
335 0.4463 -0.00000
336 0.5032 -0.00000
337 0.5535 -0.00000
338 0.5647 -0.00000
339 0.5768 -0.00000
340 0.6255 -0.00000
341 0.6488 -0.00000
342 0.6686 -0.00000
343 0.7136 -0.00000
344 0.7215 -0.00000
345 0.7535 -0.00000
346 0.8234 -0.00000
347 0.8501 -0.00000
348 0.8858 -0.00000
349 0.9197 -0.00000
350 0.9524 -0.00000
351 0.9859 -0.00000
352 1.0167 -0.00000
353 1.0594 -0.00000
354 1.0780 -0.00000
355 1.1387 -0.00000
356 1.1556 -0.00000
357 1.1900 -0.00000
358 1.2144 -0.00000
359 1.2453 -0.00000
360 1.3447 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0644 2.00000
2 -23.9863 2.00000
3 -23.8515 2.00000
4 -23.7294 2.00000
5 -23.7176 2.00000
6 -23.6767 2.00000
7 -23.6439 2.00000
8 -23.5858 2.00000
9 -23.5399 2.00000
10 -23.4919 2.00000
11 -23.3632 2.00000
12 -23.2787 2.00000
13 -23.0361 2.00000
14 -23.0232 2.00000
15 -22.9170 2.00000
16 -22.8465 2.00000
17 -22.7855 2.00000
18 -22.6269 2.00000
19 -22.5591 2.00000
20 -22.4873 2.00000
21 -22.3962 2.00000
22 -22.3808 2.00000
23 -22.3036 2.00000
24 -22.0384 2.00000
25 -21.9612 2.00000
26 -21.8105 2.00000
27 -21.7605 2.00000
28 -21.6175 2.00000
29 -21.5390 2.00000
30 -21.4674 2.00000
31 -21.3494 2.00000
32 -21.1322 2.00000
33 -21.0619 2.00000
34 -21.0260 2.00000
35 -20.9997 2.00000
36 -20.9952 2.00000
37 -20.8660 2.00000
38 -16.9410 2.00000
39 -14.8190 2.00000
40 -14.4273 2.00000
41 -13.1560 2.00000
42 -13.0137 2.00000
43 -12.9456 2.00000
44 -12.8627 2.00000
45 -12.8039 2.00000
46 -12.6688 2.00000
47 -12.5560 2.00000
48 -12.4606 2.00000
49 -12.3997 2.00000
50 -12.3088 2.00000
51 -12.2149 2.00000
52 -12.1679 2.00000
53 -12.0976 2.00000
54 -12.0056 2.00000
55 -11.9471 2.00000
56 -11.9006 2.00000
57 -11.8597 2.00000
58 -11.7916 2.00000
59 -11.7324 2.00000
60 -11.6713 2.00000
61 -11.5838 2.00000
62 -11.5318 2.00000
63 -11.4851 2.00000
64 -11.4092 2.00000
65 -11.3642 2.00000
66 -11.3412 2.00000
67 -11.2619 2.00000
68 -11.2106 2.00000
69 -11.1604 2.00000
70 -11.1271 2.00000
71 -11.0160 2.00000
72 -10.9056 2.00000
73 -10.8007 2.00000
74 -10.7479 2.00000
75 -10.6699 2.00000
76 -10.6274 2.00000
77 -10.5762 2.00000
78 -10.5515 2.00000
79 -10.4331 2.00000
80 -10.3497 2.00000
81 -10.3351 2.00000
82 -10.2569 2.00000
83 -10.2351 2.00000
84 -10.2016 2.00000
85 -10.1612 2.00000
86 -10.1304 2.00000
87 -10.0837 2.00000
88 -10.0629 2.00000
89 -10.0030 2.00000
90 -9.9353 2.00000
91 -9.8961 2.00000
92 -9.8545 2.00000
93 -9.8231 2.00000
94 -9.7774 2.00000
95 -9.7624 2.00000
96 -9.7001 2.00000
97 -9.6391 2.00000
98 -9.6106 2.00000
99 -9.5892 2.00000
100 -9.5438 2.00000
101 -9.4979 2.00000
102 -9.4832 2.00000
103 -9.4574 2.00000
104 -9.4187 2.00000
105 -9.3729 2.00000
106 -9.3114 2.00000
107 -9.2734 2.00000
108 -9.2462 2.00000
109 -9.1999 2.00000
110 -9.1759 2.00000
111 -9.1263 2.00000
112 -9.0817 2.00000
113 -9.0476 2.00000
114 -9.0180 2.00000
115 -8.9600 2.00000
116 -8.9346 2.00000
117 -8.8935 2.00000
118 -8.8359 2.00000
119 -8.7858 2.00000
120 -8.7359 2.00000
121 -8.7090 2.00000
122 -8.6682 2.00000
123 -8.6551 2.00000
124 -8.6078 2.00000
125 -8.5789 2.00000
126 -8.4878 2.00000
127 -8.4732 2.00000
128 -8.4262 2.00000
129 -8.3712 2.00000
130 -8.3560 2.00000
131 -8.3130 2.00000
132 -8.2704 2.00000
133 -8.2334 2.00000
134 -8.1708 2.00000
135 -8.1551 2.00000
136 -8.1093 2.00000
137 -8.0698 2.00000
138 -8.0221 2.00000
139 -7.9844 2.00000
140 -7.9343 2.00000
141 -7.9136 2.00000
142 -7.8692 2.00000
143 -7.8541 2.00000
144 -7.8139 2.00000
145 -7.7780 2.00000
146 -7.7706 2.00000
147 -7.7137 2.00000
148 -7.6721 2.00000
149 -7.6161 2.00000
150 -7.5743 2.00000
151 -7.5467 2.00000
152 -7.5376 2.00000
153 -7.5081 2.00000
154 -7.4840 2.00000
155 -7.4413 2.00000
156 -7.3991 2.00000
157 -7.3632 2.00000
158 -7.3393 2.00000
159 -7.3209 2.00000
160 -7.3064 2.00000
161 -7.2710 2.00000
162 -7.2413 2.00000
163 -7.2212 2.00000
164 -7.1777 2.00000
165 -7.1529 2.00000
166 -7.1024 2.00000
167 -7.0800 2.00000
168 -7.0544 2.00000
169 -7.0228 2.00000
170 -6.9990 2.00000
171 -6.9702 2.00000
172 -6.9161 2.00000
173 -6.8927 2.00000
174 -6.8486 2.00000
175 -6.8349 2.00000
176 -6.8327 2.00000
177 -6.8254 2.00000
178 -6.7745 2.00000
179 -6.7475 2.00000
180 -6.6916 2.00000
181 -6.6686 2.00000
182 -6.6485 2.00000
183 -6.6025 2.00000
184 -6.5814 2.00000
185 -6.5583 2.00000
186 -6.5300 2.00000
187 -6.5137 2.00000
188 -6.4438 2.00000
189 -6.3895 2.00000
190 -6.3275 2.00000
191 -6.2997 2.00000
192 -6.2935 2.00000
193 -6.2520 2.00000
194 -6.2163 2.00000
195 -6.1366 2.00000
196 -6.1182 2.00000
197 -6.0929 2.00000
198 -6.0733 2.00000
199 -6.0235 2.00000
200 -5.9874 2.00000
201 -5.9570 2.00000
202 -5.9254 2.00000
203 -5.9055 2.00000
204 -5.8984 2.00000
205 -5.8428 2.00000
206 -5.8275 2.00000
207 -5.8063 2.00000
208 -5.7619 2.00000
209 -5.7523 2.00000
210 -5.7280 2.00000
211 -5.6820 2.00000
212 -5.6584 2.00000
213 -5.6327 2.00000
214 -5.5565 2.00000
215 -5.5150 2.00000
216 -5.4800 2.00000
217 -5.4665 2.00000
218 -5.4171 2.00000
219 -5.3436 2.00000
220 -5.2618 2.00000
221 -5.2204 2.00000
222 -5.1555 2.00000
223 -5.1050 2.00000
224 -5.0408 2.00000
225 -5.0196 2.00000
226 -5.0014 2.00000
227 -4.9759 2.00000
228 -4.8581 2.00000
229 -4.8305 2.00000
230 -4.7784 2.00000
231 -4.7522 2.00000
232 -4.6897 2.00000
233 -4.6564 2.00000
234 -4.6121 2.00000
235 -4.5845 2.00000
236 -4.5610 2.00000
237 -4.4901 2.00000
238 -4.4672 2.00000
239 -4.4219 2.00000
240 -4.3975 2.00000
241 -4.3438 2.00000
242 -4.2861 2.00000
243 -4.2688 2.00000
244 -4.1488 2.00000
245 -4.1194 2.00000
246 -4.0982 2.00000
247 -4.0351 2.00000
248 -3.9906 2.00000
249 -3.9393 2.00000
250 -3.8878 2.00000
251 -3.8561 2.00000
252 -3.7731 2.00000
253 -3.7279 2.00000
254 -3.7183 2.00000
255 -3.6141 2.00000
256 -3.5387 2.00000
257 -3.4869 2.00000
258 -3.4773 2.00000
259 -3.4041 2.00000
260 -3.3932 2.00000
261 -3.3563 2.00000
262 -3.3361 2.00000
263 -3.2025 2.00000
264 -3.1434 2.00000
265 -3.1032 2.00000
266 -3.0231 2.00000
267 -2.9812 2.00000
268 -2.9602 2.00000
269 -2.8678 2.00000
270 -2.8106 2.00000
271 -2.7711 2.00001
272 -2.7051 2.00007
273 -2.6785 2.00015
274 -2.6532 2.00030
275 -2.6136 2.00083
276 -2.5884 2.00153
277 -2.5533 2.00335
278 -2.5156 2.00717
279 -2.4835 2.01280
280 -2.4522 2.02114
281 -2.3718 2.05457
282 -2.3591 2.06004
283 -2.3122 2.07085
284 -2.2790 2.05826
285 -2.2583 2.03565
286 -2.2286 1.97617
287 -2.2046 1.89955
288 -2.1221 1.42339
289 -2.1001 1.25063
290 -2.0440 0.78108
291 -1.9706 0.26208
292 -1.9123 0.02558
293 -1.8676 -0.05278
294 -1.8207 -0.07076
295 -1.7531 -0.04750
296 -1.6982 -0.02451
297 -1.6015 -0.00453
298 -1.5602 -0.00185
299 -1.4581 -0.00013
300 -1.4142 -0.00004
301 -1.3769 -0.00001
302 -1.2656 -0.00000
303 -1.2085 -0.00000
304 -1.1819 -0.00000
305 -1.0763 -0.00000
306 -1.0509 -0.00000
307 -0.9918 -0.00000
308 -0.9016 -0.00000
309 -0.8306 -0.00000
310 -0.7949 -0.00000
311 -0.6760 -0.00000
312 -0.6396 -0.00000
313 -0.5812 -0.00000
314 -0.5354 -0.00000
315 -0.4270 -0.00000
316 -0.3838 -0.00000
317 -0.3496 -0.00000
318 -0.2567 -0.00000
319 -0.2413 -0.00000
320 -0.1663 -0.00000
321 -0.1544 -0.00000
322 -0.0997 -0.00000
323 -0.0388 -0.00000
324 0.0281 -0.00000
325 0.0792 -0.00000
326 0.1528 -0.00000
327 0.1674 -0.00000
328 0.1795 -0.00000
329 0.2059 -0.00000
330 0.2207 -0.00000
331 0.2872 -0.00000
332 0.3266 -0.00000
333 0.3866 -0.00000
334 0.4059 -0.00000
335 0.4193 -0.00000
336 0.4768 -0.00000
337 0.5079 -0.00000
338 0.5455 -0.00000
339 0.5836 -0.00000
340 0.6533 -0.00000
341 0.6763 -0.00000
342 0.6926 -0.00000
343 0.7216 -0.00000
344 0.7460 -0.00000
345 0.7903 -0.00000
346 0.8276 -0.00000
347 0.8374 -0.00000
348 0.8700 -0.00000
349 0.9351 -0.00000
350 0.9565 -0.00000
351 0.9924 -0.00000
352 1.0098 -0.00000
353 1.0574 -0.00000
354 1.0819 -0.00000
355 1.1092 -0.00000
356 1.1254 -0.00000
357 1.1885 -0.00000
358 1.2553 -0.00000
359 1.2809 -0.00000
360 1.3060 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.492 27.201 0.003 0.020 0.002 0.006 0.038 0.004
27.201 37.965 0.004 0.028 0.003 0.008 0.053 0.006
0.003 0.004 4.331 0.000 -0.002 8.080 0.001 -0.004
0.020 0.028 0.000 4.330 0.000 0.001 8.077 0.000
0.002 0.003 -0.002 0.000 4.327 -0.004 0.000 8.072
0.006 0.008 8.080 0.001 -0.004 15.082 0.001 -0.007
0.038 0.053 0.001 8.077 0.000 0.001 15.077 0.001
0.004 0.006 -0.004 0.000 8.072 -0.007 0.001 15.067
total augmentation occupancy for first ion, spin component: 1
7.477 -3.535 -1.199 2.098 0.068 0.460 -0.813 -0.027
-3.535 1.982 0.805 -1.592 -0.029 -0.276 0.551 0.015
-1.199 0.805 3.151 -0.488 -0.581 -0.907 0.157 0.294
2.098 -1.592 -0.488 4.148 -0.276 0.149 -1.226 0.122
0.068 -0.029 -0.581 -0.276 3.482 0.296 0.125 -0.898
0.460 -0.276 -0.907 0.149 0.296 0.285 -0.052 -0.117
-0.813 0.551 0.157 -1.226 0.125 -0.052 0.386 -0.046
-0.027 0.015 0.294 0.122 -0.898 -0.117 -0.046 0.260
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 181592.44107180323.81259************ -113.31868 -19.67968 50.66714
Hartree185951.66186184977.32454************ -136.85300 -17.37083 94.80357
E(xc) -2231.84615 -2227.64683 -2228.29207 -1.70626 0.06086 0.11299
Local ************************364904.82797 194.20653 42.76479 -155.76270
n-local 2008.51876 1882.69638 1931.61981 41.24492 -3.01238 -4.03596
augment -164.66798 -151.77784 -168.40683 -4.88102 0.59011 0.91613
Kinetic 7485.49755 7392.12924 7448.57255 31.96398 3.75807 22.42212
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3737714 -26.8193500 8.0664855 10.6564713 7.1109254 9.1232858
in kB -2.1176455 -5.4747568 1.6466486 2.1753543 1.4515858 1.8623781
external PRESSURE = -1.9819179 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.519E+01 -.580E+02 0.184E+03 0.504E+01 0.564E+02 -.190E+03 -.736E+00 0.114E+01 0.479E+01 0.309E-04 -.157E-03 0.323E-03
-.249E+02 0.130E+02 0.157E+03 0.243E+02 -.131E+02 -.165E+03 -.164E+00 0.764E-01 0.755E+01 0.138E-04 -.241E-03 0.160E-03
0.236E+01 -.500E+01 0.409E+03 -.230E+01 0.500E+01 -.410E+03 -.231E-01 -.598E-01 0.167E+01 -.466E-04 -.356E-03 0.116E-03
0.305E+01 -.333E+01 0.411E+03 -.309E+01 0.353E+01 -.412E+03 0.110E+00 -.371E-01 0.136E+01 -.149E-04 -.303E-03 0.155E-03
0.962E+00 0.399E+01 0.293E+03 -.133E+00 -.366E+01 -.292E+03 -.452E+00 -.774E+00 -.223E+00 0.681E-05 -.163E-03 0.271E-03
0.124E+02 -.171E+02 0.162E+03 -.135E+02 0.197E+02 -.170E+03 0.157E+01 -.420E+01 0.706E+01 -.801E-05 -.297E-03 0.148E-03
0.158E+01 -.309E+01 0.518E+03 -.169E+01 0.316E+01 -.520E+03 0.122E+00 -.809E-01 0.255E+01 -.113E-04 -.335E-03 -.321E-04
0.232E+02 -.576E+02 0.186E+03 -.229E+02 0.573E+02 -.193E+03 0.400E+00 -.498E+00 0.656E+01 0.215E-04 -.309E-03 0.253E-03
-.658E+01 -.240E+01 0.424E+03 0.661E+01 0.218E+01 -.426E+03 0.149E+00 0.330E+00 0.158E+01 0.298E-04 0.706E-04 0.129E-03
0.432E+01 -.327E+01 0.415E+03 -.424E+01 0.316E+01 -.417E+03 -.433E-01 0.140E+00 0.127E+01 -.496E-04 -.675E-04 0.979E-04
-.151E+01 -.100E+02 0.291E+03 0.198E+00 0.934E+01 -.291E+03 0.117E+01 0.439E+00 0.470E-01 -.439E-04 -.244E-03 0.108E-03
-.287E+00 -.620E+01 0.184E+03 0.751E+00 0.499E+01 -.189E+03 -.112E+01 0.140E+01 0.412E+01 -.676E-04 0.192E-03 0.104E-03
-.137E+01 -.243E+01 0.522E+03 0.161E+01 0.211E+01 -.525E+03 -.180E+00 0.229E+00 0.247E+01 -.233E-04 0.433E-04 0.631E-04
-.190E+02 0.233E+02 0.232E+03 0.198E+02 -.237E+02 -.239E+03 -.205E+01 0.234E+00 0.707E+01 -.381E-04 0.225E-03 0.831E-04
-.482E+01 0.617E+01 0.425E+03 0.474E+01 -.617E+01 -.426E+03 -.893E-01 -.180E+00 0.790E+00 0.888E-05 0.322E-03 0.228E-03
-.586E+01 0.377E+01 0.413E+03 0.611E+01 -.393E+01 -.414E+03 -.363E+00 0.707E-01 0.114E+01 -.283E-04 0.330E-03 0.226E-03
-.193E+02 0.593E+01 0.303E+03 0.186E+02 -.625E+01 -.302E+03 0.715E+00 0.452E+00 -.281E+00 -.114E-04 0.225E-03 0.179E-03
-.552E+02 0.166E+02 0.198E+03 0.536E+02 -.167E+02 -.202E+03 0.136E+01 -.368E+00 0.334E+01 -.913E-05 0.246E-03 0.237E-03
-.354E+01 0.362E+01 0.524E+03 0.354E+01 -.392E+01 -.526E+03 -.365E-01 0.282E+00 0.232E+01 -.296E-04 0.346E-03 0.306E-04
-.102E+02 0.454E+02 0.164E+03 0.114E+02 -.463E+02 -.174E+03 -.159E+01 0.247E+01 0.114E+02 0.823E-05 0.132E-03 0.231E-03
0.214E+00 0.299E+01 0.413E+03 -.196E+00 -.288E+01 -.414E+03 -.289E+00 -.391E+00 0.148E+01 0.338E-04 -.267E-04 0.260E-03
-.381E+01 0.738E+01 0.408E+03 0.383E+01 -.696E+01 -.409E+03 0.124E+00 -.297E+00 0.112E+01 -.790E-04 0.728E-04 0.309E-03
-.787E+01 0.207E+02 0.304E+03 0.806E+01 -.205E+02 -.302E+03 0.147E+00 -.534E+00 -.207E+01 -.125E-04 0.226E-03 0.331E-03
-.122E+01 0.383E+01 0.518E+03 0.124E+01 -.323E+01 -.521E+03 0.155E-01 -.651E+00 0.282E+01 -.405E-04 0.144E-04 -.399E-04
-.516E+01 -.594E+01 0.410E+03 0.527E+01 0.548E+01 -.412E+03 0.334E-01 0.490E+00 0.154E+01 -.480E-04 -.288E-03 0.248E-03
-.849E+01 -.106E+02 0.280E+03 0.775E+01 0.104E+02 -.281E+03 0.420E+00 0.896E+00 0.155E+01 -.243E-04 -.851E-04 0.354E-03
0.426E+01 0.419E+00 0.403E+03 -.414E+01 -.615E+00 -.404E+03 -.204E+00 0.175E+00 0.902E+00 0.361E-04 -.177E-03 0.286E-03
-.120E+02 -.279E+02 0.172E+03 0.129E+02 0.263E+02 -.178E+03 -.187E+01 0.226E+01 0.514E+01 -.114E-04 -.243E-03 0.167E-03
-.924E+00 -.196E+01 0.514E+03 0.118E+01 0.150E+01 -.516E+03 -.232E+00 0.412E+00 0.238E+01 0.275E-04 -.292E-03 -.918E-05
0.363E+02 -.234E+02 0.164E+03 -.341E+02 0.232E+02 -.173E+03 -.163E+01 0.845E+00 0.923E+01 0.127E-04 -.204E-03 0.199E-03
-.482E+00 -.328E+01 0.518E+03 0.608E+00 0.320E+01 -.522E+03 -.152E+00 0.888E-01 0.291E+01 -.390E-04 -.309E-03 -.253E-04
0.155E+01 -.999E+01 0.427E+03 -.151E+01 0.974E+01 -.429E+03 -.127E-01 0.146E+00 0.148E+01 -.224E-05 -.189E-03 0.850E-04
0.815E+01 -.209E+02 0.295E+03 -.817E+01 0.208E+02 -.295E+03 -.185E+00 0.393E+00 0.118E+01 -.303E-05 -.274E-03 0.131E-03
-.610E+01 -.104E+02 0.413E+03 0.606E+01 0.102E+02 -.414E+03 0.174E-01 0.132E+00 0.882E+00 0.493E-04 -.290E-03 0.985E-04
-.143E+02 -.898E+01 0.297E+03 0.131E+02 0.851E+01 -.296E+03 0.117E+01 0.387E+00 -.780E+00 0.215E-04 -.306E-03 0.197E-03
-.554E+01 -.202E+02 0.204E+03 0.612E+01 0.193E+02 -.209E+03 -.751E+00 0.411E+00 0.438E+01 0.120E-03 -.178E-03 0.154E-03
-.156E+01 -.671E+01 0.524E+03 0.166E+01 0.621E+01 -.527E+03 -.858E-01 0.506E+00 0.272E+01 0.139E-04 -.227E-03 0.144E-04
0.869E+01 0.359E+02 0.201E+03 -.107E+02 -.348E+02 -.208E+03 0.177E+01 0.448E-01 0.740E+01 -.199E-04 0.143E-03 0.786E-04
0.340E+01 -.367E+01 0.525E+03 -.343E+01 0.358E+01 -.528E+03 0.102E-01 0.148E+00 0.267E+01 -.210E-04 -.112E-03 0.172E-04
0.524E+01 0.368E+01 0.414E+03 -.535E+01 -.367E+01 -.415E+03 -.108E+00 -.180E+00 0.135E+01 0.891E-05 0.262E-03 0.187E-03
0.154E+02 0.715E+01 0.299E+03 -.136E+02 -.632E+01 -.298E+03 -.184E+01 -.655E+00 -.662E+00 -.395E-04 0.116E-03 0.132E-03
0.294E+01 0.254E+01 0.428E+03 -.297E+01 -.205E+01 -.429E+03 0.202E+00 -.342E+00 0.886E+00 0.341E-04 0.159E-03 0.137E-03
-.178E+01 0.233E+01 0.325E+03 0.129E+01 -.263E+01 -.324E+03 0.874E+00 -.500E+00 -.151E+01 0.617E-05 -.209E-04 0.114E-03
0.323E+02 -.320E+02 0.194E+03 -.332E+02 0.339E+02 -.198E+03 0.119E+01 -.469E+01 0.125E+01 0.967E-05 0.220E-03 0.174E-03
0.347E+01 0.174E+01 0.525E+03 -.341E+01 -.184E+01 -.528E+03 -.251E-01 0.662E-01 0.249E+01 0.113E-04 0.225E-03 0.279E-04
0.724E+01 -.213E+02 0.199E+03 -.754E+01 0.219E+02 -.203E+03 0.332E-01 -.883E+00 0.265E+01 0.779E-05 0.262E-03 0.167E-03
0.820E-01 0.219E+01 0.520E+03 -.173E+00 -.228E+01 -.522E+03 0.471E-01 0.174E+00 0.261E+01 -.131E-04 0.309E-03 0.553E-04
0.112E+01 0.696E+01 0.410E+03 -.112E+01 -.724E+01 -.412E+03 0.122E-01 0.367E+00 0.163E+01 0.572E-04 0.223E-03 0.334E-03
0.271E+01 0.142E+01 0.290E+03 -.177E+01 -.950E+00 -.290E+03 -.112E+01 0.226E+00 -.415E-01 -.422E-05 0.275E-03 0.317E-03
0.841E+01 0.728E+01 0.418E+03 -.842E+01 -.723E+01 -.419E+03 -.688E-02 -.603E-01 0.128E+01 0.162E-04 0.259E-03 0.259E-03
0.127E+02 -.739E+00 0.292E+03 -.129E+02 0.439E+00 -.292E+03 0.691E-03 0.315E+00 -.333E+00 0.593E-05 0.257E-03 0.253E-03
-.898E+01 -.775E+01 0.163E+03 0.788E+01 0.831E+01 -.170E+03 0.846E+00 -.967E+00 0.570E+01 -.386E-05 0.120E-03 0.220E-03
0.194E+01 0.402E+01 0.519E+03 -.198E+01 -.419E+01 -.521E+03 0.780E-01 0.658E-01 0.264E+01 0.422E-04 0.231E-03 0.106E-04
0.183E+02 0.346E+02 0.158E+03 -.170E+02 -.338E+02 -.164E+03 -.824E-01 -.107E+01 0.473E+01 -.321E-05 0.325E-05 0.284E-03
-.149E+01 0.436E+01 0.516E+03 0.155E+01 -.443E+01 -.519E+03 -.137E+00 0.153E+00 0.288E+01 -.298E-04 0.164E-03 0.135E-04
0.211E+01 0.138E+02 0.283E+03 -.262E+01 -.139E+02 -.282E+03 0.404E+00 -.126E+00 -.474E+00 0.216E-04 0.525E-04 0.383E-03
0.220E+01 0.163E+01 0.517E+03 -.232E+01 -.143E+01 -.519E+03 0.986E-01 -.178E+00 0.225E+01 0.452E-04 -.111E-03 -.299E-04
0.158E+02 -.628E+01 0.287E+03 -.140E+02 0.724E+01 -.287E+03 -.175E+01 -.339E+00 -.455E+00 0.914E-05 -.286E-03 0.225E-03
-.117E+01 -.538E+01 0.517E+03 0.101E+01 0.530E+01 -.520E+03 0.879E-01 0.107E+00 0.256E+01 0.276E-04 -.339E-03 0.125E-04
-.870E+01 -.248E+02 0.306E+03 0.802E+01 0.245E+02 -.305E+03 0.255E-01 0.127E+01 -.198E+00 0.466E-04 -.157E-03 0.115E-03
-.203E+01 -.751E+00 0.528E+03 0.210E+01 0.804E+00 -.531E+03 -.130E+00 -.306E-01 0.279E+01 0.263E-04 0.120E-03 0.481E-04
0.378E+01 0.758E+01 0.317E+03 -.268E+01 -.744E+01 -.317E+03 -.915E+00 -.117E+00 -.384E+00 0.179E-04 0.242E-03 0.212E-03
0.137E+01 0.521E+01 0.526E+03 -.134E+01 -.462E+01 -.529E+03 -.346E-01 -.517E+00 0.224E+01 0.842E-05 0.276E-03 -.111E-05
0.135E+02 0.129E+02 0.294E+03 -.116E+02 -.121E+02 -.294E+03 -.174E+01 -.795E+00 0.296E-01 -.265E-05 0.133E-03 0.328E-03
-.243E+02 0.373E+02 -.365E+03 0.275E+02 -.562E+02 0.376E+03 -.314E+01 0.192E+02 -.110E+02 0.505E-05 -.368E-03 0.225E-04
0.509E+02 -.197E+02 -.678E+03 -.715E+02 0.276E+02 0.684E+03 0.213E+02 -.787E+01 -.563E+01 -.602E-04 -.659E-04 -.563E-03
-.445E+02 0.452E+02 -.319E+03 0.565E+02 -.529E+02 0.330E+03 -.124E+02 0.795E+01 -.110E+02 -.778E-04 0.110E-03 0.115E-03
0.320E+02 0.621E+02 -.785E+02 -.350E+02 -.719E+02 0.747E+02 0.361E+01 0.944E+01 0.416E+01 0.109E-03 0.219E-03 0.172E-03
0.857E+01 0.783E+01 -.412E+03 -.846E+01 -.565E+01 0.427E+03 -.174E+00 -.202E+01 -.142E+02 -.592E-04 0.276E-03 0.478E-04
-.489E+02 0.889E+02 -.636E+03 0.541E+02 -.105E+03 0.643E+03 -.481E+01 0.165E+02 -.593E+01 -.108E-04 0.982E-04 -.289E-03
0.199E+02 0.583E+01 -.329E+03 -.306E+02 -.694E+01 0.342E+03 0.106E+02 0.133E+01 -.129E+02 -.101E-03 0.219E-03 -.492E-04
-.428E+02 -.512E+02 -.245E+03 0.565E+02 0.699E+02 0.250E+03 -.141E+02 -.191E+02 -.437E+01 -.493E-04 0.223E-03 0.638E-04
-.206E+02 0.563E+02 -.703E+02 0.214E+02 -.779E+02 0.634E+02 -.826E+00 0.225E+02 0.696E+01 0.548E-04 -.198E-03 0.175E-03
-.251E+01 -.839E+02 -.313E+03 -.202E+00 0.915E+02 0.317E+03 0.254E+01 -.759E+01 -.358E+01 0.148E-05 -.474E-03 0.140E-03
-.323E+02 -.658E+02 -.563E+03 0.483E+02 0.771E+02 0.559E+03 -.158E+02 -.113E+02 0.454E+01 0.219E-04 0.190E-03 0.152E-04
0.102E+02 0.114E+02 -.174E+03 -.111E+02 -.178E+02 0.175E+03 0.845E+00 0.668E+01 0.267E+00 0.344E-04 -.342E-03 0.122E-03
0.121E+02 -.422E+02 -.156E+03 -.167E+02 0.510E+02 0.155E+03 0.462E+01 -.881E+01 0.908E+00 0.590E-04 -.209E-03 0.909E-04
-.321E+02 -.503E+02 -.287E+03 0.366E+02 0.542E+02 0.290E+03 -.415E+01 -.400E+01 -.348E+01 -.370E-04 -.267E-03 0.150E-03
-.468E+02 -.912E+02 -.579E+03 0.607E+02 0.103E+03 0.582E+03 -.139E+02 -.119E+02 -.356E+01 0.218E-03 -.238E-03 0.914E-04
-.303E+02 0.545E+02 -.773E+02 0.336E+02 -.757E+02 0.756E+02 -.262E+01 0.211E+02 0.221E+01 0.260E-05 -.153E-03 0.287E-03
0.315E+02 0.262E+01 -.602E+03 -.481E+02 0.280E+01 0.606E+03 0.168E+02 -.549E+01 -.424E+01 -.134E-03 0.679E-04 0.205E-03
-.333E+02 -.655E+02 -.228E+03 0.459E+02 0.720E+02 0.218E+03 -.127E+02 -.629E+01 0.952E+01 -.197E-05 -.172E-03 0.838E-04
-.513E+02 0.508E+02 -.318E+03 0.594E+02 -.609E+02 0.313E+03 -.824E+01 0.107E+02 0.550E+01 -.563E-04 0.259E-03 0.308E-03
0.358E+02 -.599E+00 -.976E+02 -.521E+02 0.140E+02 0.941E+02 0.164E+02 -.131E+02 0.370E+01 0.137E-03 0.273E-03 0.179E-03
-.475E+02 0.609E+02 -.242E+03 0.555E+02 -.717E+02 0.245E+03 -.793E+01 0.109E+02 -.266E+01 -.348E-04 0.263E-03 0.256E-03
0.728E+02 0.518E+02 -.119E+03 -.769E+02 -.575E+02 0.114E+03 0.398E+01 0.578E+01 0.505E+01 0.100E-03 0.327E-03 -.172E-04
-.271E+02 -.160E+02 -.127E+03 0.279E+02 0.847E-01 0.129E+03 -.903E+00 0.159E+02 -.228E+01 0.178E-03 -.150E-03 0.228E-03
-.143E+03 -.816E+01 -.227E+03 0.166E+03 0.136E+02 0.228E+03 -.225E+02 -.567E+01 0.460E+00 -.162E-05 0.275E-03 -.379E-04
-.679E+00 0.625E+02 -.620E+03 0.164E+01 -.789E+02 0.625E+03 -.428E+00 0.164E+02 -.505E+01 -.131E-04 0.206E-03 0.948E-05
0.759E+02 0.882E+01 -.388E+03 -.867E+02 -.450E+01 0.411E+03 0.106E+02 -.379E+01 -.220E+02 0.721E-04 0.908E-04 -.220E-04
0.568E+02 0.916E+02 -.239E+03 -.566E+02 -.108E+03 0.239E+03 -.288E+00 0.167E+02 0.335E+00 -.403E-04 0.215E-03 0.113E-03
0.682E+02 -.668E+02 0.335E+00 -.794E+02 0.772E+02 -.327E+01 0.111E+02 -.103E+02 0.283E+01 -.160E-03 -.114E-03 0.350E-04
-.254E+02 -.236E+02 -.277E+03 0.347E+02 0.344E+02 0.268E+03 -.915E+01 -.111E+02 0.892E+01 0.735E-04 0.120E-03 0.840E-06
0.166E+02 0.953E+01 -.431E+03 -.157E+02 -.217E+02 0.443E+03 -.535E+00 0.122E+02 -.124E+02 0.474E-05 -.441E-03 0.151E-03
0.473E+02 -.160E+02 -.466E+03 -.660E+02 0.249E+02 0.456E+03 0.186E+02 -.952E+01 0.105E+02 0.441E-04 -.115E-03 0.162E-03
0.789E+01 -.502E+02 -.442E+03 0.551E+01 0.549E+02 0.439E+03 -.133E+02 -.517E+01 0.308E+01 0.130E-03 -.251E-03 0.261E-03
0.152E+02 -.821E+01 -.755E+02 -.206E+02 0.193E+02 0.694E+02 0.548E+01 -.118E+02 0.603E+01 0.307E-04 -.133E-04 0.156E-03
0.625E+02 0.302E+02 -.336E+03 -.750E+02 -.234E+02 0.332E+03 0.127E+02 -.636E+01 0.424E+01 0.129E-03 0.120E-03 0.212E-03
0.661E+01 -.591E+02 -.352E+03 -.285E+01 0.692E+02 0.361E+03 -.378E+01 -.990E+01 -.836E+01 0.786E-04 -.340E-04 0.245E-03
-.704E+01 0.304E+02 0.874E+02 0.115E+02 -.311E+02 -.974E+02 -.437E+01 0.152E+00 0.106E+02 -.737E-04 0.363E-03 0.291E-03
-.452E+02 0.160E+03 -.638E+03 0.444E+02 -.189E+03 0.626E+03 0.115E+01 0.293E+02 0.110E+02 -.617E-04 0.568E-03 -.542E-03
0.244E+02 -.590E+00 -.287E+03 -.239E+02 0.250E+01 0.288E+03 -.242E+00 -.264E+01 -.832E+00 -.244E-04 0.101E-03 0.157E-05
-.405E+02 -.983E+01 -.356E+03 0.380E+02 0.637E+01 0.355E+03 0.252E+01 0.332E+01 0.126E+01 -.136E-04 0.627E-04 -.148E-03
0.205E+02 -.182E+02 -.361E+03 -.160E+02 0.148E+02 0.357E+03 -.426E+01 0.308E+01 0.425E+01 0.367E-04 -.724E-04 -.112E-03
-.125E+02 0.243E+02 -.338E+03 0.136E+02 -.221E+02 0.339E+03 -.966E+00 -.183E+01 -.541E-01 -.889E-05 -.146E-03 -.126E-03
0.243E+02 -.326E+02 -.360E+03 -.183E+02 0.317E+02 0.357E+03 -.624E+01 0.114E+01 0.300E+01 0.316E-04 -.133E-03 0.135E-03
0.584E+01 -.826E+01 -.380E+03 -.770E+01 0.917E+01 0.381E+03 0.175E+01 -.908E+00 -.360E+00 -.909E-04 -.185E-03 0.153E-04
-.213E+01 0.214E+02 -.257E+03 0.384E+01 -.178E+02 0.257E+03 -.127E+01 -.393E+01 -.221E+00 -.737E-04 -.104E-03 0.456E-04
-.195E+02 -.181E+02 -.384E+03 0.181E+02 0.154E+02 0.382E+03 0.129E+01 0.297E+01 0.275E+01 -.583E-04 0.508E-04 -.364E-04
0.633E+01 0.111E+02 -.353E+03 -.643E+01 -.103E+02 0.355E+03 -.353E-01 -.698E+00 -.117E+01 -.646E-05 0.998E-04 -.310E-04
0.206E+02 0.462E+02 -.314E+03 -.128E+02 -.490E+02 0.310E+03 -.773E+01 0.251E+01 0.345E+01 0.387E-04 0.570E-04 -.132E-03
-.450E+02 -.802E+02 -.276E+03 0.450E+02 0.759E+02 0.277E+03 -.111E+00 0.489E+01 -.157E+01 -.377E-04 0.199E-03 -.124E-03
-.412E+02 0.111E+02 -.285E+03 0.385E+02 -.890E+01 0.286E+03 0.272E+01 -.275E+01 -.693E+00 0.347E-04 -.106E-04 -.924E-04
-.332E+02 0.255E+02 -.278E+03 0.285E+02 -.291E+02 0.277E+03 0.501E+01 0.365E+01 0.136E+01 -.282E-04 0.109E-03 -.826E-06
0.417E+02 0.905E+01 -.207E+03 -.405E+02 -.846E+01 0.214E+03 -.980E+00 -.526E+00 -.775E+01 0.391E-04 0.986E-04 -.646E-04
0.282E+02 -.370E+02 -.406E+03 -.283E+02 0.394E+02 0.405E+03 0.708E+00 -.231E+01 0.372E+00 -.232E-04 0.135E-03 0.579E-04
0.118E+02 0.297E+01 -.256E+03 -.140E+02 -.110E+01 0.255E+03 0.234E+01 -.151E+01 0.109E+01 -.646E-04 -.593E-04 0.796E-04
-.129E+01 -.902E+01 -.364E+03 0.310E+01 0.117E+02 0.357E+03 -.213E+01 -.264E+01 0.693E+01 0.797E-04 -.176E-03 0.187E-03
-.329E+02 -.675E+00 -.399E+03 0.321E+02 -.280E+01 0.399E+03 0.787E+00 0.373E+01 0.938E+00 0.446E-04 -.124E-03 0.103E-03
0.111E+02 0.273E+02 -.275E+03 -.127E+02 -.238E+02 0.276E+03 0.215E+01 -.350E+01 -.857E+00 0.101E-03 0.939E-05 0.520E-04
0.239E+01 0.814E+01 -.431E+03 -.378E+01 -.355E+01 0.427E+03 0.131E+01 -.460E+01 0.367E+01 0.303E-04 0.661E-04 -.680E-04
-.303E+02 -.110E+02 -.363E+03 0.305E+02 0.754E+01 0.362E+03 -.127E+01 0.337E+01 0.109E+01 -.444E-05 -.120E-04 -.120E-03
0.462E+02 0.121E+02 -.371E+03 -.412E+02 -.145E+02 0.372E+03 -.552E+01 0.258E+01 0.101E-02 0.346E-04 0.118E-03 -.726E-04
-.585E+01 0.326E+02 -.345E+03 0.638E+01 -.284E+02 0.343E+03 -.102E+01 -.418E+01 0.262E+01 -.425E-04 0.226E-03 -.564E-04
0.130E+02 -.196E+02 -.308E+03 -.153E+02 0.216E+02 0.309E+03 0.230E+01 -.181E+01 -.944E+00 0.494E-06 -.265E-03 -.115E-04
-.494E+01 -.184E+00 -.265E+03 0.494E+01 0.166E+00 0.265E+03 -.154E-01 0.167E-01 -.123E+00 0.113E-03 0.211E-03 0.390E-03
0.134E+03 -.184E+02 -.570E+03 -.135E+03 0.180E+02 0.570E+03 0.726E-01 0.380E-01 0.503E+00 -.861E-04 0.560E-03 -.138E-03
0.791E+01 -.648E+02 -.558E+03 -.943E+01 0.670E+02 0.564E+03 0.129E+01 -.268E+01 -.460E+01 -.172E-03 0.358E-03 -.368E-03
-.878E+02 0.212E+02 -.608E+03 0.876E+02 -.237E+02 0.607E+03 -.491E-01 -.196E+01 -.514E+00 -.358E-03 0.535E-03 -.431E-03
0.435E+02 -.299E+02 -.675E+02 -.481E+02 0.328E+02 0.677E+02 0.458E+01 -.300E+01 -.130E+00 -.320E-04 0.985E-04 0.725E-04
0.982E+01 0.505E+02 -.776E+02 -.109E+02 -.556E+02 0.793E+02 0.111E+01 0.511E+01 -.168E+01 0.294E-04 0.969E-06 0.101E-03
-.215E+02 0.131E+01 -.311E+02 0.235E+02 -.145E+01 0.260E+02 -.197E+01 0.141E+00 0.510E+01 0.490E-04 0.811E-04 0.161E-03
0.458E+02 0.539E+02 -.142E+03 -.477E+02 -.581E+02 0.142E+03 0.237E+01 0.457E+01 -.302E+00 -.327E-04 0.143E-03 -.599E-04
0.499E+02 -.356E+02 -.108E+03 -.526E+02 0.381E+02 0.105E+03 0.299E+01 -.245E+01 0.355E+01 -.246E-05 0.994E-04 0.202E-04
0.261E+02 -.325E+02 -.180E+03 -.264E+02 0.347E+02 0.184E+03 0.484E+00 -.240E+01 -.469E+01 -.762E-04 0.198E-03 0.923E-05
-.143E+02 -.812E+02 -.122E+03 0.159E+02 0.886E+02 0.120E+03 -.112E+01 -.593E+01 0.101E+01 -.596E-04 0.576E-04 -.600E-04
0.261E+02 0.113E+02 -.120E+03 -.266E+02 -.118E+02 0.123E+03 0.359E-01 0.674E+00 -.256E+01 0.100E-04 0.497E-04 -.498E-04
-.370E+02 -.222E+02 -.888E+02 0.407E+02 0.244E+02 0.921E+02 -.374E+01 -.224E+01 -.335E+01 0.558E-04 0.479E-04 0.401E-04
-.248E+02 -.508E+02 -.168E+03 0.267E+02 0.586E+02 0.174E+03 -.132E+01 -.541E+01 -.397E+01 -.106E-03 0.128E-03 -.492E-04
0.100E+02 0.484E+02 -.166E+03 -.112E+02 -.508E+02 0.168E+03 0.178E+01 0.342E+01 -.269E+01 -.540E-04 0.167E-03 -.733E-04
-.635E+02 0.245E+02 -.125E+03 0.667E+02 -.258E+02 0.124E+03 -.400E+01 0.193E+01 0.197E+01 -.956E-04 0.118E-03 -.108E-03
-----------------------------------------------------------------------------------------------
0.290E+02 -.367E+02 -.124E+03 0.270E-12 -.178E-12 -.335E-11 -.291E+02 0.367E+02 0.124E+03 -.252E-03 0.369E-02 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.877470 -0.427214 -0.814421
-2.39143 18.28492 10.79530 -0.737632 -0.013336 -0.467433
8.90215 15.88120 8.06106 0.044723 -0.053411 0.044732
0.13751 17.08306 8.06106 0.077090 0.159344 0.062742
-0.53805 18.88584 9.42818 0.377982 -0.436767 0.032166
-1.04031 14.67935 10.79530 0.506685 -1.651879 -0.722968
-1.71587 16.48213 6.69394 0.012866 -0.014017 -0.088353
7.72433 13.47749 10.79530 0.694317 -0.723754 -0.612616
6.54652 11.07378 8.06106 0.184373 0.103908 0.060396
10.25328 12.27563 8.06106 0.043501 0.026305 -0.061257
9.57771 14.07842 9.42818 -0.143210 -0.260694 0.209691
9.07546 9.87192 10.79530 -0.659103 0.193234 -1.448858
8.39990 11.67470 6.69394 0.058190 -0.092502 -0.084982
5.36870 8.67006 10.79530 -1.231387 -0.153793 -0.239791
4.19088 6.26635 8.06106 -0.162626 -0.178058 -0.094945
7.89764 7.46821 8.06106 -0.108494 -0.096428 0.002984
7.22208 9.27099 9.42818 0.018819 0.131038 0.240070
6.71982 5.06449 10.79530 -0.280130 -0.401874 -1.101360
6.04426 6.86728 6.69394 -0.035876 -0.020666 0.009204
3.01306 3.86264 10.79530 -0.391381 1.534667 1.227440
1.83524 1.45892 8.06106 -0.270637 -0.276252 0.074974
5.54200 2.66078 8.06106 0.141355 0.122987 0.017886
4.86644 4.46357 9.42818 0.332886 -0.318070 -0.398753
3.68862 2.05985 6.69394 0.036425 -0.050367 -0.078428
3.84427 18.28492 8.06106 0.151590 0.029867 0.024424
6.21756 0.85800 9.42818 -0.319936 0.682436 0.474675
10.59988 0.25707 8.06106 -0.078626 -0.021032 -0.165757
6.37321 17.08306 10.79530 -0.950496 0.637723 -1.036579
5.69765 18.88584 6.69394 0.025883 -0.051201 -0.050437
2.66645 15.88120 10.79530 0.652193 0.612725 0.269227
1.99089 17.68399 6.69394 -0.024199 0.008989 -0.181849
1.48863 13.47749 8.06106 0.028119 -0.107745 0.066802
0.81307 15.28027 9.42818 -0.200567 0.282920 0.358169
5.19539 14.67935 8.06106 -0.019212 -0.030953 -0.026248
4.51983 16.48213 9.42818 0.007616 -0.079437 -0.139813
4.01758 12.27563 10.79530 -0.170336 -0.547626 -0.538284
3.34201 14.07842 6.69394 0.019844 0.008609 -0.143612
0.31082 11.07378 10.79530 -0.241130 1.127074 0.436831
-0.36475 12.87656 6.69394 -0.025846 0.058142 -0.122956
-0.86700 8.67006 8.06106 -0.223578 -0.174110 0.049981
-1.54256 10.47285 9.42818 -0.009045 0.178532 0.135244
2.83976 9.87192 8.06106 0.179039 0.144955 0.020189
2.16420 11.67470 9.42818 0.387839 -0.802097 -0.468947
1.66194 7.46821 10.79530 0.337729 -2.717015 -2.943099
0.98638 9.27099 6.69394 0.035006 -0.032831 -0.028616
10.42658 6.26635 10.79530 -0.258219 -0.221751 -1.437713
9.75102 8.06914 6.69394 -0.043448 0.087784 -0.109102
9.24876 3.86264 8.06106 0.010071 0.084792 0.054358
8.57320 5.66542 9.42818 -0.185307 0.697584 0.261571
0.48412 5.06449 8.06106 -0.010010 -0.010446 0.032834
-0.19144 6.86728 9.42818 -0.136233 0.014842 0.293193
11.77770 2.66078 10.79530 -0.245738 -0.407947 -0.723771
11.10214 4.46357 6.69394 0.038734 -0.100263 -0.117551
8.07094 1.45892 10.79530 1.273985 -0.299994 -1.257616
7.39538 3.26171 6.69394 -0.080896 0.078150 -0.189828
9.92432 2.05985 9.42818 -0.106648 -0.279458 0.134939
-0.01814 0.85800 6.69394 -0.022676 0.029495 -0.091911
8.22659 17.68399 9.42818 -0.000427 0.620687 -0.001025
7.04877 15.28027 6.69394 -0.071907 0.035595 -0.081590
5.87095 12.87656 9.42818 -0.659375 0.977650 0.007891
4.69314 10.47285 6.69394 -0.061883 0.023047 -0.140844
3.51532 8.06914 9.42818 0.188455 0.022846 -0.253929
2.33750 5.66542 6.69394 -0.004499 0.065581 -0.041836
1.15968 3.26171 9.42818 0.162427 -0.054408 0.090936
6.63694 16.50997 12.36879 0.046673 0.261865 0.131019
7.76583 19.02542 13.49526 0.622134 -0.014458 0.239450
8.70708 2.04953 12.24056 -0.285397 0.301896 0.265804
10.20099 4.81534 11.64454 0.680908 -0.379517 0.421117
11.36559 2.47839 12.44176 -0.067996 0.154937 0.180901
8.10112 6.95794 13.50301 0.400031 0.284969 0.459468
9.23620 9.44544 12.39852 -0.060390 0.227705 -0.157436
10.68483 7.22075 12.15644 -0.430104 -0.432014 0.454994
7.68645 11.90950 11.69394 -0.085174 0.826037 -0.022763
8.45595 14.17011 12.23606 -0.168303 -0.021255 0.312850
10.15703 11.97144 13.09101 0.156307 -0.027169 0.716205
9.43385 17.07829 11.86272 -0.058333 0.243271 0.528713
3.17930 13.35239 11.82377 -0.075292 -0.054096 0.516943
3.76402 15.81919 12.12306 0.268439 -0.095438 0.319598
5.65172 13.63754 13.09187 -0.050971 0.264957 0.200521
2.02831 18.14379 11.59616 0.649886 -0.123061 0.478735
6.24875 1.32932 13.13815 0.174494 -0.073143 0.115074
4.93750 18.31230 12.06319 -0.056366 0.228581 0.207431
4.18442 3.82689 12.27001 -0.152152 0.558954 0.093083
5.87245 6.16381 11.76759 0.082542 0.309634 0.128716
6.91176 3.95128 12.07704 -0.004016 0.119834 -0.008401
4.02088 8.94646 12.00697 -0.140766 0.050490 0.081726
4.87473 11.26762 11.84946 -0.099690 -0.037739 0.061829
6.31837 8.68773 12.23393 0.507356 -0.240713 0.824866
0.03109 5.21567 13.27483 0.533875 0.036291 0.265020
1.51736 7.59858 12.43733 -0.142643 0.525293 0.329035
-0.40595 10.22103 12.12849 -0.071127 0.026700 0.056405
0.15978 12.75322 11.37101 -0.207352 0.069132 -0.109093
1.85291 10.81772 12.25239 0.185847 -0.353909 0.340887
-1.33973 14.93210 12.49386 0.364062 0.069539 -0.196885
-0.48091 17.57302 12.71514 -0.020114 -0.554076 0.639353
1.35508 15.09126 12.53941 0.042719 -0.455624 0.194415
0.49304 0.60275 11.60662 0.057634 -0.691126 -0.040018
1.98532 2.99649 12.30254 0.162921 0.409012 -0.449505
3.56307 0.71727 12.27654 -0.028725 0.257842 0.188579
2.23676 5.64051 11.13677 0.057062 -0.553242 0.652270
4.67061 8.66315 14.60658 0.284990 -0.151465 -0.352568
9.78463 3.48992 12.76199 0.189233 -0.732985 0.461895
9.51376 7.93325 13.41642 0.035483 -0.137354 0.189031
8.59286 12.59293 13.17600 0.254114 -0.321065 0.060062
8.04621 17.35922 13.20722 0.119043 0.364964 0.409601
4.09157 14.33138 13.15222 -0.236152 0.266456 -0.247877
4.94825 16.85335 13.21827 -0.110666 -0.004643 -0.110728
3.38779 18.92284 12.67656 0.441640 -0.260418 0.015537
7.33372 2.65961 13.35039 -0.089170 0.222748 0.069859
5.51569 4.73796 13.13121 -0.128514 0.067345 -0.069296
6.44614 7.14095 13.20206 0.068545 -0.312824 -0.004094
5.17963 9.67652 13.26331 -0.128634 0.587421 -0.239963
6.14777 12.01094 12.88111 0.000051 -0.514096 0.296024
1.54967 5.78250 12.82298 0.276417 0.101639 0.253946
2.42156 9.18371 12.73268 0.197297 0.064405 -1.006422
0.57679 11.10546 13.61606 0.583120 0.017834 0.114985
1.45240 13.28456 12.50498 0.114430 0.355226 -0.130309
0.01859 15.97375 13.16766 -0.315955 0.016538 -0.214575
0.95110 18.40348 13.32877 -0.037138 0.260600 -0.054698
1.89925 1.27886 12.66752 0.596426 0.057894 -0.084385
2.96282 3.82545 13.65335 -0.080629 -0.003894 -0.279279
12.07916 0.96585 13.29013 -1.076447 -0.074825 0.110243
10.91124 5.72469 13.40603 -0.549009 0.195417 0.388015
10.66801 10.32202 13.20973 -0.483663 -0.010244 0.630496
9.47264 15.49613 12.87219 -0.032303 0.250978 0.232732
6.60356 9.21624 22.52957 -0.006632 -0.001333 -0.009230
2.84456 9.47069 16.18647 -0.546540 -0.323071 0.270302
4.32487 9.43635 15.75597 -0.234941 -0.497940 1.894517
5.24088 9.10203 16.94607 -0.248158 -4.460875 -1.743099
5.68462 9.81679 22.55346 0.029018 -0.018589 -0.001908
6.38138 8.19463 22.86427 0.006847 0.026416 -0.010662
6.99814 9.18857 21.50507 -0.011289 0.000003 0.029318
2.34451 8.46767 16.25816 0.519474 0.468312 0.097546
2.22210 10.01698 15.44345 0.308159 0.082890 0.835080
2.76881 9.97826 17.17477 0.151255 -0.212409 -0.291611
4.52722 10.46028 15.53890 0.467902 1.516357 -0.421566
2.33771 8.94198 14.19672 -0.452054 0.230737 0.680461
7.35016 9.66475 23.19726 -0.011826 -0.007527 -0.012543
5.43200 9.91659 17.53168 0.634925 2.377552 1.714428
4.79139 8.26259 17.60625 0.580759 1.074303 -0.881870
6.19690 8.66777 16.48708 -0.846946 0.645052 0.805232
-----------------------------------------------------------------------------------
total drift: -0.127075 0.028870 0.084386
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -779.9025799475 eV
energy without entropy= -779.9121131047 energy(sigma->0) = -779.90575767
d Force = 0.2503798E+00[-0.471E-01, 0.548E+00] d Energy = 0.2574675E+00-0.709E-02
d Force = 0.4612372E+03[ 0.466E+03, 0.457E+03] d Ewald = 0.4612751E+03-0.379E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.1364885E+00 (-0.3423715E+02)
number of electron 577.9999853 magnetization
augmentation part 8.6079683 magnetization
free energy = -0.779766084260E+03 energy without entropy= -0.779776141290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.9301740E+00 (-0.1043538E+01)
number of electron 577.9999850 magnetization
augmentation part 8.6573473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
0.6851
free energy = -0.780696258222E+03 energy without entropy= -0.780706270653E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.6046049E-01 (-0.1893631E-01)
number of electron 577.9999850 magnetization
augmentation part 8.6303074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0480
1.0480 1.0480
free energy = -0.780635797732E+03 energy without entropy= -0.780658190445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.9160745E-02 (-0.3699908E-01)
number of electron 577.9999850 magnetization
augmentation part 8.6136205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
1.2480 1.2480 0.3291
free energy = -0.780644958476E+03 energy without entropy= -0.780634621558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.3601127E-01 (-0.2815735E-01)
number of electron 577.9999850 magnetization
augmentation part 8.5842336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8593
1.6185 0.9574 0.6013 0.2601
free energy = -0.780608947208E+03 energy without entropy= -0.780636817043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.6570947E-02 (-0.4256482E-02)
number of electron 577.9999850 magnetization
augmentation part 8.5748772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
1.8649 0.8782 0.8336 0.8336 0.2592
free energy = -0.780602376261E+03 energy without entropy= -0.780617416636E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.9676256E-03 (-0.1646950E-02)
number of electron 577.9999850 magnetization
augmentation part 8.5869336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
2.0980 0.9558 0.9558 0.8572 0.5026 0.2602
free energy = -0.780601408635E+03 energy without entropy= -0.780616656446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.5992772E-03 (-0.1099961E-02)
number of electron 577.9999850 magnetization
augmentation part 8.5887376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9236
2.1894 0.9825 0.9825 0.8223 0.8223 0.2592 0.4068
free energy = -0.780600809358E+03 energy without entropy= -0.780613547191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.7123064E-04 (-0.2347624E-03)
number of electron 577.9999850 magnetization
augmentation part 8.5959674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
2.2480 0.9178 0.9178 1.0296 1.0296 0.6433 0.2593 0.3979
free energy = -0.780600880588E+03 energy without entropy= -0.780614802673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.3448066E-04 (-0.6029091E-04)
number of electron 577.9999850 magnetization
augmentation part 8.5924294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9560
2.2909 1.1716 1.1716 1.0110 1.0110 0.6296 0.6296 0.2593 0.4298
free energy = -0.780600846108E+03 energy without entropy= -0.780615050670E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.8003494E-04 (-0.5128290E-04)
number of electron 577.9999850 magnetization
augmentation part 8.5920441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
2.3858 1.5047 1.0953 0.9452 0.9452 0.7324 0.7324 0.2593 0.4669 0.4167
free energy = -0.780600926143E+03 energy without entropy= -0.780615518924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.3041507E-04 (-0.1349129E-04)
number of electron 577.9999850 magnetization
augmentation part 8.5918872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.4841 1.6982 0.8908 0.8908 1.0246 0.8246 0.7717 0.7717 0.2593 0.4301
0.4301
free energy = -0.780600956558E+03 energy without entropy= -0.780615336139E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.2878369E-04 (-0.3957229E-05)
number of electron 577.9999850 magnetization
augmentation part 8.5922179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9746
2.5567 1.8679 0.9778 0.9778 1.0089 1.0089 0.8291 0.6851 0.6851 0.2593
0.4312 0.4073
free energy = -0.780600985341E+03 energy without entropy= -0.780615331009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.3583841E-04 (-0.6547440E-05)
number of electron 577.9999850 magnetization
augmentation part 8.5923555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
2.5981 1.9180 0.9553 0.9553 0.9137 0.9137 0.7742 0.7742 0.7671 0.6951
0.2593 0.4294 0.4103
free energy = -0.780601021180E+03 energy without entropy= -0.780615232645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1817855E-04 (-0.5461651E-06)
number of electron 577.9999850 magnetization
augmentation part 8.5925749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9985
2.6159 2.0867 0.9571 0.9571 1.1175 1.1175 0.9899 0.9899 0.7212 0.6621
0.6621 0.2593 0.4330 0.4100
free energy = -0.780601039358E+03 energy without entropy= -0.780615227597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 16) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3951562E-04 (-0.4881311E-06)
number of electron 577.9999850 magnetization
augmentation part 8.5926184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
2.5862 2.3625 1.3695 1.3695 0.9562 0.9562 0.8661 0.8661 0.8132 0.6931
0.6931 0.2593 0.6140 0.4332 0.4126
free energy = -0.780601078874E+03 energy without entropy= -0.780615256771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 17) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.2999057E-04 (-0.2381071E-06)
number of electron 577.9999850 magnetization
augmentation part 8.5925832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
2.8098 2.4734 1.6552 1.2163 0.9512 0.9512 0.9465 0.9465 0.8318 0.8199
0.6831 0.6831 0.2593 0.5710 0.4351 0.4118
free energy = -0.780601108865E+03 energy without entropy= -0.780615312677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 18) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2300209E-04 (-0.1382618E-06)
number of electron 577.9999850 magnetization
augmentation part 8.5924951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
3.1383 2.5223 1.7656 0.9770 0.9770 1.0403 1.0403 1.0471 0.9956 0.2593
0.6843 0.6843 0.8021 0.7113 0.4337 0.4120 0.5234
free energy = -0.780601131867E+03 energy without entropy= -0.780615334260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 19) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.2139411E-04 (-0.1263337E-06)
number of electron 577.9999850 magnetization
augmentation part 8.5924423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
3.1811 2.5284 1.6831 0.9641 0.9641 1.1915 1.1915 0.9777 0.9777 0.2593
1.0099 0.6872 0.6872 0.8667 0.7344 0.4118 0.4339 0.4951
free energy = -0.780601153261E+03 energy without entropy= -0.780615364626E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 20) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1189873E-04 (-0.8220536E-07)
number of electron 577.9999850 magnetization
augmentation part 8.5924303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
3.3766 2.5076 1.6897 1.3735 1.3735 0.9776 0.9776 1.0977 1.0977 0.9804
0.8370 0.8370 0.6844 0.6844 0.2593 0.6340 0.4118 0.4337 0.5074
free energy = -0.780601165159E+03 energy without entropy= -0.780615376360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 21) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1110523E-04 (-0.5664783E-07)
number of electron 577.9999850 magnetization
augmentation part 8.5924451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
3.7098 2.5705 1.7805 1.7805 1.2289 1.2289 0.9786 0.9786 1.1723 0.9513
0.9513 0.9716 0.2593 0.6861 0.6861 0.7857 0.7035 0.4337 0.4118 0.5045
free energy = -0.780601176265E+03 energy without entropy= -0.780615387576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 22) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1034457E-04 (-0.8631824E-07)
number of electron 577.9999850 magnetization
augmentation part 8.5924712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
4.7242 2.6075 2.1615 1.5960 1.3924 1.3924 1.3255 0.9788 0.9788 0.9840
0.9840 0.2593 0.9485 0.6881 0.6881 0.7831 0.7831 0.6702 0.4118 0.4338
0.5051
free energy = -0.780601186609E+03 energy without entropy= -0.780615396583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 23) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.6282215E-05 (-0.3931857E-07)
number of electron 577.9999850 magnetization
augmentation part 8.5924712 magnetization
free energy = -0.780601192891E+03 energy without entropy= -0.780615403456E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6519 2 -92.7133 3 -91.1137 4 -91.0012 5 -91.2492
6 -93.0968 7 -91.2093 8 -92.7457 9 -91.1079 10 -91.0362
11 -91.3514 12 -92.7517 13 -91.2100 14 -92.9566 15 -90.9654
16 -91.0066 17 -91.3337 18 -92.4028 19 -91.2247 20 -92.9083
21 -91.0370 22 -90.9180 23 -91.0213 24 -91.1854 25 -91.1058
26 -91.5453 27 -90.9919 28 -92.8124 29 -91.2388 30 -93.1068
31 -91.1334 32 -91.0724 33 -91.5734 34 -90.9078 35 -91.2666
36 -92.4473 37 -91.1822 38 -92.5560 39 -91.1884 40 -91.0223
41 -91.2502 42 -90.8886 43 -91.1009 44 -92.6429 45 -91.2524
46 -92.4587 47 -91.2094 48 -91.0684 49 -91.2375 50 -91.0247
51 -91.2054 52 -93.0345 53 -91.1969 54 -92.7455 55 -91.1569
56 -91.3138 57 -91.2173 58 -91.2952 59 -91.2422 60 -91.2951
61 -91.1912 62 -91.2744 63 -91.2356 64 -91.3610 65 -79.6387
66 -77.7764 67 -79.4222 68 -79.1027 69 -79.5484 70 -77.4855
71 -79.6501 72 -79.0602 73 -79.1272 74 -79.4755 75 -77.6212
76 -79.0966 77 -79.5605 78 -79.1246 79 -77.6511 80 -79.3220
81 -77.7354 82 -78.3907 83 -78.6077 84 -79.0220 85 -79.0322
86 -78.6578 87 -78.7902 88 -79.2228 89 -77.5078 90 -79.6508
91 -78.7447 92 -78.6134 93 -78.3341 94 -80.1597 95 -78.0410
96 -78.5380 97 -79.5936 98 -78.6143 99 -79.3130 100 -78.6352
101 -78.2924 102 -83.3767 103 -82.6628 104 -83.0321 105 -82.9838
106 -83.1243 107 -83.0119 108 -82.9446 109 -82.8125 110 -82.8183
111 -82.8968 112 -82.9335 113 -82.3991 114 -82.8582 115 -82.4842
116 -82.9628 117 -83.1706 118 -83.4192 119 -82.8131 120 -83.0663
121 -82.9806 122 -82.9883 123 -82.6663 124 -82.6024 125 -83.2044
126 -55.5141 127 -56.2542 128 -57.8209 129 -56.1518 130 -39.0371
131 -39.0243 132 -39.0554 133 -39.5103 134 -39.6497 135 -39.4960
136 -40.0423 137 -38.0568 138 -39.0199 139 -39.8607 140 -39.5345
141 -39.1283
E-fermi : -2.0749 XC(G=0): -3.2051 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1011 2.00000
2 -23.9239 2.00000
3 -23.7924 2.00000
4 -23.7428 2.00000
5 -23.6987 2.00000
6 -23.6808 2.00000
7 -23.6280 2.00000
8 -23.6113 2.00000
9 -23.5505 2.00000
10 -23.4837 2.00000
11 -23.3467 2.00000
12 -23.2602 2.00000
13 -23.0417 2.00000
14 -23.0063 2.00000
15 -22.9030 2.00000
16 -22.8480 2.00000
17 -22.8113 2.00000
18 -22.6193 2.00000
19 -22.5688 2.00000
20 -22.5118 2.00000
21 -22.3881 2.00000
22 -22.3721 2.00000
23 -22.2862 2.00000
24 -22.0287 2.00000
25 -21.9921 2.00000
26 -21.7909 2.00000
27 -21.7898 2.00000
28 -21.6161 2.00000
29 -21.5970 2.00000
30 -21.4860 2.00000
31 -21.4109 2.00000
32 -21.1263 2.00000
33 -21.0678 2.00000
34 -21.0318 2.00000
35 -20.9942 2.00000
36 -20.9729 2.00000
37 -20.8953 2.00000
38 -16.9772 2.00000
39 -14.8538 2.00000
40 -14.4230 2.00000
41 -13.2438 2.00000
42 -13.0455 2.00000
43 -13.0076 2.00000
44 -12.6747 2.00000
45 -12.6161 2.00000
46 -12.5666 2.00000
47 -12.5356 2.00000
48 -12.4932 2.00000
49 -12.4426 2.00000
50 -12.3825 2.00000
51 -12.3764 2.00000
52 -12.2184 2.00000
53 -12.1996 2.00000
54 -12.1435 2.00000
55 -11.9274 2.00000
56 -11.9226 2.00000
57 -11.8842 2.00000
58 -11.7892 2.00000
59 -11.7199 2.00000
60 -11.6854 2.00000
61 -11.5786 2.00000
62 -11.5366 2.00000
63 -11.4806 2.00000
64 -11.3977 2.00000
65 -11.3116 2.00000
66 -11.2866 2.00000
67 -11.2108 2.00000
68 -11.1505 2.00000
69 -11.0773 2.00000
70 -11.0307 2.00000
71 -11.0272 2.00000
72 -10.9958 2.00000
73 -10.9597 2.00000
74 -10.8670 2.00000
75 -10.7453 2.00000
76 -10.6926 2.00000
77 -10.5827 2.00000
78 -10.5311 2.00000
79 -10.3921 2.00000
80 -10.3785 2.00000
81 -10.3078 2.00000
82 -10.2719 2.00000
83 -10.2185 2.00000
84 -10.2084 2.00000
85 -10.1417 2.00000
86 -10.0741 2.00000
87 -10.0495 2.00000
88 -10.0254 2.00000
89 -9.9740 2.00000
90 -9.9178 2.00000
91 -9.8826 2.00000
92 -9.8566 2.00000
93 -9.8093 2.00000
94 -9.7496 2.00000
95 -9.6846 2.00000
96 -9.6716 2.00000
97 -9.6643 2.00000
98 -9.6131 2.00000
99 -9.5697 2.00000
100 -9.5664 2.00000
101 -9.5232 2.00000
102 -9.4932 2.00000
103 -9.4518 2.00000
104 -9.4436 2.00000
105 -9.3532 2.00000
106 -9.3197 2.00000
107 -9.2937 2.00000
108 -9.2169 2.00000
109 -9.1913 2.00000
110 -9.1702 2.00000
111 -9.1380 2.00000
112 -9.0683 2.00000
113 -9.0537 2.00000
114 -9.0244 2.00000
115 -8.9997 2.00000
116 -8.9229 2.00000
117 -8.8556 2.00000
118 -8.8133 2.00000
119 -8.7715 2.00000
120 -8.7524 2.00000
121 -8.7297 2.00000
122 -8.6814 2.00000
123 -8.6394 2.00000
124 -8.6254 2.00000
125 -8.5570 2.00000
126 -8.5441 2.00000
127 -8.4801 2.00000
128 -8.4394 2.00000
129 -8.4206 2.00000
130 -8.3937 2.00000
131 -8.3486 2.00000
132 -8.3207 2.00000
133 -8.2779 2.00000
134 -8.2289 2.00000
135 -8.1887 2.00000
136 -8.1684 2.00000
137 -8.1007 2.00000
138 -8.0675 2.00000
139 -8.0007 2.00000
140 -7.9885 2.00000
141 -7.9814 2.00000
142 -7.9484 2.00000
143 -7.9162 2.00000
144 -7.8799 2.00000
145 -7.8637 2.00000
146 -7.8191 2.00000
147 -7.7657 2.00000
148 -7.7568 2.00000
149 -7.6274 2.00000
150 -7.6219 2.00000
151 -7.5647 2.00000
152 -7.5579 2.00000
153 -7.5236 2.00000
154 -7.4410 2.00000
155 -7.4305 2.00000
156 -7.4044 2.00000
157 -7.3943 2.00000
158 -7.3581 2.00000
159 -7.3242 2.00000
160 -7.3228 2.00000
161 -7.2854 2.00000
162 -7.2394 2.00000
163 -7.1767 2.00000
164 -7.1271 2.00000
165 -7.1116 2.00000
166 -7.0851 2.00000
167 -7.0710 2.00000
168 -7.0496 2.00000
169 -7.0204 2.00000
170 -6.9902 2.00000
171 -6.9653 2.00000
172 -6.9236 2.00000
173 -6.8816 2.00000
174 -6.8508 2.00000
175 -6.8449 2.00000
176 -6.8282 2.00000
177 -6.8200 2.00000
178 -6.7860 2.00000
179 -6.7424 2.00000
180 -6.6746 2.00000
181 -6.6229 2.00000
182 -6.6080 2.00000
183 -6.5798 2.00000
184 -6.5206 2.00000
185 -6.5141 2.00000
186 -6.5051 2.00000
187 -6.4480 2.00000
188 -6.3737 2.00000
189 -6.3662 2.00000
190 -6.3410 2.00000
191 -6.2942 2.00000
192 -6.2719 2.00000
193 -6.2671 2.00000
194 -6.1862 2.00000
195 -6.1347 2.00000
196 -6.1070 2.00000
197 -6.0683 2.00000
198 -6.0242 2.00000
199 -6.0180 2.00000
200 -5.9932 2.00000
201 -5.9308 2.00000
202 -5.9284 2.00000
203 -5.8974 2.00000
204 -5.8690 2.00000
205 -5.8607 2.00000
206 -5.8434 2.00000
207 -5.8180 2.00000
208 -5.8030 2.00000
209 -5.7871 2.00000
210 -5.7449 2.00000
211 -5.7254 2.00000
212 -5.6741 2.00000
213 -5.6489 2.00000
214 -5.6160 2.00000
215 -5.5850 2.00000
216 -5.5535 2.00000
217 -5.5141 2.00000
218 -5.4521 2.00000
219 -5.4368 2.00000
220 -5.3957 2.00000
221 -5.3443 2.00000
222 -5.2786 2.00000
223 -5.1975 2.00000
224 -5.1805 2.00000
225 -5.0879 2.00000
226 -4.9531 2.00000
227 -4.9393 2.00000
228 -4.8073 2.00000
229 -4.7250 2.00000
230 -4.7148 2.00000
231 -4.6800 2.00000
232 -4.6448 2.00000
233 -4.5462 2.00000
234 -4.5011 2.00000
235 -4.4527 2.00000
236 -4.4391 2.00000
237 -4.4141 2.00000
238 -4.3663 2.00000
239 -4.3621 2.00000
240 -4.3545 2.00000
241 -4.3375 2.00000
242 -4.2786 2.00000
243 -4.2162 2.00000
244 -4.2087 2.00000
245 -4.1449 2.00000
246 -4.1396 2.00000
247 -4.0908 2.00000
248 -4.0726 2.00000
249 -4.0469 2.00000
250 -3.9828 2.00000
251 -3.9237 2.00000
252 -3.9035 2.00000
253 -3.8212 2.00000
254 -3.7413 2.00000
255 -3.7046 2.00000
256 -3.6861 2.00000
257 -3.6557 2.00000
258 -3.5992 2.00000
259 -3.5052 2.00000
260 -3.4501 2.00000
261 -3.3994 2.00000
262 -3.2736 2.00000
263 -3.1932 2.00000
264 -3.1168 2.00000
265 -3.0510 2.00000
266 -3.0112 2.00000
267 -2.9775 2.00000
268 -2.8567 2.00000
269 -2.8474 2.00000
270 -2.8169 2.00000
271 -2.7767 2.00001
272 -2.7016 2.00009
273 -2.6682 2.00022
274 -2.6427 2.00045
275 -2.6099 2.00102
276 -2.5975 2.00138
277 -2.5338 2.00551
278 -2.5046 2.00960
279 -2.4651 2.01866
280 -2.4469 2.02446
281 -2.4114 2.03861
282 -2.3771 2.05430
283 -2.3628 2.06046
284 -2.3425 2.06752
285 -2.3270 2.07054
286 -2.3169 2.07085
287 -2.1176 1.35253
288 -2.1001 1.21148
289 -2.0695 0.95505
290 -2.0173 0.53464
291 -2.0059 0.45341
292 -1.9289 0.06024
293 -1.9020 -0.00937
294 -1.8843 -0.03897
295 -1.7752 -0.05544
296 -1.6496 -0.01042
297 -1.5458 -0.00118
298 -1.4974 -0.00035
299 -1.4610 -0.00013
300 -1.3442 -0.00000
301 -1.2843 -0.00000
302 -1.2529 -0.00000
303 -1.1950 -0.00000
304 -1.1568 -0.00000
305 -1.1100 -0.00000
306 -1.0235 -0.00000
307 -0.9396 -0.00000
308 -0.9266 -0.00000
309 -0.8445 -0.00000
310 -0.8220 -0.00000
311 -0.7475 -0.00000
312 -0.6685 -0.00000
313 -0.5989 -0.00000
314 -0.5380 -0.00000
315 -0.5002 -0.00000
316 -0.4194 -0.00000
317 -0.3799 -0.00000
318 -0.3432 -0.00000
319 -0.2934 -0.00000
320 -0.2500 -0.00000
321 -0.1837 -0.00000
322 -0.1523 -0.00000
323 -0.1078 -0.00000
324 -0.0963 -0.00000
325 0.0582 -0.00000
326 0.0775 -0.00000
327 0.1048 -0.00000
328 0.1799 -0.00000
329 0.2102 -0.00000
330 0.2459 -0.00000
331 0.2604 -0.00000
332 0.3131 -0.00000
333 0.3589 -0.00000
334 0.4211 -0.00000
335 0.4406 -0.00000
336 0.4633 -0.00000
337 0.4996 -0.00000
338 0.5572 -0.00000
339 0.6100 -0.00000
340 0.6306 -0.00000
341 0.6954 -0.00000
342 0.7230 -0.00000
343 0.7465 -0.00000
344 0.7539 -0.00000
345 0.8078 -0.00000
346 0.8268 -0.00000
347 0.8737 -0.00000
348 0.8797 -0.00000
349 0.9551 -0.00000
350 0.9744 -0.00000
351 1.0011 -0.00000
352 1.0218 -0.00000
353 1.0645 -0.00000
354 1.1132 -0.00000
355 1.1250 -0.00000
356 1.1383 -0.00000
357 1.2189 -0.00000
358 1.2374 -0.00000
359 1.3418 -0.00000
360 1.3752 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.0997 2.00000
2 -23.9218 2.00000
3 -23.7982 2.00000
4 -23.7405 2.00000
5 -23.7059 2.00000
6 -23.6727 2.00000
7 -23.6487 2.00000
8 -23.5934 2.00000
9 -23.5540 2.00000
10 -23.4815 2.00000
11 -23.3451 2.00000
12 -23.2530 2.00000
13 -23.0444 2.00000
14 -23.0038 2.00000
15 -22.9098 2.00000
16 -22.8477 2.00000
17 -22.8092 2.00000
18 -22.6256 2.00000
19 -22.5623 2.00000
20 -22.5138 2.00000
21 -22.3873 2.00000
22 -22.3718 2.00000
23 -22.2856 2.00000
24 -22.0298 2.00000
25 -21.9926 2.00000
26 -21.7910 2.00000
27 -21.7902 2.00000
28 -21.6160 2.00000
29 -21.5969 2.00000
30 -21.4851 2.00000
31 -21.4105 2.00000
32 -21.1262 2.00000
33 -21.0678 2.00000
34 -21.0306 2.00000
35 -20.9955 2.00000
36 -20.9728 2.00000
37 -20.8953 2.00000
38 -16.9772 2.00000
39 -14.8538 2.00000
40 -14.4230 2.00000
41 -13.1673 2.00000
42 -13.0332 2.00000
43 -12.9267 2.00000
44 -12.8758 2.00000
45 -12.8222 2.00000
46 -12.6391 2.00000
47 -12.6123 2.00000
48 -12.5011 2.00000
49 -12.3577 2.00000
50 -12.2807 2.00000
51 -12.2409 2.00000
52 -12.1606 2.00000
53 -12.0871 2.00000
54 -12.0681 2.00000
55 -11.9598 2.00000
56 -11.9190 2.00000
57 -11.8436 2.00000
58 -11.7691 2.00000
59 -11.7182 2.00000
60 -11.6831 2.00000
61 -11.6009 2.00000
62 -11.5601 2.00000
63 -11.4695 2.00000
64 -11.4237 2.00000
65 -11.3402 2.00000
66 -11.2979 2.00000
67 -11.2537 2.00000
68 -11.2135 2.00000
69 -11.1834 2.00000
70 -11.1136 2.00000
71 -11.0778 2.00000
72 -10.9761 2.00000
73 -10.8314 2.00000
74 -10.7746 2.00000
75 -10.7143 2.00000
76 -10.6279 2.00000
77 -10.5915 2.00000
78 -10.5205 2.00000
79 -10.3825 2.00000
80 -10.3560 2.00000
81 -10.3103 2.00000
82 -10.2457 2.00000
83 -10.2240 2.00000
84 -10.1857 2.00000
85 -10.1558 2.00000
86 -10.1079 2.00000
87 -10.0612 2.00000
88 -10.0391 2.00000
89 -9.9960 2.00000
90 -9.9424 2.00000
91 -9.9116 2.00000
92 -9.8901 2.00000
93 -9.8312 2.00000
94 -9.7884 2.00000
95 -9.7631 2.00000
96 -9.7149 2.00000
97 -9.6619 2.00000
98 -9.6348 2.00000
99 -9.6129 2.00000
100 -9.5576 2.00000
101 -9.5357 2.00000
102 -9.4964 2.00000
103 -9.4618 2.00000
104 -9.4139 2.00000
105 -9.3556 2.00000
106 -9.3072 2.00000
107 -9.2744 2.00000
108 -9.2532 2.00000
109 -9.2083 2.00000
110 -9.1712 2.00000
111 -9.1230 2.00000
112 -9.1053 2.00000
113 -9.0731 2.00000
114 -9.0276 2.00000
115 -8.9860 2.00000
116 -8.9256 2.00000
117 -8.8468 2.00000
118 -8.8200 2.00000
119 -8.7859 2.00000
120 -8.7555 2.00000
121 -8.7223 2.00000
122 -8.6657 2.00000
123 -8.6523 2.00000
124 -8.6056 2.00000
125 -8.5895 2.00000
126 -8.5439 2.00000
127 -8.4755 2.00000
128 -8.4454 2.00000
129 -8.3935 2.00000
130 -8.3547 2.00000
131 -8.3012 2.00000
132 -8.2604 2.00000
133 -8.2169 2.00000
134 -8.1577 2.00000
135 -8.1317 2.00000
136 -8.1065 2.00000
137 -8.0673 2.00000
138 -8.0453 2.00000
139 -8.0228 2.00000
140 -7.9853 2.00000
141 -7.9344 2.00000
142 -7.8703 2.00000
143 -7.8471 2.00000
144 -7.8301 2.00000
145 -7.7991 2.00000
146 -7.7615 2.00000
147 -7.7376 2.00000
148 -7.6795 2.00000
149 -7.6377 2.00000
150 -7.6058 2.00000
151 -7.5753 2.00000
152 -7.5289 2.00000
153 -7.5057 2.00000
154 -7.4946 2.00000
155 -7.4417 2.00000
156 -7.4263 2.00000
157 -7.3752 2.00000
158 -7.3518 2.00000
159 -7.3291 2.00000
160 -7.3068 2.00000
161 -7.2713 2.00000
162 -7.2553 2.00000
163 -7.2194 2.00000
164 -7.1879 2.00000
165 -7.1457 2.00000
166 -7.1171 2.00000
167 -7.1036 2.00000
168 -7.0698 2.00000
169 -7.0470 2.00000
170 -7.0168 2.00000
171 -6.9833 2.00000
172 -6.9291 2.00000
173 -6.9062 2.00000
174 -6.8449 2.00000
175 -6.8377 2.00000
176 -6.8283 2.00000
177 -6.8199 2.00000
178 -6.8144 2.00000
179 -6.7501 2.00000
180 -6.6883 2.00000
181 -6.6756 2.00000
182 -6.6492 2.00000
183 -6.6310 2.00000
184 -6.5699 2.00000
185 -6.5343 2.00000
186 -6.5114 2.00000
187 -6.4815 2.00000
188 -6.4555 2.00000
189 -6.3840 2.00000
190 -6.3605 2.00000
191 -6.3290 2.00000
192 -6.2964 2.00000
193 -6.2824 2.00000
194 -6.2480 2.00000
195 -6.1401 2.00000
196 -6.1297 2.00000
197 -6.1023 2.00000
198 -6.0899 2.00000
199 -6.0498 2.00000
200 -6.0058 2.00000
201 -5.9855 2.00000
202 -5.9471 2.00000
203 -5.9159 2.00000
204 -5.8939 2.00000
205 -5.8487 2.00000
206 -5.8370 2.00000
207 -5.7976 2.00000
208 -5.7721 2.00000
209 -5.7610 2.00000
210 -5.7255 2.00000
211 -5.6775 2.00000
212 -5.6281 2.00000
213 -5.6112 2.00000
214 -5.5581 2.00000
215 -5.5131 2.00000
216 -5.4934 2.00000
217 -5.4525 2.00000
218 -5.4236 2.00000
219 -5.4077 2.00000
220 -5.3126 2.00000
221 -5.2722 2.00000
222 -5.2240 2.00000
223 -5.1299 2.00000
224 -5.0709 2.00000
225 -5.0290 2.00000
226 -4.9991 2.00000
227 -4.9706 2.00000
228 -4.9470 2.00000
229 -4.9126 2.00000
230 -4.8288 2.00000
231 -4.7841 2.00000
232 -4.7295 2.00000
233 -4.6811 2.00000
234 -4.6426 2.00000
235 -4.6139 2.00000
236 -4.5792 2.00000
237 -4.5205 2.00000
238 -4.4632 2.00000
239 -4.4240 2.00000
240 -4.3708 2.00000
241 -4.3045 2.00000
242 -4.2346 2.00000
243 -4.1903 2.00000
244 -4.1550 2.00000
245 -4.0720 2.00000
246 -4.0474 2.00000
247 -3.9518 2.00000
248 -3.9388 2.00000
249 -3.8993 2.00000
250 -3.8796 2.00000
251 -3.8287 2.00000
252 -3.7978 2.00000
253 -3.7488 2.00000
254 -3.7194 2.00000
255 -3.6446 2.00000
256 -3.6324 2.00000
257 -3.5223 2.00000
258 -3.4810 2.00000
259 -3.4409 2.00000
260 -3.4035 2.00000
261 -3.3730 2.00000
262 -3.3445 2.00000
263 -3.2372 2.00000
264 -3.1850 2.00000
265 -3.1361 2.00000
266 -3.0434 2.00000
267 -2.9464 2.00000
268 -2.9067 2.00000
269 -2.8738 2.00000
270 -2.8048 2.00000
271 -2.7819 2.00001
272 -2.7550 2.00002
273 -2.6996 2.00009
274 -2.6557 2.00032
275 -2.6121 2.00097
276 -2.5941 2.00149
277 -2.5408 2.00479
278 -2.5124 2.00832
279 -2.4847 2.01360
280 -2.4454 2.02499
281 -2.4080 2.04012
282 -2.3605 2.06138
283 -2.3015 2.06799
284 -2.2554 2.02381
285 -2.2414 1.99595
286 -2.2175 1.92891
287 -2.1750 1.74105
288 -2.1260 1.41722
289 -2.1018 1.22558
290 -2.0620 0.89167
291 -2.0067 0.45872
292 -1.9241 0.04547
293 -1.8948 -0.02293
294 -1.8299 -0.07092
295 -1.7738 -0.05483
296 -1.6522 -0.01090
297 -1.6247 -0.00655
298 -1.5795 -0.00257
299 -1.5126 -0.00052
300 -1.4112 -0.00003
301 -1.3652 -0.00001
302 -1.2951 -0.00000
303 -1.2867 -0.00000
304 -1.2126 -0.00000
305 -1.1741 -0.00000
306 -1.0511 -0.00000
307 -1.0155 -0.00000
308 -0.8694 -0.00000
309 -0.8185 -0.00000
310 -0.7111 -0.00000
311 -0.6742 -0.00000
312 -0.6008 -0.00000
313 -0.5619 -0.00000
314 -0.5249 -0.00000
315 -0.4868 -0.00000
316 -0.3959 -0.00000
317 -0.3434 -0.00000
318 -0.2849 -0.00000
319 -0.2368 -0.00000
320 -0.1950 -0.00000
321 -0.1714 -0.00000
322 -0.0878 -0.00000
323 -0.0371 -0.00000
324 0.0158 -0.00000
325 0.0546 -0.00000
326 0.0930 -0.00000
327 0.1337 -0.00000
328 0.1442 -0.00000
329 0.1788 -0.00000
330 0.2220 -0.00000
331 0.2528 -0.00000
332 0.3095 -0.00000
333 0.3334 -0.00000
334 0.3625 -0.00000
335 0.4352 -0.00000
336 0.4884 -0.00000
337 0.5023 -0.00000
338 0.5566 -0.00000
339 0.6358 -0.00000
340 0.6539 -0.00000
341 0.6979 -0.00000
342 0.7052 -0.00000
343 0.7285 -0.00000
344 0.7744 -0.00000
345 0.8051 -0.00000
346 0.8383 -0.00000
347 0.8880 -0.00000
348 0.9144 -0.00000
349 0.9972 -0.00000
350 1.0250 -0.00000
351 1.0453 -0.00000
352 1.0682 -0.00000
353 1.0906 -0.00000
354 1.1324 -0.00000
355 1.1616 -0.00000
356 1.1933 -0.00000
357 1.2359 -0.00000
358 1.2510 -0.00000
359 1.2584 -0.00000
360 1.3009 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1011 2.00000
2 -23.9239 2.00000
3 -23.7904 2.00000
4 -23.7506 2.00000
5 -23.6981 2.00000
6 -23.6699 2.00000
7 -23.6346 2.00000
8 -23.6035 2.00000
9 -23.5617 2.00000
10 -23.4777 2.00000
11 -23.3485 2.00000
12 -23.2614 2.00000
13 -23.0400 2.00000
14 -23.0060 2.00000
15 -22.9002 2.00000
16 -22.8479 2.00000
17 -22.8155 2.00000
18 -22.6213 2.00000
19 -22.5639 2.00000
20 -22.5143 2.00000
21 -22.3871 2.00000
22 -22.3731 2.00000
23 -22.2858 2.00000
24 -22.0289 2.00000
25 -21.9920 2.00000
26 -21.7926 2.00000
27 -21.7882 2.00000
28 -21.6161 2.00000
29 -21.5970 2.00000
30 -21.4859 2.00000
31 -21.4110 2.00000
32 -21.1263 2.00000
33 -21.0678 2.00000
34 -21.0318 2.00000
35 -20.9942 2.00000
36 -20.9729 2.00000
37 -20.8953 2.00000
38 -16.9772 2.00000
39 -14.8538 2.00000
40 -14.4230 2.00000
41 -13.2279 2.00000
42 -13.1221 2.00000
43 -12.9104 2.00000
44 -12.7372 2.00000
45 -12.6085 2.00000
46 -12.5707 2.00000
47 -12.5340 2.00000
48 -12.4806 2.00000
49 -12.4177 2.00000
50 -12.3952 2.00000
51 -12.3420 2.00000
52 -12.2922 2.00000
53 -12.2091 2.00000
54 -12.1235 2.00000
55 -11.9151 2.00000
56 -11.8905 2.00000
57 -11.8464 2.00000
58 -11.7873 2.00000
59 -11.7227 2.00000
60 -11.6754 2.00000
61 -11.6171 2.00000
62 -11.5469 2.00000
63 -11.5116 2.00000
64 -11.3958 2.00000
65 -11.3423 2.00000
66 -11.2875 2.00000
67 -11.2148 2.00000
68 -11.1755 2.00000
69 -11.1270 2.00000
70 -11.0760 2.00000
71 -10.9985 2.00000
72 -10.9567 2.00000
73 -10.8791 2.00000
74 -10.7949 2.00000
75 -10.7355 2.00000
76 -10.6571 2.00000
77 -10.5800 2.00000
78 -10.5072 2.00000
79 -10.4423 2.00000
80 -10.3809 2.00000
81 -10.3303 2.00000
82 -10.2782 2.00000
83 -10.2278 2.00000
84 -10.2197 2.00000
85 -10.1435 2.00000
86 -10.1054 2.00000
87 -10.0649 2.00000
88 -10.0262 2.00000
89 -9.9770 2.00000
90 -9.9378 2.00000
91 -9.8895 2.00000
92 -9.8590 2.00000
93 -9.8083 2.00000
94 -9.7777 2.00000
95 -9.7078 2.00000
96 -9.6764 2.00000
97 -9.6612 2.00000
98 -9.6375 2.00000
99 -9.5679 2.00000
100 -9.5383 2.00000
101 -9.4967 2.00000
102 -9.4600 2.00000
103 -9.4476 2.00000
104 -9.3914 2.00000
105 -9.3625 2.00000
106 -9.3220 2.00000
107 -9.2626 2.00000
108 -9.2254 2.00000
109 -9.1949 2.00000
110 -9.1657 2.00000
111 -9.1270 2.00000
112 -9.0626 2.00000
113 -9.0537 2.00000
114 -9.0273 2.00000
115 -9.0236 2.00000
116 -8.9017 2.00000
117 -8.8634 2.00000
118 -8.8122 2.00000
119 -8.7666 2.00000
120 -8.7369 2.00000
121 -8.7194 2.00000
122 -8.6723 2.00000
123 -8.6466 2.00000
124 -8.6375 2.00000
125 -8.5698 2.00000
126 -8.5498 2.00000
127 -8.4879 2.00000
128 -8.4496 2.00000
129 -8.4365 2.00000
130 -8.3833 2.00000
131 -8.3585 2.00000
132 -8.3308 2.00000
133 -8.2744 2.00000
134 -8.2204 2.00000
135 -8.1902 2.00000
136 -8.1690 2.00000
137 -8.1358 2.00000
138 -8.0561 2.00000
139 -8.0407 2.00000
140 -7.9768 2.00000
141 -7.9715 2.00000
142 -7.9241 2.00000
143 -7.8983 2.00000
144 -7.8638 2.00000
145 -7.8518 2.00000
146 -7.8140 2.00000
147 -7.7811 2.00000
148 -7.7205 2.00000
149 -7.6799 2.00000
150 -7.6059 2.00000
151 -7.5767 2.00000
152 -7.5624 2.00000
153 -7.5315 2.00000
154 -7.4642 2.00000
155 -7.4414 2.00000
156 -7.3935 2.00000
157 -7.3771 2.00000
158 -7.3387 2.00000
159 -7.3203 2.00000
160 -7.3012 2.00000
161 -7.2661 2.00000
162 -7.2249 2.00000
163 -7.1838 2.00000
164 -7.1470 2.00000
165 -7.1092 2.00000
166 -7.0935 2.00000
167 -7.0887 2.00000
168 -7.0530 2.00000
169 -7.0245 2.00000
170 -7.0000 2.00000
171 -6.9481 2.00000
172 -6.8896 2.00000
173 -6.8738 2.00000
174 -6.8449 2.00000
175 -6.8325 2.00000
176 -6.8282 2.00000
177 -6.8200 2.00000
178 -6.7853 2.00000
179 -6.7332 2.00000
180 -6.6966 2.00000
181 -6.6407 2.00000
182 -6.6176 2.00000
183 -6.5984 2.00000
184 -6.5671 2.00000
185 -6.5265 2.00000
186 -6.5051 2.00000
187 -6.4450 2.00000
188 -6.4269 2.00000
189 -6.3694 2.00000
190 -6.3119 2.00000
191 -6.2758 2.00000
192 -6.2546 2.00000
193 -6.2443 2.00000
194 -6.2085 2.00000
195 -6.1408 2.00000
196 -6.0950 2.00000
197 -6.0761 2.00000
198 -6.0362 2.00000
199 -6.0132 2.00000
200 -6.0029 2.00000
201 -5.9804 2.00000
202 -5.9543 2.00000
203 -5.8980 2.00000
204 -5.8740 2.00000
205 -5.8610 2.00000
206 -5.8415 2.00000
207 -5.8243 2.00000
208 -5.7961 2.00000
209 -5.7562 2.00000
210 -5.7441 2.00000
211 -5.7167 2.00000
212 -5.6751 2.00000
213 -5.6555 2.00000
214 -5.6064 2.00000
215 -5.5770 2.00000
216 -5.5442 2.00000
217 -5.5281 2.00000
218 -5.4892 2.00000
219 -5.4369 2.00000
220 -5.4167 2.00000
221 -5.3444 2.00000
222 -5.2455 2.00000
223 -5.1454 2.00000
224 -5.0419 2.00000
225 -4.9896 2.00000
226 -4.9501 2.00000
227 -4.8414 2.00000
228 -4.7495 2.00000
229 -4.7167 2.00000
230 -4.6976 2.00000
231 -4.6608 2.00000
232 -4.6195 2.00000
233 -4.5872 2.00000
234 -4.5332 2.00000
235 -4.5018 2.00000
236 -4.4812 2.00000
237 -4.4645 2.00000
238 -4.4410 2.00000
239 -4.3705 2.00000
240 -4.3633 2.00000
241 -4.3175 2.00000
242 -4.2805 2.00000
243 -4.2628 2.00000
244 -4.2230 2.00000
245 -4.1989 2.00000
246 -4.1682 2.00000
247 -4.1301 2.00000
248 -4.0807 2.00000
249 -4.0631 2.00000
250 -4.0123 2.00000
251 -3.9922 2.00000
252 -3.9437 2.00000
253 -3.8875 2.00000
254 -3.7967 2.00000
255 -3.6864 2.00000
256 -3.6082 2.00000
257 -3.5317 2.00000
258 -3.5094 2.00000
259 -3.4543 2.00000
260 -3.4371 2.00000
261 -3.3902 2.00000
262 -3.2881 2.00000
263 -3.2247 2.00000
264 -3.1634 2.00000
265 -3.0990 2.00000
266 -2.9918 2.00000
267 -2.9266 2.00000
268 -2.8510 2.00000
269 -2.8168 2.00000
270 -2.8009 2.00000
271 -2.7371 2.00003
272 -2.7181 2.00005
273 -2.6710 2.00021
274 -2.6370 2.00052
275 -2.5950 2.00146
276 -2.5608 2.00315
277 -2.5305 2.00589
278 -2.5102 2.00867
279 -2.4736 2.01631
280 -2.4553 2.02165
281 -2.4416 2.02635
282 -2.4083 2.04000
283 -2.3707 2.05713
284 -2.3490 2.06559
285 -2.3207 2.07091
286 -2.2943 2.06499
287 -2.2851 2.05934
288 -2.2233 1.94744
289 -2.1302 1.44924
290 -2.0785 1.03104
291 -1.9766 0.26975
292 -1.8465 -0.06854
293 -1.8107 -0.06842
294 -1.7088 -0.02661
295 -1.6430 -0.00924
296 -1.6026 -0.00421
297 -1.5664 -0.00191
298 -1.5098 -0.00048
299 -1.4773 -0.00020
300 -1.3620 -0.00001
301 -1.2917 -0.00000
302 -1.2210 -0.00000
303 -1.1711 -0.00000
304 -1.1467 -0.00000
305 -1.0770 -0.00000
306 -0.9995 -0.00000
307 -0.9448 -0.00000
308 -0.9035 -0.00000
309 -0.8790 -0.00000
310 -0.7869 -0.00000
311 -0.7740 -0.00000
312 -0.7319 -0.00000
313 -0.6789 -0.00000
314 -0.5606 -0.00000
315 -0.4793 -0.00000
316 -0.4317 -0.00000
317 -0.3917 -0.00000
318 -0.3384 -0.00000
319 -0.2855 -0.00000
320 -0.2763 -0.00000
321 -0.2341 -0.00000
322 -0.1683 -0.00000
323 -0.1325 -0.00000
324 -0.0603 -0.00000
325 0.0800 -0.00000
326 0.1297 -0.00000
327 0.1578 -0.00000
328 0.1936 -0.00000
329 0.2359 -0.00000
330 0.2412 -0.00000
331 0.2811 -0.00000
332 0.3003 -0.00000
333 0.3381 -0.00000
334 0.3826 -0.00000
335 0.4092 -0.00000
336 0.4620 -0.00000
337 0.4839 -0.00000
338 0.5336 -0.00000
339 0.5528 -0.00000
340 0.6096 -0.00000
341 0.6308 -0.00000
342 0.6915 -0.00000
343 0.7064 -0.00000
344 0.7304 -0.00000
345 0.7665 -0.00000
346 0.8337 -0.00000
347 0.8716 -0.00000
348 0.9230 -0.00000
349 0.9817 -0.00000
350 0.9949 -0.00000
351 1.0202 -0.00000
352 1.0637 -0.00000
353 1.0975 -0.00000
354 1.1542 -0.00000
355 1.1793 -0.00000
356 1.1932 -0.00000
357 1.2289 -0.00000
358 1.2434 -0.00000
359 1.2786 -0.00000
360 1.3282 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0996 2.00000
2 -23.9217 2.00000
3 -23.7973 2.00000
4 -23.7408 2.00000
5 -23.7101 2.00000
6 -23.6833 2.00000
7 -23.6238 2.00000
8 -23.5924 2.00000
9 -23.5663 2.00000
10 -23.4816 2.00000
11 -23.3451 2.00000
12 -23.2526 2.00000
13 -23.0440 2.00000
14 -23.0041 2.00000
15 -22.9059 2.00000
16 -22.8475 2.00000
17 -22.8137 2.00000
18 -22.6252 2.00000
19 -22.5599 2.00000
20 -22.5163 2.00000
21 -22.3858 2.00000
22 -22.3728 2.00000
23 -22.2854 2.00000
24 -22.0300 2.00000
25 -21.9925 2.00000
26 -21.7930 2.00000
27 -21.7882 2.00000
28 -21.6160 2.00000
29 -21.5969 2.00000
30 -21.4850 2.00000
31 -21.4105 2.00000
32 -21.1262 2.00000
33 -21.0678 2.00000
34 -21.0306 2.00000
35 -20.9955 2.00000
36 -20.9728 2.00000
37 -20.8952 2.00000
38 -16.9772 2.00000
39 -14.8538 2.00000
40 -14.4230 2.00000
41 -13.1494 2.00000
42 -13.0741 2.00000
43 -12.9427 2.00000
44 -12.8245 2.00000
45 -12.7658 2.00000
46 -12.7135 2.00000
47 -12.6400 2.00000
48 -12.4936 2.00000
49 -12.3215 2.00000
50 -12.2790 2.00000
51 -12.2314 2.00000
52 -12.1736 2.00000
53 -12.1200 2.00000
54 -12.0128 2.00000
55 -11.9695 2.00000
56 -11.9201 2.00000
57 -11.8485 2.00000
58 -11.7669 2.00000
59 -11.7202 2.00000
60 -11.6369 2.00000
61 -11.6034 2.00000
62 -11.5695 2.00000
63 -11.5385 2.00000
64 -11.4631 2.00000
65 -11.4001 2.00000
66 -11.3371 2.00000
67 -11.2387 2.00000
68 -11.1695 2.00000
69 -11.1531 2.00000
70 -11.0718 2.00000
71 -10.9851 2.00000
72 -10.9233 2.00000
73 -10.8530 2.00000
74 -10.8067 2.00000
75 -10.7430 2.00000
76 -10.6564 2.00000
77 -10.5932 2.00000
78 -10.4761 2.00000
79 -10.4062 2.00000
80 -10.3323 2.00000
81 -10.3237 2.00000
82 -10.2501 2.00000
83 -10.2406 2.00000
84 -10.1882 2.00000
85 -10.1641 2.00000
86 -10.1070 2.00000
87 -10.0965 2.00000
88 -10.0492 2.00000
89 -10.0145 2.00000
90 -9.9664 2.00000
91 -9.8995 2.00000
92 -9.8759 2.00000
93 -9.8356 2.00000
94 -9.7996 2.00000
95 -9.7576 2.00000
96 -9.7096 2.00000
97 -9.6479 2.00000
98 -9.6181 2.00000
99 -9.5806 2.00000
100 -9.5605 2.00000
101 -9.5260 2.00000
102 -9.5131 2.00000
103 -9.4733 2.00000
104 -9.3959 2.00000
105 -9.3583 2.00000
106 -9.3119 2.00000
107 -9.2884 2.00000
108 -9.2285 2.00000
109 -9.1878 2.00000
110 -9.1633 2.00000
111 -9.1265 2.00000
112 -9.1079 2.00000
113 -9.0680 2.00000
114 -9.0328 2.00000
115 -8.9976 2.00000
116 -8.9387 2.00000
117 -8.8697 2.00000
118 -8.8178 2.00000
119 -8.7848 2.00000
120 -8.7286 2.00000
121 -8.7101 2.00000
122 -8.6674 2.00000
123 -8.6556 2.00000
124 -8.6111 2.00000
125 -8.5589 2.00000
126 -8.5214 2.00000
127 -8.5027 2.00000
128 -8.4416 2.00000
129 -8.3910 2.00000
130 -8.3471 2.00000
131 -8.3268 2.00000
132 -8.2851 2.00000
133 -8.2287 2.00000
134 -8.1795 2.00000
135 -8.1431 2.00000
136 -8.1082 2.00000
137 -8.0710 2.00000
138 -8.0358 2.00000
139 -8.0058 2.00000
140 -7.9462 2.00000
141 -7.9167 2.00000
142 -7.8866 2.00000
143 -7.8673 2.00000
144 -7.8341 2.00000
145 -7.8141 2.00000
146 -7.7599 2.00000
147 -7.6948 2.00000
148 -7.6818 2.00000
149 -7.6465 2.00000
150 -7.5769 2.00000
151 -7.5664 2.00000
152 -7.5375 2.00000
153 -7.5075 2.00000
154 -7.4925 2.00000
155 -7.4401 2.00000
156 -7.4241 2.00000
157 -7.3822 2.00000
158 -7.3576 2.00000
159 -7.3407 2.00000
160 -7.3096 2.00000
161 -7.2851 2.00000
162 -7.2564 2.00000
163 -7.2239 2.00000
164 -7.2002 2.00000
165 -7.1368 2.00000
166 -7.1286 2.00000
167 -7.0947 2.00000
168 -7.0590 2.00000
169 -7.0360 2.00000
170 -6.9911 2.00000
171 -6.9829 2.00000
172 -6.9226 2.00000
173 -6.8808 2.00000
174 -6.8449 2.00000
175 -6.8296 2.00000
176 -6.8282 2.00000
177 -6.8199 2.00000
178 -6.8130 2.00000
179 -6.7704 2.00000
180 -6.7374 2.00000
181 -6.6889 2.00000
182 -6.6482 2.00000
183 -6.6202 2.00000
184 -6.6005 2.00000
185 -6.5609 2.00000
186 -6.5434 2.00000
187 -6.4950 2.00000
188 -6.4562 2.00000
189 -6.3755 2.00000
190 -6.3619 2.00000
191 -6.3041 2.00000
192 -6.2722 2.00000
193 -6.2618 2.00000
194 -6.2434 2.00000
195 -6.1664 2.00000
196 -6.1296 2.00000
197 -6.0931 2.00000
198 -6.0813 2.00000
199 -6.0530 2.00000
200 -6.0155 2.00000
201 -5.9594 2.00000
202 -5.9373 2.00000
203 -5.9331 2.00000
204 -5.8959 2.00000
205 -5.8376 2.00000
206 -5.8322 2.00000
207 -5.8003 2.00000
208 -5.7896 2.00000
209 -5.7671 2.00000
210 -5.7483 2.00000
211 -5.6879 2.00000
212 -5.6626 2.00000
213 -5.6314 2.00000
214 -5.5435 2.00000
215 -5.5292 2.00000
216 -5.4980 2.00000
217 -5.4917 2.00000
218 -5.4309 2.00000
219 -5.3643 2.00000
220 -5.2813 2.00000
221 -5.2302 2.00000
222 -5.1955 2.00000
223 -5.1183 2.00000
224 -5.0916 2.00000
225 -5.0197 2.00000
226 -4.9792 2.00000
227 -4.9392 2.00000
228 -4.9046 2.00000
229 -4.8511 2.00000
230 -4.7724 2.00000
231 -4.7477 2.00000
232 -4.7164 2.00000
233 -4.6897 2.00000
234 -4.6443 2.00000
235 -4.5771 2.00000
236 -4.5329 2.00000
237 -4.5086 2.00000
238 -4.4450 2.00000
239 -4.4183 2.00000
240 -4.3509 2.00000
241 -4.3408 2.00000
242 -4.3003 2.00000
243 -4.2131 2.00000
244 -4.1833 2.00000
245 -4.1405 2.00000
246 -4.1013 2.00000
247 -4.0643 2.00000
248 -4.0189 2.00000
249 -3.9818 2.00000
250 -3.9594 2.00000
251 -3.8686 2.00000
252 -3.8343 2.00000
253 -3.7480 2.00000
254 -3.6762 2.00000
255 -3.6438 2.00000
256 -3.5493 2.00000
257 -3.5020 2.00000
258 -3.4612 2.00000
259 -3.4000 2.00000
260 -3.3752 2.00000
261 -3.3339 2.00000
262 -3.2976 2.00000
263 -3.2402 2.00000
264 -3.1716 2.00000
265 -3.0923 2.00000
266 -3.0529 2.00000
267 -2.9890 2.00000
268 -2.9332 2.00000
269 -2.8791 2.00000
270 -2.8291 2.00000
271 -2.7796 2.00001
272 -2.7056 2.00008
273 -2.6723 2.00020
274 -2.6578 2.00030
275 -2.6070 2.00110
276 -2.5712 2.00251
277 -2.5485 2.00409
278 -2.5117 2.00843
279 -2.4624 2.01945
280 -2.4460 2.02478
281 -2.4326 2.02974
282 -2.3745 2.05547
283 -2.3372 2.06884
284 -2.3016 2.06804
285 -2.2691 2.04371
286 -2.2013 1.86772
287 -2.1796 1.76557
288 -2.1506 1.59287
289 -2.0635 0.90412
290 -2.0421 0.72692
291 -2.0122 0.49719
292 -1.9941 0.37452
293 -1.9429 0.10991
294 -1.8542 -0.06558
295 -1.6801 -0.01740
296 -1.6552 -0.01149
297 -1.5758 -0.00236
298 -1.5088 -0.00047
299 -1.4105 -0.00003
300 -1.3798 -0.00001
301 -1.3202 -0.00000
302 -1.2818 -0.00000
303 -1.2455 -0.00000
304 -1.1874 -0.00000
305 -1.1391 -0.00000
306 -1.1169 -0.00000
307 -1.0373 -0.00000
308 -0.8925 -0.00000
309 -0.8237 -0.00000
310 -0.8067 -0.00000
311 -0.6946 -0.00000
312 -0.6705 -0.00000
313 -0.5831 -0.00000
314 -0.5144 -0.00000
315 -0.4602 -0.00000
316 -0.3762 -0.00000
317 -0.3347 -0.00000
318 -0.2885 -0.00000
319 -0.2496 -0.00000
320 -0.2003 -0.00000
321 -0.1182 -0.00000
322 -0.1089 -0.00000
323 -0.0477 -0.00000
324 -0.0177 -0.00000
325 0.0376 -0.00000
326 0.1066 -0.00000
327 0.1386 -0.00000
328 0.1954 -0.00000
329 0.2385 -0.00000
330 0.2424 -0.00000
331 0.3206 -0.00000
332 0.3375 -0.00000
333 0.3583 -0.00000
334 0.3936 -0.00000
335 0.4399 -0.00000
336 0.4921 -0.00000
337 0.5429 -0.00000
338 0.5519 -0.00000
339 0.5708 -0.00000
340 0.6199 -0.00000
341 0.6441 -0.00000
342 0.6592 -0.00000
343 0.7072 -0.00000
344 0.7224 -0.00000
345 0.7500 -0.00000
346 0.8268 -0.00000
347 0.8490 -0.00000
348 0.8876 -0.00000
349 0.9162 -0.00000
350 0.9528 -0.00000
351 0.9784 -0.00000
352 1.0214 -0.00000
353 1.0517 -0.00000
354 1.0831 -0.00000
355 1.1332 -0.00000
356 1.1528 -0.00000
357 1.1851 -0.00000
358 1.2087 -0.00000
359 1.2428 -0.00000
360 1.3308 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0997 2.00000
2 -23.9217 2.00000
3 -23.7962 2.00000
4 -23.7471 2.00000
5 -23.7052 2.00000
6 -23.6750 2.00000
7 -23.6357 2.00000
8 -23.5927 2.00000
9 -23.5634 2.00000
10 -23.4787 2.00000
11 -23.3466 2.00000
12 -23.2534 2.00000
13 -23.0424 2.00000
14 -23.0051 2.00000
15 -22.9053 2.00000
16 -22.8476 2.00000
17 -22.8149 2.00000
18 -22.6233 2.00000
19 -22.5618 2.00000
20 -22.5159 2.00000
21 -22.3855 2.00000
22 -22.3729 2.00000
23 -22.2856 2.00000
24 -22.0300 2.00000
25 -21.9925 2.00000
26 -21.7932 2.00000
27 -21.7880 2.00000
28 -21.6160 2.00000
29 -21.5969 2.00000
30 -21.4850 2.00000
31 -21.4106 2.00000
32 -21.1262 2.00000
33 -21.0678 2.00000
34 -21.0306 2.00000
35 -20.9955 2.00000
36 -20.9728 2.00000
37 -20.8953 2.00000
38 -16.9772 2.00000
39 -14.8538 2.00000
40 -14.4229 2.00000
41 -13.1663 2.00000
42 -13.0190 2.00000
43 -12.9549 2.00000
44 -12.8764 2.00000
45 -12.8093 2.00000
46 -12.6799 2.00000
47 -12.5620 2.00000
48 -12.4735 2.00000
49 -12.4107 2.00000
50 -12.2743 2.00000
51 -12.2336 2.00000
52 -12.1713 2.00000
53 -12.0954 2.00000
54 -12.0164 2.00000
55 -11.9480 2.00000
56 -11.9073 2.00000
57 -11.8618 2.00000
58 -11.7988 2.00000
59 -11.7322 2.00000
60 -11.6819 2.00000
61 -11.5889 2.00000
62 -11.5543 2.00000
63 -11.4943 2.00000
64 -11.4188 2.00000
65 -11.3716 2.00000
66 -11.3487 2.00000
67 -11.2666 2.00000
68 -11.2143 2.00000
69 -11.1630 2.00000
70 -11.1282 2.00000
71 -11.0134 2.00000
72 -10.9034 2.00000
73 -10.7994 2.00000
74 -10.7448 2.00000
75 -10.6782 2.00000
76 -10.6329 2.00000
77 -10.5827 2.00000
78 -10.5524 2.00000
79 -10.4375 2.00000
80 -10.3673 2.00000
81 -10.3235 2.00000
82 -10.2528 2.00000
83 -10.2462 2.00000
84 -10.2244 2.00000
85 -10.1572 2.00000
86 -10.1415 2.00000
87 -10.0816 2.00000
88 -10.0630 2.00000
89 -10.0124 2.00000
90 -9.9361 2.00000
91 -9.8966 2.00000
92 -9.8541 2.00000
93 -9.8308 2.00000
94 -9.7849 2.00000
95 -9.7593 2.00000
96 -9.7085 2.00000
97 -9.6405 2.00000
98 -9.6307 2.00000
99 -9.5930 2.00000
100 -9.5383 2.00000
101 -9.5012 2.00000
102 -9.4887 2.00000
103 -9.4622 2.00000
104 -9.4234 2.00000
105 -9.3700 2.00000
106 -9.3161 2.00000
107 -9.2730 2.00000
108 -9.2446 2.00000
109 -9.2077 2.00000
110 -9.1832 2.00000
111 -9.1236 2.00000
112 -9.0901 2.00000
113 -9.0601 2.00000
114 -9.0174 2.00000
115 -8.9626 2.00000
116 -8.9355 2.00000
117 -8.9008 2.00000
118 -8.8393 2.00000
119 -8.7887 2.00000
120 -8.7451 2.00000
121 -8.7217 2.00000
122 -8.6707 2.00000
123 -8.6463 2.00000
124 -8.6137 2.00000
125 -8.5874 2.00000
126 -8.5039 2.00000
127 -8.4822 2.00000
128 -8.4359 2.00000
129 -8.3799 2.00000
130 -8.3607 2.00000
131 -8.3053 2.00000
132 -8.2811 2.00000
133 -8.2359 2.00000
134 -8.1839 2.00000
135 -8.1589 2.00000
136 -8.1132 2.00000
137 -8.0756 2.00000
138 -8.0320 2.00000
139 -8.0000 2.00000
140 -7.9466 2.00000
141 -7.9195 2.00000
142 -7.8747 2.00000
143 -7.8644 2.00000
144 -7.8252 2.00000
145 -7.7970 2.00000
146 -7.7752 2.00000
147 -7.7250 2.00000
148 -7.6799 2.00000
149 -7.6367 2.00000
150 -7.5872 2.00000
151 -7.5602 2.00000
152 -7.5306 2.00000
153 -7.5139 2.00000
154 -7.4902 2.00000
155 -7.4534 2.00000
156 -7.3899 2.00000
157 -7.3657 2.00000
158 -7.3450 2.00000
159 -7.3421 2.00000
160 -7.3186 2.00000
161 -7.2909 2.00000
162 -7.2595 2.00000
163 -7.2333 2.00000
164 -7.1960 2.00000
165 -7.1575 2.00000
166 -7.1148 2.00000
167 -7.0895 2.00000
168 -7.0658 2.00000
169 -7.0354 2.00000
170 -7.0078 2.00000
171 -6.9798 2.00000
172 -6.9349 2.00000
173 -6.9057 2.00000
174 -6.8449 2.00000
175 -6.8351 2.00000
176 -6.8282 2.00000
177 -6.8199 2.00000
178 -6.7867 2.00000
179 -6.7670 2.00000
180 -6.7063 2.00000
181 -6.6759 2.00000
182 -6.6514 2.00000
183 -6.6113 2.00000
184 -6.5906 2.00000
185 -6.5763 2.00000
186 -6.5340 2.00000
187 -6.5296 2.00000
188 -6.4477 2.00000
189 -6.4019 2.00000
190 -6.3591 2.00000
191 -6.3159 2.00000
192 -6.2933 2.00000
193 -6.2613 2.00000
194 -6.2263 2.00000
195 -6.1498 2.00000
196 -6.1220 2.00000
197 -6.1121 2.00000
198 -6.0812 2.00000
199 -6.0301 2.00000
200 -5.9867 2.00000
201 -5.9690 2.00000
202 -5.9394 2.00000
203 -5.9253 2.00000
204 -5.9102 2.00000
205 -5.8479 2.00000
206 -5.8351 2.00000
207 -5.8020 2.00000
208 -5.7790 2.00000
209 -5.7630 2.00000
210 -5.7456 2.00000
211 -5.6907 2.00000
212 -5.6786 2.00000
213 -5.6315 2.00000
214 -5.5687 2.00000
215 -5.5339 2.00000
216 -5.5069 2.00000
217 -5.4876 2.00000
218 -5.4361 2.00000
219 -5.3478 2.00000
220 -5.2648 2.00000
221 -5.2314 2.00000
222 -5.1708 2.00000
223 -5.1149 2.00000
224 -5.0493 2.00000
225 -5.0284 2.00000
226 -4.9874 2.00000
227 -4.9478 2.00000
228 -4.8656 2.00000
229 -4.8460 2.00000
230 -4.7906 2.00000
231 -4.7627 2.00000
232 -4.7006 2.00000
233 -4.6691 2.00000
234 -4.6246 2.00000
235 -4.5982 2.00000
236 -4.5734 2.00000
237 -4.4999 2.00000
238 -4.4803 2.00000
239 -4.4323 2.00000
240 -4.4101 2.00000
241 -4.3570 2.00000
242 -4.3004 2.00000
243 -4.2798 2.00000
244 -4.1730 2.00000
245 -4.1322 2.00000
246 -4.1125 2.00000
247 -4.0490 2.00000
248 -4.0022 2.00000
249 -3.9472 2.00000
250 -3.8956 2.00000
251 -3.8638 2.00000
252 -3.7749 2.00000
253 -3.7334 2.00000
254 -3.7255 2.00000
255 -3.6188 2.00000
256 -3.5321 2.00000
257 -3.4955 2.00000
258 -3.4713 2.00000
259 -3.4104 2.00000
260 -3.3870 2.00000
261 -3.3606 2.00000
262 -3.3404 2.00000
263 -3.2070 2.00000
264 -3.1530 2.00000
265 -3.1041 2.00000
266 -3.0315 2.00000
267 -2.9853 2.00000
268 -2.9634 2.00000
269 -2.8733 2.00000
270 -2.8122 2.00000
271 -2.7773 2.00001
272 -2.7101 2.00007
273 -2.6835 2.00015
274 -2.6626 2.00026
275 -2.6178 2.00084
276 -2.5929 2.00153
277 -2.5594 2.00325
278 -2.5217 2.00699
279 -2.4839 2.01378
280 -2.4580 2.02078
281 -2.3766 2.05453
282 -2.3590 2.06198
283 -2.3184 2.07090
284 -2.2868 2.06052
285 -2.2649 2.03831
286 -2.2351 1.98083
287 -2.2114 1.90752
288 -2.1350 1.48407
289 -2.1077 1.27376
290 -2.0413 0.72059
291 -1.9665 0.21591
292 -1.9178 0.02751
293 -1.8756 -0.04947
294 -1.8263 -0.07082
295 -1.7545 -0.04599
296 -1.6907 -0.02049
297 -1.6040 -0.00433
298 -1.5673 -0.00195
299 -1.4621 -0.00013
300 -1.4208 -0.00004
301 -1.3589 -0.00001
302 -1.2772 -0.00000
303 -1.2126 -0.00000
304 -1.1879 -0.00000
305 -1.0854 -0.00000
306 -1.0541 -0.00000
307 -0.9918 -0.00000
308 -0.9112 -0.00000
309 -0.8365 -0.00000
310 -0.7944 -0.00000
311 -0.6833 -0.00000
312 -0.6357 -0.00000
313 -0.5885 -0.00000
314 -0.5403 -0.00000
315 -0.4376 -0.00000
316 -0.3918 -0.00000
317 -0.3604 -0.00000
318 -0.2747 -0.00000
319 -0.2434 -0.00000
320 -0.1787 -0.00000
321 -0.1578 -0.00000
322 -0.1149 -0.00000
323 -0.0515 -0.00000
324 0.0218 -0.00000
325 0.0690 -0.00000
326 0.1430 -0.00000
327 0.1612 -0.00000
328 0.1729 -0.00000
329 0.1947 -0.00000
330 0.2240 -0.00000
331 0.2765 -0.00000
332 0.3174 -0.00000
333 0.3731 -0.00000
334 0.3939 -0.00000
335 0.4145 -0.00000
336 0.4747 -0.00000
337 0.5047 -0.00000
338 0.5377 -0.00000
339 0.5728 -0.00000
340 0.6459 -0.00000
341 0.6659 -0.00000
342 0.6864 -0.00000
343 0.7188 -0.00000
344 0.7424 -0.00000
345 0.7940 -0.00000
346 0.8245 -0.00000
347 0.8325 -0.00000
348 0.8639 -0.00000
349 0.9331 -0.00000
350 0.9526 -0.00000
351 0.9884 -0.00000
352 1.0061 -0.00000
353 1.0503 -0.00000
354 1.0890 -0.00000
355 1.1113 -0.00000
356 1.1207 -0.00000
357 1.1891 -0.00000
358 1.2500 -0.00000
359 1.2768 -0.00000
360 1.3135 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.493 27.203 0.003 0.020 0.002 0.006 0.037 0.004
27.203 37.967 0.004 0.028 0.003 0.008 0.052 0.005
0.003 0.004 4.332 0.000 -0.002 8.080 0.001 -0.004
0.020 0.028 0.000 4.330 0.000 0.001 8.078 0.000
0.002 0.003 -0.002 0.000 4.327 -0.004 0.000 8.072
0.006 0.008 8.080 0.001 -0.004 15.083 0.001 -0.007
0.037 0.052 0.001 8.078 0.000 0.001 15.078 0.001
0.004 0.005 -0.004 0.000 8.072 -0.007 0.001 15.068
total augmentation occupancy for first ion, spin component: 1
7.503 -3.550 -1.178 2.124 0.077 0.453 -0.823 -0.031
-3.550 1.991 0.792 -1.608 -0.035 -0.272 0.557 0.017
-1.178 0.792 3.140 -0.481 -0.593 -0.902 0.155 0.299
2.124 -1.608 -0.481 4.177 -0.269 0.147 -1.236 0.119
0.077 -0.035 -0.593 -0.269 3.498 0.301 0.122 -0.905
0.453 -0.272 -0.902 0.147 0.301 0.283 -0.052 -0.119
-0.823 0.557 0.155 -1.236 0.122 -0.052 0.390 -0.045
-0.031 0.017 0.299 0.119 -0.905 -0.119 -0.045 0.262
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 181053.82206179792.49670************ -128.03261 -33.62707 58.00772
Hartree185427.63103184458.80706************ -148.13738 -21.79733 95.96587
E(xc) -2231.59814 -2227.38571 -2227.94649 -1.79050 0.06042 0.08507
Local ************************363740.58030 220.26902 59.28637 -163.89343
n-local 2007.97805 1882.30016 1930.18513 41.61028 -3.05492 -3.67522
augment -164.86279 -151.75766 -168.39610 -4.88044 0.67737 0.88776
Kinetic 7482.71128 7392.97180 7446.52410 32.82654 4.36692 21.56381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1918384 -27.5659561 5.3933815 11.8649140 5.9117627 8.9415910
in kB -2.4887758 -5.6271649 1.1009757 2.4220392 1.2067952 1.8252879
external PRESSURE = -2.3383217 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.469E+01 -.569E+02 0.185E+03 0.459E+01 0.554E+02 -.191E+03 -.704E+00 0.110E+01 0.469E+01 -.166E-05 0.574E-04 -.276E-04
-.246E+02 0.156E+02 0.157E+03 0.241E+02 -.155E+02 -.165E+03 -.336E+00 -.198E+00 0.763E+01 0.109E-04 -.482E-04 -.505E-04
0.243E+01 -.503E+01 0.408E+03 -.237E+01 0.504E+01 -.410E+03 -.136E-01 -.671E-01 0.167E+01 -.387E-05 0.367E-04 0.103E-04
0.308E+01 -.346E+01 0.410E+03 -.311E+01 0.365E+01 -.411E+03 0.113E+00 -.212E-01 0.137E+01 0.119E-04 0.306E-04 0.117E-04
0.949E+00 0.461E+01 0.292E+03 -.107E+00 -.425E+01 -.292E+03 -.443E+00 -.805E+00 -.153E+00 0.106E-04 0.142E-04 0.763E-05
0.142E+02 -.179E+02 0.163E+03 -.153E+02 0.205E+02 -.171E+03 0.163E+01 -.430E+01 0.704E+01 0.209E-04 0.535E-05 0.339E-04
0.163E+01 -.309E+01 0.517E+03 -.175E+01 0.319E+01 -.520E+03 0.129E+00 -.111E+00 0.255E+01 -.897E-06 0.265E-04 -.198E-04
0.245E+02 -.578E+02 0.186E+03 -.242E+02 0.574E+02 -.193E+03 0.493E+00 -.400E+00 0.658E+01 0.643E-05 0.110E-03 -.454E-04
-.663E+01 -.246E+01 0.423E+03 0.668E+01 0.224E+01 -.425E+03 0.144E+00 0.325E+00 0.159E+01 -.337E-05 -.175E-05 -.120E-04
0.464E+01 -.302E+01 0.415E+03 -.458E+01 0.291E+01 -.416E+03 -.158E-01 0.134E+00 0.130E+01 0.477E-05 0.112E-04 0.352E-06
-.101E+01 -.100E+02 0.291E+03 -.337E+00 0.929E+01 -.291E+03 0.118E+01 0.467E+00 0.106E+00 0.563E-05 0.349E-04 0.337E-05
-.123E+01 -.674E+01 0.184E+03 0.168E+01 0.562E+01 -.189E+03 -.109E+01 0.128E+01 0.422E+01 0.219E-04 -.379E-04 -.520E-04
-.131E+01 -.240E+01 0.522E+03 0.154E+01 0.208E+01 -.524E+03 -.178E+00 0.246E+00 0.250E+01 0.802E-06 0.322E-05 -.385E-04
-.184E+02 0.214E+02 0.229E+03 0.192E+02 -.219E+02 -.237E+03 -.190E+01 0.202E+00 0.761E+01 0.575E-04 -.541E-04 -.431E-04
-.493E+01 0.606E+01 0.425E+03 0.485E+01 -.606E+01 -.426E+03 -.824E-01 -.184E+00 0.809E+00 0.141E-04 -.275E-04 0.256E-04
-.590E+01 0.360E+01 0.413E+03 0.615E+01 -.377E+01 -.414E+03 -.368E+00 0.649E-01 0.116E+01 0.891E-05 -.302E-04 0.483E-05
-.191E+02 0.528E+01 0.302E+03 0.184E+02 -.560E+01 -.301E+03 0.685E+00 0.469E+00 -.232E+00 0.560E-05 -.356E-04 -.176E-04
-.548E+02 0.193E+02 0.199E+03 0.531E+02 -.191E+02 -.204E+03 0.145E+01 -.591E+00 0.315E+01 0.893E-05 -.343E-04 -.347E-04
-.354E+01 0.355E+01 0.524E+03 0.354E+01 -.385E+01 -.526E+03 -.367E-01 0.281E+00 0.232E+01 0.143E-04 -.212E-04 -.130E-04
-.112E+02 0.433E+02 0.166E+03 0.125E+02 -.443E+02 -.176E+03 -.167E+01 0.255E+01 0.113E+02 -.256E-04 -.199E-04 -.279E-04
0.205E+00 0.324E+01 0.412E+03 -.187E+00 -.310E+01 -.414E+03 -.296E+00 -.414E+00 0.152E+01 -.697E-06 -.740E-05 0.206E-04
-.388E+01 0.733E+01 0.407E+03 0.391E+01 -.692E+01 -.408E+03 0.120E+00 -.281E+00 0.113E+01 0.253E-04 -.229E-04 0.237E-04
-.805E+01 0.206E+02 0.303E+03 0.824E+01 -.204E+02 -.302E+03 0.135E+00 -.544E+00 -.200E+01 0.118E-04 -.395E-04 0.192E-04
-.127E+01 0.386E+01 0.517E+03 0.129E+01 -.327E+01 -.520E+03 0.187E-01 -.651E+00 0.284E+01 0.139E-04 -.203E-04 0.325E-05
-.511E+01 -.587E+01 0.410E+03 0.524E+01 0.541E+01 -.411E+03 0.377E-01 0.486E+00 0.156E+01 0.182E-04 0.307E-04 0.846E-05
-.847E+01 -.109E+02 0.280E+03 0.770E+01 0.107E+02 -.281E+03 0.433E+00 0.903E+00 0.158E+01 0.197E-04 0.527E-05 0.124E-04
0.420E+01 0.593E+00 0.403E+03 -.410E+01 -.775E+00 -.404E+03 -.186E+00 0.158E+00 0.913E+00 -.286E-04 0.906E-05 0.103E-04
-.118E+02 -.265E+02 0.172E+03 0.128E+02 0.249E+02 -.178E+03 -.177E+01 0.224E+01 0.532E+01 -.346E-04 0.592E-04 -.358E-04
-.958E+00 -.189E+01 0.514E+03 0.119E+01 0.144E+01 -.516E+03 -.210E+00 0.400E+00 0.240E+01 -.973E-05 0.196E-04 0.443E-05
0.368E+02 -.232E+02 0.163E+03 -.346E+02 0.230E+02 -.173E+03 -.146E+01 0.839E+00 0.919E+01 0.452E-04 0.969E-05 0.312E-04
-.457E+00 -.328E+01 0.518E+03 0.599E+00 0.319E+01 -.521E+03 -.167E+00 0.993E-01 0.292E+01 0.178E-04 0.261E-04 -.622E-05
0.124E+01 -.100E+02 0.427E+03 -.119E+01 0.978E+01 -.429E+03 -.119E-01 0.142E+00 0.149E+01 0.248E-05 0.260E-04 0.111E-04
0.777E+01 -.219E+02 0.294E+03 -.785E+01 0.218E+02 -.295E+03 -.136E+00 0.426E+00 0.123E+01 0.778E-05 0.275E-04 0.167E-04
-.624E+01 -.103E+02 0.413E+03 0.619E+01 0.101E+02 -.414E+03 0.326E-01 0.129E+00 0.909E+00 -.735E-05 0.399E-04 0.902E-05
-.145E+02 -.875E+01 0.296E+03 0.132E+02 0.826E+01 -.296E+03 0.119E+01 0.387E+00 -.722E+00 0.147E-05 0.492E-04 0.180E-04
-.557E+01 -.211E+02 0.205E+03 0.636E+01 0.200E+02 -.210E+03 -.951E+00 0.578E+00 0.434E+01 -.819E-04 0.116E-03 -.317E-05
-.168E+01 -.670E+01 0.524E+03 0.178E+01 0.620E+01 -.527E+03 -.885E-01 0.508E+00 0.275E+01 0.565E-05 0.264E-04 -.244E-04
0.103E+02 0.385E+02 0.198E+03 -.122E+02 -.375E+02 -.206E+03 0.154E+01 0.951E-01 0.790E+01 0.810E-05 0.798E-04 0.158E-04
0.349E+01 -.360E+01 0.525E+03 -.352E+01 0.351E+01 -.527E+03 0.261E-02 0.155E+00 0.267E+01 0.154E-05 0.126E-04 -.297E-04
0.532E+01 0.353E+01 0.413E+03 -.544E+01 -.353E+01 -.414E+03 -.112E+00 -.165E+00 0.133E+01 -.569E-05 -.222E-04 0.242E-09
0.154E+02 0.756E+01 0.297E+03 -.137E+02 -.675E+01 -.297E+03 -.178E+01 -.651E+00 -.572E+00 0.851E-05 -.866E-05 -.555E-05
0.284E+01 0.258E+01 0.427E+03 -.287E+01 -.210E+01 -.428E+03 0.210E+00 -.323E+00 0.904E+00 -.590E-05 -.830E-05 -.486E-05
-.226E+01 0.287E+01 0.325E+03 0.175E+01 -.318E+01 -.324E+03 0.898E+00 -.500E+00 -.145E+01 -.561E-05 0.221E-04 0.132E-04
0.331E+02 -.345E+02 0.193E+03 -.339E+02 0.363E+02 -.198E+03 0.110E+01 -.455E+01 0.139E+01 -.137E-04 -.509E-04 -.256E-04
0.349E+01 0.171E+01 0.525E+03 -.344E+01 -.183E+01 -.527E+03 -.258E-01 0.865E-01 0.250E+01 -.517E-05 -.640E-05 -.293E-04
0.753E+01 -.241E+02 0.197E+03 -.792E+01 0.245E+02 -.202E+03 0.123E+00 -.583E+00 0.289E+01 -.576E-05 -.814E-04 -.273E-04
0.102E+00 0.205E+01 0.519E+03 -.191E+00 -.217E+01 -.522E+03 0.479E-01 0.201E+00 0.261E+01 -.824E-06 -.190E-04 -.200E-04
0.135E+01 0.694E+01 0.410E+03 -.135E+01 -.722E+01 -.412E+03 0.156E-01 0.367E+00 0.163E+01 -.145E-04 -.363E-04 0.200E-04
0.259E+01 0.135E+01 0.289E+03 -.170E+01 -.909E+00 -.289E+03 -.108E+01 0.236E+00 -.508E-01 0.688E-06 -.443E-04 0.115E-04
0.847E+01 0.715E+01 0.418E+03 -.847E+01 -.712E+01 -.419E+03 -.272E-01 -.472E-01 0.129E+01 -.172E-04 -.279E-04 0.329E-04
0.134E+02 -.163E+01 0.292E+03 -.135E+02 0.135E+01 -.291E+03 -.825E-01 0.354E+00 -.302E+00 -.451E-05 -.327E-04 0.145E-04
-.983E+01 -.580E+01 0.162E+03 0.884E+01 0.629E+01 -.169E+03 0.645E+00 -.845E+00 0.602E+01 -.269E-04 0.138E-04 0.123E-04
0.200E+01 0.396E+01 0.518E+03 -.204E+01 -.414E+01 -.521E+03 0.776E-01 0.776E-01 0.263E+01 -.163E-04 -.252E-04 0.370E-06
0.185E+02 0.338E+02 0.158E+03 -.172E+02 -.330E+02 -.164E+03 -.222E-01 -.106E+01 0.461E+01 -.262E-04 -.303E-04 -.477E-04
-.145E+01 0.436E+01 0.516E+03 0.151E+01 -.442E+01 -.519E+03 -.132E+00 0.143E+00 0.287E+01 0.845E-05 -.319E-04 0.861E-05
0.232E+01 0.142E+02 0.282E+03 -.280E+01 -.143E+02 -.282E+03 0.371E+00 -.174E+00 -.452E+00 -.204E-04 -.137E-04 0.212E-05
0.221E+01 0.176E+01 0.517E+03 -.233E+01 -.154E+01 -.519E+03 0.970E-01 -.188E+00 0.225E+01 -.148E-04 -.377E-05 -.266E-05
0.154E+02 -.605E+01 0.286E+03 -.137E+02 0.697E+01 -.286E+03 -.169E+01 -.315E+00 -.445E+00 -.195E-04 0.324E-04 0.191E-05
-.118E+01 -.531E+01 0.517E+03 0.101E+01 0.524E+01 -.519E+03 0.989E-01 0.954E-01 0.254E+01 -.810E-05 0.328E-04 -.212E-04
-.910E+01 -.246E+02 0.304E+03 0.841E+01 0.243E+02 -.304E+03 0.238E-01 0.129E+01 -.130E+00 -.144E-04 0.404E-04 -.142E-04
-.209E+01 -.783E+00 0.527E+03 0.219E+01 0.819E+00 -.530E+03 -.148E+00 -.164E-01 0.278E+01 -.495E-06 0.662E-06 -.366E-04
0.339E+01 0.741E+01 0.316E+03 -.235E+01 -.730E+01 -.316E+03 -.848E+00 -.899E-01 -.396E+00 -.740E-05 -.327E-04 -.725E-05
0.128E+01 0.511E+01 0.526E+03 -.125E+01 -.453E+01 -.528E+03 -.343E-01 -.513E+00 0.228E+01 -.363E-05 -.176E-04 -.648E-05
0.138E+02 0.132E+02 0.294E+03 -.118E+02 -.124E+02 -.294E+03 -.181E+01 -.820E+00 0.419E-02 0.124E-05 -.136E-04 0.258E-04
-.233E+02 0.361E+02 -.363E+03 0.270E+02 -.544E+02 0.374E+03 -.375E+01 0.185E+02 -.108E+02 -.550E-04 0.113E-03 -.105E-03
0.500E+02 -.188E+02 -.694E+03 -.702E+02 0.256E+02 0.702E+03 0.206E+02 -.705E+01 -.798E+01 -.168E-03 0.741E-04 0.177E-04
-.440E+02 0.444E+02 -.317E+03 0.560E+02 -.517E+02 0.328E+03 -.123E+02 0.773E+01 -.112E+02 -.699E-04 -.872E-05 -.782E-04
0.293E+02 0.597E+02 -.709E+02 -.310E+02 -.702E+02 0.673E+02 0.235E+01 0.102E+02 0.407E+01 0.113E-04 -.473E-04 -.300E-04
0.567E+01 0.106E+02 -.411E+03 -.532E+01 -.814E+01 0.425E+03 -.213E+00 -.252E+01 -.139E+02 -.130E-04 0.335E-04 -.886E-04
-.488E+02 0.912E+02 -.651E+03 0.534E+02 -.107E+03 0.659E+03 -.445E+01 0.160E+02 -.766E+01 0.516E-05 -.132E-03 0.163E-03
0.187E+02 0.345E+01 -.323E+03 -.295E+02 -.457E+01 0.336E+03 0.107E+02 0.142E+01 -.127E+02 0.536E-04 -.649E-04 -.734E-04
-.419E+02 -.489E+02 -.245E+03 0.547E+02 0.674E+02 0.249E+03 -.131E+02 -.191E+02 -.397E+01 -.198E-04 -.119E-03 -.370E-04
-.195E+02 0.570E+02 -.727E+02 0.200E+02 -.787E+02 0.659E+02 -.703E+00 0.223E+02 0.668E+01 -.111E-04 0.593E-04 -.779E-04
-.290E+01 -.827E+02 -.310E+03 0.870E-01 0.895E+02 0.314E+03 0.269E+01 -.685E+01 -.329E+01 0.228E-04 0.987E-04 -.103E-03
-.310E+02 -.681E+02 -.581E+03 0.472E+02 0.797E+02 0.579E+03 -.164E+02 -.116E+02 0.278E+01 0.230E-03 0.905E-04 -.678E-05
0.960E+01 0.855E+01 -.178E+03 -.100E+02 -.141E+02 0.178E+03 0.450E+00 0.596E+01 0.257E+00 0.697E-05 0.546E-04 -.104E-03
0.101E+02 -.426E+02 -.158E+03 -.143E+02 0.509E+02 0.158E+03 0.419E+01 -.831E+01 0.775E+00 -.137E-04 0.732E-04 -.866E-04
-.323E+02 -.499E+02 -.283E+03 0.363E+02 0.540E+02 0.287E+03 -.368E+01 -.416E+01 -.343E+01 -.196E-05 0.844E-04 -.814E-04
-.467E+02 -.898E+02 -.588E+03 0.609E+02 0.102E+03 0.593E+03 -.143E+02 -.118E+02 -.486E+01 -.573E-05 0.103E-03 -.688E-04
-.295E+02 0.547E+02 -.772E+02 0.331E+02 -.758E+02 0.754E+02 -.304E+01 0.209E+02 0.222E+01 0.316E-04 0.764E-04 -.202E-04
0.320E+02 0.291E+01 -.612E+03 -.488E+02 0.124E+01 0.618E+03 0.168E+02 -.449E+01 -.550E+01 -.779E-05 -.885E-05 0.300E-04
-.352E+02 -.648E+02 -.225E+03 0.482E+02 0.714E+02 0.216E+03 -.130E+02 -.652E+01 0.937E+01 -.656E-05 0.481E-04 -.515E-04
-.528E+02 0.472E+02 -.317E+03 0.601E+02 -.566E+02 0.312E+03 -.737E+01 0.988E+01 0.523E+01 -.176E-04 -.476E-05 -.226E-04
0.342E+02 0.597E+00 -.942E+02 -.500E+02 0.133E+02 0.909E+02 0.158E+02 -.137E+02 0.336E+01 0.478E-04 -.105E-03 -.182E-04
-.474E+02 0.621E+02 -.243E+03 0.553E+02 -.724E+02 0.246E+03 -.796E+01 0.103E+02 -.293E+01 -.172E-04 -.204E-04 -.459E-04
0.694E+02 0.508E+02 -.120E+03 -.733E+02 -.563E+02 0.115E+03 0.408E+01 0.552E+01 0.531E+01 -.385E-04 -.520E-04 -.494E-04
-.304E+02 -.150E+02 -.125E+03 0.315E+02 -.108E+01 0.128E+03 -.109E+01 0.161E+02 -.254E+01 -.271E-04 0.843E-04 -.814E-04
-.137E+03 -.100E+02 -.224E+03 0.159E+03 0.151E+02 0.224E+03 -.224E+02 -.498E+01 0.997E+00 0.358E-04 -.108E-03 -.512E-04
0.219E+00 0.627E+02 -.635E+03 0.721E+00 -.784E+02 0.642E+03 -.628E+00 0.158E+02 -.713E+01 0.542E-04 -.255E-04 0.894E-04
0.743E+02 0.897E+01 -.387E+03 -.846E+02 -.504E+01 0.409E+03 0.101E+02 -.336E+01 -.218E+02 -.122E-04 -.818E-04 -.434E-04
0.572E+02 0.890E+02 -.243E+03 -.568E+02 -.105E+03 0.242E+03 -.513E+00 0.160E+02 0.610E+00 0.275E-04 0.202E-04 -.202E-04
0.691E+02 -.628E+02 0.124E+02 -.803E+02 0.728E+02 -.161E+02 0.109E+02 -.994E+01 0.361E+01 -.279E-04 0.431E-04 -.149E-04
-.243E+02 -.246E+02 -.275E+03 0.335E+02 0.353E+02 0.266E+03 -.903E+01 -.110E+02 0.901E+01 -.206E-04 0.709E-05 -.352E-04
0.185E+02 0.106E+02 -.426E+03 -.183E+02 -.224E+02 0.438E+03 -.236E+00 0.118E+02 -.121E+02 0.280E-04 -.144E-04 -.537E-04
0.464E+02 -.190E+02 -.479E+03 -.656E+02 0.285E+02 0.470E+03 0.193E+02 -.992E+01 0.970E+01 0.184E-04 0.706E-04 -.733E-04
0.664E+01 -.501E+02 -.447E+03 0.698E+01 0.548E+02 0.445E+03 -.136E+02 -.523E+01 0.272E+01 0.244E-04 0.663E-04 -.984E-04
0.179E+02 -.909E+01 -.748E+02 -.236E+02 0.202E+02 0.693E+02 0.568E+01 -.116E+02 0.549E+01 0.148E-04 0.135E-04 -.497E-04
0.648E+02 0.304E+02 -.329E+03 -.767E+02 -.236E+02 0.324E+03 0.119E+02 -.628E+01 0.366E+01 0.195E-04 0.380E-05 -.308E-04
0.573E+01 -.583E+02 -.348E+03 -.179E+01 0.684E+02 0.357E+03 -.391E+01 -.997E+01 -.869E+01 0.333E-04 0.187E-04 -.223E-04
-.523E+01 0.326E+02 0.915E+02 0.910E+01 -.343E+02 -.102E+03 -.377E+01 0.106E+01 0.109E+02 -.367E-04 -.689E-04 -.205E-04
-.454E+02 0.153E+03 -.632E+03 0.453E+02 -.181E+03 0.621E+03 0.244E+00 0.284E+02 0.106E+02 0.225E-04 0.155E-03 0.186E-03
0.272E+02 -.235E+01 -.286E+03 -.265E+02 0.422E+01 0.287E+03 -.603E+00 -.248E+01 -.921E+00 0.249E-04 0.119E-04 -.406E-04
-.432E+02 -.108E+02 -.354E+03 0.405E+02 0.737E+01 0.354E+03 0.292E+01 0.346E+01 0.950E+00 -.476E-04 -.697E-04 0.412E-04
0.196E+02 -.182E+02 -.358E+03 -.152E+02 0.149E+02 0.354E+03 -.385E+01 0.301E+01 0.407E+01 0.904E-04 0.348E-04 -.155E-04
-.105E+02 0.229E+02 -.339E+03 0.118E+02 -.211E+02 0.339E+03 -.126E+01 -.118E+01 -.558E-01 -.205E-04 0.940E-04 -.341E-04
0.238E+02 -.324E+02 -.356E+03 -.176E+02 0.316E+02 0.353E+03 -.635E+01 0.103E+01 0.296E+01 -.168E-04 0.261E-04 -.823E-04
0.519E+01 -.815E+01 -.376E+03 -.708E+01 0.897E+01 0.376E+03 0.188E+01 -.781E+00 -.384E+00 -.413E-04 0.453E-04 -.621E-04
-.172E+01 0.200E+02 -.255E+03 0.341E+01 -.166E+02 0.255E+03 -.146E+01 -.342E+01 -.188E+00 0.321E-04 0.376E-04 -.349E-06
-.199E+02 -.198E+02 -.380E+03 0.183E+02 0.167E+02 0.378E+03 0.175E+01 0.343E+01 0.265E+01 -.388E-04 -.311E-04 -.114E-05
0.621E+01 0.111E+02 -.351E+03 -.633E+01 -.102E+02 0.353E+03 0.659E-01 -.762E+00 -.124E+01 0.197E-04 -.168E-04 0.142E-04
0.216E+02 0.486E+02 -.312E+03 -.141E+02 -.511E+02 0.309E+03 -.743E+01 0.218E+01 0.337E+01 0.861E-04 -.486E-04 0.595E-05
-.454E+02 -.789E+02 -.272E+03 0.453E+02 0.748E+02 0.274E+03 -.307E-02 0.453E+01 -.202E+01 0.439E-04 0.105E-04 -.404E-04
-.408E+02 0.105E+02 -.283E+03 0.381E+02 -.860E+01 0.284E+03 0.268E+01 -.232E+01 -.101E+01 -.399E-04 0.591E-04 -.283E-05
-.337E+02 0.268E+02 -.275E+03 0.289E+02 -.300E+02 0.274E+03 0.511E+01 0.346E+01 0.947E+00 -.419E-04 -.482E-04 0.111E-04
0.409E+02 0.101E+02 -.208E+03 -.399E+02 -.940E+01 0.214E+03 -.766E+00 -.759E+00 -.726E+01 -.711E-04 0.171E-04 0.832E-05
0.276E+02 -.373E+02 -.405E+03 -.277E+02 0.398E+02 0.405E+03 0.620E+00 -.240E+01 0.570E+00 0.159E-05 0.124E-05 0.220E-04
0.127E+02 0.328E+01 -.248E+03 -.149E+02 -.126E+01 0.247E+03 0.228E+01 -.167E+01 0.128E+01 -.411E-05 0.548E-05 -.705E-04
-.373E+01 -.857E+01 -.361E+03 0.520E+01 0.113E+02 0.354E+03 -.155E+01 -.276E+01 0.712E+01 -.310E-05 0.122E-04 -.391E-04
-.334E+02 -.906E+00 -.396E+03 0.327E+02 -.258E+01 0.395E+03 0.714E+00 0.376E+01 0.743E+00 0.370E-05 0.290E-04 -.138E-05
0.131E+02 0.275E+02 -.269E+03 -.145E+02 -.238E+02 0.270E+03 0.168E+01 -.373E+01 -.832E+00 0.467E-04 0.267E-04 -.327E-05
0.274E+01 0.104E+02 -.431E+03 -.409E+01 -.583E+01 0.427E+03 0.128E+01 -.459E+01 0.317E+01 -.191E-04 -.150E-04 0.107E-04
-.309E+02 -.136E+02 -.357E+03 0.310E+02 0.989E+01 0.356E+03 -.908E+00 0.371E+01 0.588E+00 -.668E-04 -.251E-05 -.112E-04
0.459E+02 0.142E+02 -.367E+03 -.410E+02 -.165E+02 0.367E+03 -.514E+01 0.228E+01 -.232E+00 0.356E-04 -.402E-04 0.314E-06
-.564E+01 0.339E+02 -.342E+03 0.612E+01 -.299E+02 0.340E+03 -.925E+00 -.405E+01 0.237E+01 0.263E-04 0.347E-04 0.201E-04
0.120E+02 -.174E+02 -.305E+03 -.146E+02 0.195E+02 0.306E+03 0.269E+01 -.199E+01 -.980E+00 0.316E-04 0.329E-05 -.577E-04
-.497E+01 -.204E+00 -.265E+03 0.498E+01 0.187E+00 0.265E+03 -.128E-01 0.164E-01 -.116E+00 0.215E-05 -.133E-03 -.150E-04
0.135E+03 -.192E+02 -.569E+03 -.135E+03 0.190E+02 0.569E+03 0.384E-01 0.158E+00 0.730E+00 -.515E-04 0.485E-04 0.214E-03
0.761E+01 -.664E+02 -.556E+03 -.882E+01 0.690E+02 0.562E+03 0.125E+01 -.238E+01 -.493E+01 -.103E-03 0.185E-03 0.422E-03
-.889E+02 0.228E+02 -.608E+03 0.894E+02 -.238E+02 0.607E+03 0.648E+00 -.263E+00 -.483E+00 0.621E-05 -.357E-05 0.248E-03
0.435E+02 -.299E+02 -.677E+02 -.481E+02 0.329E+02 0.678E+02 0.459E+01 -.300E+01 -.132E+00 -.163E-04 -.280E-04 -.432E-05
0.981E+01 0.505E+02 -.778E+02 -.109E+02 -.556E+02 0.795E+02 0.111E+01 0.511E+01 -.168E+01 -.940E-06 -.337E-04 -.123E-04
-.215E+02 0.130E+01 -.313E+02 0.235E+02 -.144E+01 0.262E+02 -.197E+01 0.141E+00 0.510E+01 0.659E-05 -.342E-04 0.189E-04
0.461E+02 0.551E+02 -.141E+03 -.483E+02 -.598E+02 0.142E+03 0.243E+01 0.479E+01 -.258E+00 -.217E-04 0.911E-05 0.491E-04
0.501E+02 -.362E+02 -.107E+03 -.530E+02 0.390E+02 0.104E+03 0.309E+01 -.255E+01 0.358E+01 -.119E-04 -.341E-05 0.460E-04
0.271E+02 -.321E+02 -.180E+03 -.275E+02 0.341E+02 0.184E+03 0.607E+00 -.234E+01 -.461E+01 -.149E-04 0.110E-04 0.644E-04
-.143E+02 -.805E+02 -.122E+03 0.157E+02 0.869E+02 0.121E+03 -.106E+01 -.560E+01 0.982E+00 -.196E-04 0.128E-05 0.638E-04
0.257E+02 0.110E+02 -.120E+03 -.263E+02 -.114E+02 0.123E+03 0.992E-01 0.647E+00 -.252E+01 -.282E-04 0.116E-05 0.162E-04
-.370E+02 -.222E+02 -.889E+02 0.407E+02 0.244E+02 0.923E+02 -.374E+01 -.224E+01 -.335E+01 0.109E-04 -.306E-04 -.158E-04
-.243E+02 -.498E+02 -.166E+03 0.258E+02 0.554E+02 0.170E+03 -.117E+01 -.481E+01 -.336E+01 -.119E-04 -.755E-05 0.572E-04
0.103E+02 0.505E+02 -.168E+03 -.125E+02 -.548E+02 0.172E+03 0.205E+01 0.404E+01 -.330E+01 0.516E-05 -.594E-06 0.650E-04
-.639E+02 0.227E+02 -.125E+03 0.669E+02 -.239E+02 0.124E+03 -.402E+01 0.168E+01 0.197E+01 0.160E-04 -.144E-04 0.590E-04
-----------------------------------------------------------------------------------------------
0.289E+02 -.388E+02 -.112E+03 0.270E-12 -.320E-13 -.171E-12 -.290E+02 0.388E+02 0.112E+03 -.119E-03 0.777E-03 -.595E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.806182 -0.411218 -0.832345
-2.39143 18.28492 10.79530 -0.859845 -0.144994 -0.393874
8.90215 15.88120 8.06106 0.046861 -0.055081 0.041493
0.13751 17.08306 8.06106 0.084263 0.160814 0.058996
-0.53805 18.88584 9.42818 0.400331 -0.450609 0.054243
-1.04031 14.67935 10.79530 0.563883 -1.664364 -0.741595
-1.71587 16.48213 6.69394 0.013088 -0.016049 -0.085819
7.72433 13.47749 10.79530 0.781083 -0.710924 -0.484205
6.54652 11.07378 8.06106 0.193809 0.097908 0.056822
10.25328 12.27563 8.06106 0.043834 0.023509 -0.054978
9.57771 14.07842 9.42818 -0.164588 -0.251910 0.209674
9.07546 9.87192 10.79530 -0.642763 0.155264 -1.333240
8.39990 11.67470 6.69394 0.053313 -0.080931 -0.093469
5.36870 8.67006 10.79530 -1.127244 -0.221011 -0.025003
4.19088 6.26635 8.06106 -0.158937 -0.176813 -0.088270
7.89764 7.46821 8.06106 -0.112972 -0.096417 0.005266
7.22208 9.27099 9.42818 0.013184 0.152563 0.261369
6.71982 5.06449 10.79530 -0.255971 -0.429585 -1.076824
6.04426 6.86728 6.69394 -0.037731 -0.015609 0.006369
3.01306 3.86264 10.79530 -0.444560 1.506587 1.313259
1.83524 1.45892 8.06106 -0.277187 -0.271020 0.079240
5.54200 2.66078 8.06106 0.141778 0.126055 0.018504
4.86644 4.46357 9.42818 0.327197 -0.313541 -0.378964
3.68862 2.05985 6.69394 0.039174 -0.054136 -0.082159
3.84427 18.28492 8.06106 0.160321 0.028372 0.023291
6.21756 0.85800 9.42818 -0.337020 0.693541 0.476938
10.59988 0.25707 8.06106 -0.079253 -0.024233 -0.156867
6.37321 17.08306 10.79530 -0.799734 0.642139 -0.962146
5.69765 18.88584 6.69394 0.023888 -0.046374 -0.059037
2.66645 15.88120 10.79530 0.678625 0.646656 0.162933
1.99089 17.68399 6.69394 -0.023824 0.010248 -0.182355
1.48863 13.47749 8.06106 0.042178 -0.109605 0.061411
0.81307 15.28027 9.42818 -0.213626 0.300496 0.367502
5.19539 14.67935 8.06106 -0.009694 -0.028235 -0.023137
4.51983 16.48213 9.42818 -0.018391 -0.098007 -0.131364
4.01758 12.27563 10.79530 -0.161688 -0.526946 -0.559082
3.34201 14.07842 6.69394 0.019823 0.006692 -0.150314
0.31082 11.07378 10.79530 -0.358972 1.043924 0.524125
-0.36475 12.87656 6.69394 -0.025554 0.062361 -0.119656
-0.86700 8.67006 8.06106 -0.232165 -0.172090 0.047366
-1.54256 10.47285 9.42818 0.002965 0.156453 0.184294
2.83976 9.87192 8.06106 0.182934 0.155069 0.021458
2.16420 11.67470 9.42818 0.392534 -0.809730 -0.453527
1.66194 7.46821 10.79530 0.342266 -2.750298 -2.738204
0.98638 9.27099 6.69394 0.033884 -0.033577 -0.027559
10.42658 6.26635 10.79530 -0.259511 -0.195221 -1.320061
9.75102 8.06914 6.69394 -0.040065 0.081990 -0.110131
9.24876 3.86264 8.06106 0.013509 0.090603 0.052049
8.57320 5.66542 9.42818 -0.183796 0.676191 0.270910
0.48412 5.06449 8.06106 -0.020923 -0.017438 0.038779
-0.19144 6.86728 9.42818 -0.160752 0.070390 0.305336
11.77770 2.66078 10.79530 -0.348751 -0.357594 -0.635159
11.10214 4.46357 6.69394 0.036869 -0.097200 -0.119558
8.07094 1.45892 10.79530 1.302664 -0.273898 -1.219886
7.39538 3.26171 6.69394 -0.079157 0.077501 -0.190453
9.92432 2.05985 9.42818 -0.102929 -0.298416 0.134926
-0.01814 0.85800 6.69394 -0.022646 0.031292 -0.090602
8.22659 17.68399 9.42818 0.007223 0.601827 0.022585
7.04877 15.28027 6.69394 -0.067741 0.029339 -0.084214
5.87095 12.87656 9.42818 -0.666783 0.975340 0.023364
4.69314 10.47285 6.69394 -0.056060 0.019158 -0.138143
3.51532 8.06914 9.42818 0.189017 0.017818 -0.230389
2.33750 5.66542 6.69394 -0.004764 0.061943 -0.046029
1.15968 3.26171 9.42818 0.176726 -0.037128 0.069331
6.65693 16.52654 12.37622 -0.079873 0.257653 0.075618
7.79532 19.02981 13.58642 0.513729 -0.290948 0.026268
8.69939 2.05049 12.24453 -0.320701 0.377104 0.307647
10.23946 4.80017 11.62640 0.662088 -0.352428 0.444854
11.35109 2.49594 12.44864 0.141226 -0.084427 0.115280
8.10516 6.98570 13.58324 0.198219 0.128000 0.437802
9.22994 9.44875 12.40408 -0.029995 0.306857 -0.248756
10.65917 7.21547 12.17465 -0.369071 -0.513694 0.333274
7.70581 11.92284 11.70962 -0.216493 0.630360 -0.071646
8.46607 14.16405 12.24087 -0.127823 -0.010494 0.338846
10.18545 11.96890 13.17126 -0.189624 0.082388 0.658062
9.43521 17.08271 11.88994 0.004654 0.419952 0.330213
3.18353 13.35015 11.83651 -0.041541 -0.026358 0.475309
3.76473 15.82528 12.12559 0.249962 -0.131305 0.255206
5.65695 13.64829 13.14394 -0.091554 0.099099 0.111842
2.04260 18.15698 11.60350 0.570076 -0.187969 0.457005
6.25410 1.32046 13.19017 0.054142 -0.341327 -0.000170
4.95298 18.32490 12.06393 0.023605 0.112202 0.165733
4.16999 3.86167 12.27326 -0.044620 0.555364 0.109196
5.90283 6.17632 11.76814 -0.005362 0.226736 0.043222
6.90924 3.96109 12.08742 -0.042413 0.027826 -0.003666
4.01655 8.95812 12.01233 0.176704 0.050604 0.140795
4.87828 11.27838 11.85020 0.023329 -0.022754 0.134437
6.33311 8.65837 12.24206 0.114863 0.124718 0.647049
0.04309 5.23736 13.34949 0.312693 0.099865 0.218394
1.53201 7.59642 12.44368 -0.129797 0.572813 0.250889
-0.39981 10.23316 12.15687 -0.035533 0.091455 -0.048455
0.15328 12.77009 11.33647 -0.218835 0.040311 -0.035842
1.85972 10.82520 12.25978 0.185170 -0.253245 0.265517
-1.32380 14.94869 12.49371 0.010650 -0.060463 -0.228346
-0.48030 17.57615 12.76729 0.041480 -0.375774 0.589247
1.35975 15.08598 12.56249 0.021628 -0.499041 0.245778
0.48459 0.59809 11.60673 -0.002268 -0.581230 0.020250
2.00981 2.98978 12.28518 0.025530 0.519025 -0.530694
3.56746 0.72034 12.27539 0.038206 0.170833 0.159388
2.20517 5.64579 11.12639 0.109306 -0.612080 0.715430
4.69114 8.69006 14.62983 0.101768 -0.193184 -0.466412
9.78220 3.49792 12.76763 0.103711 -0.619964 0.404610
9.50814 7.94588 13.44321 0.196326 0.057127 0.161966
8.60601 12.58631 13.19201 0.461803 -0.306667 -0.024295
8.06281 17.36119 13.23865 0.037059 0.618010 0.476838
4.09281 14.34006 13.14957 -0.168905 0.217728 -0.174460
4.95345 16.84953 13.20452 -0.006901 0.047971 0.017501
3.40840 18.92038 12.68283 0.234399 -0.001809 0.134045
7.31425 2.66260 13.35425 0.134808 0.350308 0.042889
5.50200 4.75143 13.13873 -0.058109 0.093010 -0.094266
6.46001 7.12926 13.21560 0.084629 -0.323309 0.109195
5.19943 9.67369 13.26756 -0.133155 0.488528 -0.240263
6.14711 12.01558 12.89931 -0.003116 -0.384126 0.244113
1.55302 5.77422 12.83176 0.281694 0.194150 0.206476
2.42145 9.19120 12.74038 0.231644 -0.067332 -0.879335
0.59950 11.08786 13.64022 0.528774 0.096895 0.044179
1.44794 13.27749 12.47283 0.045991 0.345022 0.039483
0.01515 15.97411 13.17273 -0.075522 -0.060608 -0.189219
0.96892 18.41013 13.33289 -0.019358 0.277974 -0.008541
1.90524 1.27809 12.64746 0.352318 0.005451 0.091033
2.95964 3.80056 13.68073 -0.070661 0.009196 -0.392017
12.06849 0.98378 13.29960 -0.743080 0.018212 0.114994
10.90848 5.74046 13.41717 -0.324005 -0.018995 0.343184
10.66684 10.30702 13.23288 -0.442504 0.005284 0.604640
9.46878 15.49637 12.87117 0.130522 0.151867 0.257048
6.60364 9.21621 22.52934 -0.001637 -0.000773 -0.000870
2.86145 9.46983 16.20265 -0.555063 -0.036289 0.630717
4.33362 9.43829 15.79571 0.038453 0.187594 1.236923
5.23588 9.06448 16.96860 1.165870 -1.300203 -1.394287
5.68484 9.81673 22.55345 0.025566 -0.016742 -0.002575
6.38156 8.19466 22.86416 0.006226 0.024718 -0.010119
6.99832 9.18853 21.50505 -0.010402 0.000279 0.024824
2.37609 8.47633 16.26164 0.274803 0.065426 0.140247
2.24180 10.01906 15.47281 0.222403 0.188779 0.622998
2.75987 9.97339 17.19683 0.232546 -0.291837 -0.396900
4.54213 10.48254 15.57699 0.388069 0.806276 -0.140442
2.29632 8.96586 14.21446 -0.474897 0.278604 0.534579
7.35029 9.66473 23.19715 -0.014054 -0.009009 -0.014467
5.43798 9.92821 17.56464 0.279312 0.745100 0.665582
4.82453 8.27694 17.60525 -0.112773 -0.205757 0.035261
6.21246 8.67220 16.50046 -1.021753 0.551624 0.866962
-----------------------------------------------------------------------------------
total drift: -0.113830 0.040262 0.033155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.6011928915 eV
energy without entropy= -780.6154034564 energy(sigma->0) = -780.60592975
d Force = 0.6976758E+00[ 0.480E+00, 0.916E+00] d Energy = 0.6986129E+00-0.937E-03
d Force = 0.4721767E+03[ 0.476E+03, 0.468E+03] d Ewald = 0.4722030E+03-0.263E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.698613 1 .order -0.697676 -0.915817 -0.479535
(g-gl).g = 0.308E+01 g.g = 0.311E+01 gl.gl = 0.293E+01
g(Force) = 0.311E+01 g(Stress)= 0.000E+00 ortho =-0.130E+00
gamma = 1.05100
trial = 0.30849
opt step = 0.64756 (harmonic = 0.64756) maximal distance =0.19135461
next E = -780.863793 (d E = -0.96121)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.7868323E+00 (-0.4130505E+02)
number of electron 577.9999880 magnetization
augmentation part 8.5932183 magnetization
free energy = -0.779814354319E+03 energy without entropy= -0.779832534223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.1165364E+01 (-0.1306933E+01)
number of electron 577.9999879 magnetization
augmentation part 8.6594206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
0.6784
free energy = -0.780979718530E+03 energy without entropy= -0.780993517958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.7684854E-01 (-0.2525910E-01)
number of electron 577.9999879 magnetization
augmentation part 8.6287362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0084
1.0084 1.0084
free energy = -0.780902869988E+03 energy without entropy= -0.780935781827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.1528135E-01 (-0.5051332E-01)
number of electron 577.9999879 magnetization
augmentation part 8.6090630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
1.3127 1.1771 0.3087
free energy = -0.780918151335E+03 energy without entropy= -0.780910928188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.5101799E-01 (-0.3553896E-01)
number of electron 577.9999879 magnetization
augmentation part 8.5713980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
1.6023 0.9402 0.5971 0.2584
free energy = -0.780867133340E+03 energy without entropy= -0.780900687870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.6538098E-02 (-0.5308428E-02)
number of electron 577.9999879 magnetization
augmentation part 8.5566770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
1.8448 0.8682 0.8439 0.8439 0.2593
free energy = -0.780860595243E+03 energy without entropy= -0.780883492416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.2066467E-02 (-0.2294969E-02)
number of electron 577.9999879 magnetization
augmentation part 8.5731446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
2.0703 0.9394 0.9394 0.8388 0.6131 0.2608
free energy = -0.780858528775E+03 energy without entropy= -0.780879560927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.2217038E-03 (-0.1266989E-02)
number of electron 577.9999879 magnetization
augmentation part 8.5762944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
2.1746 0.9418 0.9418 0.8524 0.8524 0.2603 0.4232
free energy = -0.780858307071E+03 energy without entropy= -0.780877846700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.8840306E-04 (-0.2759847E-03)
number of electron 577.9999879 magnetization
augmentation part 8.5824238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.2525 0.9191 0.9191 1.0617 1.0617 0.7046 0.2604 0.4021
free energy = -0.780858218668E+03 energy without entropy= -0.780879141057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.4278791E-05 (-0.6839443E-04)
number of electron 577.9999879 magnetization
augmentation part 8.5786222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9725
2.3150 1.2074 1.2074 0.9956 0.9956 0.6696 0.6696 0.2604 0.4324
free energy = -0.780858214390E+03 energy without entropy= -0.780879133499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 11) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.9899398E-04 (-0.6497397E-04)
number of electron 577.9999879 magnetization
augmentation part 8.5790319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9400
2.3599 1.4052 1.1126 0.9586 0.9586 0.7256 0.7256 0.2604 0.4771 0.4167
free energy = -0.780858313384E+03 energy without entropy= -0.780879812823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 12) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.1813983E-04 (-0.1674085E-04)
number of electron 577.9999879 magnetization
augmentation part 8.5783790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
2.4461 1.6297 0.8996 0.8996 1.0113 0.8174 0.8174 0.8331 0.2604 0.4352
0.4352
free energy = -0.780858331523E+03 energy without entropy= -0.780879603624E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 13) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.3440715E-04 (-0.5945464E-05)
number of electron 577.9999879 magnetization
augmentation part 8.5785757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9719
2.5552 1.8456 0.9711 0.9711 1.0070 1.0070 0.8034 0.6991 0.6991 0.2604
0.4358 0.4075
free energy = -0.780858365931E+03 energy without entropy= -0.780879597682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 14) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.4279126E-04 (-0.7062821E-05)
number of electron 577.9999879 magnetization
augmentation part 8.5789381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.5969 1.9195 0.9658 0.9658 0.9599 0.9599 0.7666 0.7666 0.6855 0.6855
0.2604 0.4401 0.4078
free energy = -0.780858408722E+03 energy without entropy= -0.780879528499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 15) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2052640E-04 (-0.8593785E-06)
number of electron 577.9999879 magnetization
augmentation part 8.5791928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
2.6076 2.0425 0.9781 0.9781 0.9848 0.9848 0.9872 0.9872 0.2604 0.6712
0.6712 0.6528 0.4391 0.4112
free energy = -0.780858429248E+03 energy without entropy= -0.780879486931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 16) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3911036E-04 (-0.6708564E-06)
number of electron 577.9999879 magnetization
augmentation part 8.5793811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0060
2.6436 2.2318 1.3002 1.3002 0.9746 0.9746 0.8782 0.8782 0.7237 0.7237
0.7495 0.2604 0.5986 0.4366 0.4159
free energy = -0.780858468359E+03 energy without entropy= -0.780879526601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 17) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.3941774E-04 (-0.3807730E-06)
number of electron 577.9999879 magnetization
augmentation part 8.5793354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0487
2.7995 2.4786 1.6582 1.2621 0.9723 0.9723 0.9515 0.9515 0.8538 0.8173
0.7065 0.7065 0.2604 0.5336 0.4153 0.4397
free energy = -0.780858507776E+03 energy without entropy= -0.780879566853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 18) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3275607E-04 (-0.2129727E-06)
number of electron 577.9999879 magnetization
augmentation part 8.5792825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
3.1101 2.5361 1.7449 0.9955 0.9955 1.2081 1.0204 1.0204 0.8998 0.7081
0.7081 0.2604 0.7882 0.6735 0.5386 0.4375 0.4154
free energy = -0.780858540532E+03 energy without entropy= -0.780879610666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 19) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.2403075E-04 (-0.1739454E-06)
number of electron 577.9999879 magnetization
augmentation part 8.5792096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
3.3020 2.5372 1.6977 0.9817 0.9817 1.1154 1.1154 1.1635 0.9534 0.9534
0.2604 0.7123 0.7123 0.8316 0.7341 0.4151 0.4381 0.5057
free energy = -0.780858564563E+03 energy without entropy= -0.780879638050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 20) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1520438E-04 (-0.1343493E-06)
number of electron 577.9999879 magnetization
augmentation part 8.5792049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
3.5992 2.5507 1.7349 1.3130 1.3130 0.9907 0.9907 1.0739 1.0739 0.9695
0.8462 0.8462 0.7142 0.7142 0.2604 0.6282 0.4151 0.4379 0.5052
free energy = -0.780858579768E+03 energy without entropy= -0.780879655684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 21) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1179283E-04 (-0.8557771E-07)
number of electron 577.9999879 magnetization
augmentation part 8.5792082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
4.0857 2.5775 1.7048 1.7048 1.1340 1.1340 1.0023 1.0023 1.2406 0.9115
0.9115 0.9745 0.2604 0.7161 0.7161 0.7103 0.7103 0.4151 0.4379 0.5060
free energy = -0.780858591560E+03 energy without entropy= -0.780879668224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 22) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.9186664E-05 (-0.8221722E-07)
number of electron 577.9999879 magnetization
augmentation part 8.5792082 magnetization
free energy = -0.780858600747E+03 energy without entropy= -0.780879677127E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6613 2 -92.7259 3 -91.1187 4 -91.0138 5 -91.2722
6 -93.1188 7 -91.2149 8 -92.7414 9 -91.1165 10 -91.0479
11 -91.3658 12 -92.7529 13 -91.2064 14 -92.9776 15 -90.9717
16 -91.0174 17 -91.3450 18 -92.3888 19 -91.2292 20 -92.9050
21 -91.0527 22 -90.9264 23 -91.0357 24 -91.1900 25 -91.1184
26 -91.5537 27 -90.9969 28 -92.8318 29 -91.2395 30 -93.1164
31 -91.1397 32 -91.0866 33 -91.5898 34 -90.9197 35 -91.2852
36 -92.4667 37 -91.1853 38 -92.6023 39 -91.1977 40 -91.0240
41 -91.2636 42 -90.9000 43 -91.1175 44 -92.6218 45 -91.2588
46 -92.4758 47 -91.2128 48 -91.0741 49 -91.2398 50 -91.0331
51 -91.2153 52 -93.0662 53 -91.2030 54 -92.7422 55 -91.1606
56 -91.3226 57 -91.2273 58 -91.3007 59 -91.2443 60 -91.3107
61 -91.1978 62 -91.2781 63 -91.2385 64 -91.3651 65 -79.6412
66 -77.7698 67 -79.4006 68 -79.0741 69 -79.5717 70 -77.4906
71 -79.6249 72 -79.1142 73 -79.1335 74 -79.4578 75 -77.6314
76 -79.1005 77 -79.6427 78 -79.2141 79 -77.6807 80 -79.3407
81 -77.7310 82 -78.4493 83 -78.5888 84 -78.9912 85 -79.0314
86 -78.6641 87 -78.7886 88 -79.1851 89 -77.5049 90 -79.6034
91 -78.7573 92 -78.6916 93 -78.3520 94 -80.1959 95 -78.0916
96 -78.5642 97 -79.6262 98 -78.6406 99 -79.3398 100 -78.6197
101 -78.2489 102 -83.3643 103 -82.6373 104 -83.0943 105 -83.0146
106 -83.2036 107 -83.0408 108 -82.9688 109 -82.8136 110 -82.8022
111 -82.8245 112 -82.9370 113 -82.4495 114 -82.8840 115 -82.5331
116 -82.9803 117 -83.2623 118 -83.4518 119 -82.8221 120 -83.0589
121 -82.9772 122 -83.0151 123 -82.7153 124 -82.6116 125 -83.2003
126 -55.5072 127 -56.2241 128 -57.8103 129 -56.1321 130 -39.0316
131 -39.0181 132 -39.0497 133 -39.6430 134 -39.7401 135 -39.4592
136 -39.7724 137 -38.1130 138 -39.0122 139 -39.3889 140 -40.2732
141 -39.0550
E-fermi : -2.0802 XC(G=0): -3.2093 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1412 2.00000
2 -23.8608 2.00000
3 -23.7804 2.00000
4 -23.7372 2.00000
5 -23.7062 2.00000
6 -23.6810 2.00000
7 -23.6401 2.00000
8 -23.5994 2.00000
9 -23.5445 2.00000
10 -23.4466 2.00000
11 -23.3257 2.00000
12 -23.2343 2.00000
13 -23.0463 2.00000
14 -23.0072 2.00000
15 -22.9522 2.00000
16 -22.8462 2.00000
17 -22.7686 2.00000
18 -22.6123 2.00000
19 -22.5728 2.00000
20 -22.5347 2.00000
21 -22.3711 2.00000
22 -22.3568 2.00000
23 -22.2629 2.00000
24 -22.0478 2.00000
25 -22.0069 2.00000
26 -21.8187 2.00000
27 -21.7695 2.00000
28 -21.6581 2.00000
29 -21.6104 2.00000
30 -21.5047 2.00000
31 -21.4663 2.00000
32 -21.0952 2.00000
33 -21.0649 2.00000
34 -21.0303 2.00000
35 -20.9726 2.00000
36 -20.9339 2.00000
37 -20.9130 2.00000
38 -17.0380 2.00000
39 -14.9232 2.00000
40 -14.4168 2.00000
41 -13.2550 2.00000
42 -13.0553 2.00000
43 -13.0157 2.00000
44 -12.6913 2.00000
45 -12.6419 2.00000
46 -12.5770 2.00000
47 -12.5456 2.00000
48 -12.5007 2.00000
49 -12.4442 2.00000
50 -12.3955 2.00000
51 -12.3835 2.00000
52 -12.2152 2.00000
53 -12.2088 2.00000
54 -12.1503 2.00000
55 -11.9397 2.00000
56 -11.9333 2.00000
57 -11.8830 2.00000
58 -11.7940 2.00000
59 -11.7171 2.00000
60 -11.7025 2.00000
61 -11.5947 2.00000
62 -11.5485 2.00000
63 -11.4894 2.00000
64 -11.4169 2.00000
65 -11.3210 2.00000
66 -11.2935 2.00000
67 -11.2078 2.00000
68 -11.1547 2.00000
69 -11.0825 2.00000
70 -11.0373 2.00000
71 -11.0344 2.00000
72 -11.0016 2.00000
73 -10.9598 2.00000
74 -10.8675 2.00000
75 -10.7393 2.00000
76 -10.6946 2.00000
77 -10.5896 2.00000
78 -10.5361 2.00000
79 -10.4137 2.00000
80 -10.3769 2.00000
81 -10.3187 2.00000
82 -10.2693 2.00000
83 -10.2383 2.00000
84 -10.2006 2.00000
85 -10.1483 2.00000
86 -10.0662 2.00000
87 -10.0362 2.00000
88 -10.0323 2.00000
89 -9.9865 2.00000
90 -9.9102 2.00000
91 -9.8902 2.00000
92 -9.8663 2.00000
93 -9.8054 2.00000
94 -9.7655 2.00000
95 -9.6930 2.00000
96 -9.6915 2.00000
97 -9.6780 2.00000
98 -9.6187 2.00000
99 -9.5719 2.00000
100 -9.5639 2.00000
101 -9.5202 2.00000
102 -9.4905 2.00000
103 -9.4491 2.00000
104 -9.4340 2.00000
105 -9.3585 2.00000
106 -9.3267 2.00000
107 -9.2969 2.00000
108 -9.2232 2.00000
109 -9.1894 2.00000
110 -9.1689 2.00000
111 -9.1544 2.00000
112 -9.0780 2.00000
113 -9.0651 2.00000
114 -9.0232 2.00000
115 -9.0061 2.00000
116 -8.9298 2.00000
117 -8.8597 2.00000
118 -8.8152 2.00000
119 -8.7791 2.00000
120 -8.7689 2.00000
121 -8.7244 2.00000
122 -8.6802 2.00000
123 -8.6544 2.00000
124 -8.6339 2.00000
125 -8.5642 2.00000
126 -8.5490 2.00000
127 -8.5149 2.00000
128 -8.4696 2.00000
129 -8.4330 2.00000
130 -8.4017 2.00000
131 -8.3592 2.00000
132 -8.3236 2.00000
133 -8.2893 2.00000
134 -8.2446 2.00000
135 -8.1898 2.00000
136 -8.1819 2.00000
137 -8.1174 2.00000
138 -8.0742 2.00000
139 -8.0161 2.00000
140 -8.0020 2.00000
141 -7.9733 2.00000
142 -7.9542 2.00000
143 -7.9364 2.00000
144 -7.8921 2.00000
145 -7.8748 2.00000
146 -7.8299 2.00000
147 -7.7805 2.00000
148 -7.7448 2.00000
149 -7.6542 2.00000
150 -7.6367 2.00000
151 -7.5784 2.00000
152 -7.5722 2.00000
153 -7.5428 2.00000
154 -7.4683 2.00000
155 -7.4473 2.00000
156 -7.4178 2.00000
157 -7.3995 2.00000
158 -7.3554 2.00000
159 -7.3291 2.00000
160 -7.3170 2.00000
161 -7.2567 2.00000
162 -7.2382 2.00000
163 -7.1625 2.00000
164 -7.1406 2.00000
165 -7.1156 2.00000
166 -7.1029 2.00000
167 -7.0815 2.00000
168 -7.0428 2.00000
169 -7.0257 2.00000
170 -7.0040 2.00000
171 -6.9780 2.00000
172 -6.9412 2.00000
173 -6.8791 2.00000
174 -6.8552 2.00000
175 -6.8394 2.00000
176 -6.8219 2.00000
177 -6.8126 2.00000
178 -6.7918 2.00000
179 -6.7466 2.00000
180 -6.6814 2.00000
181 -6.6307 2.00000
182 -6.6164 2.00000
183 -6.5950 2.00000
184 -6.5364 2.00000
185 -6.5247 2.00000
186 -6.5070 2.00000
187 -6.4596 2.00000
188 -6.3902 2.00000
189 -6.3751 2.00000
190 -6.3683 2.00000
191 -6.3082 2.00000
192 -6.2832 2.00000
193 -6.2662 2.00000
194 -6.1844 2.00000
195 -6.1308 2.00000
196 -6.1139 2.00000
197 -6.0774 2.00000
198 -6.0411 2.00000
199 -6.0318 2.00000
200 -6.0098 2.00000
201 -5.9638 2.00000
202 -5.9340 2.00000
203 -5.9050 2.00000
204 -5.8778 2.00000
205 -5.8647 2.00000
206 -5.8405 2.00000
207 -5.8299 2.00000
208 -5.8002 2.00000
209 -5.7821 2.00000
210 -5.7550 2.00000
211 -5.7205 2.00000
212 -5.7002 2.00000
213 -5.6514 2.00000
214 -5.6237 2.00000
215 -5.5813 2.00000
216 -5.5576 2.00000
217 -5.5250 2.00000
218 -5.4664 2.00000
219 -5.4545 2.00000
220 -5.4061 2.00000
221 -5.3516 2.00000
222 -5.2857 2.00000
223 -5.2106 2.00000
224 -5.1822 2.00000
225 -5.0966 2.00000
226 -4.9515 2.00000
227 -4.8942 2.00000
228 -4.8253 2.00000
229 -4.7351 2.00000
230 -4.7291 2.00000
231 -4.6935 2.00000
232 -4.6654 2.00000
233 -4.5570 2.00000
234 -4.5133 2.00000
235 -4.4690 2.00000
236 -4.4538 2.00000
237 -4.4276 2.00000
238 -4.3767 2.00000
239 -4.3746 2.00000
240 -4.3637 2.00000
241 -4.3502 2.00000
242 -4.2999 2.00000
243 -4.2356 2.00000
244 -4.2254 2.00000
245 -4.1600 2.00000
246 -4.1555 2.00000
247 -4.1083 2.00000
248 -4.0864 2.00000
249 -4.0587 2.00000
250 -3.9912 2.00000
251 -3.9359 2.00000
252 -3.9132 2.00000
253 -3.8149 2.00000
254 -3.7480 2.00000
255 -3.7129 2.00000
256 -3.6965 2.00000
257 -3.6652 2.00000
258 -3.6001 2.00000
259 -3.5151 2.00000
260 -3.4403 2.00000
261 -3.3838 2.00000
262 -3.2709 2.00000
263 -3.2061 2.00000
264 -3.1382 2.00000
265 -3.0603 2.00000
266 -3.0074 2.00000
267 -2.9845 2.00000
268 -2.8635 2.00000
269 -2.8532 2.00000
270 -2.8047 2.00000
271 -2.7792 2.00001
272 -2.7132 2.00007
273 -2.6730 2.00023
274 -2.6517 2.00041
275 -2.6191 2.00093
276 -2.6094 2.00118
277 -2.5443 2.00498
278 -2.5129 2.00911
279 -2.4691 2.01907
280 -2.4518 2.02462
281 -2.4220 2.03632
282 -2.3874 2.05207
283 -2.3690 2.06016
284 -2.3491 2.06719
285 -2.3340 2.07035
286 -2.3147 2.07000
287 -2.1187 1.31863
288 -2.1109 1.25605
289 -2.0768 0.97093
290 -2.0284 0.57735
291 -2.0118 0.45635
292 -1.9363 0.06689
293 -1.9032 -0.01747
294 -1.8927 -0.03475
295 -1.7646 -0.04817
296 -1.6344 -0.00711
297 -1.5572 -0.00136
298 -1.5060 -0.00038
299 -1.4567 -0.00010
300 -1.3370 -0.00000
301 -1.2929 -0.00000
302 -1.2669 -0.00000
303 -1.2077 -0.00000
304 -1.1519 -0.00000
305 -1.1087 -0.00000
306 -1.0335 -0.00000
307 -0.9435 -0.00000
308 -0.9371 -0.00000
309 -0.8633 -0.00000
310 -0.8247 -0.00000
311 -0.7571 -0.00000
312 -0.6747 -0.00000
313 -0.6115 -0.00000
314 -0.5478 -0.00000
315 -0.5119 -0.00000
316 -0.4291 -0.00000
317 -0.3886 -0.00000
318 -0.3565 -0.00000
319 -0.3043 -0.00000
320 -0.2530 -0.00000
321 -0.1984 -0.00000
322 -0.1614 -0.00000
323 -0.1206 -0.00000
324 -0.1151 -0.00000
325 0.0369 -0.00000
326 0.0667 -0.00000
327 0.0959 -0.00000
328 0.1728 -0.00000
329 0.1997 -0.00000
330 0.2248 -0.00000
331 0.2425 -0.00000
332 0.3215 -0.00000
333 0.3509 -0.00000
334 0.4250 -0.00000
335 0.4263 -0.00000
336 0.4634 -0.00000
337 0.4953 -0.00000
338 0.5571 -0.00000
339 0.5996 -0.00000
340 0.6142 -0.00000
341 0.6927 -0.00000
342 0.7067 -0.00000
343 0.7357 -0.00000
344 0.7408 -0.00000
345 0.7882 -0.00000
346 0.8262 -0.00000
347 0.8665 -0.00000
348 0.8807 -0.00000
349 0.9548 -0.00000
350 0.9583 -0.00000
351 1.0000 -0.00000
352 1.0178 -0.00000
353 1.0574 -0.00000
354 1.1017 -0.00000
355 1.1130 -0.00000
356 1.1464 -0.00000
357 1.2060 -0.00000
358 1.2263 -0.00000
359 1.3357 -0.00000
360 1.3761 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1400 2.00000
2 -23.8579 2.00000
3 -23.7812 2.00000
4 -23.7508 2.00000
5 -23.7044 2.00000
6 -23.6709 2.00000
7 -23.6504 2.00000
8 -23.5931 2.00000
9 -23.5452 2.00000
10 -23.4464 2.00000
11 -23.3239 2.00000
12 -23.2266 2.00000
13 -23.0474 2.00000
14 -23.0098 2.00000
15 -22.9552 2.00000
16 -22.8444 2.00000
17 -22.7687 2.00000
18 -22.6197 2.00000
19 -22.5644 2.00000
20 -22.5376 2.00000
21 -22.3703 2.00000
22 -22.3565 2.00000
23 -22.2623 2.00000
24 -22.0484 2.00000
25 -22.0080 2.00000
26 -21.8193 2.00000
27 -21.7695 2.00000
28 -21.6580 2.00000
29 -21.6102 2.00000
30 -21.5037 2.00000
31 -21.4659 2.00000
32 -21.0951 2.00000
33 -21.0649 2.00000
34 -21.0297 2.00000
35 -20.9734 2.00000
36 -20.9337 2.00000
37 -20.9131 2.00000
38 -17.0380 2.00000
39 -14.9232 2.00000
40 -14.4168 2.00000
41 -13.1790 2.00000
42 -13.0423 2.00000
43 -12.9389 2.00000
44 -12.8847 2.00000
45 -12.8330 2.00000
46 -12.6552 2.00000
47 -12.6233 2.00000
48 -12.5096 2.00000
49 -12.3759 2.00000
50 -12.2782 2.00000
51 -12.2519 2.00000
52 -12.1665 2.00000
53 -12.0979 2.00000
54 -12.0735 2.00000
55 -11.9687 2.00000
56 -11.9251 2.00000
57 -11.8470 2.00000
58 -11.7753 2.00000
59 -11.7231 2.00000
60 -11.6923 2.00000
61 -11.6143 2.00000
62 -11.5768 2.00000
63 -11.4781 2.00000
64 -11.4381 2.00000
65 -11.3496 2.00000
66 -11.3028 2.00000
67 -11.2576 2.00000
68 -11.2239 2.00000
69 -11.1817 2.00000
70 -11.1169 2.00000
71 -11.0885 2.00000
72 -10.9692 2.00000
73 -10.8281 2.00000
74 -10.7700 2.00000
75 -10.7149 2.00000
76 -10.6361 2.00000
77 -10.6008 2.00000
78 -10.5275 2.00000
79 -10.4068 2.00000
80 -10.3580 2.00000
81 -10.3057 2.00000
82 -10.2707 2.00000
83 -10.2248 2.00000
84 -10.1961 2.00000
85 -10.1403 2.00000
86 -10.1099 2.00000
87 -10.0592 2.00000
88 -10.0448 2.00000
89 -9.9990 2.00000
90 -9.9449 2.00000
91 -9.9137 2.00000
92 -9.8837 2.00000
93 -9.8430 2.00000
94 -9.7935 2.00000
95 -9.7766 2.00000
96 -9.7190 2.00000
97 -9.6732 2.00000
98 -9.6421 2.00000
99 -9.6123 2.00000
100 -9.5677 2.00000
101 -9.5371 2.00000
102 -9.4993 2.00000
103 -9.4571 2.00000
104 -9.4201 2.00000
105 -9.3489 2.00000
106 -9.3093 2.00000
107 -9.2740 2.00000
108 -9.2524 2.00000
109 -9.2125 2.00000
110 -9.1786 2.00000
111 -9.1296 2.00000
112 -9.1188 2.00000
113 -9.0726 2.00000
114 -9.0354 2.00000
115 -8.9928 2.00000
116 -8.9334 2.00000
117 -8.8505 2.00000
118 -8.8227 2.00000
119 -8.8024 2.00000
120 -8.7649 2.00000
121 -8.7199 2.00000
122 -8.6699 2.00000
123 -8.6504 2.00000
124 -8.6229 2.00000
125 -8.6014 2.00000
126 -8.5785 2.00000
127 -8.4892 2.00000
128 -8.4517 2.00000
129 -8.4110 2.00000
130 -8.3674 2.00000
131 -8.3093 2.00000
132 -8.2663 2.00000
133 -8.2253 2.00000
134 -8.1601 2.00000
135 -8.1348 2.00000
136 -8.1177 2.00000
137 -8.0802 2.00000
138 -8.0517 2.00000
139 -8.0282 2.00000
140 -7.9952 2.00000
141 -7.9462 2.00000
142 -7.8827 2.00000
143 -7.8497 2.00000
144 -7.8431 2.00000
145 -7.8121 2.00000
146 -7.7849 2.00000
147 -7.7524 2.00000
148 -7.6926 2.00000
149 -7.6449 2.00000
150 -7.6307 2.00000
151 -7.5960 2.00000
152 -7.5364 2.00000
153 -7.5200 2.00000
154 -7.5069 2.00000
155 -7.4577 2.00000
156 -7.4362 2.00000
157 -7.3975 2.00000
158 -7.3552 2.00000
159 -7.3365 2.00000
160 -7.3095 2.00000
161 -7.2636 2.00000
162 -7.2382 2.00000
163 -7.2125 2.00000
164 -7.1924 2.00000
165 -7.1496 2.00000
166 -7.1236 2.00000
167 -7.1057 2.00000
168 -7.0786 2.00000
169 -7.0460 2.00000
170 -7.0295 2.00000
171 -6.9836 2.00000
172 -6.9330 2.00000
173 -6.9198 2.00000
174 -6.8421 2.00000
175 -6.8395 2.00000
176 -6.8220 2.00000
177 -6.8172 2.00000
178 -6.8125 2.00000
179 -6.7639 2.00000
180 -6.6996 2.00000
181 -6.6906 2.00000
182 -6.6560 2.00000
183 -6.6315 2.00000
184 -6.5773 2.00000
185 -6.5519 2.00000
186 -6.5185 2.00000
187 -6.4910 2.00000
188 -6.4602 2.00000
189 -6.3969 2.00000
190 -6.3919 2.00000
191 -6.3440 2.00000
192 -6.3135 2.00000
193 -6.2827 2.00000
194 -6.2422 2.00000
195 -6.1583 2.00000
196 -6.1378 2.00000
197 -6.1149 2.00000
198 -6.0966 2.00000
199 -6.0459 2.00000
200 -6.0126 2.00000
201 -5.9927 2.00000
202 -5.9707 2.00000
203 -5.9356 2.00000
204 -5.8934 2.00000
205 -5.8575 2.00000
206 -5.8341 2.00000
207 -5.7925 2.00000
208 -5.7689 2.00000
209 -5.7647 2.00000
210 -5.7324 2.00000
211 -5.6827 2.00000
212 -5.6379 2.00000
213 -5.6064 2.00000
214 -5.5756 2.00000
215 -5.5274 2.00000
216 -5.5083 2.00000
217 -5.4640 2.00000
218 -5.4406 2.00000
219 -5.4162 2.00000
220 -5.3163 2.00000
221 -5.2744 2.00000
222 -5.2350 2.00000
223 -5.1399 2.00000
224 -5.0854 2.00000
225 -5.0417 2.00000
226 -5.0085 2.00000
227 -4.9781 2.00000
228 -4.9256 2.00000
229 -4.8867 2.00000
230 -4.8451 2.00000
231 -4.8002 2.00000
232 -4.7443 2.00000
233 -4.6912 2.00000
234 -4.6545 2.00000
235 -4.6257 2.00000
236 -4.5918 2.00000
237 -4.5375 2.00000
238 -4.4795 2.00000
239 -4.4370 2.00000
240 -4.3854 2.00000
241 -4.3228 2.00000
242 -4.2525 2.00000
243 -4.2163 2.00000
244 -4.1733 2.00000
245 -4.0873 2.00000
246 -4.0601 2.00000
247 -3.9632 2.00000
248 -3.9498 2.00000
249 -3.9109 2.00000
250 -3.8877 2.00000
251 -3.8335 2.00000
252 -3.8039 2.00000
253 -3.7556 2.00000
254 -3.7265 2.00000
255 -3.6515 2.00000
256 -3.6414 2.00000
257 -3.5318 2.00000
258 -3.4842 2.00000
259 -3.4440 2.00000
260 -3.4010 2.00000
261 -3.3685 2.00000
262 -3.3457 2.00000
263 -3.2365 2.00000
264 -3.1880 2.00000
265 -3.1512 2.00000
266 -3.0508 2.00000
267 -2.9507 2.00000
268 -2.9055 2.00000
269 -2.8815 2.00000
270 -2.8215 2.00000
271 -2.7933 2.00001
272 -2.7614 2.00002
273 -2.7002 2.00011
274 -2.6526 2.00040
275 -2.6191 2.00093
276 -2.6030 2.00137
277 -2.5452 2.00489
278 -2.5194 2.00808
279 -2.4869 2.01434
280 -2.4528 2.02428
281 -2.4035 2.04463
282 -2.3708 2.05939
283 -2.3131 2.06969
284 -2.2611 2.02423
285 -2.2493 2.00150
286 -2.2261 1.93919
287 -2.1827 1.75333
288 -2.1352 1.44596
289 -2.1096 1.24513
290 -2.0642 0.86473
291 -2.0085 0.43413
292 -1.9244 0.03083
293 -1.9036 -0.01680
294 -1.8366 -0.07090
295 -1.7839 -0.05693
296 -1.6499 -0.00951
297 -1.6122 -0.00459
298 -1.5875 -0.00272
299 -1.5205 -0.00055
300 -1.4171 -0.00003
301 -1.3715 -0.00001
302 -1.2969 -0.00000
303 -1.2789 -0.00000
304 -1.2204 -0.00000
305 -1.1804 -0.00000
306 -1.0559 -0.00000
307 -1.0253 -0.00000
308 -0.8715 -0.00000
309 -0.8242 -0.00000
310 -0.7268 -0.00000
311 -0.6827 -0.00000
312 -0.6022 -0.00000
313 -0.5681 -0.00000
314 -0.5310 -0.00000
315 -0.5047 -0.00000
316 -0.4084 -0.00000
317 -0.3563 -0.00000
318 -0.2907 -0.00000
319 -0.2501 -0.00000
320 -0.2099 -0.00000
321 -0.1849 -0.00000
322 -0.0971 -0.00000
323 -0.0499 -0.00000
324 0.0027 -0.00000
325 0.0452 -0.00000
326 0.0799 -0.00000
327 0.1224 -0.00000
328 0.1381 -0.00000
329 0.1665 -0.00000
330 0.2107 -0.00000
331 0.2470 -0.00000
332 0.3016 -0.00000
333 0.3096 -0.00000
334 0.3610 -0.00000
335 0.4229 -0.00000
336 0.4816 -0.00000
337 0.4912 -0.00000
338 0.5446 -0.00000
339 0.6201 -0.00000
340 0.6412 -0.00000
341 0.6870 -0.00000
342 0.6957 -0.00000
343 0.7243 -0.00000
344 0.7613 -0.00000
345 0.8003 -0.00000
346 0.8311 -0.00000
347 0.8982 -0.00000
348 0.9045 -0.00000
349 0.9920 -0.00000
350 1.0206 -0.00000
351 1.0495 -0.00000
352 1.0576 -0.00000
353 1.0882 -0.00000
354 1.1238 -0.00000
355 1.1531 -0.00000
356 1.1832 -0.00000
357 1.2236 -0.00000
358 1.2447 -0.00000
359 1.2558 -0.00000
360 1.2893 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1412 2.00000
2 -23.8602 2.00000
3 -23.7800 2.00000
4 -23.7473 2.00000
5 -23.6931 2.00000
6 -23.6787 2.00000
7 -23.6493 2.00000
8 -23.5884 2.00000
9 -23.5550 2.00000
10 -23.4422 2.00000
11 -23.3284 2.00000
12 -23.2357 2.00000
13 -23.0420 2.00000
14 -23.0074 2.00000
15 -22.9516 2.00000
16 -22.8491 2.00000
17 -22.7687 2.00000
18 -22.6142 2.00000
19 -22.5668 2.00000
20 -22.5386 2.00000
21 -22.3692 2.00000
22 -22.3585 2.00000
23 -22.2627 2.00000
24 -22.0479 2.00000
25 -22.0070 2.00000
26 -21.8187 2.00000
27 -21.7694 2.00000
28 -21.6581 2.00000
29 -21.6104 2.00000
30 -21.5046 2.00000
31 -21.4664 2.00000
32 -21.0952 2.00000
33 -21.0649 2.00000
34 -21.0303 2.00000
35 -20.9726 2.00000
36 -20.9339 2.00000
37 -20.9130 2.00000
38 -17.0380 2.00000
39 -14.9232 2.00000
40 -14.4168 2.00000
41 -13.2406 2.00000
42 -13.1280 2.00000
43 -12.9228 2.00000
44 -12.7515 2.00000
45 -12.6271 2.00000
46 -12.5856 2.00000
47 -12.5473 2.00000
48 -12.4852 2.00000
49 -12.4210 2.00000
50 -12.4067 2.00000
51 -12.3513 2.00000
52 -12.2998 2.00000
53 -12.2050 2.00000
54 -12.1347 2.00000
55 -11.9218 2.00000
56 -11.9023 2.00000
57 -11.8479 2.00000
58 -11.7901 2.00000
59 -11.7235 2.00000
60 -11.6923 2.00000
61 -11.6302 2.00000
62 -11.5555 2.00000
63 -11.5243 2.00000
64 -11.4113 2.00000
65 -11.3546 2.00000
66 -11.2979 2.00000
67 -11.2189 2.00000
68 -11.1762 2.00000
69 -11.1281 2.00000
70 -11.0791 2.00000
71 -11.0022 2.00000
72 -10.9635 2.00000
73 -10.8810 2.00000
74 -10.7916 2.00000
75 -10.7326 2.00000
76 -10.6653 2.00000
77 -10.5829 2.00000
78 -10.5135 2.00000
79 -10.4539 2.00000
80 -10.3801 2.00000
81 -10.3408 2.00000
82 -10.2914 2.00000
83 -10.2433 2.00000
84 -10.2086 2.00000
85 -10.1496 2.00000
86 -10.1025 2.00000
87 -10.0617 2.00000
88 -10.0265 2.00000
89 -9.9931 2.00000
90 -9.9291 2.00000
91 -9.8907 2.00000
92 -9.8759 2.00000
93 -9.8066 2.00000
94 -9.7808 2.00000
95 -9.7246 2.00000
96 -9.6876 2.00000
97 -9.6682 2.00000
98 -9.6441 2.00000
99 -9.5719 2.00000
100 -9.5280 2.00000
101 -9.4918 2.00000
102 -9.4563 2.00000
103 -9.4444 2.00000
104 -9.3917 2.00000
105 -9.3678 2.00000
106 -9.3280 2.00000
107 -9.2676 2.00000
108 -9.2418 2.00000
109 -9.1990 2.00000
110 -9.1624 2.00000
111 -9.1343 2.00000
112 -9.0775 2.00000
113 -9.0592 2.00000
114 -9.0311 2.00000
115 -9.0253 2.00000
116 -8.9077 2.00000
117 -8.8718 2.00000
118 -8.8117 2.00000
119 -8.7726 2.00000
120 -8.7578 2.00000
121 -8.7107 2.00000
122 -8.6727 2.00000
123 -8.6583 2.00000
124 -8.6486 2.00000
125 -8.5772 2.00000
126 -8.5544 2.00000
127 -8.5119 2.00000
128 -8.4829 2.00000
129 -8.4533 2.00000
130 -8.3993 2.00000
131 -8.3610 2.00000
132 -8.3395 2.00000
133 -8.2872 2.00000
134 -8.2296 2.00000
135 -8.1968 2.00000
136 -8.1785 2.00000
137 -8.1504 2.00000
138 -8.0709 2.00000
139 -8.0511 2.00000
140 -7.9850 2.00000
141 -7.9780 2.00000
142 -7.9333 2.00000
143 -7.9018 2.00000
144 -7.8704 2.00000
145 -7.8636 2.00000
146 -7.8284 2.00000
147 -7.7863 2.00000
148 -7.7290 2.00000
149 -7.6969 2.00000
150 -7.6273 2.00000
151 -7.5843 2.00000
152 -7.5776 2.00000
153 -7.5501 2.00000
154 -7.4872 2.00000
155 -7.4543 2.00000
156 -7.4016 2.00000
157 -7.3858 2.00000
158 -7.3504 2.00000
159 -7.3275 2.00000
160 -7.2838 2.00000
161 -7.2507 2.00000
162 -7.2263 2.00000
163 -7.1790 2.00000
164 -7.1524 2.00000
165 -7.1160 2.00000
166 -7.0940 2.00000
167 -7.0889 2.00000
168 -7.0665 2.00000
169 -7.0309 2.00000
170 -7.0023 2.00000
171 -6.9615 2.00000
172 -6.9026 2.00000
173 -6.8776 2.00000
174 -6.8432 2.00000
175 -6.8395 2.00000
176 -6.8219 2.00000
177 -6.8126 2.00000
178 -6.7928 2.00000
179 -6.7381 2.00000
180 -6.7028 2.00000
181 -6.6512 2.00000
182 -6.6312 2.00000
183 -6.5995 2.00000
184 -6.5855 2.00000
185 -6.5374 2.00000
186 -6.5064 2.00000
187 -6.4567 2.00000
188 -6.4300 2.00000
189 -6.3970 2.00000
190 -6.3209 2.00000
191 -6.2872 2.00000
192 -6.2749 2.00000
193 -6.2531 2.00000
194 -6.1945 2.00000
195 -6.1454 2.00000
196 -6.1065 2.00000
197 -6.0918 2.00000
198 -6.0494 2.00000
199 -6.0277 2.00000
200 -6.0166 2.00000
201 -5.9970 2.00000
202 -5.9634 2.00000
203 -5.9128 2.00000
204 -5.8841 2.00000
205 -5.8702 2.00000
206 -5.8349 2.00000
207 -5.8239 2.00000
208 -5.7845 2.00000
209 -5.7616 2.00000
210 -5.7515 2.00000
211 -5.7304 2.00000
212 -5.6922 2.00000
213 -5.6608 2.00000
214 -5.6017 2.00000
215 -5.5908 2.00000
216 -5.5493 2.00000
217 -5.5358 2.00000
218 -5.4996 2.00000
219 -5.4507 2.00000
220 -5.4355 2.00000
221 -5.3458 2.00000
222 -5.2487 2.00000
223 -5.1569 2.00000
224 -5.0536 2.00000
225 -4.9946 2.00000
226 -4.9052 2.00000
227 -4.8427 2.00000
228 -4.7694 2.00000
229 -4.7306 2.00000
230 -4.7088 2.00000
231 -4.6703 2.00000
232 -4.6340 2.00000
233 -4.6035 2.00000
234 -4.5455 2.00000
235 -4.5117 2.00000
236 -4.4942 2.00000
237 -4.4782 2.00000
238 -4.4535 2.00000
239 -4.3843 2.00000
240 -4.3763 2.00000
241 -4.3293 2.00000
242 -4.2965 2.00000
243 -4.2804 2.00000
244 -4.2341 2.00000
245 -4.2195 2.00000
246 -4.1848 2.00000
247 -4.1456 2.00000
248 -4.0991 2.00000
249 -4.0796 2.00000
250 -4.0209 2.00000
251 -4.0003 2.00000
252 -3.9515 2.00000
253 -3.9030 2.00000
254 -3.7919 2.00000
255 -3.6960 2.00000
256 -3.6102 2.00000
257 -3.5347 2.00000
258 -3.5128 2.00000
259 -3.4646 2.00000
260 -3.4300 2.00000
261 -3.3804 2.00000
262 -3.2849 2.00000
263 -3.2375 2.00000
264 -3.1720 2.00000
265 -3.1193 2.00000
266 -2.9919 2.00000
267 -2.9289 2.00000
268 -2.8547 2.00000
269 -2.8169 2.00000
270 -2.7969 2.00000
271 -2.7455 2.00003
272 -2.7272 2.00005
273 -2.6802 2.00019
274 -2.6439 2.00050
275 -2.6035 2.00136
276 -2.5669 2.00310
277 -2.5370 2.00576
278 -2.5148 2.00880
279 -2.4830 2.01529
280 -2.4646 2.02041
281 -2.4472 2.02626
282 -2.4182 2.03799
283 -2.3762 2.05709
284 -2.3583 2.06424
285 -2.3290 2.07081
286 -2.3016 2.06591
287 -2.2929 2.06100
288 -2.2318 1.95673
289 -2.1412 1.49013
290 -2.0684 0.90029
291 -1.9780 0.24744
292 -1.8455 -0.07006
293 -1.8126 -0.06754
294 -1.7160 -0.02725
295 -1.6471 -0.00902
296 -1.6096 -0.00435
297 -1.5687 -0.00178
298 -1.5157 -0.00049
299 -1.4702 -0.00014
300 -1.3660 -0.00001
301 -1.2925 -0.00000
302 -1.2172 -0.00000
303 -1.1812 -0.00000
304 -1.1478 -0.00000
305 -1.0843 -0.00000
306 -1.0055 -0.00000
307 -0.9576 -0.00000
308 -0.9165 -0.00000
309 -0.8828 -0.00000
310 -0.8020 -0.00000
311 -0.7785 -0.00000
312 -0.7354 -0.00000
313 -0.6943 -0.00000
314 -0.5673 -0.00000
315 -0.4937 -0.00000
316 -0.4430 -0.00000
317 -0.4011 -0.00000
318 -0.3505 -0.00000
319 -0.2978 -0.00000
320 -0.2821 -0.00000
321 -0.2368 -0.00000
322 -0.1827 -0.00000
323 -0.1488 -0.00000
324 -0.0724 -0.00000
325 0.0642 -0.00000
326 0.1128 -0.00000
327 0.1401 -0.00000
328 0.1891 -0.00000
329 0.2237 -0.00000
330 0.2293 -0.00000
331 0.2708 -0.00000
332 0.2948 -0.00000
333 0.3318 -0.00000
334 0.3674 -0.00000
335 0.4008 -0.00000
336 0.4547 -0.00000
337 0.4777 -0.00000
338 0.5216 -0.00000
339 0.5483 -0.00000
340 0.6084 -0.00000
341 0.6194 -0.00000
342 0.6793 -0.00000
343 0.7007 -0.00000
344 0.7227 -0.00000
345 0.7598 -0.00000
346 0.8231 -0.00000
347 0.8712 -0.00000
348 0.9189 -0.00000
349 0.9773 -0.00000
350 0.9891 -0.00000
351 1.0196 -0.00000
352 1.0578 -0.00000
353 1.0928 -0.00000
354 1.1493 -0.00000
355 1.1802 -0.00000
356 1.1934 -0.00000
357 1.2122 -0.00000
358 1.2362 -0.00000
359 1.2672 -0.00000
360 1.3212 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1400 2.00000
2 -23.8573 2.00000
3 -23.7833 2.00000
4 -23.7429 2.00000
5 -23.7210 2.00000
6 -23.6699 2.00000
7 -23.6377 2.00000
8 -23.5826 2.00000
9 -23.5600 2.00000
10 -23.4461 2.00000
11 -23.3243 2.00000
12 -23.2262 2.00000
13 -23.0482 2.00000
14 -23.0069 2.00000
15 -22.9538 2.00000
16 -22.8478 2.00000
17 -22.7688 2.00000
18 -22.6189 2.00000
19 -22.5606 2.00000
20 -22.5420 2.00000
21 -22.3680 2.00000
22 -22.3581 2.00000
23 -22.2621 2.00000
24 -22.0485 2.00000
25 -22.0080 2.00000
26 -21.8193 2.00000
27 -21.7694 2.00000
28 -21.6580 2.00000
29 -21.6102 2.00000
30 -21.5036 2.00000
31 -21.4660 2.00000
32 -21.0951 2.00000
33 -21.0649 2.00000
34 -21.0297 2.00000
35 -20.9734 2.00000
36 -20.9336 2.00000
37 -20.9131 2.00000
38 -17.0380 2.00000
39 -14.9232 2.00000
40 -14.4168 2.00000
41 -13.1635 2.00000
42 -13.0784 2.00000
43 -12.9556 2.00000
44 -12.8423 2.00000
45 -12.7715 2.00000
46 -12.7235 2.00000
47 -12.6509 2.00000
48 -12.5071 2.00000
49 -12.3336 2.00000
50 -12.2893 2.00000
51 -12.2392 2.00000
52 -12.1798 2.00000
53 -12.1229 2.00000
54 -12.0233 2.00000
55 -11.9799 2.00000
56 -11.9220 2.00000
57 -11.8499 2.00000
58 -11.7728 2.00000
59 -11.7290 2.00000
60 -11.6494 2.00000
61 -11.6065 2.00000
62 -11.5819 2.00000
63 -11.5587 2.00000
64 -11.4742 2.00000
65 -11.4124 2.00000
66 -11.3453 2.00000
67 -11.2393 2.00000
68 -11.1756 2.00000
69 -11.1521 2.00000
70 -11.0799 2.00000
71 -10.9865 2.00000
72 -10.9223 2.00000
73 -10.8585 2.00000
74 -10.7998 2.00000
75 -10.7382 2.00000
76 -10.6634 2.00000
77 -10.6031 2.00000
78 -10.4817 2.00000
79 -10.4290 2.00000
80 -10.3404 2.00000
81 -10.3182 2.00000
82 -10.2770 2.00000
83 -10.2394 2.00000
84 -10.1954 2.00000
85 -10.1581 2.00000
86 -10.1083 2.00000
87 -10.0968 2.00000
88 -10.0426 2.00000
89 -10.0214 2.00000
90 -9.9717 2.00000
91 -9.9027 2.00000
92 -9.8706 2.00000
93 -9.8402 2.00000
94 -9.8037 2.00000
95 -9.7715 2.00000
96 -9.7124 2.00000
97 -9.6622 2.00000
98 -9.6281 2.00000
99 -9.5806 2.00000
100 -9.5698 2.00000
101 -9.5300 2.00000
102 -9.5041 2.00000
103 -9.4743 2.00000
104 -9.4055 2.00000
105 -9.3497 2.00000
106 -9.3137 2.00000
107 -9.2888 2.00000
108 -9.2338 2.00000
109 -9.1900 2.00000
110 -9.1684 2.00000
111 -9.1284 2.00000
112 -9.1158 2.00000
113 -9.0726 2.00000
114 -9.0529 2.00000
115 -8.9956 2.00000
116 -8.9430 2.00000
117 -8.8739 2.00000
118 -8.8211 2.00000
119 -8.8033 2.00000
120 -8.7402 2.00000
121 -8.7082 2.00000
122 -8.6707 2.00000
123 -8.6534 2.00000
124 -8.6302 2.00000
125 -8.5827 2.00000
126 -8.5385 2.00000
127 -8.5083 2.00000
128 -8.4713 2.00000
129 -8.3979 2.00000
130 -8.3561 2.00000
131 -8.3298 2.00000
132 -8.2896 2.00000
133 -8.2373 2.00000
134 -8.1983 2.00000
135 -8.1484 2.00000
136 -8.1090 2.00000
137 -8.0795 2.00000
138 -8.0423 2.00000
139 -8.0228 2.00000
140 -7.9545 2.00000
141 -7.9338 2.00000
142 -7.8984 2.00000
143 -7.8702 2.00000
144 -7.8429 2.00000
145 -7.8257 2.00000
146 -7.7676 2.00000
147 -7.7157 2.00000
148 -7.6984 2.00000
149 -7.6577 2.00000
150 -7.5965 2.00000
151 -7.5843 2.00000
152 -7.5610 2.00000
153 -7.5102 2.00000
154 -7.5008 2.00000
155 -7.4573 2.00000
156 -7.4358 2.00000
157 -7.3954 2.00000
158 -7.3715 2.00000
159 -7.3543 2.00000
160 -7.3058 2.00000
161 -7.2868 2.00000
162 -7.2332 2.00000
163 -7.2276 2.00000
164 -7.1858 2.00000
165 -7.1470 2.00000
166 -7.1365 2.00000
167 -7.0877 2.00000
168 -7.0710 2.00000
169 -7.0333 2.00000
170 -7.0067 2.00000
171 -6.9857 2.00000
172 -6.9288 2.00000
173 -6.8899 2.00000
174 -6.8402 2.00000
175 -6.8386 2.00000
176 -6.8219 2.00000
177 -6.8130 2.00000
178 -6.8123 2.00000
179 -6.7839 2.00000
180 -6.7569 2.00000
181 -6.7046 2.00000
182 -6.6529 2.00000
183 -6.6255 2.00000
184 -6.6055 2.00000
185 -6.5671 2.00000
186 -6.5522 2.00000
187 -6.4977 2.00000
188 -6.4632 2.00000
189 -6.3948 2.00000
190 -6.3854 2.00000
191 -6.3216 2.00000
192 -6.2799 2.00000
193 -6.2589 2.00000
194 -6.2494 2.00000
195 -6.1838 2.00000
196 -6.1317 2.00000
197 -6.1059 2.00000
198 -6.0873 2.00000
199 -6.0693 2.00000
200 -6.0308 2.00000
201 -5.9683 2.00000
202 -5.9546 2.00000
203 -5.9392 2.00000
204 -5.8948 2.00000
205 -5.8555 2.00000
206 -5.8324 2.00000
207 -5.8003 2.00000
208 -5.7847 2.00000
209 -5.7672 2.00000
210 -5.7461 2.00000
211 -5.7063 2.00000
212 -5.6627 2.00000
213 -5.6269 2.00000
214 -5.5555 2.00000
215 -5.5409 2.00000
216 -5.5161 2.00000
217 -5.5003 2.00000
218 -5.4457 2.00000
219 -5.3707 2.00000
220 -5.2911 2.00000
221 -5.2402 2.00000
222 -5.2048 2.00000
223 -5.1279 2.00000
224 -5.0985 2.00000
225 -5.0328 2.00000
226 -4.9836 2.00000
227 -4.9208 2.00000
228 -4.8837 2.00000
229 -4.8635 2.00000
230 -4.7889 2.00000
231 -4.7592 2.00000
232 -4.7260 2.00000
233 -4.7027 2.00000
234 -4.6601 2.00000
235 -4.5933 2.00000
236 -4.5469 2.00000
237 -4.5196 2.00000
238 -4.4578 2.00000
239 -4.4347 2.00000
240 -4.3662 2.00000
241 -4.3548 2.00000
242 -4.3140 2.00000
243 -4.2377 2.00000
244 -4.1996 2.00000
245 -4.1582 2.00000
246 -4.1145 2.00000
247 -4.0792 2.00000
248 -4.0364 2.00000
249 -3.9902 2.00000
250 -3.9697 2.00000
251 -3.8737 2.00000
252 -3.8409 2.00000
253 -3.7510 2.00000
254 -3.6826 2.00000
255 -3.6432 2.00000
256 -3.5588 2.00000
257 -3.5151 2.00000
258 -3.4749 2.00000
259 -3.3951 2.00000
260 -3.3565 2.00000
261 -3.3384 2.00000
262 -3.3013 2.00000
263 -3.2469 2.00000
264 -3.1730 2.00000
265 -3.1121 2.00000
266 -3.0601 2.00000
267 -2.9927 2.00000
268 -2.9405 2.00000
269 -2.8854 2.00000
270 -2.8317 2.00000
271 -2.7851 2.00001
272 -2.7094 2.00008
273 -2.6781 2.00020
274 -2.6635 2.00030
275 -2.6142 2.00105
276 -2.5759 2.00255
277 -2.5548 2.00401
278 -2.5193 2.00809
279 -2.4696 2.01891
280 -2.4456 2.02686
281 -2.4370 2.03013
282 -2.3806 2.05516
283 -2.3448 2.06833
284 -2.3139 2.06985
285 -2.2727 2.04152
286 -2.2086 1.87595
287 -2.1901 1.79183
288 -2.1579 1.60574
289 -2.0715 0.92636
290 -2.0423 0.68506
291 -2.0233 0.53873
292 -1.9969 0.35829
293 -1.9408 0.08228
294 -1.8622 -0.06427
295 -1.6810 -0.01618
296 -1.6464 -0.00891
297 -1.5841 -0.00252
298 -1.5029 -0.00035
299 -1.4213 -0.00003
300 -1.3872 -0.00001
301 -1.3152 -0.00000
302 -1.2859 -0.00000
303 -1.2577 -0.00000
304 -1.1973 -0.00000
305 -1.1418 -0.00000
306 -1.1233 -0.00000
307 -1.0426 -0.00000
308 -0.8936 -0.00000
309 -0.8403 -0.00000
310 -0.8053 -0.00000
311 -0.7048 -0.00000
312 -0.6713 -0.00000
313 -0.5907 -0.00000
314 -0.5167 -0.00000
315 -0.4621 -0.00000
316 -0.4000 -0.00000
317 -0.3523 -0.00000
318 -0.3090 -0.00000
319 -0.2539 -0.00000
320 -0.2109 -0.00000
321 -0.1337 -0.00000
322 -0.1185 -0.00000
323 -0.0595 -0.00000
324 -0.0311 -0.00000
325 0.0198 -0.00000
326 0.0949 -0.00000
327 0.1290 -0.00000
328 0.1798 -0.00000
329 0.2268 -0.00000
330 0.2373 -0.00000
331 0.2979 -0.00000
332 0.3355 -0.00000
333 0.3483 -0.00000
334 0.3845 -0.00000
335 0.4306 -0.00000
336 0.4781 -0.00000
337 0.5278 -0.00000
338 0.5380 -0.00000
339 0.5616 -0.00000
340 0.6095 -0.00000
341 0.6347 -0.00000
342 0.6487 -0.00000
343 0.6955 -0.00000
344 0.7196 -0.00000
345 0.7512 -0.00000
346 0.8201 -0.00000
347 0.8476 -0.00000
348 0.8885 -0.00000
349 0.9107 -0.00000
350 0.9531 -0.00000
351 0.9650 -0.00000
352 1.0224 -0.00000
353 1.0433 -0.00000
354 1.0864 -0.00000
355 1.1214 -0.00000
356 1.1521 -0.00000
357 1.1777 -0.00000
358 1.2003 -0.00000
359 1.2402 -0.00000
360 1.3208 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1400 2.00000
2 -23.8573 2.00000
3 -23.7805 2.00000
4 -23.7543 2.00000
5 -23.7075 2.00000
6 -23.6686 2.00000
7 -23.6460 2.00000
8 -23.5859 2.00000
9 -23.5550 2.00000
10 -23.4442 2.00000
11 -23.3262 2.00000
12 -23.2270 2.00000
13 -23.0447 2.00000
14 -23.0096 2.00000
15 -22.9532 2.00000
16 -22.8486 2.00000
17 -22.7689 2.00000
18 -22.6170 2.00000
19 -22.5628 2.00000
20 -22.5416 2.00000
21 -22.3676 2.00000
22 -22.3582 2.00000
23 -22.2623 2.00000
24 -22.0485 2.00000
25 -22.0080 2.00000
26 -21.8194 2.00000
27 -21.7694 2.00000
28 -21.6580 2.00000
29 -21.6102 2.00000
30 -21.5036 2.00000
31 -21.4660 2.00000
32 -21.0951 2.00000
33 -21.0649 2.00000
34 -21.0297 2.00000
35 -20.9734 2.00000
36 -20.9337 2.00000
37 -20.9131 2.00000
38 -17.0380 2.00000
39 -14.9232 2.00000
40 -14.4168 2.00000
41 -13.1783 2.00000
42 -13.0253 2.00000
43 -12.9664 2.00000
44 -12.8924 2.00000
45 -12.8165 2.00000
46 -12.6937 2.00000
47 -12.5700 2.00000
48 -12.4886 2.00000
49 -12.4233 2.00000
50 -12.2737 2.00000
51 -12.2501 2.00000
52 -12.1783 2.00000
53 -12.0980 2.00000
54 -12.0280 2.00000
55 -11.9515 2.00000
56 -11.9164 2.00000
57 -11.8636 2.00000
58 -11.8056 2.00000
59 -11.7365 2.00000
60 -11.6909 2.00000
61 -11.5979 2.00000
62 -11.5776 2.00000
63 -11.5044 2.00000
64 -11.4298 2.00000
65 -11.3816 2.00000
66 -11.3569 2.00000
67 -11.2731 2.00000
68 -11.2197 2.00000
69 -11.1667 2.00000
70 -11.1292 2.00000
71 -11.0108 2.00000
72 -10.9008 2.00000
73 -10.7956 2.00000
74 -10.7416 2.00000
75 -10.6874 2.00000
76 -10.6389 2.00000
77 -10.5898 2.00000
78 -10.5536 2.00000
79 -10.4468 2.00000
80 -10.3899 2.00000
81 -10.3139 2.00000
82 -10.2965 2.00000
83 -10.2462 2.00000
84 -10.2184 2.00000
85 -10.1567 2.00000
86 -10.1421 2.00000
87 -10.0793 2.00000
88 -10.0575 2.00000
89 -10.0210 2.00000
90 -9.9387 2.00000
91 -9.8956 2.00000
92 -9.8573 2.00000
93 -9.8378 2.00000
94 -9.7945 2.00000
95 -9.7517 2.00000
96 -9.7164 2.00000
97 -9.6580 2.00000
98 -9.6367 2.00000
99 -9.5996 2.00000
100 -9.5337 2.00000
101 -9.5052 2.00000
102 -9.4966 2.00000
103 -9.4608 2.00000
104 -9.4270 2.00000
105 -9.3614 2.00000
106 -9.3211 2.00000
107 -9.2736 2.00000
108 -9.2424 2.00000
109 -9.2164 2.00000
110 -9.1894 2.00000
111 -9.1317 2.00000
112 -9.0992 2.00000
113 -9.0724 2.00000
114 -9.0150 2.00000
115 -8.9651 2.00000
116 -8.9412 2.00000
117 -8.9069 2.00000
118 -8.8466 2.00000
119 -8.7932 2.00000
120 -8.7674 2.00000
121 -8.7256 2.00000
122 -8.6721 2.00000
123 -8.6425 2.00000
124 -8.6290 2.00000
125 -8.5972 2.00000
126 -8.5360 2.00000
127 -8.4916 2.00000
128 -8.4644 2.00000
129 -8.3878 2.00000
130 -8.3663 2.00000
131 -8.3111 2.00000
132 -8.2860 2.00000
133 -8.2367 2.00000
134 -8.2037 2.00000
135 -8.1636 2.00000
136 -8.1227 2.00000
137 -8.0818 2.00000
138 -8.0395 2.00000
139 -8.0108 2.00000
140 -7.9620 2.00000
141 -7.9274 2.00000
142 -7.8851 2.00000
143 -7.8711 2.00000
144 -7.8367 2.00000
145 -7.8146 2.00000
146 -7.7752 2.00000
147 -7.7423 2.00000
148 -7.6971 2.00000
149 -7.6564 2.00000
150 -7.6024 2.00000
151 -7.5774 2.00000
152 -7.5377 2.00000
153 -7.5309 2.00000
154 -7.5021 2.00000
155 -7.4678 2.00000
156 -7.4094 2.00000
157 -7.3808 2.00000
158 -7.3545 2.00000
159 -7.3423 2.00000
160 -7.3211 2.00000
161 -7.2932 2.00000
162 -7.2492 2.00000
163 -7.2209 2.00000
164 -7.1984 2.00000
165 -7.1532 2.00000
166 -7.1241 2.00000
167 -7.0934 2.00000
168 -7.0749 2.00000
169 -7.0409 2.00000
170 -7.0019 2.00000
171 -6.9879 2.00000
172 -6.9496 2.00000
173 -6.9112 2.00000
174 -6.8395 2.00000
175 -6.8336 2.00000
176 -6.8219 2.00000
177 -6.8125 2.00000
178 -6.7969 2.00000
179 -6.7857 2.00000
180 -6.7195 2.00000
181 -6.6830 2.00000
182 -6.6545 2.00000
183 -6.6202 2.00000
184 -6.6040 2.00000
185 -6.5820 2.00000
186 -6.5486 2.00000
187 -6.5311 2.00000
188 -6.4505 2.00000
189 -6.4140 2.00000
190 -6.3898 2.00000
191 -6.3290 2.00000
192 -6.2998 2.00000
193 -6.2655 2.00000
194 -6.2279 2.00000
195 -6.1671 2.00000
196 -6.1366 2.00000
197 -6.1193 2.00000
198 -6.0858 2.00000
199 -6.0385 2.00000
200 -5.9923 2.00000
201 -5.9846 2.00000
202 -5.9536 2.00000
203 -5.9424 2.00000
204 -5.9132 2.00000
205 -5.8510 2.00000
206 -5.8355 2.00000
207 -5.7994 2.00000
208 -5.7830 2.00000
209 -5.7624 2.00000
210 -5.7525 2.00000
211 -5.7032 2.00000
212 -5.6786 2.00000
213 -5.6276 2.00000
214 -5.5829 2.00000
215 -5.5450 2.00000
216 -5.5297 2.00000
217 -5.4894 2.00000
218 -5.4513 2.00000
219 -5.3519 2.00000
220 -5.2695 2.00000
221 -5.2426 2.00000
222 -5.1867 2.00000
223 -5.1256 2.00000
224 -5.0597 2.00000
225 -5.0390 2.00000
226 -4.9915 2.00000
227 -4.8997 2.00000
228 -4.8732 2.00000
229 -4.8605 2.00000
230 -4.8049 2.00000
231 -4.7726 2.00000
232 -4.7123 2.00000
233 -4.6832 2.00000
234 -4.6379 2.00000
235 -4.6131 2.00000
236 -4.5860 2.00000
237 -4.5109 2.00000
238 -4.4958 2.00000
239 -4.4448 2.00000
240 -4.4240 2.00000
241 -4.3722 2.00000
242 -4.3164 2.00000
243 -4.2923 2.00000
244 -4.2053 2.00000
245 -4.1441 2.00000
246 -4.1287 2.00000
247 -4.0651 2.00000
248 -4.0161 2.00000
249 -3.9563 2.00000
250 -3.9054 2.00000
251 -3.8727 2.00000
252 -3.7767 2.00000
253 -3.7406 2.00000
254 -3.7343 2.00000
255 -3.6254 2.00000
256 -3.5371 2.00000
257 -3.5060 2.00000
258 -3.4710 2.00000
259 -3.4145 2.00000
260 -3.3856 2.00000
261 -3.3539 2.00000
262 -3.3424 2.00000
263 -3.2130 2.00000
264 -3.1641 2.00000
265 -3.1059 2.00000
266 -3.0417 2.00000
267 -2.9916 2.00000
268 -2.9694 2.00000
269 -2.8786 2.00000
270 -2.8143 2.00000
271 -2.7838 2.00001
272 -2.7171 2.00006
273 -2.6895 2.00014
274 -2.6715 2.00024
275 -2.6213 2.00088
276 -2.5981 2.00154
277 -2.5663 2.00315
278 -2.5292 2.00670
279 -2.4868 2.01435
280 -2.4642 2.02054
281 -2.3852 2.05306
282 -2.3581 2.06433
283 -2.3243 2.07091
284 -2.2953 2.06256
285 -2.2724 2.04116
286 -2.2426 1.98600
287 -2.2192 1.91604
288 -2.1494 1.54806
289 -2.1162 1.29900
290 -2.0403 0.66917
291 -1.9622 0.16886
292 -1.9221 0.02473
293 -1.8851 -0.04487
294 -1.8333 -0.07088
295 -1.7603 -0.04615
296 -1.6844 -0.01708
297 -1.6057 -0.00401
298 -1.5731 -0.00197
299 -1.4678 -0.00013
300 -1.4318 -0.00005
301 -1.3367 -0.00000
302 -1.2883 -0.00000
303 -1.2197 -0.00000
304 -1.1932 -0.00000
305 -1.0953 -0.00000
306 -1.0595 -0.00000
307 -0.9946 -0.00000
308 -0.9240 -0.00000
309 -0.8428 -0.00000
310 -0.7953 -0.00000
311 -0.6936 -0.00000
312 -0.6357 -0.00000
313 -0.5996 -0.00000
314 -0.5463 -0.00000
315 -0.4531 -0.00000
316 -0.4005 -0.00000
317 -0.3726 -0.00000
318 -0.2976 -0.00000
319 -0.2481 -0.00000
320 -0.1946 -0.00000
321 -0.1603 -0.00000
322 -0.1323 -0.00000
323 -0.0669 -0.00000
324 0.0136 -0.00000
325 0.0539 -0.00000
326 0.1282 -0.00000
327 0.1405 -0.00000
328 0.1705 -0.00000
329 0.1809 -0.00000
330 0.2268 -0.00000
331 0.2610 -0.00000
332 0.3046 -0.00000
333 0.3534 -0.00000
334 0.3826 -0.00000
335 0.4068 -0.00000
336 0.4658 -0.00000
337 0.4970 -0.00000
338 0.5275 -0.00000
339 0.5608 -0.00000
340 0.6349 -0.00000
341 0.6509 -0.00000
342 0.6736 -0.00000
343 0.7176 -0.00000
344 0.7387 -0.00000
345 0.7932 -0.00000
346 0.8157 -0.00000
347 0.8317 -0.00000
348 0.8528 -0.00000
349 0.9322 -0.00000
350 0.9453 -0.00000
351 0.9774 -0.00000
352 1.0059 -0.00000
353 1.0391 -0.00000
354 1.0886 -0.00000
355 1.1044 -0.00000
356 1.1268 -0.00000
357 1.1882 -0.00000
358 1.2384 -0.00000
359 1.2684 -0.00000
360 1.3185 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.494 27.205 0.003 0.020 0.002 0.005 0.037 0.003
27.205 37.970 0.004 0.028 0.003 0.007 0.052 0.005
0.003 0.004 4.332 0.000 -0.002 8.081 0.001 -0.004
0.020 0.028 0.000 4.331 0.000 0.001 8.078 0.000
0.002 0.003 -0.002 0.000 4.328 -0.004 0.000 8.073
0.005 0.007 8.081 0.001 -0.004 15.084 0.001 -0.007
0.037 0.052 0.001 8.078 0.000 0.001 15.079 0.000
0.003 0.005 -0.004 0.000 8.073 -0.007 0.000 15.070
total augmentation occupancy for first ion, spin component: 1
7.530 -3.566 -1.154 2.153 0.085 0.443 -0.835 -0.034
-3.566 1.999 0.776 -1.625 -0.042 -0.266 0.564 0.019
-1.154 0.776 3.125 -0.471 -0.605 -0.896 0.151 0.304
2.153 -1.625 -0.471 4.208 -0.262 0.144 -1.247 0.116
0.085 -0.042 -0.605 -0.262 3.516 0.306 0.119 -0.913
0.443 -0.266 -0.896 0.144 0.306 0.281 -0.051 -0.121
-0.835 0.564 0.151 -1.247 0.119 -0.051 0.394 -0.043
-0.034 0.019 0.304 0.116 -0.913 -0.121 -0.043 0.265
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 180450.12407179199.00218************ -144.35980 -48.33740 66.96318
Hartree184842.41530183879.80902************ -160.37963 -26.07131 97.23694
E(xc) -2231.19933 -2226.99528 -2227.46169 -1.88178 0.06149 0.05689
Local ************************362441.66679 249.04339 76.09641 -173.66437
n-local 2007.26411 1881.94097 1928.91406 41.97593 -3.07192 -3.24110
augment -165.13954 -151.81873 -168.45337 -4.88138 0.77254 0.84643
Kinetic 7479.55396 7393.99815 7443.51283 33.88269 4.95264 20.38710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.6451637 -27.9642661 2.9150529 13.3994170 4.4024455 8.5850612
in kB -2.9895843 -5.7084737 0.5950631 2.7352844 0.8986914 1.7525079
external PRESSURE = -2.7009983 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.414E+01 -.556E+02 0.186E+03 0.408E+01 0.542E+02 -.192E+03 -.668E+00 0.106E+01 0.459E+01 0.874E-06 -.947E-04 -.167E-04
-.243E+02 0.183E+02 0.157E+03 0.239E+02 -.181E+02 -.165E+03 -.509E+00 -.480E+00 0.772E+01 -.347E-04 -.752E-04 -.518E-04
0.250E+01 -.505E+01 0.407E+03 -.245E+01 0.507E+01 -.409E+03 -.416E-02 -.747E-01 0.167E+01 -.433E-04 -.516E-05 -.103E-03
0.311E+01 -.361E+01 0.409E+03 -.314E+01 0.377E+01 -.411E+03 0.115E+00 -.351E-02 0.139E+01 -.129E-04 -.233E-04 -.941E-04
0.933E+00 0.526E+01 0.291E+03 -.802E-01 -.489E+01 -.291E+03 -.430E+00 -.838E+00 -.815E-01 -.134E-04 -.736E-04 -.714E-04
0.161E+02 -.188E+02 0.163E+03 -.172E+02 0.215E+02 -.171E+03 0.168E+01 -.440E+01 0.704E+01 -.305E-04 0.201E-06 -.149E-04
0.169E+01 -.309E+01 0.517E+03 -.181E+01 0.322E+01 -.519E+03 0.135E+00 -.145E+00 0.255E+01 -.379E-04 -.135E-04 -.625E-04
0.259E+02 -.579E+02 0.186E+03 -.256E+02 0.575E+02 -.193E+03 0.589E+00 -.304E+00 0.659E+01 -.470E-04 0.585E-04 -.166E-03
-.669E+01 -.252E+01 0.422E+03 0.675E+01 0.230E+01 -.424E+03 0.139E+00 0.316E+00 0.160E+01 0.307E-04 0.170E-03 -.207E-04
0.499E+01 -.275E+01 0.414E+03 -.496E+01 0.265E+01 -.416E+03 0.151E-01 0.128E+00 0.132E+01 -.495E-04 0.139E-03 -.584E-04
-.457E+00 -.100E+02 0.290E+03 -.930E+00 0.927E+01 -.290E+03 0.120E+01 0.497E+00 0.169E+00 -.517E-04 0.581E-04 -.105E-03
-.225E+01 -.728E+01 0.183E+03 0.267E+01 0.624E+01 -.189E+03 -.105E+01 0.116E+01 0.434E+01 -.108E-04 0.122E-03 -.107E-03
-.124E+01 -.237E+01 0.521E+03 0.146E+01 0.205E+01 -.524E+03 -.176E+00 0.260E+00 0.253E+01 -.147E-04 0.171E-03 -.556E-04
-.179E+02 0.195E+02 0.226E+03 0.186E+02 -.200E+02 -.234E+03 -.175E+01 0.151E+00 0.817E+01 -.891E-04 0.746E-04 -.824E-04
-.505E+01 0.595E+01 0.424E+03 0.497E+01 -.594E+01 -.425E+03 -.745E-01 -.188E+00 0.831E+00 0.147E-04 -.127E-04 0.344E-04
-.593E+01 0.342E+01 0.412E+03 0.619E+01 -.358E+01 -.414E+03 -.373E+00 0.588E-01 0.117E+01 0.217E-05 0.492E-04 0.273E-04
-.189E+02 0.458E+01 0.301E+03 0.183E+02 -.489E+01 -.301E+03 0.652E+00 0.487E+00 -.172E+00 -.101E-04 0.116E-03 -.215E-04
-.542E+02 0.222E+02 0.201E+03 0.524E+02 -.218E+02 -.205E+03 0.154E+01 -.831E+00 0.297E+01 0.232E-04 -.340E-04 -.617E-04
-.354E+01 0.347E+01 0.523E+03 0.353E+01 -.376E+01 -.525E+03 -.357E-01 0.280E+00 0.232E+01 0.134E-04 0.117E-04 -.598E-04
-.124E+02 0.409E+02 0.168E+03 0.137E+02 -.421E+02 -.178E+03 -.173E+01 0.264E+01 0.112E+02 -.173E-04 -.693E-04 -.543E-04
0.191E+00 0.350E+01 0.412E+03 -.174E+00 -.333E+01 -.413E+03 -.302E+00 -.435E+00 0.155E+01 -.272E-04 -.141E-03 -.515E-04
-.395E+01 0.726E+01 0.406E+03 0.398E+01 -.687E+01 -.408E+03 0.115E+00 -.264E+00 0.115E+01 0.184E-04 -.133E-03 -.331E-04
-.824E+01 0.204E+02 0.303E+03 0.844E+01 -.202E+02 -.301E+03 0.121E+00 -.555E+00 -.192E+01 0.195E-04 -.829E-04 0.119E-04
-.134E+01 0.389E+01 0.517E+03 0.136E+01 -.330E+01 -.520E+03 0.217E-01 -.649E+00 0.287E+01 0.112E-05 -.148E-03 -.605E-04
-.506E+01 -.579E+01 0.409E+03 0.519E+01 0.534E+01 -.411E+03 0.422E-01 0.482E+00 0.157E+01 0.315E-04 -.814E-04 -.884E-04
-.844E+01 -.111E+02 0.279E+03 0.764E+01 0.109E+02 -.280E+03 0.447E+00 0.910E+00 0.160E+01 0.129E-04 -.108E-03 -.624E-04
0.414E+01 0.781E+00 0.402E+03 -.405E+01 -.948E+00 -.403E+03 -.166E+00 0.140E+00 0.926E+00 -.867E-05 -.122E-03 -.738E-04
-.116E+02 -.248E+02 0.171E+03 0.126E+02 0.233E+02 -.178E+03 -.165E+01 0.223E+01 0.551E+01 -.143E-04 -.122E-04 -.117E-03
-.993E+00 -.180E+01 0.513E+03 0.120E+01 0.137E+01 -.516E+03 -.185E+00 0.387E+00 0.242E+01 0.174E-04 -.105E-03 -.434E-04
0.372E+02 -.231E+02 0.163E+03 -.352E+02 0.229E+02 -.172E+03 -.128E+01 0.833E+00 0.915E+01 0.727E-04 0.390E-04 -.441E-04
-.431E+00 -.328E+01 0.517E+03 0.591E+00 0.318E+01 -.521E+03 -.184E+00 0.108E+00 0.293E+01 0.184E-04 -.545E-04 -.528E-04
0.893E+00 -.101E+02 0.428E+03 -.825E+00 0.983E+01 -.429E+03 -.109E-01 0.136E+00 0.149E+01 0.203E-04 0.907E-04 -.714E-04
0.734E+01 -.230E+02 0.294E+03 -.748E+01 0.229E+02 -.295E+03 -.851E-01 0.458E+00 0.128E+01 -.535E-05 0.357E-04 -.100E-03
-.638E+01 -.102E+02 0.412E+03 0.634E+01 0.100E+02 -.413E+03 0.489E-01 0.126E+00 0.936E+00 0.519E-04 0.547E-04 -.873E-04
-.146E+02 -.850E+01 0.296E+03 0.134E+02 0.799E+01 -.295E+03 0.121E+01 0.387E+00 -.658E+00 0.302E-04 -.117E-04 -.107E-03
-.554E+01 -.221E+02 0.206E+03 0.656E+01 0.208E+02 -.211E+03 -.117E+01 0.761E+00 0.430E+01 -.198E-04 0.150E-03 -.145E-03
-.181E+01 -.668E+01 0.523E+03 0.192E+01 0.618E+01 -.526E+03 -.912E-01 0.507E+00 0.278E+01 0.421E-04 0.886E-04 -.545E-04
0.121E+02 0.410E+02 0.195E+03 -.139E+02 -.402E+02 -.203E+03 0.130E+01 0.187E+00 0.843E+01 0.142E-04 0.175E-03 -.353E-04
0.358E+01 -.352E+01 0.524E+03 -.360E+01 0.343E+01 -.527E+03 -.687E-02 0.162E+00 0.266E+01 -.283E-04 0.118E-03 -.694E-04
0.541E+01 0.335E+01 0.412E+03 -.553E+01 -.337E+01 -.413E+03 -.116E+00 -.144E+00 0.131E+01 -.548E-05 0.940E-04 0.847E-05
0.154E+02 0.802E+01 0.296E+03 -.137E+02 -.724E+01 -.295E+03 -.172E+01 -.646E+00 -.465E+00 -.174E-04 0.128E-03 -.262E-04
0.273E+01 0.262E+01 0.427E+03 -.276E+01 -.216E+01 -.428E+03 0.217E+00 -.299E+00 0.929E+00 0.148E-04 0.133E-03 0.515E-05
-.276E+01 0.348E+01 0.325E+03 0.224E+01 -.379E+01 -.324E+03 0.918E+00 -.502E+00 -.139E+01 0.192E-04 0.112E-03 -.265E-04
0.339E+02 -.373E+02 0.192E+03 -.346E+02 0.389E+02 -.197E+03 0.999E+00 -.437E+01 0.156E+01 0.114E-04 0.234E-04 -.513E-04
0.352E+01 0.167E+01 0.524E+03 -.346E+01 -.181E+01 -.527E+03 -.274E-01 0.108E+00 0.251E+01 -.617E-05 0.117E-03 -.777E-04
0.794E+01 -.270E+02 0.195E+03 -.840E+01 0.271E+02 -.200E+03 0.201E+00 -.277E+00 0.319E+01 -.102E-04 -.322E-04 -.117E-04
0.125E+00 0.189E+01 0.519E+03 -.210E+00 -.205E+01 -.521E+03 0.481E-01 0.233E+00 0.262E+01 -.123E-04 0.804E-04 -.662E-04
0.160E+01 0.693E+01 0.410E+03 -.161E+01 -.720E+01 -.411E+03 0.200E-01 0.365E+00 0.163E+01 -.153E-04 -.130E-03 -.595E-05
0.243E+01 0.129E+01 0.289E+03 -.159E+01 -.885E+00 -.288E+03 -.102E+01 0.247E+00 -.613E-01 -.121E-05 -.549E-04 0.238E-04
0.853E+01 0.699E+01 0.418E+03 -.851E+01 -.698E+01 -.419E+03 -.493E-01 -.332E-01 0.131E+01 -.221E-04 -.849E-04 0.194E-04
0.141E+02 -.265E+01 0.291E+03 -.141E+02 0.239E+01 -.290E+03 -.174E+00 0.395E+00 -.265E+00 -.954E-05 0.147E-05 0.312E-04
-.108E+02 -.360E+01 0.160E+03 0.987E+01 0.400E+01 -.167E+03 0.415E+00 -.685E+00 0.637E+01 -.142E-04 -.984E-04 -.193E-04
0.207E+01 0.389E+01 0.518E+03 -.211E+01 -.408E+01 -.521E+03 0.770E-01 0.924E-01 0.262E+01 -.153E-04 -.113E-03 -.574E-04
0.187E+02 0.329E+02 0.158E+03 -.174E+02 -.321E+02 -.164E+03 0.384E-01 -.106E+01 0.449E+01 -.129E-04 -.124E-03 -.110E-03
-.141E+01 0.435E+01 0.515E+03 0.146E+01 -.440E+01 -.518E+03 -.126E+00 0.131E+00 0.287E+01 0.146E-04 -.142E-03 -.505E-04
0.256E+01 0.146E+02 0.282E+03 -.300E+01 -.147E+02 -.282E+03 0.335E+00 -.225E+00 -.427E+00 0.420E-05 -.125E-03 -.577E-04
0.221E+01 0.190E+01 0.516E+03 -.233E+01 -.166E+01 -.519E+03 0.953E-01 -.199E+00 0.225E+01 -.166E-04 -.144E-03 -.522E-04
0.149E+02 -.579E+01 0.285E+03 -.132E+02 0.666E+01 -.285E+03 -.162E+01 -.293E+00 -.430E+00 -.414E-05 -.514E-04 -.110E-03
-.119E+01 -.523E+01 0.516E+03 0.101E+01 0.517E+01 -.519E+03 0.110E+00 0.833E-01 0.253E+01 0.830E-05 0.229E-04 -.413E-04
-.953E+01 -.244E+02 0.303E+03 0.884E+01 0.240E+02 -.303E+03 0.223E-01 0.131E+01 -.581E-01 0.209E-04 0.116E-03 -.767E-04
-.216E+01 -.818E+00 0.527E+03 0.228E+01 0.832E+00 -.530E+03 -.170E+00 0.125E-02 0.276E+01 0.233E-04 0.160E-03 -.563E-04
0.296E+01 0.722E+01 0.315E+03 -.200E+01 -.715E+01 -.315E+03 -.775E+00 -.598E-01 -.406E+00 0.182E-04 0.678E-04 0.420E-04
0.118E+01 0.500E+01 0.526E+03 -.115E+01 -.443E+01 -.528E+03 -.341E-01 -.508E+00 0.232E+01 -.676E-05 -.460E-04 -.674E-04
0.140E+02 0.136E+02 0.294E+03 -.119E+02 -.128E+02 -.294E+03 -.189E+01 -.848E+00 -.251E-01 -.113E-04 -.118E-03 -.107E-04
-.222E+02 0.348E+02 -.360E+03 0.264E+02 -.524E+02 0.371E+03 -.439E+01 0.178E+02 -.107E+02 0.449E-04 0.656E-05 -.221E-03
0.486E+02 -.180E+02 -.710E+03 -.679E+02 0.236E+02 0.721E+03 0.197E+02 -.622E+01 -.105E+02 -.177E-03 0.646E-05 -.982E-04
-.435E+02 0.433E+02 -.315E+03 0.553E+02 -.504E+02 0.327E+03 -.121E+02 0.749E+01 -.114E+02 -.645E-04 -.102E-03 -.120E-03
0.263E+02 0.566E+02 -.629E+02 -.267E+02 -.679E+02 0.595E+02 0.103E+01 0.110E+02 0.391E+01 0.749E-04 -.646E-04 -.455E-04
0.251E+01 0.138E+02 -.409E+03 -.185E+01 -.110E+02 0.423E+03 -.280E+00 -.310E+01 -.134E+02 -.307E-04 -.166E-04 -.143E-03
-.484E+02 0.930E+02 -.667E+03 0.523E+02 -.108E+03 0.677E+03 -.396E+01 0.154E+02 -.955E+01 -.524E-04 -.963E-04 0.369E-03
0.174E+02 0.876E+00 -.317E+03 -.281E+02 -.200E+01 0.329E+03 0.108E+02 0.152E+01 -.125E+02 -.588E-05 0.136E-03 -.518E-06
-.409E+02 -.460E+02 -.245E+03 0.526E+02 0.645E+02 0.249E+03 -.120E+02 -.190E+02 -.350E+01 -.513E-04 -.364E-04 0.286E-04
-.184E+02 0.579E+02 -.753E+02 0.186E+02 -.795E+02 0.688E+02 -.587E+00 0.219E+02 0.638E+01 -.782E-05 0.208E-03 0.117E-03
-.340E+01 -.815E+02 -.307E+03 0.462E+00 0.876E+02 0.310E+03 0.285E+01 -.601E+01 -.299E+01 0.388E-04 -.119E-03 -.522E-04
-.295E+02 -.704E+02 -.599E+03 0.458E+02 0.824E+02 0.598E+03 -.169E+02 -.118E+02 0.825E+00 0.124E-03 0.275E-03 0.224E-03
0.892E+01 0.542E+01 -.181E+03 -.886E+01 -.998E+01 0.181E+03 0.225E-01 0.516E+01 0.262E+00 0.193E-04 -.305E-04 -.181E-03
0.804E+01 -.431E+02 -.161E+03 -.118E+02 0.508E+02 0.161E+03 0.374E+01 -.775E+01 0.612E+00 0.117E-03 -.227E-04 -.264E-03
-.325E+02 -.495E+02 -.280E+03 0.359E+02 0.537E+02 0.283E+03 -.317E+01 -.434E+01 -.338E+01 0.775E-04 0.111E-03 -.265E-03
-.464E+02 -.884E+02 -.598E+03 0.608E+02 0.100E+03 0.604E+03 -.146E+02 -.118E+02 -.627E+01 0.267E-03 -.527E-04 0.301E-05
-.286E+02 0.550E+02 -.770E+02 0.326E+02 -.759E+02 0.752E+02 -.349E+01 0.207E+02 0.222E+01 0.225E-04 -.290E-04 -.147E-03
0.323E+02 0.337E+01 -.623E+03 -.491E+02 -.605E+00 0.630E+03 0.168E+02 -.339E+01 -.689E+01 -.244E-04 -.433E-04 0.682E-04
-.371E+02 -.640E+02 -.222E+03 0.506E+02 0.707E+02 0.213E+03 -.134E+02 -.676E+01 0.920E+01 0.639E-04 0.207E-04 -.238E-03
-.541E+02 0.432E+02 -.316E+03 0.605E+02 -.517E+02 0.311E+03 -.638E+01 0.902E+01 0.489E+01 0.629E-05 0.169E-04 -.106E-04
0.324E+02 0.209E+01 -.906E+02 -.476E+02 0.124E+02 0.876E+02 0.151E+02 -.143E+02 0.299E+01 0.104E-03 -.192E-04 0.549E-04
-.472E+02 0.635E+02 -.244E+03 0.551E+02 -.731E+02 0.248E+03 -.799E+01 0.953E+01 -.322E+01 -.173E-04 -.228E-04 0.355E-05
0.657E+02 0.499E+02 -.121E+03 -.693E+02 -.551E+02 0.115E+03 0.416E+01 0.521E+01 0.561E+01 -.610E-05 0.109E-03 -.211E-04
-.339E+02 -.140E+02 -.123E+03 0.354E+02 -.229E+01 0.126E+03 -.133E+01 0.162E+02 -.282E+01 0.139E-03 0.162E-03 0.660E-04
-.130E+03 -.122E+02 -.221E+03 0.152E+03 0.170E+02 0.220E+03 -.222E+02 -.423E+01 0.163E+01 -.860E-04 0.120E-04 0.123E-03
0.118E+01 0.627E+02 -.650E+03 -.202E+00 -.776E+02 0.659E+03 -.879E+00 0.151E+02 -.936E+01 0.695E-04 0.234E-04 0.237E-03
0.726E+02 0.924E+01 -.385E+03 -.823E+02 -.574E+01 0.407E+03 0.957E+01 -.287E+01 -.216E+02 0.317E-04 0.410E-05 0.487E-04
0.578E+02 0.861E+02 -.247E+03 -.571E+02 -.101E+03 0.246E+03 -.745E+00 0.151E+02 0.942E+00 -.196E-04 0.175E-03 0.114E-04
0.701E+02 -.585E+02 0.252E+02 -.811E+02 0.680E+02 -.297E+02 0.108E+02 -.956E+01 0.459E+01 -.135E-03 0.121E-03 -.180E-03
-.230E+02 -.255E+02 -.273E+03 0.320E+02 0.363E+02 0.264E+03 -.890E+01 -.109E+02 0.912E+01 0.656E-04 0.534E-04 -.795E-04
0.206E+02 0.117E+02 -.420E+03 -.211E+02 -.233E+02 0.432E+03 0.103E+00 0.113E+02 -.119E+02 -.555E-04 -.625E-04 -.120E-03
0.452E+02 -.222E+02 -.492E+03 -.650E+02 0.324E+02 0.484E+03 0.199E+02 -.104E+02 0.872E+01 -.996E-04 0.949E-04 -.184E-03
0.534E+01 -.497E+02 -.453E+03 0.851E+01 0.544E+02 0.451E+03 -.139E+02 -.525E+01 0.235E+01 -.399E-05 0.103E-03 -.252E-03
0.207E+02 -.100E+02 -.742E+02 -.267E+02 0.211E+02 0.694E+02 0.589E+01 -.115E+02 0.491E+01 -.425E-04 -.103E-03 -.215E-03
0.671E+02 0.307E+02 -.320E+03 -.783E+02 -.238E+02 0.317E+03 0.111E+02 -.621E+01 0.297E+01 0.253E-04 -.629E-04 -.102E-03
0.482E+01 -.573E+02 -.344E+03 -.664E+00 0.674E+02 0.353E+03 -.404E+01 -.101E+02 -.904E+01 0.444E-04 -.809E-04 -.926E-04
-.308E+01 0.350E+02 0.956E+02 0.636E+01 -.378E+02 -.106E+03 -.312E+01 0.207E+01 0.113E+02 -.680E-04 -.395E-04 -.431E-07
-.456E+02 0.145E+03 -.627E+03 0.463E+02 -.172E+03 0.616E+03 -.699E+00 0.273E+02 0.101E+02 0.183E-03 0.368E-03 0.124E-03
0.302E+02 -.443E+01 -.285E+03 -.292E+02 0.624E+01 0.286E+03 -.101E+01 -.229E+01 -.103E+01 0.325E-04 0.383E-05 -.469E-04
-.459E+02 -.116E+02 -.352E+03 0.430E+02 0.833E+01 0.352E+03 0.329E+01 0.357E+01 0.552E+00 -.121E-03 -.100E-03 0.960E-04
0.180E+02 -.179E+02 -.355E+03 -.140E+02 0.147E+02 0.351E+03 -.331E+01 0.290E+01 0.391E+01 0.160E-03 -.557E-04 0.158E-04
-.824E+01 0.211E+02 -.339E+03 0.976E+01 -.197E+02 0.340E+03 -.157E+01 -.431E+00 -.157E-03 -.249E-05 0.121E-03 -.146E-03
0.229E+02 -.321E+02 -.351E+03 -.165E+02 0.314E+02 0.348E+03 -.640E+01 0.875E+00 0.291E+01 0.101E-03 0.413E-05 -.121E-03
0.435E+01 -.804E+01 -.370E+03 -.628E+01 0.878E+01 0.371E+03 0.204E+01 -.627E+00 -.410E+00 -.246E-04 0.634E-05 -.180E-03
-.122E+01 0.183E+02 -.253E+03 0.290E+01 -.152E+02 0.253E+03 -.168E+01 -.283E+01 -.125E+00 0.768E-05 -.214E-04 -.102E-03
-.202E+02 -.215E+02 -.376E+03 0.183E+02 0.181E+02 0.373E+03 0.222E+01 0.392E+01 0.249E+01 -.544E-04 -.411E-04 -.211E-05
0.602E+01 0.111E+02 -.349E+03 -.618E+01 -.101E+02 0.351E+03 0.176E+00 -.828E+00 -.129E+01 0.197E-04 0.749E-05 0.555E-04
0.219E+02 0.514E+02 -.311E+03 -.148E+02 -.535E+02 0.308E+03 -.693E+01 0.178E+01 0.334E+01 0.163E-03 -.744E-04 0.124E-03
-.458E+02 -.772E+02 -.267E+03 0.456E+02 0.735E+02 0.269E+03 0.840E-01 0.409E+01 -.246E+01 0.231E-04 0.149E-03 -.614E-04
-.404E+02 0.975E+01 -.280E+03 0.378E+02 -.816E+01 0.282E+03 0.261E+01 -.184E+01 -.133E+01 0.395E-04 0.112E-03 0.367E-04
-.337E+02 0.284E+02 -.271E+03 0.288E+02 -.313E+02 0.271E+03 0.507E+01 0.319E+01 0.514E+00 -.882E-04 -.645E-04 0.625E-04
0.400E+02 0.113E+02 -.209E+03 -.392E+02 -.105E+02 0.215E+03 -.567E+00 -.102E+01 -.666E+01 0.232E-04 0.874E-04 -.224E-04
0.270E+02 -.374E+02 -.405E+03 -.270E+02 0.401E+02 0.404E+03 0.532E+00 -.251E+01 0.767E+00 -.220E-04 0.468E-04 0.334E-04
0.137E+02 0.341E+01 -.238E+03 -.159E+02 -.124E+01 0.237E+03 0.220E+01 -.181E+01 0.148E+01 -.647E-04 0.132E-04 -.107E-03
-.642E+01 -.823E+01 -.359E+03 0.751E+01 0.110E+02 0.351E+03 -.887E+00 -.286E+01 0.730E+01 -.413E-04 0.131E-04 -.996E-04
-.337E+02 -.104E+01 -.392E+03 0.331E+02 -.244E+01 0.392E+03 0.581E+00 0.377E+01 0.519E+00 -.272E-04 -.909E-05 -.109E-03
0.154E+02 0.278E+02 -.263E+03 -.165E+02 -.239E+02 0.264E+03 0.116E+01 -.398E+01 -.804E+00 0.374E-04 -.706E-04 -.103E-03
0.306E+01 0.129E+02 -.430E+03 -.437E+01 -.830E+01 0.427E+03 0.126E+01 -.454E+01 0.254E+01 -.128E-05 0.400E-05 0.136E-04
-.307E+02 -.157E+02 -.350E+03 0.310E+02 0.119E+02 0.350E+03 -.682E+00 0.392E+01 0.543E-01 -.119E-03 -.117E-03 -.134E-03
0.449E+02 0.166E+02 -.362E+03 -.403E+02 -.188E+02 0.362E+03 -.461E+01 0.194E+01 -.418E+00 0.707E-04 -.194E-04 0.266E-04
-.528E+01 0.349E+02 -.339E+03 0.572E+01 -.311E+02 0.337E+03 -.844E+00 -.380E+01 0.207E+01 -.377E-04 0.254E-03 0.504E-04
0.110E+02 -.150E+02 -.302E+03 -.138E+02 0.172E+02 0.303E+03 0.310E+01 -.217E+01 -.101E+01 0.708E-04 0.129E-04 -.115E-03
-.501E+01 -.225E+00 -.266E+03 0.503E+01 0.209E+00 0.266E+03 -.990E-02 0.164E-01 -.107E+00 -.202E-04 -.252E-03 0.136E-04
0.135E+03 -.201E+02 -.568E+03 -.136E+03 0.201E+02 0.568E+03 -.548E-02 0.300E+00 0.980E+00 -.768E-04 0.993E-04 0.321E-03
0.699E+01 -.681E+02 -.554E+03 -.791E+01 0.710E+02 0.560E+03 0.125E+01 -.208E+01 -.524E+01 -.161E-03 0.327E-03 0.615E-03
-.900E+02 0.245E+02 -.608E+03 0.915E+02 -.238E+02 0.606E+03 0.148E+01 0.170E+01 -.720E+00 -.674E-06 -.326E-04 0.326E-03
0.435E+02 -.299E+02 -.679E+02 -.481E+02 0.329E+02 0.680E+02 0.459E+01 -.300E+01 -.133E+00 -.330E-04 -.548E-04 0.310E-05
0.980E+01 0.505E+02 -.780E+02 -.109E+02 -.556E+02 0.796E+02 0.111E+01 0.511E+01 -.168E+01 -.786E-05 -.614E-04 -.172E-04
-.216E+02 0.129E+01 -.315E+02 0.235E+02 -.143E+01 0.264E+02 -.197E+01 0.141E+00 0.510E+01 0.342E-05 -.706E-04 0.404E-04
0.464E+02 0.563E+02 -.140E+03 -.489E+02 -.618E+02 0.141E+03 0.249E+01 0.504E+01 -.203E+00 -.251E-04 0.247E-04 0.794E-04
0.503E+02 -.369E+02 -.107E+03 -.534E+02 0.399E+02 0.104E+03 0.319E+01 -.267E+01 0.362E+01 -.526E-05 0.514E-05 0.760E-04
0.282E+02 -.316E+02 -.179E+03 -.286E+02 0.335E+02 0.183E+03 0.734E+00 -.227E+01 -.452E+01 -.333E-04 0.163E-04 0.874E-04
-.142E+02 -.796E+02 -.122E+03 0.155E+02 0.850E+02 0.121E+03 -.100E+01 -.525E+01 0.956E+00 -.199E-04 0.169E-04 0.515E-04
0.253E+02 0.106E+02 -.120E+03 -.260E+02 -.109E+02 0.123E+03 0.161E+00 0.622E+00 -.247E+01 -.205E-04 0.117E-04 0.223E-04
-.370E+02 -.222E+02 -.891E+02 0.407E+02 0.244E+02 0.924E+02 -.373E+01 -.224E+01 -.335E+01 0.153E-04 -.529E-04 -.119E-04
-.238E+02 -.487E+02 -.164E+03 0.248E+02 0.522E+02 0.166E+03 -.103E+01 -.423E+01 -.279E+01 -.334E-04 -.377E-04 0.564E-04
0.105E+02 0.527E+02 -.171E+03 -.140E+02 -.599E+02 0.177E+03 0.239E+01 0.488E+01 -.415E+01 0.424E-05 -.317E-05 0.859E-04
-.642E+02 0.208E+02 -.124E+03 0.669E+02 -.218E+02 0.123E+03 -.401E+01 0.142E+01 0.196E+01 0.103E-04 -.219E-04 0.707E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.408E+02 -.992E+02 -.213E-12 -.181E-12 0.284E-12 -.288E+02 0.409E+02 0.994E+02 0.136E-03 0.129E-02 -.384E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.724885 -0.396975 -0.854188
-2.39143 18.28492 10.79530 -0.981425 -0.282034 -0.317796
8.90215 15.88120 8.06106 0.049171 -0.056213 0.036490
0.13751 17.08306 8.06106 0.092394 0.162059 0.053004
-0.53805 18.88584 9.42818 0.424369 -0.463634 0.075661
-1.04031 14.67935 10.79530 0.621541 -1.671249 -0.761409
-1.71587 16.48213 6.69394 0.013698 -0.018475 -0.084404
7.72433 13.47749 10.79530 0.873473 -0.697189 -0.347441
6.54652 11.07378 8.06106 0.203709 0.091144 0.051176
10.25328 12.27563 8.06106 0.044515 0.021101 -0.049880
9.57771 14.07842 9.42818 -0.188363 -0.242114 0.208114
9.07546 9.87192 10.79530 -0.626407 0.119010 -1.207209
8.39990 11.67470 6.69394 0.048288 -0.068385 -0.104064
5.36870 8.67006 10.79530 -1.017140 -0.299327 0.186414
4.19088 6.26635 8.06106 -0.154491 -0.175799 -0.082629
7.89764 7.46821 8.06106 -0.117661 -0.095602 0.006271
7.22208 9.27099 9.42818 0.008243 0.175416 0.283468
6.71982 5.06449 10.79530 -0.230147 -0.453165 -1.044560
6.04426 6.86728 6.69394 -0.039310 -0.009818 0.001667
3.01306 3.86264 10.79530 -0.487122 1.468988 1.394062
1.83524 1.45892 8.06106 -0.283454 -0.264198 0.082602
5.54200 2.66078 8.06106 0.144014 0.129890 0.017132
4.86644 4.46357 9.42818 0.320271 -0.309300 -0.357074
3.68862 2.05985 6.69394 0.042344 -0.058365 -0.086395
3.84427 18.28492 8.06106 0.170017 0.026828 0.020260
6.21756 0.85800 9.42818 -0.355294 0.704461 0.476599
10.59988 0.25707 8.06106 -0.079966 -0.027224 -0.149151
6.37321 17.08306 10.79530 -0.632424 0.646945 -0.877419
5.69765 18.88584 6.69394 0.022483 -0.041415 -0.069368
2.66645 15.88120 10.79530 0.704974 0.682362 0.045774
1.99089 17.68399 6.69394 -0.023312 0.012144 -0.184132
1.48863 13.47749 8.06106 0.058236 -0.111962 0.052977
0.81307 15.28027 9.42818 -0.226972 0.320856 0.375208
5.19539 14.67935 8.06106 0.001463 -0.025145 -0.021703
4.51983 16.48213 9.42818 -0.047617 -0.117952 -0.124179
4.01758 12.27563 10.79530 -0.150123 -0.500012 -0.579869
3.34201 14.07842 6.69394 0.020714 0.004353 -0.158091
0.31082 11.07378 10.79530 -0.479111 0.949487 0.605515
-0.36475 12.87656 6.69394 -0.025151 0.067462 -0.116897
-0.86700 8.67006 8.06106 -0.240417 -0.168734 0.042899
-1.54256 10.47285 9.42818 0.014615 0.131582 0.234877
2.83976 9.87192 8.06106 0.185924 0.166212 0.022416
2.16420 11.67470 9.42818 0.399222 -0.815292 -0.436899
1.66194 7.46821 10.79530 0.344364 -2.773901 -2.522852
0.98638 9.27099 6.69394 0.032772 -0.034879 -0.028075
10.42658 6.26635 10.79530 -0.261752 -0.189024 -1.187057
9.75102 8.06914 6.69394 -0.035791 0.075498 -0.112365
9.24876 3.86264 8.06106 0.017595 0.096966 0.048326
8.57320 5.66542 9.42818 -0.182363 0.649654 0.279783
0.48412 5.06449 8.06106 -0.032902 -0.025077 0.043359
-0.19144 6.86728 9.42818 -0.187524 0.132815 0.314787
11.77770 2.66078 10.79530 -0.464627 -0.286892 -0.541690
11.10214 4.46357 6.69394 0.035414 -0.093660 -0.123083
8.07094 1.45892 10.79530 1.329553 -0.245595 -1.177678
7.39538 3.26171 6.69394 -0.076739 0.077215 -0.192111
9.92432 2.05985 9.42818 -0.098891 -0.319084 0.133599
-0.01814 0.85800 6.69394 -0.022075 0.033281 -0.090341
8.22659 17.68399 9.42818 0.015185 0.579012 0.045223
7.04877 15.28027 6.69394 -0.062679 0.022483 -0.088286
5.87095 12.87656 9.42818 -0.673635 0.971405 0.037696
4.69314 10.47285 6.69394 -0.048486 0.015072 -0.136574
3.51532 8.06914 9.42818 0.189999 0.011521 -0.205572
2.33750 5.66542 6.69394 -0.004822 0.058358 -0.052311
1.15968 3.26171 9.42818 0.192255 -0.018335 0.043760
6.67890 16.54474 12.38439 -0.211276 0.256246 0.018355
7.82774 19.03463 13.68662 0.467289 -0.546118 -0.187901
8.69094 2.05153 12.24890 -0.361088 0.456974 0.349103
10.28175 4.78349 11.60647 0.635479 -0.306480 0.453298
11.33514 2.51523 12.45621 0.380769 -0.369373 0.054454
8.10960 7.01621 13.67143 -0.089647 -0.027130 0.441386
9.22305 9.45238 12.41019 0.010247 0.388803 -0.339068
10.63096 7.20967 12.19465 -0.305948 -0.596681 0.191010
7.72709 11.93751 11.72686 -0.363739 0.402460 -0.143487
8.47720 14.15739 12.24616 -0.081716 0.017401 0.366423
10.21669 11.96610 13.25948 -0.585353 0.159338 0.596957
9.43670 17.08757 11.91987 0.076653 0.602410 0.114318
3.18817 13.34769 11.85052 -0.011098 0.002775 0.433174
3.76551 15.83198 12.12837 0.220859 -0.175360 0.178605
5.66270 13.66010 13.20117 -0.179270 -0.068651 0.034205
2.05831 18.17149 11.61156 0.484589 -0.250235 0.426007
6.25999 1.31073 13.24735 -0.044541 -0.631951 -0.124882
4.96999 18.33874 12.06474 0.109476 -0.018500 0.113459
4.15414 3.89989 12.27683 0.058552 0.545912 0.127258
5.93622 6.19006 11.76875 -0.100570 0.118664 -0.060711
6.90648 3.97187 12.09884 -0.084896 -0.074922 -0.000238
4.01179 8.97093 12.01823 0.511527 0.043621 0.203856
4.88219 11.29021 11.85101 0.152758 -0.006214 0.216476
6.34930 8.62611 12.25100 -0.284475 0.548489 0.471958
0.05628 5.26120 13.43156 0.095026 0.208540 0.158695
1.54811 7.59405 12.45066 -0.112986 0.631753 0.173896
-0.39306 10.24649 12.18805 -0.009927 0.145176 -0.140198
0.14613 12.78864 11.29850 -0.227589 0.005094 0.077721
1.86721 10.83342 12.26790 0.182438 -0.144957 0.189630
-1.30629 14.96693 12.49355 -0.394083 -0.226493 -0.290024
-0.47962 17.57959 12.82461 0.121068 -0.180039 0.558754
1.36488 15.08018 12.58786 -0.003728 -0.569464 0.309374
0.47531 0.59296 11.60686 -0.059347 -0.462150 0.086830
2.03672 2.98240 12.26610 -0.111540 0.629165 -0.607051
3.57228 0.72372 12.27413 0.112046 0.070181 0.135279
2.17046 5.65159 11.11499 0.159588 -0.678760 0.791097
4.71371 8.71963 14.65539 -0.077499 -0.235297 -0.573951
9.77953 3.50671 12.77382 0.009206 -0.477680 0.330798
9.50195 7.95977 13.47266 0.342358 0.262052 0.108631
8.62046 12.57904 13.20961 0.715810 -0.281259 -0.081091
8.08106 17.36336 13.27320 -0.052331 0.902962 0.579840
4.09417 14.34959 13.14665 -0.056466 0.149640 -0.093505
4.95917 16.84533 13.18940 0.117885 0.115802 0.158815
3.43105 18.91768 12.68972 -0.002405 0.284029 0.277078
7.29286 2.66589 13.35848 0.366932 0.491229 -0.002972
5.48695 4.76623 13.14700 0.009275 0.122311 -0.112400
6.47526 7.11641 13.23048 0.153411 -0.362230 0.262204
5.22120 9.67057 13.27222 -0.147666 0.378809 -0.228335
6.14638 12.02069 12.91931 -0.009223 -0.237060 0.197339
1.55670 5.76512 12.84141 0.216024 0.262525 0.172014
2.42133 9.19944 12.74883 0.256898 -0.214568 -0.750458
0.62447 11.06852 13.66679 0.476303 0.181980 -0.045693
1.44304 13.26971 12.43749 -0.012446 0.369827 0.215392
0.01136 15.97452 13.17829 0.211189 -0.117516 -0.159332
0.98850 18.41745 13.33742 -0.024748 0.286559 0.038723
1.91184 1.27725 12.62542 0.088287 -0.047036 0.261541
2.95614 3.77320 13.71082 -0.057727 0.021227 -0.546316
12.05675 1.00348 13.31001 -0.455056 0.058382 0.135298
10.90545 5.75779 13.42941 -0.024517 -0.271087 0.326188
10.66555 10.29053 13.25832 -0.403808 0.077825 0.559629
9.46454 15.49662 12.87005 0.296320 0.049560 0.286195
6.60372 9.21617 22.52908 0.003988 -0.000100 0.006888
2.88000 9.46889 16.22043 -0.573072 0.314042 1.044672
4.34324 9.44043 15.83939 0.339837 0.850841 0.540959
5.23039 9.02321 16.99336 2.965198 2.409720 -2.033169
5.68507 9.81668 22.55343 0.022207 -0.014675 -0.004725
6.38177 8.19469 22.86403 0.005845 0.023105 -0.010985
6.99852 9.18847 21.50502 -0.009214 0.000660 0.018538
2.41081 8.48584 16.26547 -0.005362 -0.418361 0.177955
2.26346 10.02135 15.50507 0.123782 0.316650 0.377597
2.75005 9.96805 17.22108 0.325659 -0.385080 -0.523268
4.55851 10.50699 15.61885 0.313359 0.115397 0.138904
2.25082 8.99211 14.23396 -0.503062 0.337161 0.366237
7.35043 9.66472 23.19704 -0.016150 -0.010633 -0.017945
5.44456 9.94099 17.60087 -0.018247 -0.644387 -0.125071
4.86096 8.29271 17.60415 -1.173443 -2.260660 1.642485
6.22957 8.67706 16.51516 -1.250614 0.448258 0.960915
-----------------------------------------------------------------------------------
total drift: -0.148943 0.052221 0.174800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -780.8586007471 eV
energy without entropy= -780.8796771267 energy(sigma->0) = -780.86562621
d Force = 0.2492631E+00[-0.285E-01, 0.527E+00] d Energy = 0.2574079E+00-0.814E-02
d Force = 0.5286089E+03[ 0.534E+03, 0.524E+03] d Ewald = 0.5286510E+03-0.421E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.2455696E+00 (-0.3664803E+02)
number of electron 577.9999811 magnetization
augmentation part 8.5751930 magnetization
free energy = -0.780613021920E+03 energy without entropy= -0.780648952518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.9994502E+00 (-0.1130289E+01)
number of electron 577.9999812 magnetization
augmentation part 8.6366475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
0.6747
free energy = -0.781612472113E+03 energy without entropy= -0.781626442531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.5920392E-01 (-0.3728929E-01)
number of electron 577.9999811 magnetization
augmentation part 8.6053043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7733
0.7733 0.7733
free energy = -0.781553268197E+03 energy without entropy= -0.781612707088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.1704991E-01 (-0.3475671E-01)
number of electron 577.9999812 magnetization
augmentation part 8.5981531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
1.5100 1.0442 0.3060
free energy = -0.781536218288E+03 energy without entropy= -0.781543565125E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.3460653E-01 (-0.2662682E-01)
number of electron 577.9999811 magnetization
augmentation part 8.5607919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
1.5871 0.9168 0.7315 0.2875
free energy = -0.781501611754E+03 energy without entropy= -0.781542055349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.2284290E-02 (-0.5022409E-02)
number of electron 577.9999811 magnetization
augmentation part 8.5474746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9784
1.9037 0.9394 0.9394 0.8207 0.2888
free energy = -0.781499327465E+03 energy without entropy= -0.781533592505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.9196117E-03 (-0.2280082E-02)
number of electron 577.9999811 magnetization
augmentation part 8.5604279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
2.0998 0.9305 0.9305 0.2896 0.7937 0.7937
free energy = -0.781498407853E+03 energy without entropy= -0.781530155317E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.2284491E-03 (-0.6882905E-03)
number of electron 577.9999811 magnetization
augmentation part 8.5628327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.1714 0.9956 0.9956 0.8636 0.8636 0.2896 0.4676
free energy = -0.781498636302E+03 energy without entropy= -0.781530868020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.1764705E-03 (-0.9960202E-04)
number of electron 577.9999811 magnetization
augmentation part 8.5647676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.3018 1.1631 1.1631 0.9329 0.9329 0.7566 0.2896 0.4349
free energy = -0.781498459832E+03 energy without entropy= -0.781530821355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.4479464E-04 (-0.4766944E-04)
number of electron 577.9999811 magnetization
augmentation part 8.5637379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
2.3829 1.2477 1.2477 0.9225 0.9225 0.7790 0.7790 0.2896 0.4419
free energy = -0.781498504626E+03 energy without entropy= -0.781530744740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.7568025E-04 (-0.2917816E-04)
number of electron 577.9999811 magnetization
augmentation part 8.5635713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
2.4419 1.4800 1.1460 0.8659 0.8659 0.8139 0.8139 0.6957 0.2896 0.4357
free energy = -0.781498580307E+03 energy without entropy= -0.781531245876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.1016729E-04 (-0.8613116E-05)
number of electron 577.9999811 magnetization
augmentation part 8.5632780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
2.5704 1.7096 0.9191 0.9191 1.1011 0.8589 0.8589 0.8141 0.2896 0.4502
0.5051
free energy = -0.781498590474E+03 energy without entropy= -0.781531050903E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) :-0.2524316E-04 (-0.8052483E-05)
number of electron 577.9999811 magnetization
augmentation part 8.5639882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
2.6060 1.7657 0.9489 0.9489 1.0915 1.0915 0.7604 0.7083 0.7083 0.2896
0.4431 0.3939
free energy = -0.781498615717E+03 energy without entropy= -0.781531107853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.2360155E-04 (-0.2820594E-05)
number of electron 577.9999811 magnetization
augmentation part 8.5637757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
2.6428 1.8585 0.9441 0.9441 0.7941 0.7941 1.0613 0.9220 0.9220 0.2896
0.6368 0.4426 0.4004
free energy = -0.781498639319E+03 energy without entropy= -0.781531120441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1752737E-04 (-0.6624529E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5639819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0014
2.6485 1.9351 0.9804 0.9804 1.1137 1.1137 0.9141 0.8429 0.8429 0.7478
0.7478 0.2896 0.4473 0.4158
free energy = -0.781498656846E+03 energy without entropy= -0.781531092287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 16) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.3180766E-04 (-0.8955505E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5642409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.6988 2.1598 1.4071 1.2455 0.9637 0.9637 0.9258 0.9258 0.7961 0.7961
0.2896 0.6886 0.5974 0.4423 0.4256
free energy = -0.781498688654E+03 energy without entropy= -0.781531114278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 17) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.2610679E-04 (-0.4529617E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5641918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0424
2.7544 2.3624 1.6126 1.3071 0.9736 0.9736 0.9330 0.9330 0.8414 0.8414
0.7116 0.7116 0.2896 0.5645 0.4459 0.4233
free energy = -0.781498714760E+03 energy without entropy= -0.781531145163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 18) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1786798E-04 (-0.1290156E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5641509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.9019 2.4287 1.6847 1.2730 1.0532 1.0532 0.9798 0.9798 0.9084 0.9084
0.7174 0.7174 0.2896 0.6442 0.5548 0.4438 0.4245
free energy = -0.781498732628E+03 energy without entropy= -0.781531165648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 19) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1583490E-04 (-0.1755179E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5640695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0701
3.0942 2.4927 1.5226 1.3902 1.0752 1.0752 1.0015 1.0015 0.9286 0.9286
0.8296 0.8296 0.2896 0.7072 0.7072 0.5216 0.4445 0.4223
free energy = -0.781498748463E+03 energy without entropy= -0.781531183939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 20) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1344457E-04 (-0.1247121E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5640758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
3.5113 2.4852 1.7622 1.3458 1.3458 1.0597 1.0597 1.0026 1.0026 0.9716
0.9716 0.7651 0.7651 0.2896 0.7854 0.6761 0.5175 0.4441 0.4227
free energy = -0.781498761908E+03 energy without entropy= -0.781531201919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 21) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.1348350E-04 (-0.1160524E-06)
number of electron 577.9999811 magnetization
augmentation part 8.5640594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
3.9951 2.5657 1.8151 1.8151 1.0660 1.0660 0.9719 0.9719 0.9408 0.9408
1.1030 0.2896 0.7784 0.7784 0.9091 0.7791 0.6831 0.5187 0.4442 0.4227
free energy = -0.781498775391E+03 energy without entropy= -0.781531216079E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 22) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.6281105E-05 (-0.5103383E-07)
number of electron 577.9999811 magnetization
augmentation part 8.5640594 magnetization
free energy = -0.781498781672E+03 energy without entropy= -0.781531221237E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6829 2 -92.7036 3 -91.1139 4 -91.0196 5 -91.2878
6 -93.1300 7 -91.2113 8 -92.7242 9 -91.1181 10 -91.0501
11 -91.3690 12 -92.7412 13 -91.1969 14 -92.9830 15 -90.9735
16 -91.0219 17 -91.3483 18 -92.3780 19 -91.2259 20 -92.8861
21 -91.0603 22 -90.9279 23 -91.0447 24 -91.1884 25 -91.1229
26 -91.5567 27 -90.9949 28 -92.8335 29 -91.2336 30 -93.1179
31 -91.1383 32 -91.0968 33 -91.6034 34 -90.9225 35 -91.2946
36 -92.4951 37 -91.1817 38 -92.6290 39 -91.1994 40 -91.0207
41 -91.2659 42 -90.9086 43 -91.1325 44 -92.6260 45 -91.2582
46 -92.4898 47 -91.2078 48 -91.0748 49 -91.2393 50 -91.0350
51 -91.2249 52 -93.0912 53 -91.2028 54 -92.7432 55 -91.1568
56 -91.3270 57 -91.2300 58 -91.2940 59 -91.2399 60 -91.3173
61 -91.1956 62 -91.2810 63 -91.2322 64 -91.3563 65 -79.6069
66 -77.8415 67 -79.4061 68 -79.0135 69 -79.6169 70 -77.4772
71 -79.6149 72 -79.1675 73 -79.1356 74 -79.4109 75 -77.7009
76 -79.0648 77 -79.7018 78 -79.2843 79 -77.6783 80 -79.3415
81 -77.7086 82 -78.4736 83 -78.5747 84 -78.9605 85 -79.0366
86 -78.6729 87 -78.7967 88 -79.0863 89 -77.4812 90 -79.5898
91 -78.7367 92 -78.7512 93 -78.3472 94 -80.2463 95 -78.1434
96 -78.6233 97 -79.6300 98 -78.6814 99 -79.3914 100 -78.6134
101 -78.1458 102 -83.3586 103 -82.6411 104 -83.1526 105 -83.0196
106 -83.2574 107 -83.0445 108 -82.9358 109 -82.8288 110 -82.7749
111 -82.7565 112 -82.8951 113 -82.4863 114 -82.9148 115 -82.5781
116 -82.9924 117 -83.3391 118 -83.5075 119 -82.8250 120 -83.1051
121 -82.9655 122 -83.0838 123 -82.7470 124 -82.6473 125 -83.1979
126 -55.5045 127 -56.2136 128 -57.8151 129 -56.1413 130 -39.0359
131 -39.0212 132 -39.0529 133 -39.7261 134 -39.8429 135 -39.7024
136 -39.6909 137 -38.0727 138 -39.0155 139 -39.3347 140 -39.5855
141 -39.5993
E-fermi : -2.0777 XC(G=0): -3.2116 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.8251 2.00000
3 -23.7862 2.00000
4 -23.7505 2.00000
5 -23.7029 2.00000
6 -23.6538 2.00000
7 -23.6258 2.00000
8 -23.5769 2.00000
9 -23.5130 2.00000
10 -23.4041 2.00000
11 -23.3001 2.00000
12 -23.2221 2.00000
13 -23.0702 2.00000
14 -23.0317 2.00000
15 -22.9171 2.00000
16 -22.8812 2.00000
17 -22.5868 2.00000
18 -22.5692 2.00000
19 -22.5347 2.00000
20 -22.5042 2.00000
21 -22.3361 2.00000
22 -22.3079 2.00000
23 -22.2431 2.00000
24 -22.0830 2.00000
25 -21.9887 2.00000
26 -21.8699 2.00000
27 -21.7640 2.00000
28 -21.6787 2.00000
29 -21.6196 2.00000
30 -21.5294 2.00000
31 -21.5001 2.00000
32 -21.1958 2.00000
33 -21.0443 2.00000
34 -21.0324 2.00000
35 -20.9913 2.00000
36 -20.8913 2.00000
37 -20.8636 2.00000
38 -17.0934 2.00000
39 -15.0332 2.00000
40 -14.4209 2.00000
41 -13.2590 2.00000
42 -13.0575 2.00000
43 -13.0212 2.00000
44 -12.6931 2.00000
45 -12.6668 2.00000
46 -12.5820 2.00000
47 -12.5451 2.00000
48 -12.4956 2.00000
49 -12.4447 2.00000
50 -12.4024 2.00000
51 -12.3818 2.00000
52 -12.2155 2.00000
53 -12.1725 2.00000
54 -12.1334 2.00000
55 -11.9552 2.00000
56 -11.9288 2.00000
57 -11.8700 2.00000
58 -11.8012 2.00000
59 -11.7194 2.00000
60 -11.7002 2.00000
61 -11.6052 2.00000
62 -11.5495 2.00000
63 -11.4961 2.00000
64 -11.4304 2.00000
65 -11.3250 2.00000
66 -11.2922 2.00000
67 -11.2120 2.00000
68 -11.1547 2.00000
69 -11.0864 2.00000
70 -11.0390 2.00000
71 -11.0363 2.00000
72 -11.0000 2.00000
73 -10.9582 2.00000
74 -10.8657 2.00000
75 -10.7365 2.00000
76 -10.6907 2.00000
77 -10.5884 2.00000
78 -10.5344 2.00000
79 -10.4385 2.00000
80 -10.3629 2.00000
81 -10.3286 2.00000
82 -10.2678 2.00000
83 -10.2371 2.00000
84 -10.1825 2.00000
85 -10.1351 2.00000
86 -10.0565 2.00000
87 -10.0379 2.00000
88 -10.0047 2.00000
89 -9.9841 2.00000
90 -9.9029 2.00000
91 -9.8909 2.00000
92 -9.8649 2.00000
93 -9.7978 2.00000
94 -9.7658 2.00000
95 -9.7105 2.00000
96 -9.6978 2.00000
97 -9.6753 2.00000
98 -9.6155 2.00000
99 -9.5712 2.00000
100 -9.5630 2.00000
101 -9.5077 2.00000
102 -9.4840 2.00000
103 -9.4382 2.00000
104 -9.4117 2.00000
105 -9.3563 2.00000
106 -9.3332 2.00000
107 -9.2934 2.00000
108 -9.2412 2.00000
109 -9.1937 2.00000
110 -9.1647 2.00000
111 -9.1489 2.00000
112 -9.0823 2.00000
113 -9.0665 2.00000
114 -9.0099 2.00000
115 -8.9988 2.00000
116 -8.9367 2.00000
117 -8.8581 2.00000
118 -8.8087 2.00000
119 -8.7896 2.00000
120 -8.7693 2.00000
121 -8.7072 2.00000
122 -8.6740 2.00000
123 -8.6354 2.00000
124 -8.6266 2.00000
125 -8.5637 2.00000
126 -8.5466 2.00000
127 -8.5091 2.00000
128 -8.4645 2.00000
129 -8.4267 2.00000
130 -8.4100 2.00000
131 -8.3670 2.00000
132 -8.3221 2.00000
133 -8.2891 2.00000
134 -8.2472 2.00000
135 -8.1914 2.00000
136 -8.1759 2.00000
137 -8.1273 2.00000
138 -8.0905 2.00000
139 -8.0250 2.00000
140 -8.0090 2.00000
141 -7.9806 2.00000
142 -7.9661 2.00000
143 -7.9542 2.00000
144 -7.9037 2.00000
145 -7.8766 2.00000
146 -7.8313 2.00000
147 -7.7957 2.00000
148 -7.7303 2.00000
149 -7.6768 2.00000
150 -7.6404 2.00000
151 -7.5875 2.00000
152 -7.5714 2.00000
153 -7.5578 2.00000
154 -7.4572 2.00000
155 -7.4412 2.00000
156 -7.4090 2.00000
157 -7.3988 2.00000
158 -7.3519 2.00000
159 -7.3495 2.00000
160 -7.3249 2.00000
161 -7.2581 2.00000
162 -7.2400 2.00000
163 -7.1577 2.00000
164 -7.1471 2.00000
165 -7.1292 2.00000
166 -7.1037 2.00000
167 -7.0864 2.00000
168 -7.0439 2.00000
169 -7.0206 2.00000
170 -6.9960 2.00000
171 -6.9789 2.00000
172 -6.9133 2.00000
173 -6.8866 2.00000
174 -6.8418 2.00000
175 -6.8283 2.00000
176 -6.8239 2.00000
177 -6.8147 2.00000
178 -6.7936 2.00000
179 -6.7442 2.00000
180 -6.7138 2.00000
181 -6.6650 2.00000
182 -6.6236 2.00000
183 -6.6035 2.00000
184 -6.5659 2.00000
185 -6.5468 2.00000
186 -6.5239 2.00000
187 -6.4904 2.00000
188 -6.4417 2.00000
189 -6.3928 2.00000
190 -6.3766 2.00000
191 -6.3140 2.00000
192 -6.2910 2.00000
193 -6.2771 2.00000
194 -6.1854 2.00000
195 -6.1310 2.00000
196 -6.1308 2.00000
197 -6.0954 2.00000
198 -6.0652 2.00000
199 -6.0447 2.00000
200 -6.0255 2.00000
201 -5.9935 2.00000
202 -5.9456 2.00000
203 -5.9197 2.00000
204 -5.8958 2.00000
205 -5.8809 2.00000
206 -5.8637 2.00000
207 -5.8413 2.00000
208 -5.8019 2.00000
209 -5.7835 2.00000
210 -5.7759 2.00000
211 -5.7343 2.00000
212 -5.7190 2.00000
213 -5.6491 2.00000
214 -5.6239 2.00000
215 -5.5992 2.00000
216 -5.5342 2.00000
217 -5.5171 2.00000
218 -5.4576 2.00000
219 -5.4520 2.00000
220 -5.3960 2.00000
221 -5.3510 2.00000
222 -5.2895 2.00000
223 -5.2161 2.00000
224 -5.1701 2.00000
225 -5.0994 2.00000
226 -4.9546 2.00000
227 -4.8684 2.00000
228 -4.8374 2.00000
229 -4.7410 2.00000
230 -4.7384 2.00000
231 -4.7008 2.00000
232 -4.6770 2.00000
233 -4.5649 2.00000
234 -4.5215 2.00000
235 -4.4812 2.00000
236 -4.4596 2.00000
237 -4.4333 2.00000
238 -4.3851 2.00000
239 -4.3798 2.00000
240 -4.3669 2.00000
241 -4.3602 2.00000
242 -4.3153 2.00000
243 -4.2545 2.00000
244 -4.2308 2.00000
245 -4.1727 2.00000
246 -4.1598 2.00000
247 -4.1190 2.00000
248 -4.0944 2.00000
249 -4.0654 2.00000
250 -3.9918 2.00000
251 -3.9423 2.00000
252 -3.9156 2.00000
253 -3.8091 2.00000
254 -3.7485 2.00000
255 -3.7174 2.00000
256 -3.7013 2.00000
257 -3.6702 2.00000
258 -3.5966 2.00000
259 -3.5285 2.00000
260 -3.4421 2.00000
261 -3.3674 2.00000
262 -3.2653 2.00000
263 -3.2098 2.00000
264 -3.1705 2.00000
265 -3.0636 2.00000
266 -2.9995 2.00000
267 -2.9880 2.00000
268 -2.8648 2.00000
269 -2.8529 2.00000
270 -2.7928 2.00001
271 -2.7636 2.00001
272 -2.7148 2.00006
273 -2.6741 2.00021
274 -2.6516 2.00038
275 -2.6224 2.00081
276 -2.6144 2.00098
277 -2.5487 2.00431
278 -2.5145 2.00844
279 -2.4664 2.01910
280 -2.4502 2.02430
281 -2.4254 2.03379
282 -2.3924 2.04858
283 -2.3704 2.05849
284 -2.3515 2.06568
285 -2.3365 2.06957
286 -2.3042 2.06796
287 -2.1182 1.33563
288 -2.1113 1.28052
289 -2.0737 0.96671
290 -2.0322 0.62562
291 -2.0079 0.44761
292 -1.9346 0.06968
293 -1.9032 -0.01267
294 -1.8879 -0.03791
295 -1.7495 -0.04237
296 -1.6127 -0.00489
297 -1.5643 -0.00171
298 -1.5094 -0.00044
299 -1.4503 -0.00009
300 -1.3275 -0.00000
301 -1.2947 -0.00000
302 -1.2754 -0.00000
303 -1.2134 -0.00000
304 -1.1381 -0.00000
305 -1.1012 -0.00000
306 -1.0436 -0.00000
307 -0.9546 -0.00000
308 -0.9416 -0.00000
309 -0.8858 -0.00000
310 -0.8187 -0.00000
311 -0.7637 -0.00000
312 -0.6787 -0.00000
313 -0.6210 -0.00000
314 -0.5544 -0.00000
315 -0.5235 -0.00000
316 -0.4312 -0.00000
317 -0.3917 -0.00000
318 -0.3680 -0.00000
319 -0.3052 -0.00000
320 -0.2560 -0.00000
321 -0.2072 -0.00000
322 -0.1671 -0.00000
323 -0.1287 -0.00000
324 -0.1205 -0.00000
325 0.0169 -0.00000
326 0.0643 -0.00000
327 0.0945 -0.00000
328 0.1647 -0.00000
329 0.1922 -0.00000
330 0.2135 -0.00000
331 0.2241 -0.00000
332 0.3252 -0.00000
333 0.3621 -0.00000
334 0.4155 -0.00000
335 0.4277 -0.00000
336 0.4687 -0.00000
337 0.4972 -0.00000
338 0.5642 -0.00000
339 0.5882 -0.00000
340 0.6048 -0.00000
341 0.6908 -0.00000
342 0.7028 -0.00000
343 0.7266 -0.00000
344 0.7409 -0.00000
345 0.7769 -0.00000
346 0.8303 -0.00000
347 0.8589 -0.00000
348 0.8848 -0.00000
349 0.9446 -0.00000
350 0.9602 -0.00000
351 1.0031 -0.00000
352 1.0183 -0.00000
353 1.0615 -0.00000
354 1.0910 -0.00000
355 1.1052 -0.00000
356 1.1654 -0.00000
357 1.2012 -0.00000
358 1.2261 -0.00000
359 1.3283 -0.00000
360 1.3603 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.8225 2.00000
3 -23.7864 2.00000
4 -23.7567 2.00000
5 -23.7036 2.00000
6 -23.6528 2.00000
7 -23.6303 2.00000
8 -23.5729 2.00000
9 -23.5130 2.00000
10 -23.4030 2.00000
11 -23.2991 2.00000
12 -23.2131 2.00000
13 -23.0667 2.00000
14 -23.0443 2.00000
15 -22.9158 2.00000
16 -22.8798 2.00000
17 -22.5966 2.00000
18 -22.5613 2.00000
19 -22.5345 2.00000
20 -22.5046 2.00000
21 -22.3348 2.00000
22 -22.3080 2.00000
23 -22.2419 2.00000
24 -22.0840 2.00000
25 -21.9898 2.00000
26 -21.8708 2.00000
27 -21.7640 2.00000
28 -21.6787 2.00000
29 -21.6193 2.00000
30 -21.5291 2.00000
31 -21.4989 2.00000
32 -21.1958 2.00000
33 -21.0438 2.00000
34 -21.0323 2.00000
35 -20.9917 2.00000
36 -20.8912 2.00000
37 -20.8637 2.00000
38 -17.0934 2.00000
39 -15.0333 2.00000
40 -14.4209 2.00000
41 -13.1831 2.00000
42 -13.0454 2.00000
43 -12.9467 2.00000
44 -12.8871 2.00000
45 -12.8386 2.00000
46 -12.6659 2.00000
47 -12.6214 2.00000
48 -12.5125 2.00000
49 -12.3887 2.00000
50 -12.2763 2.00000
51 -12.2152 2.00000
52 -12.1515 2.00000
53 -12.1036 2.00000
54 -12.0641 2.00000
55 -11.9733 2.00000
56 -11.9248 2.00000
57 -11.8508 2.00000
58 -11.7722 2.00000
59 -11.7231 2.00000
60 -11.6928 2.00000
61 -11.6307 2.00000
62 -11.5802 2.00000
63 -11.4807 2.00000
64 -11.4472 2.00000
65 -11.3532 2.00000
66 -11.3016 2.00000
67 -11.2608 2.00000
68 -11.2279 2.00000
69 -11.1791 2.00000
70 -11.1210 2.00000
71 -11.0912 2.00000
72 -10.9646 2.00000
73 -10.8231 2.00000
74 -10.7611 2.00000
75 -10.7122 2.00000
76 -10.6422 2.00000
77 -10.6005 2.00000
78 -10.5264 2.00000
79 -10.4360 2.00000
80 -10.3578 2.00000
81 -10.2911 2.00000
82 -10.2827 2.00000
83 -10.2255 2.00000
84 -10.1848 2.00000
85 -10.1223 2.00000
86 -10.0935 2.00000
87 -10.0555 2.00000
88 -10.0363 2.00000
89 -9.9925 2.00000
90 -9.9399 2.00000
91 -9.9115 2.00000
92 -9.8698 2.00000
93 -9.8451 2.00000
94 -9.7985 2.00000
95 -9.7767 2.00000
96 -9.7124 2.00000
97 -9.6839 2.00000
98 -9.6411 2.00000
99 -9.6061 2.00000
100 -9.5632 2.00000
101 -9.5357 2.00000
102 -9.4992 2.00000
103 -9.4423 2.00000
104 -9.4188 2.00000
105 -9.3363 2.00000
106 -9.2978 2.00000
107 -9.2728 2.00000
108 -9.2542 2.00000
109 -9.2171 2.00000
110 -9.1765 2.00000
111 -9.1458 2.00000
112 -9.1179 2.00000
113 -9.0692 2.00000
114 -9.0322 2.00000
115 -8.9833 2.00000
116 -8.9418 2.00000
117 -8.8596 2.00000
118 -8.8135 2.00000
119 -8.8062 2.00000
120 -8.7591 2.00000
121 -8.7144 2.00000
122 -8.6666 2.00000
123 -8.6301 2.00000
124 -8.6211 2.00000
125 -8.5956 2.00000
126 -8.5601 2.00000
127 -8.4807 2.00000
128 -8.4514 2.00000
129 -8.4071 2.00000
130 -8.3660 2.00000
131 -8.3176 2.00000
132 -8.2593 2.00000
133 -8.2321 2.00000
134 -8.1576 2.00000
135 -8.1412 2.00000
136 -8.1233 2.00000
137 -8.0882 2.00000
138 -8.0606 2.00000
139 -8.0325 2.00000
140 -8.0071 2.00000
141 -7.9565 2.00000
142 -7.8908 2.00000
143 -7.8604 2.00000
144 -7.8430 2.00000
145 -7.8137 2.00000
146 -7.8025 2.00000
147 -7.7660 2.00000
148 -7.6987 2.00000
149 -7.6552 2.00000
150 -7.6311 2.00000
151 -7.6021 2.00000
152 -7.5489 2.00000
153 -7.5203 2.00000
154 -7.5028 2.00000
155 -7.4639 2.00000
156 -7.4263 2.00000
157 -7.3983 2.00000
158 -7.3681 2.00000
159 -7.3508 2.00000
160 -7.3109 2.00000
161 -7.2638 2.00000
162 -7.2396 2.00000
163 -7.2071 2.00000
164 -7.1947 2.00000
165 -7.1543 2.00000
166 -7.1317 2.00000
167 -7.1162 2.00000
168 -7.0705 2.00000
169 -7.0449 2.00000
170 -7.0170 2.00000
171 -6.9647 2.00000
172 -6.9330 2.00000
173 -6.8963 2.00000
174 -6.8471 2.00000
175 -6.8418 2.00000
176 -6.8291 2.00000
177 -6.8241 2.00000
178 -6.8146 2.00000
179 -6.7700 2.00000
180 -6.7123 2.00000
181 -6.6974 2.00000
182 -6.6560 2.00000
183 -6.6361 2.00000
184 -6.6005 2.00000
185 -6.5774 2.00000
186 -6.5429 2.00000
187 -6.5153 2.00000
188 -6.4982 2.00000
189 -6.4572 2.00000
190 -6.3987 2.00000
191 -6.3538 2.00000
192 -6.3268 2.00000
193 -6.2896 2.00000
194 -6.2357 2.00000
195 -6.1854 2.00000
196 -6.1585 2.00000
197 -6.1265 2.00000
198 -6.1088 2.00000
199 -6.0367 2.00000
200 -6.0307 2.00000
201 -6.0139 2.00000
202 -5.9923 2.00000
203 -5.9564 2.00000
204 -5.8994 2.00000
205 -5.8840 2.00000
206 -5.8404 2.00000
207 -5.8216 2.00000
208 -5.8001 2.00000
209 -5.7696 2.00000
210 -5.7389 2.00000
211 -5.6776 2.00000
212 -5.6378 2.00000
213 -5.6028 2.00000
214 -5.5766 2.00000
215 -5.5300 2.00000
216 -5.5030 2.00000
217 -5.4570 2.00000
218 -5.4374 2.00000
219 -5.4120 2.00000
220 -5.3153 2.00000
221 -5.2717 2.00000
222 -5.2326 2.00000
223 -5.1420 2.00000
224 -5.0930 2.00000
225 -5.0490 2.00000
226 -5.0122 2.00000
227 -4.9803 2.00000
228 -4.9247 2.00000
229 -4.8717 2.00000
230 -4.8500 2.00000
231 -4.8093 2.00000
232 -4.7540 2.00000
233 -4.6959 2.00000
234 -4.6610 2.00000
235 -4.6319 2.00000
236 -4.6002 2.00000
237 -4.5484 2.00000
238 -4.4915 2.00000
239 -4.4467 2.00000
240 -4.3967 2.00000
241 -4.3336 2.00000
242 -4.2674 2.00000
243 -4.2297 2.00000
244 -4.1851 2.00000
245 -4.0952 2.00000
246 -4.0653 2.00000
247 -3.9691 2.00000
248 -3.9551 2.00000
249 -3.9156 2.00000
250 -3.8890 2.00000
251 -3.8324 2.00000
252 -3.8083 2.00000
253 -3.7587 2.00000
254 -3.7308 2.00000
255 -3.6561 2.00000
256 -3.6461 2.00000
257 -3.5435 2.00000
258 -3.4887 2.00000
259 -3.4490 2.00000
260 -3.3937 2.00000
261 -3.3609 2.00000
262 -3.3373 2.00000
263 -3.2414 2.00000
264 -3.1876 2.00000
265 -3.1686 2.00000
266 -3.0523 2.00000
267 -2.9492 2.00000
268 -2.8999 2.00000
269 -2.8832 2.00000
270 -2.8326 2.00000
271 -2.7980 2.00000
272 -2.7614 2.00001
273 -2.6970 2.00011
274 -2.6388 2.00053
275 -2.6159 2.00094
276 -2.6051 2.00123
277 -2.5420 2.00495
278 -2.5194 2.00770
279 -2.4850 2.01419
280 -2.4532 2.02326
281 -2.3962 2.04680
282 -2.3736 2.05711
283 -2.3178 2.07073
284 -2.2612 2.02861
285 -2.2512 2.01084
286 -2.2273 1.95116
287 -2.1850 1.77922
288 -2.1378 1.48399
289 -2.1113 1.28039
290 -2.0551 0.81034
291 -2.0011 0.40148
292 -1.9181 0.02102
293 -1.9024 -0.01421
294 -1.8362 -0.07082
295 -1.7861 -0.05899
296 -1.6464 -0.00934
297 -1.5986 -0.00365
298 -1.5872 -0.00286
299 -1.5202 -0.00058
300 -1.4220 -0.00004
301 -1.3757 -0.00001
302 -1.2983 -0.00000
303 -1.2593 -0.00000
304 -1.2255 -0.00000
305 -1.1758 -0.00000
306 -1.0613 -0.00000
307 -1.0364 -0.00000
308 -0.8750 -0.00000
309 -0.8286 -0.00000
310 -0.7372 -0.00000
311 -0.6905 -0.00000
312 -0.6063 -0.00000
313 -0.5695 -0.00000
314 -0.5308 -0.00000
315 -0.5175 -0.00000
316 -0.4161 -0.00000
317 -0.3619 -0.00000
318 -0.2951 -0.00000
319 -0.2540 -0.00000
320 -0.2188 -0.00000
321 -0.1915 -0.00000
322 -0.1005 -0.00000
323 -0.0602 -0.00000
324 -0.0053 -0.00000
325 0.0426 -0.00000
326 0.0716 -0.00000
327 0.1168 -0.00000
328 0.1339 -0.00000
329 0.1611 -0.00000
330 0.2040 -0.00000
331 0.2440 -0.00000
332 0.2926 -0.00000
333 0.3016 -0.00000
334 0.3659 -0.00000
335 0.4135 -0.00000
336 0.4775 -0.00000
337 0.4870 -0.00000
338 0.5365 -0.00000
339 0.6112 -0.00000
340 0.6326 -0.00000
341 0.6820 -0.00000
342 0.6895 -0.00000
343 0.7301 -0.00000
344 0.7536 -0.00000
345 0.7968 -0.00000
346 0.8271 -0.00000
347 0.8922 -0.00000
348 0.9252 -0.00000
349 0.9919 -0.00000
350 1.0161 -0.00000
351 1.0440 -0.00000
352 1.0658 -0.00000
353 1.0927 -0.00000
354 1.1231 -0.00000
355 1.1518 -0.00000
356 1.1764 -0.00000
357 1.2151 -0.00000
358 1.2427 -0.00000
359 1.2621 -0.00000
360 1.2882 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1993 2.00000
2 -23.8197 2.00000
3 -23.7969 2.00000
4 -23.7480 2.00000
5 -23.6945 2.00000
6 -23.6626 2.00000
7 -23.6245 2.00000
8 -23.5687 2.00000
9 -23.5212 2.00000
10 -23.3991 2.00000
11 -23.3045 2.00000
12 -23.2247 2.00000
13 -23.0589 2.00000
14 -23.0369 2.00000
15 -22.9157 2.00000
16 -22.8854 2.00000
17 -22.5829 2.00000
18 -22.5713 2.00000
19 -22.5367 2.00000
20 -22.5039 2.00000
21 -22.3351 2.00000
22 -22.3084 2.00000
23 -22.2431 2.00000
24 -22.0830 2.00000
25 -21.9888 2.00000
26 -21.8699 2.00000
27 -21.7640 2.00000
28 -21.6787 2.00000
29 -21.6196 2.00000
30 -21.5293 2.00000
31 -21.5001 2.00000
32 -21.1958 2.00000
33 -21.0443 2.00000
34 -21.0323 2.00000
35 -20.9912 2.00000
36 -20.8913 2.00000
37 -20.8636 2.00000
38 -17.0934 2.00000
39 -15.0332 2.00000
40 -14.4209 2.00000
41 -13.2454 2.00000
42 -13.1290 2.00000
43 -12.9317 2.00000
44 -12.7558 2.00000
45 -12.6380 2.00000
46 -12.5954 2.00000
47 -12.5504 2.00000
48 -12.4781 2.00000
49 -12.4211 2.00000
50 -12.4140 2.00000
51 -12.3521 2.00000
52 -12.3013 2.00000
53 -12.1564 2.00000
54 -12.1319 2.00000
55 -11.9264 2.00000
56 -11.8989 2.00000
57 -11.8407 2.00000
58 -11.7945 2.00000
59 -11.7215 2.00000
60 -11.6972 2.00000
61 -11.6399 2.00000
62 -11.5604 2.00000
63 -11.5284 2.00000
64 -11.4248 2.00000
65 -11.3568 2.00000
66 -11.3023 2.00000
67 -11.2132 2.00000
68 -11.1856 2.00000
69 -11.1279 2.00000
70 -11.0779 2.00000
71 -11.0036 2.00000
72 -10.9646 2.00000
73 -10.8830 2.00000
74 -10.7892 2.00000
75 -10.7222 2.00000
76 -10.6689 2.00000
77 -10.5781 2.00000
78 -10.5182 2.00000
79 -10.4608 2.00000
80 -10.3747 2.00000
81 -10.3494 2.00000
82 -10.2991 2.00000
83 -10.2474 2.00000
84 -10.1878 2.00000
85 -10.1364 2.00000
86 -10.0860 2.00000
87 -10.0502 2.00000
88 -10.0187 2.00000
89 -9.9969 2.00000
90 -9.9180 2.00000
91 -9.8947 2.00000
92 -9.8754 2.00000
93 -9.8034 2.00000
94 -9.7681 2.00000
95 -9.7308 2.00000
96 -9.6989 2.00000
97 -9.6683 2.00000
98 -9.6295 2.00000
99 -9.5803 2.00000
100 -9.5143 2.00000
101 -9.4891 2.00000
102 -9.4455 2.00000
103 -9.4236 2.00000
104 -9.3819 2.00000
105 -9.3661 2.00000
106 -9.3360 2.00000
107 -9.2727 2.00000
108 -9.2596 2.00000
109 -9.2013 2.00000
110 -9.1620 2.00000
111 -9.1265 2.00000
112 -9.0820 2.00000
113 -9.0597 2.00000
114 -9.0280 2.00000
115 -9.0082 2.00000
116 -8.9131 2.00000
117 -8.8749 2.00000
118 -8.8016 2.00000
119 -8.7795 2.00000
120 -8.7563 2.00000
121 -8.6937 2.00000
122 -8.6703 2.00000
123 -8.6559 2.00000
124 -8.6271 2.00000
125 -8.5765 2.00000
126 -8.5485 2.00000
127 -8.5107 2.00000
128 -8.4775 2.00000
129 -8.4460 2.00000
130 -8.4088 2.00000
131 -8.3669 2.00000
132 -8.3368 2.00000
133 -8.2854 2.00000
134 -8.2324 2.00000
135 -8.1946 2.00000
136 -8.1836 2.00000
137 -8.1510 2.00000
138 -8.1003 2.00000
139 -8.0463 2.00000
140 -8.0045 2.00000
141 -7.9843 2.00000
142 -7.9440 2.00000
143 -7.9021 2.00000
144 -7.8801 2.00000
145 -7.8749 2.00000
146 -7.8366 2.00000
147 -7.7939 2.00000
148 -7.7334 2.00000
149 -7.7018 2.00000
150 -7.6370 2.00000
151 -7.5883 2.00000
152 -7.5746 2.00000
153 -7.5598 2.00000
154 -7.4805 2.00000
155 -7.4426 2.00000
156 -7.4063 2.00000
157 -7.3829 2.00000
158 -7.3664 2.00000
159 -7.3399 2.00000
160 -7.2895 2.00000
161 -7.2494 2.00000
162 -7.2201 2.00000
163 -7.1783 2.00000
164 -7.1640 2.00000
165 -7.1240 2.00000
166 -7.0944 2.00000
167 -7.0856 2.00000
168 -7.0645 2.00000
169 -7.0353 2.00000
170 -6.9848 2.00000
171 -6.9345 2.00000
172 -6.9084 2.00000
173 -6.8761 2.00000
174 -6.8439 2.00000
175 -6.8415 2.00000
176 -6.8242 2.00000
177 -6.8147 2.00000
178 -6.7876 2.00000
179 -6.7495 2.00000
180 -6.7081 2.00000
181 -6.6755 2.00000
182 -6.6477 2.00000
183 -6.6127 2.00000
184 -6.5925 2.00000
185 -6.5796 2.00000
186 -6.5244 2.00000
187 -6.4935 2.00000
188 -6.4525 2.00000
189 -6.4191 2.00000
190 -6.3356 2.00000
191 -6.3011 2.00000
192 -6.2924 2.00000
193 -6.2647 2.00000
194 -6.1835 2.00000
195 -6.1476 2.00000
196 -6.1262 2.00000
197 -6.1064 2.00000
198 -6.0846 2.00000
199 -6.0468 2.00000
200 -6.0241 2.00000
201 -6.0107 2.00000
202 -5.9780 2.00000
203 -5.9388 2.00000
204 -5.9050 2.00000
205 -5.8788 2.00000
206 -5.8604 2.00000
207 -5.8193 2.00000
208 -5.8076 2.00000
209 -5.7814 2.00000
210 -5.7628 2.00000
211 -5.7351 2.00000
212 -5.7099 2.00000
213 -5.6524 2.00000
214 -5.6097 2.00000
215 -5.5897 2.00000
216 -5.5624 2.00000
217 -5.5262 2.00000
218 -5.4823 2.00000
219 -5.4395 2.00000
220 -5.4295 2.00000
221 -5.3403 2.00000
222 -5.2380 2.00000
223 -5.1604 2.00000
224 -5.0592 2.00000
225 -4.9963 2.00000
226 -4.8891 2.00000
227 -4.8358 2.00000
228 -4.7846 2.00000
229 -4.7380 2.00000
230 -4.7130 2.00000
231 -4.6746 2.00000
232 -4.6430 2.00000
233 -4.6118 2.00000
234 -4.5543 2.00000
235 -4.5161 2.00000
236 -4.5030 2.00000
237 -4.4882 2.00000
238 -4.4581 2.00000
239 -4.3937 2.00000
240 -4.3830 2.00000
241 -4.3376 2.00000
242 -4.3126 2.00000
243 -4.2891 2.00000
244 -4.2400 2.00000
245 -4.2317 2.00000
246 -4.1939 2.00000
247 -4.1539 2.00000
248 -4.1092 2.00000
249 -4.0895 2.00000
250 -4.0236 2.00000
251 -4.0022 2.00000
252 -3.9539 2.00000
253 -3.9123 2.00000
254 -3.7875 2.00000
255 -3.7007 2.00000
256 -3.6098 2.00000
257 -3.5434 2.00000
258 -3.5128 2.00000
259 -3.4694 2.00000
260 -3.4274 2.00000
261 -3.3704 2.00000
262 -3.2767 2.00000
263 -3.2425 2.00000
264 -3.1930 2.00000
265 -3.1345 2.00000
266 -2.9874 2.00000
267 -2.9273 2.00000
268 -2.8561 2.00000
269 -2.8177 2.00000
270 -2.7764 2.00001
271 -2.7394 2.00003
272 -2.7302 2.00004
273 -2.6823 2.00016
274 -2.6430 2.00048
275 -2.6064 2.00119
276 -2.5680 2.00287
277 -2.5380 2.00536
278 -2.5132 2.00865
279 -2.4868 2.01376
280 -2.4672 2.01885
281 -2.4456 2.02592
282 -2.4228 2.03491
283 -2.3766 2.05579
284 -2.3602 2.06261
285 -2.3317 2.07031
286 -2.3030 2.06754
287 -2.2933 2.06291
288 -2.2352 1.97375
289 -2.1449 1.53468
290 -2.0470 0.74397
291 -1.9674 0.20580
292 -1.8432 -0.07000
293 -1.8029 -0.06538
294 -1.7176 -0.02883
295 -1.6489 -0.00978
296 -1.6089 -0.00452
297 -1.5651 -0.00174
298 -1.5157 -0.00052
299 -1.4570 -0.00010
300 -1.3659 -0.00001
301 -1.2921 -0.00000
302 -1.2144 -0.00000
303 -1.1774 -0.00000
304 -1.1454 -0.00000
305 -1.0878 -0.00000
306 -1.0054 -0.00000
307 -0.9714 -0.00000
308 -0.9249 -0.00000
309 -0.8858 -0.00000
310 -0.8152 -0.00000
311 -0.7805 -0.00000
312 -0.7368 -0.00000
313 -0.7025 -0.00000
314 -0.5720 -0.00000
315 -0.5077 -0.00000
316 -0.4512 -0.00000
317 -0.4034 -0.00000
318 -0.3590 -0.00000
319 -0.3145 -0.00000
320 -0.2782 -0.00000
321 -0.2338 -0.00000
322 -0.1932 -0.00000
323 -0.1562 -0.00000
324 -0.0776 -0.00000
325 0.0523 -0.00000
326 0.0991 -0.00000
327 0.1280 -0.00000
328 0.1860 -0.00000
329 0.2173 -0.00000
330 0.2261 -0.00000
331 0.2622 -0.00000
332 0.2916 -0.00000
333 0.3352 -0.00000
334 0.3614 -0.00000
335 0.3966 -0.00000
336 0.4485 -0.00000
337 0.4786 -0.00000
338 0.5144 -0.00000
339 0.5489 -0.00000
340 0.6038 -0.00000
341 0.6207 -0.00000
342 0.6702 -0.00000
343 0.6985 -0.00000
344 0.7253 -0.00000
345 0.7586 -0.00000
346 0.8165 -0.00000
347 0.8727 -0.00000
348 0.9218 -0.00000
349 0.9771 -0.00000
350 0.9888 -0.00000
351 1.0236 -0.00000
352 1.0589 -0.00000
353 1.0915 -0.00000
354 1.1571 -0.00000
355 1.1743 -0.00000
356 1.1971 -0.00000
357 1.2133 -0.00000
358 1.2324 -0.00000
359 1.2621 -0.00000
360 1.3172 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.8181 2.00000
3 -23.7955 2.00000
4 -23.7489 2.00000
5 -23.7108 2.00000
6 -23.6573 2.00000
7 -23.6192 2.00000
8 -23.5649 2.00000
9 -23.5248 2.00000
10 -23.4019 2.00000
11 -23.3001 2.00000
12 -23.2133 2.00000
13 -23.0683 2.00000
14 -23.0385 2.00000
15 -22.9147 2.00000
16 -22.8842 2.00000
17 -22.5927 2.00000
18 -22.5627 2.00000
19 -22.5374 2.00000
20 -22.5041 2.00000
21 -22.3335 2.00000
22 -22.3084 2.00000
23 -22.2419 2.00000
24 -22.0840 2.00000
25 -21.9900 2.00000
26 -21.8708 2.00000
27 -21.7640 2.00000
28 -21.6787 2.00000
29 -21.6193 2.00000
30 -21.5290 2.00000
31 -21.4990 2.00000
32 -21.1958 2.00000
33 -21.0438 2.00000
34 -21.0323 2.00000
35 -20.9917 2.00000
36 -20.8911 2.00000
37 -20.8637 2.00000
38 -17.0934 2.00000
39 -15.0332 2.00000
40 -14.4209 2.00000
41 -13.1687 2.00000
42 -13.0784 2.00000
43 -12.9625 2.00000
44 -12.8568 2.00000
45 -12.7682 2.00000
46 -12.7282 2.00000
47 -12.6518 2.00000
48 -12.5140 2.00000
49 -12.3437 2.00000
50 -12.2890 2.00000
51 -12.2018 2.00000
52 -12.1783 2.00000
53 -12.1076 2.00000
54 -12.0246 2.00000
55 -11.9809 2.00000
56 -11.9219 2.00000
57 -11.8503 2.00000
58 -11.7711 2.00000
59 -11.7292 2.00000
60 -11.6594 2.00000
61 -11.6081 2.00000
62 -11.5894 2.00000
63 -11.5682 2.00000
64 -11.4785 2.00000
65 -11.4164 2.00000
66 -11.3466 2.00000
67 -11.2429 2.00000
68 -11.1767 2.00000
69 -11.1498 2.00000
70 -11.0871 2.00000
71 -10.9869 2.00000
72 -10.9144 2.00000
73 -10.8588 2.00000
74 -10.7917 2.00000
75 -10.7318 2.00000
76 -10.6652 2.00000
77 -10.6042 2.00000
78 -10.4888 2.00000
79 -10.4498 2.00000
80 -10.3468 2.00000
81 -10.3091 2.00000
82 -10.2926 2.00000
83 -10.2232 2.00000
84 -10.1964 2.00000
85 -10.1357 2.00000
86 -10.1001 2.00000
87 -10.0823 2.00000
88 -10.0320 2.00000
89 -10.0155 2.00000
90 -9.9679 2.00000
91 -9.9031 2.00000
92 -9.8599 2.00000
93 -9.8377 2.00000
94 -9.8048 2.00000
95 -9.7702 2.00000
96 -9.7039 2.00000
97 -9.6787 2.00000
98 -9.6226 2.00000
99 -9.5839 2.00000
100 -9.5702 2.00000
101 -9.5235 2.00000
102 -9.4886 2.00000
103 -9.4673 2.00000
104 -9.4074 2.00000
105 -9.3365 2.00000
106 -9.3140 2.00000
107 -9.2807 2.00000
108 -9.2413 2.00000
109 -9.1861 2.00000
110 -9.1745 2.00000
111 -9.1276 2.00000
112 -9.1142 2.00000
113 -9.0760 2.00000
114 -9.0558 2.00000
115 -8.9836 2.00000
116 -8.9471 2.00000
117 -8.8783 2.00000
118 -8.8149 2.00000
119 -8.8060 2.00000
120 -8.7441 2.00000
121 -8.6986 2.00000
122 -8.6698 2.00000
123 -8.6353 2.00000
124 -8.6118 2.00000
125 -8.5682 2.00000
126 -8.5383 2.00000
127 -8.5018 2.00000
128 -8.4693 2.00000
129 -8.4006 2.00000
130 -8.3673 2.00000
131 -8.3184 2.00000
132 -8.2819 2.00000
133 -8.2410 2.00000
134 -8.2034 2.00000
135 -8.1533 2.00000
136 -8.1171 2.00000
137 -8.0821 2.00000
138 -8.0517 2.00000
139 -8.0313 2.00000
140 -7.9624 2.00000
141 -7.9506 2.00000
142 -7.9051 2.00000
143 -7.8743 2.00000
144 -7.8522 2.00000
145 -7.8391 2.00000
146 -7.7721 2.00000
147 -7.7318 2.00000
148 -7.6983 2.00000
149 -7.6597 2.00000
150 -7.6077 2.00000
151 -7.5843 2.00000
152 -7.5699 2.00000
153 -7.5074 2.00000
154 -7.4950 2.00000
155 -7.4569 2.00000
156 -7.4431 2.00000
157 -7.4022 2.00000
158 -7.3763 2.00000
159 -7.3617 2.00000
160 -7.3147 2.00000
161 -7.2891 2.00000
162 -7.2378 2.00000
163 -7.2308 2.00000
164 -7.1760 2.00000
165 -7.1519 2.00000
166 -7.1398 2.00000
167 -7.0891 2.00000
168 -7.0673 2.00000
169 -7.0388 2.00000
170 -6.9929 2.00000
171 -6.9594 2.00000
172 -6.9252 2.00000
173 -6.8877 2.00000
174 -6.8514 2.00000
175 -6.8417 2.00000
176 -6.8243 2.00000
177 -6.8223 2.00000
178 -6.8146 2.00000
179 -6.7848 2.00000
180 -6.7557 2.00000
181 -6.7262 2.00000
182 -6.6537 2.00000
183 -6.6280 2.00000
184 -6.6138 2.00000
185 -6.5918 2.00000
186 -6.5620 2.00000
187 -6.5473 2.00000
188 -6.4875 2.00000
189 -6.4611 2.00000
190 -6.3918 2.00000
191 -6.3338 2.00000
192 -6.2930 2.00000
193 -6.2702 2.00000
194 -6.2395 2.00000
195 -6.2079 2.00000
196 -6.1480 2.00000
197 -6.1279 2.00000
198 -6.0994 2.00000
199 -6.0755 2.00000
200 -6.0321 2.00000
201 -6.0095 2.00000
202 -5.9655 2.00000
203 -5.9479 2.00000
204 -5.9162 2.00000
205 -5.8811 2.00000
206 -5.8428 2.00000
207 -5.8198 2.00000
208 -5.8026 2.00000
209 -5.7751 2.00000
210 -5.7587 2.00000
211 -5.7247 2.00000
212 -5.6445 2.00000
213 -5.6164 2.00000
214 -5.5618 2.00000
215 -5.5410 2.00000
216 -5.5244 2.00000
217 -5.4735 2.00000
218 -5.4354 2.00000
219 -5.3720 2.00000
220 -5.2948 2.00000
221 -5.2393 2.00000
222 -5.2049 2.00000
223 -5.1310 2.00000
224 -5.1011 2.00000
225 -5.0398 2.00000
226 -4.9858 2.00000
227 -4.9239 2.00000
228 -4.8763 2.00000
229 -4.8565 2.00000
230 -4.7990 2.00000
231 -4.7645 2.00000
232 -4.7308 2.00000
233 -4.7102 2.00000
234 -4.6700 2.00000
235 -4.6022 2.00000
236 -4.5573 2.00000
237 -4.5260 2.00000
238 -4.4674 2.00000
239 -4.4494 2.00000
240 -4.3757 2.00000
241 -4.3595 2.00000
242 -4.3208 2.00000
243 -4.2593 2.00000
244 -4.2042 2.00000
245 -4.1689 2.00000
246 -4.1221 2.00000
247 -4.0854 2.00000
248 -4.0459 2.00000
249 -3.9924 2.00000
250 -3.9731 2.00000
251 -3.8791 2.00000
252 -3.8445 2.00000
253 -3.7488 2.00000
254 -3.6871 2.00000
255 -3.6419 2.00000
256 -3.5704 2.00000
257 -3.5274 2.00000
258 -3.4847 2.00000
259 -3.3855 2.00000
260 -3.3413 2.00000
261 -3.3345 2.00000
262 -3.3019 2.00000
263 -3.2543 2.00000
264 -3.1747 2.00000
265 -3.1322 2.00000
266 -3.0626 2.00000
267 -2.9887 2.00000
268 -2.9441 2.00000
269 -2.8865 2.00000
270 -2.8302 2.00000
271 -2.7835 2.00001
272 -2.7050 2.00009
273 -2.6789 2.00018
274 -2.6588 2.00031
275 -2.6134 2.00100
276 -2.5734 2.00254
277 -2.5539 2.00387
278 -2.5210 2.00747
279 -2.4705 2.01792
280 -2.4467 2.02553
281 -2.4309 2.03154
282 -2.3788 2.05482
283 -2.3461 2.06732
284 -2.3180 2.07075
285 -2.2697 2.04101
286 -2.2100 1.89135
287 -2.1944 1.82494
288 -2.1603 1.63746
289 -2.0733 0.96261
290 -2.0360 0.65531
291 -2.0227 0.55402
292 -1.9920 0.34380
293 -1.9270 0.04565
294 -1.8623 -0.06273
295 -1.6808 -0.01682
296 -1.6340 -0.00742
297 -1.5863 -0.00280
298 -1.4905 -0.00027
299 -1.4302 -0.00005
300 -1.3912 -0.00001
301 -1.3054 -0.00000
302 -1.2850 -0.00000
303 -1.2633 -0.00000
304 -1.2014 -0.00000
305 -1.1455 -0.00000
306 -1.1195 -0.00000
307 -1.0470 -0.00000
308 -0.8950 -0.00000
309 -0.8524 -0.00000
310 -0.8028 -0.00000
311 -0.7123 -0.00000
312 -0.6729 -0.00000
313 -0.5964 -0.00000
314 -0.5159 -0.00000
315 -0.4576 -0.00000
316 -0.4185 -0.00000
317 -0.3668 -0.00000
318 -0.3219 -0.00000
319 -0.2592 -0.00000
320 -0.2140 -0.00000
321 -0.1452 -0.00000
322 -0.1210 -0.00000
323 -0.0657 -0.00000
324 -0.0392 -0.00000
325 0.0109 -0.00000
326 0.0865 -0.00000
327 0.1249 -0.00000
328 0.1723 -0.00000
329 0.2182 -0.00000
330 0.2355 -0.00000
331 0.2840 -0.00000
332 0.3256 -0.00000
333 0.3518 -0.00000
334 0.3846 -0.00000
335 0.4245 -0.00000
336 0.4728 -0.00000
337 0.5198 -0.00000
338 0.5308 -0.00000
339 0.5568 -0.00000
340 0.6033 -0.00000
341 0.6273 -0.00000
342 0.6452 -0.00000
343 0.6900 -0.00000
344 0.7178 -0.00000
345 0.7659 -0.00000
346 0.8131 -0.00000
347 0.8479 -0.00000
348 0.8884 -0.00000
349 0.9139 -0.00000
350 0.9554 -0.00000
351 0.9606 -0.00000
352 1.0233 -0.00000
353 1.0457 -0.00000
354 1.0898 -0.00000
355 1.1223 -0.00000
356 1.1568 -0.00000
357 1.1761 -0.00000
358 1.2017 -0.00000
359 1.2468 -0.00000
360 1.3169 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1984 2.00000
2 -23.8176 2.00000
3 -23.7958 2.00000
4 -23.7522 2.00000
5 -23.7039 2.00000
6 -23.6595 2.00000
7 -23.6227 2.00000
8 -23.5663 2.00000
9 -23.5213 2.00000
10 -23.4002 2.00000
11 -23.3024 2.00000
12 -23.2146 2.00000
13 -23.0605 2.00000
14 -23.0445 2.00000
15 -22.9144 2.00000
16 -22.8852 2.00000
17 -22.5903 2.00000
18 -22.5642 2.00000
19 -22.5384 2.00000
20 -22.5040 2.00000
21 -22.3332 2.00000
22 -22.3084 2.00000
23 -22.2422 2.00000
24 -22.0840 2.00000
25 -21.9900 2.00000
26 -21.8708 2.00000
27 -21.7640 2.00000
28 -21.6787 2.00000
29 -21.6193 2.00000
30 -21.5290 2.00000
31 -21.4990 2.00000
32 -21.1958 2.00000
33 -21.0438 2.00000
34 -21.0323 2.00000
35 -20.9917 2.00000
36 -20.8912 2.00000
37 -20.8637 2.00000
38 -17.0934 2.00000
39 -15.0333 2.00000
40 -14.4209 2.00000
41 -13.1827 2.00000
42 -13.0257 2.00000
43 -12.9731 2.00000
44 -12.9026 2.00000
45 -12.8187 2.00000
46 -12.6994 2.00000
47 -12.5664 2.00000
48 -12.4992 2.00000
49 -12.4293 2.00000
50 -12.2802 2.00000
51 -12.2123 2.00000
52 -12.1699 2.00000
53 -12.0863 2.00000
54 -12.0296 2.00000
55 -11.9488 2.00000
56 -11.9227 2.00000
57 -11.8605 2.00000
58 -11.8087 2.00000
59 -11.7323 2.00000
60 -11.6913 2.00000
61 -11.6126 2.00000
62 -11.5877 2.00000
63 -11.5094 2.00000
64 -11.4353 2.00000
65 -11.3861 2.00000
66 -11.3562 2.00000
67 -11.2749 2.00000
68 -11.2210 2.00000
69 -11.1735 2.00000
70 -11.1275 2.00000
71 -11.0092 2.00000
72 -10.8950 2.00000
73 -10.7879 2.00000
74 -10.7345 2.00000
75 -10.6943 2.00000
76 -10.6367 2.00000
77 -10.5900 2.00000
78 -10.5499 2.00000
79 -10.4553 2.00000
80 -10.4088 2.00000
81 -10.3315 2.00000
82 -10.3015 2.00000
83 -10.2389 2.00000
84 -10.1996 2.00000
85 -10.1561 2.00000
86 -10.1185 2.00000
87 -10.0654 2.00000
88 -10.0434 2.00000
89 -10.0183 2.00000
90 -9.9359 2.00000
91 -9.8886 2.00000
92 -9.8551 2.00000
93 -9.8348 2.00000
94 -9.7967 2.00000
95 -9.7385 2.00000
96 -9.7123 2.00000
97 -9.6747 2.00000
98 -9.6308 2.00000
99 -9.5964 2.00000
100 -9.5299 2.00000
101 -9.5055 2.00000
102 -9.4982 2.00000
103 -9.4460 2.00000
104 -9.4276 2.00000
105 -9.3426 2.00000
106 -9.3197 2.00000
107 -9.2730 2.00000
108 -9.2409 2.00000
109 -9.2162 2.00000
110 -9.1847 2.00000
111 -9.1570 2.00000
112 -9.1024 2.00000
113 -9.0674 2.00000
114 -9.0011 2.00000
115 -8.9618 2.00000
116 -8.9447 2.00000
117 -8.9070 2.00000
118 -8.8467 2.00000
119 -8.7972 2.00000
120 -8.7658 2.00000
121 -8.7199 2.00000
122 -8.6656 2.00000
123 -8.6276 2.00000
124 -8.6118 2.00000
125 -8.5803 2.00000
126 -8.5394 2.00000
127 -8.4874 2.00000
128 -8.4612 2.00000
129 -8.3992 2.00000
130 -8.3618 2.00000
131 -8.3069 2.00000
132 -8.2803 2.00000
133 -8.2340 2.00000
134 -8.2074 2.00000
135 -8.1641 2.00000
136 -8.1338 2.00000
137 -8.0947 2.00000
138 -8.0467 2.00000
139 -8.0156 2.00000
140 -7.9811 2.00000
141 -7.9289 2.00000
142 -7.8912 2.00000
143 -7.8747 2.00000
144 -7.8503 2.00000
145 -7.8347 2.00000
146 -7.7780 2.00000
147 -7.7484 2.00000
148 -7.6990 2.00000
149 -7.6623 2.00000
150 -7.6155 2.00000
151 -7.5823 2.00000
152 -7.5442 2.00000
153 -7.5258 2.00000
154 -7.5027 2.00000
155 -7.4663 2.00000
156 -7.4063 2.00000
157 -7.3838 2.00000
158 -7.3691 2.00000
159 -7.3525 2.00000
160 -7.3181 2.00000
161 -7.2962 2.00000
162 -7.2571 2.00000
163 -7.2294 2.00000
164 -7.1926 2.00000
165 -7.1540 2.00000
166 -7.1292 2.00000
167 -7.0920 2.00000
168 -7.0765 2.00000
169 -7.0230 2.00000
170 -7.0007 2.00000
171 -6.9823 2.00000
172 -6.9324 2.00000
173 -6.9062 2.00000
174 -6.8418 2.00000
175 -6.8320 2.00000
176 -6.8243 2.00000
177 -6.8170 2.00000
178 -6.8145 2.00000
179 -6.7930 2.00000
180 -6.7293 2.00000
181 -6.6836 2.00000
182 -6.6588 2.00000
183 -6.6294 2.00000
184 -6.6133 2.00000
185 -6.5931 2.00000
186 -6.5670 2.00000
187 -6.5577 2.00000
188 -6.5151 2.00000
189 -6.4491 2.00000
190 -6.4101 2.00000
191 -6.3412 2.00000
192 -6.3124 2.00000
193 -6.2686 2.00000
194 -6.2328 2.00000
195 -6.1907 2.00000
196 -6.1465 2.00000
197 -6.1303 2.00000
198 -6.1063 2.00000
199 -6.0407 2.00000
200 -6.0225 2.00000
201 -5.9983 2.00000
202 -5.9737 2.00000
203 -5.9554 2.00000
204 -5.9161 2.00000
205 -5.8779 2.00000
206 -5.8356 2.00000
207 -5.8306 2.00000
208 -5.8064 2.00000
209 -5.7882 2.00000
210 -5.7565 2.00000
211 -5.7162 2.00000
212 -5.6634 2.00000
213 -5.6146 2.00000
214 -5.5819 2.00000
215 -5.5524 2.00000
216 -5.5389 2.00000
217 -5.4648 2.00000
218 -5.4381 2.00000
219 -5.3510 2.00000
220 -5.2663 2.00000
221 -5.2398 2.00000
222 -5.1972 2.00000
223 -5.1296 2.00000
224 -5.0636 2.00000
225 -5.0440 2.00000
226 -4.9919 2.00000
227 -4.8911 2.00000
228 -4.8749 2.00000
229 -4.8593 2.00000
230 -4.8125 2.00000
231 -4.7750 2.00000
232 -4.7186 2.00000
233 -4.6932 2.00000
234 -4.6471 2.00000
235 -4.6211 2.00000
236 -4.5953 2.00000
237 -4.5182 2.00000
238 -4.5064 2.00000
239 -4.4528 2.00000
240 -4.4334 2.00000
241 -4.3826 2.00000
242 -4.3245 2.00000
243 -4.2991 2.00000
244 -4.2268 2.00000
245 -4.1476 2.00000
246 -4.1382 2.00000
247 -4.0729 2.00000
248 -4.0238 2.00000
249 -3.9588 2.00000
250 -3.9103 2.00000
251 -3.8801 2.00000
252 -3.7755 2.00000
253 -3.7460 2.00000
254 -3.7388 2.00000
255 -3.6300 2.00000
256 -3.5449 2.00000
257 -3.5099 2.00000
258 -3.4775 2.00000
259 -3.4136 2.00000
260 -3.3820 2.00000
261 -3.3472 2.00000
262 -3.3305 2.00000
263 -3.2305 2.00000
264 -3.1705 2.00000
265 -3.1040 2.00000
266 -3.0459 2.00000
267 -2.9919 2.00000
268 -2.9748 2.00000
269 -2.8772 2.00000
270 -2.8100 2.00000
271 -2.7834 2.00001
272 -2.7190 2.00006
273 -2.6917 2.00013
274 -2.6671 2.00025
275 -2.6171 2.00092
276 -2.5967 2.00150
277 -2.5665 2.00296
278 -2.5302 2.00626
279 -2.4860 2.01395
280 -2.4615 2.02057
281 -2.3884 2.05044
282 -2.3530 2.06519
283 -2.3220 2.07091
284 -2.2960 2.06441
285 -2.2731 2.04523
286 -2.2433 1.99383
287 -2.2202 1.92851
288 -2.1560 1.61001
289 -2.1192 1.34302
290 -2.0296 0.60615
291 -1.9514 0.13283
292 -1.9159 0.01542
293 -1.8872 -0.03895
294 -1.8346 -0.07089
295 -1.7609 -0.04764
296 -1.6758 -0.01550
297 -1.6015 -0.00388
298 -1.5689 -0.00190
299 -1.4685 -0.00014
300 -1.4414 -0.00007
301 -1.3204 -0.00000
302 -1.2828 -0.00000
303 -1.2242 -0.00000
304 -1.1932 -0.00000
305 -1.1004 -0.00000
306 -1.0640 -0.00000
307 -0.9989 -0.00000
308 -0.9342 -0.00000
309 -0.8466 -0.00000
310 -0.7927 -0.00000
311 -0.7019 -0.00000
312 -0.6363 -0.00000
313 -0.6067 -0.00000
314 -0.5478 -0.00000
315 -0.4643 -0.00000
316 -0.4019 -0.00000
317 -0.3797 -0.00000
318 -0.3160 -0.00000
319 -0.2523 -0.00000
320 -0.2008 -0.00000
321 -0.1671 -0.00000
322 -0.1374 -0.00000
323 -0.0752 -0.00000
324 0.0109 -0.00000
325 0.0451 -0.00000
326 0.1176 -0.00000
327 0.1295 -0.00000
328 0.1657 -0.00000
329 0.1765 -0.00000
330 0.2299 -0.00000
331 0.2507 -0.00000
332 0.2966 -0.00000
333 0.3418 -0.00000
334 0.3791 -0.00000
335 0.4012 -0.00000
336 0.4609 -0.00000
337 0.4953 -0.00000
338 0.5226 -0.00000
339 0.5568 -0.00000
340 0.6264 -0.00000
341 0.6440 -0.00000
342 0.6657 -0.00000
343 0.7267 -0.00000
344 0.7395 -0.00000
345 0.7948 -0.00000
346 0.8124 -0.00000
347 0.8360 -0.00000
348 0.8470 -0.00000
349 0.9360 -0.00000
350 0.9424 -0.00000
351 0.9723 -0.00000
352 1.0093 -0.00000
353 1.0342 -0.00000
354 1.0874 -0.00000
355 1.1027 -0.00000
356 1.1425 -0.00000
357 1.1955 -0.00000
358 1.2307 -0.00000
359 1.2682 -0.00000
360 1.3209 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.496 27.207 0.003 0.020 0.001 0.005 0.038 0.003
27.207 37.973 0.004 0.028 0.002 0.007 0.052 0.004
0.003 0.004 4.332 0.000 -0.002 8.081 0.001 -0.004
0.020 0.028 0.000 4.331 0.000 0.001 8.078 0.000
0.001 0.002 -0.002 0.000 4.328 -0.004 0.000 8.073
0.005 0.007 8.081 0.001 -0.004 15.084 0.001 -0.007
0.038 0.052 0.001 8.078 0.000 0.001 15.080 0.000
0.003 0.004 -0.004 0.000 8.073 -0.007 0.000 15.070
total augmentation occupancy for first ion, spin component: 1
7.438 -3.511 -1.055 2.129 0.059 0.404 -0.825 -0.025
-3.511 1.969 0.715 -1.613 -0.028 -0.243 0.558 0.014
-1.055 0.715 3.032 -0.428 -0.577 -0.861 0.136 0.295
2.129 -1.613 -0.428 4.199 -0.268 0.129 -1.243 0.118
0.059 -0.028 -0.577 -0.268 3.502 0.297 0.120 -0.907
0.404 -0.243 -0.861 0.129 0.297 0.269 -0.045 -0.117
-0.825 0.558 0.136 -1.243 0.120 -0.045 0.392 -0.044
-0.025 0.014 0.295 0.118 -0.907 -0.117 -0.044 0.263
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 179882.86356178645.73414************ -165.41671 -43.77143 80.88589
Hartree184296.24281183340.28950************ -170.06166 -26.26878 100.93738
E(xc) -2230.71393 -2226.56226 -2226.90050 -1.90631 0.02783 0.05690
Local ************************361239.65686 277.81081 73.33963 -190.20558
n-local 2006.16490 1882.17954 1927.62706 41.97093 -2.70688 -3.07164
augment -165.31761 -151.87217 -168.54984 -4.85332 0.75914 0.82236
Kinetic 7476.54837 7393.96102 7439.56367 34.79119 4.69945 19.60890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1462673 -29.4115091 -0.3353888 12.3349364 6.0789585 9.0342209
in kB -3.5001461 -6.0039061 -0.0684645 2.5179871 1.2409256 1.8441969
external PRESSURE = -3.1908389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.372E+01 -.528E+02 0.186E+03 0.367E+01 0.516E+02 -.192E+03 -.509E+00 0.745E+00 0.475E+01 -.259E-04 -.177E-04 0.199E-04
-.253E+02 0.211E+02 0.159E+03 0.248E+02 -.207E+02 -.167E+03 -.543E+00 -.763E+00 0.748E+01 0.126E-04 0.479E-05 -.410E-04
0.253E+01 -.507E+01 0.407E+03 -.249E+01 0.510E+01 -.408E+03 -.123E-03 -.874E-01 0.167E+01 -.319E-04 -.400E-06 -.539E-04
0.307E+01 -.378E+01 0.409E+03 -.309E+01 0.393E+01 -.410E+03 0.120E+00 0.122E-01 0.141E+01 0.249E-05 -.606E-05 -.391E-04
0.569E+00 0.582E+01 0.290E+03 0.247E+00 -.545E+01 -.290E+03 -.373E+00 -.856E+00 0.183E-02 0.143E-05 -.260E-04 -.916E-05
0.174E+02 -.200E+02 0.164E+03 -.185E+02 0.227E+02 -.172E+03 0.173E+01 -.449E+01 0.691E+01 0.294E-05 0.367E-04 -.891E-04
0.170E+01 -.310E+01 0.516E+03 -.183E+01 0.326E+01 -.519E+03 0.139E+00 -.183E+00 0.256E+01 -.250E-04 -.508E-05 -.491E-04
0.263E+02 -.595E+02 0.187E+03 -.261E+02 0.589E+02 -.194E+03 0.672E+00 -.555E-01 0.659E+01 -.110E-03 0.909E-04 -.274E-03
-.674E+01 -.250E+01 0.421E+03 0.681E+01 0.228E+01 -.423E+03 0.132E+00 0.300E+00 0.162E+01 0.575E-05 0.112E-03 -.214E-04
0.524E+01 -.248E+01 0.414E+03 -.524E+01 0.237E+01 -.415E+03 0.397E-01 0.129E+00 0.134E+01 -.267E-04 0.927E-04 -.411E-04
0.928E-01 -.101E+02 0.290E+03 -.149E+01 0.937E+01 -.290E+03 0.119E+01 0.519E+00 0.229E+00 -.282E-04 0.544E-04 -.956E-04
-.314E+01 -.748E+01 0.185E+03 0.356E+01 0.649E+01 -.190E+03 -.103E+01 0.110E+01 0.413E+01 0.163E-04 0.186E-04 -.718E-04
-.120E+01 -.230E+01 0.520E+03 0.142E+01 0.198E+01 -.523E+03 -.171E+00 0.259E+00 0.255E+01 -.113E-04 0.105E-03 -.474E-04
-.184E+02 0.188E+02 0.224E+03 0.190E+02 -.193E+02 -.232E+03 -.154E+01 0.504E-01 0.863E+01 -.548E-04 0.820E-05 -.641E-04
-.504E+01 0.581E+01 0.424E+03 0.495E+01 -.580E+01 -.425E+03 -.697E-01 -.192E+00 0.872E+00 -.142E-04 -.225E-04 0.134E-04
-.604E+01 0.335E+01 0.412E+03 0.629E+01 -.348E+01 -.413E+03 -.366E+00 0.398E-01 0.120E+01 -.931E-06 0.217E-04 -.178E-05
-.188E+02 0.428E+01 0.301E+03 0.182E+02 -.458E+01 -.300E+03 0.615E+00 0.487E+00 -.107E+00 -.704E-05 0.512E-04 -.292E-04
-.539E+02 0.244E+02 0.202E+03 0.521E+02 -.238E+02 -.206E+03 0.159E+01 -.102E+01 0.289E+01 -.180E-04 -.466E-04 0.715E-05
-.355E+01 0.343E+01 0.523E+03 0.354E+01 -.371E+01 -.525E+03 -.279E-01 0.275E+00 0.234E+01 0.163E-05 -.178E-05 -.442E-04
-.151E+02 0.397E+02 0.171E+03 0.162E+02 -.409E+02 -.181E+03 -.169E+01 0.270E+01 0.110E+02 -.782E-05 -.267E-04 0.464E-04
0.119E+00 0.377E+01 0.412E+03 -.109E+00 -.357E+01 -.413E+03 -.298E+00 -.459E+00 0.157E+01 -.166E-04 -.743E-04 -.221E-04
-.403E+01 0.723E+01 0.406E+03 0.406E+01 -.685E+01 -.407E+03 0.104E+00 -.249E+00 0.116E+01 0.118E-04 -.858E-04 -.132E-04
-.849E+01 0.203E+02 0.302E+03 0.870E+01 -.200E+02 -.300E+03 0.103E+00 -.575E+00 -.183E+01 -.351E-05 -.625E-04 0.345E-04
-.140E+01 0.392E+01 0.517E+03 0.143E+01 -.334E+01 -.519E+03 0.205E-01 -.640E+00 0.288E+01 -.844E-06 -.821E-04 -.345E-04
-.492E+01 -.575E+01 0.409E+03 0.505E+01 0.529E+01 -.410E+03 0.463E-01 0.477E+00 0.158E+01 0.263E-04 -.436E-04 -.461E-04
-.826E+01 -.113E+02 0.279E+03 0.744E+01 0.111E+02 -.280E+03 0.441E+00 0.909E+00 0.163E+01 -.820E-06 -.609E-04 -.156E-04
0.412E+01 0.864E+00 0.402E+03 -.404E+01 -.103E+01 -.403E+03 -.154E+00 0.134E+00 0.940E+00 -.107E-04 -.704E-04 -.467E-04
-.116E+02 -.231E+02 0.172E+03 0.127E+02 0.215E+02 -.178E+03 -.156E+01 0.225E+01 0.560E+01 -.327E-04 0.160E-04 -.114E-03
-.993E+00 -.176E+01 0.513E+03 0.118E+01 0.135E+01 -.515E+03 -.166E+00 0.380E+00 0.243E+01 0.703E-05 -.591E-04 -.292E-04
0.376E+02 -.230E+02 0.163E+03 -.358E+02 0.229E+02 -.172E+03 -.986E+00 0.877E+00 0.918E+01 -.236E-04 0.605E-04 -.892E-04
-.387E+00 -.328E+01 0.517E+03 0.564E+00 0.318E+01 -.520E+03 -.202E+00 0.114E+00 0.294E+01 0.227E-04 -.260E-04 -.358E-04
0.576E+00 -.101E+02 0.427E+03 -.493E+00 0.986E+01 -.429E+03 -.101E-01 0.128E+00 0.150E+01 0.235E-04 0.604E-04 -.436E-04
0.687E+01 -.241E+02 0.294E+03 -.707E+01 0.240E+02 -.295E+03 -.397E-01 0.484E+00 0.135E+01 0.102E-05 0.441E-04 -.515E-04
-.644E+01 -.101E+02 0.412E+03 0.639E+01 0.992E+01 -.412E+03 0.573E-01 0.124E+00 0.954E+00 0.298E-04 0.358E-04 -.410E-04
-.146E+02 -.830E+01 0.296E+03 0.133E+02 0.779E+01 -.295E+03 0.120E+01 0.380E+00 -.598E+00 0.196E-04 0.100E-04 -.713E-04
-.495E+01 -.230E+02 0.207E+03 0.615E+01 0.217E+02 -.212E+03 -.133E+01 0.902E+00 0.451E+01 -.565E-05 0.943E-04 -.266E-03
-.188E+01 -.667E+01 0.523E+03 0.200E+01 0.617E+01 -.526E+03 -.943E-01 0.501E+00 0.280E+01 0.289E-04 0.571E-04 -.404E-04
0.131E+02 0.428E+02 0.192E+03 -.148E+02 -.422E+02 -.200E+03 0.112E+01 0.349E+00 0.879E+01 0.333E-04 0.889E-04 -.678E-04
0.364E+01 -.344E+01 0.524E+03 -.365E+01 0.334E+01 -.527E+03 -.198E-01 0.175E+00 0.265E+01 -.157E-04 0.733E-04 -.568E-04
0.546E+01 0.331E+01 0.411E+03 -.559E+01 -.334E+01 -.412E+03 -.111E+00 -.134E+00 0.131E+01 -.100E-05 0.471E-04 -.847E-05
0.153E+02 0.860E+01 0.294E+03 -.136E+02 -.784E+01 -.294E+03 -.166E+01 -.647E+00 -.382E+00 -.354E-05 0.663E-04 -.364E-04
0.271E+01 0.273E+01 0.426E+03 -.274E+01 -.227E+01 -.427E+03 0.215E+00 -.280E+00 0.978E+00 0.709E-05 0.772E-04 -.470E-05
-.310E+01 0.393E+01 0.324E+03 0.256E+01 -.424E+01 -.323E+03 0.944E+00 -.496E+00 -.129E+01 0.232E-04 0.656E-04 -.397E-04
0.342E+02 -.374E+02 0.191E+03 -.348E+02 0.390E+02 -.195E+03 0.936E+00 -.440E+01 0.191E+01 0.205E-04 -.781E-04 -.861E-04
0.355E+01 0.168E+01 0.524E+03 -.349E+01 -.185E+01 -.526E+03 -.314E-01 0.130E+00 0.252E+01 -.260E-06 0.587E-04 -.573E-04
0.896E+01 -.284E+02 0.193E+03 -.947E+01 0.283E+02 -.198E+03 0.244E+00 -.300E+00 0.352E+01 0.221E-04 0.474E-04 0.116E-03
0.115E+00 0.181E+01 0.518E+03 -.199E+00 -.199E+01 -.521E+03 0.497E-01 0.254E+00 0.263E+01 -.643E-05 0.407E-04 -.523E-04
0.181E+01 0.681E+01 0.409E+03 -.182E+01 -.707E+01 -.411E+03 0.254E-01 0.360E+00 0.163E+01 -.109E-04 -.884E-04 -.139E-04
0.198E+01 0.129E+01 0.288E+03 -.121E+01 -.936E+00 -.287E+03 -.946E+00 0.256E+00 -.316E-01 -.165E-05 -.538E-04 0.149E-04
0.855E+01 0.667E+01 0.418E+03 -.852E+01 -.669E+01 -.419E+03 -.768E-01 -.155E-01 0.133E+01 0.630E-05 -.573E-04 0.486E-05
0.145E+02 -.358E+01 0.290E+03 -.145E+02 0.332E+01 -.289E+03 -.217E+00 0.439E+00 -.187E+00 0.111E-04 -.223E-04 0.287E-04
-.112E+02 -.162E+01 0.159E+03 0.104E+02 0.189E+01 -.166E+03 0.170E+00 -.455E+00 0.669E+01 0.454E-05 -.722E-04 0.369E-04
0.215E+01 0.378E+01 0.518E+03 -.218E+01 -.398E+01 -.521E+03 0.697E-01 0.111E+00 0.261E+01 -.163E-05 -.738E-04 -.377E-04
0.179E+02 0.319E+02 0.158E+03 -.168E+02 -.311E+02 -.163E+03 0.179E+00 -.948E+00 0.463E+01 -.207E-04 -.616E-04 -.337E-04
-.139E+01 0.432E+01 0.515E+03 0.144E+01 -.436E+01 -.518E+03 -.120E+00 0.117E+00 0.287E+01 0.107E-04 -.911E-04 -.325E-04
0.294E+01 0.148E+02 0.282E+03 -.331E+01 -.148E+02 -.281E+03 0.281E+00 -.277E+00 -.367E+00 -.208E-05 -.779E-04 -.294E-04
0.221E+01 0.200E+01 0.516E+03 -.232E+01 -.175E+01 -.518E+03 0.897E-01 -.218E+00 0.226E+01 -.107E-04 -.772E-04 -.344E-04
0.145E+02 -.536E+01 0.285E+03 -.129E+02 0.620E+01 -.284E+03 -.158E+01 -.295E+00 -.438E+00 -.107E-04 -.176E-04 -.665E-04
-.119E+01 -.517E+01 0.516E+03 0.102E+01 0.512E+01 -.518E+03 0.112E+00 0.757E-01 0.251E+01 -.243E-05 0.202E-04 -.311E-04
-.968E+01 -.243E+02 0.303E+03 0.903E+01 0.239E+02 -.302E+03 -.232E-01 0.131E+01 -.161E-02 0.165E-07 0.987E-04 -.741E-04
-.217E+01 -.798E+00 0.526E+03 0.232E+01 0.808E+00 -.529E+03 -.190E+00 0.246E-02 0.276E+01 0.946E-05 0.969E-04 -.429E-04
0.295E+01 0.730E+01 0.315E+03 -.200E+01 -.725E+01 -.314E+03 -.761E+00 -.578E-01 -.389E+00 0.953E-06 0.898E-05 0.173E-04
0.112E+01 0.486E+01 0.525E+03 -.109E+01 -.430E+01 -.528E+03 -.304E-01 -.498E+00 0.236E+01 -.549E-05 -.335E-04 -.383E-04
0.143E+02 0.140E+02 0.294E+03 -.121E+02 -.131E+02 -.294E+03 -.200E+01 -.899E+00 -.902E-01 0.699E-05 -.648E-04 0.108E-04
-.229E+02 0.342E+02 -.358E+03 0.279E+02 -.511E+02 0.369E+03 -.517E+01 0.171E+02 -.106E+02 -.497E-04 0.278E-04 -.146E-03
0.477E+02 -.197E+02 -.723E+03 -.660E+02 0.253E+02 0.736E+03 0.186E+02 -.572E+01 -.126E+02 -.420E-04 -.636E-04 -.152E-03
-.435E+02 0.429E+02 -.314E+03 0.548E+02 -.498E+02 0.325E+03 -.116E+02 0.739E+01 -.112E+02 -.120E-03 -.153E-04 -.125E-03
0.237E+02 0.530E+02 -.575E+02 -.228E+02 -.646E+02 0.542E+02 -.397E+00 0.114E+02 0.366E+01 0.467E-04 -.277E-04 -.637E-05
0.543E+00 0.162E+02 -.408E+03 0.414E+00 -.128E+02 0.421E+03 -.489E+00 -.395E+01 -.127E+02 0.546E-04 -.143E-04 -.160E-03
-.489E+02 0.934E+02 -.680E+03 0.524E+02 -.108E+03 0.692E+03 -.364E+01 0.147E+02 -.113E+02 0.209E-04 -.933E-04 0.234E-03
0.155E+02 0.539E+00 -.310E+03 -.261E+02 -.189E+01 0.322E+03 0.107E+02 0.171E+01 -.126E+02 0.527E-04 -.802E-05 -.461E-04
-.389E+02 -.443E+02 -.246E+03 0.495E+02 0.624E+02 0.249E+03 -.109E+02 -.186E+02 -.316E+01 0.445E-04 0.316E-05 -.279E-05
-.179E+02 0.589E+02 -.765E+02 0.178E+02 -.804E+02 0.704E+02 -.310E+00 0.216E+02 0.603E+01 -.975E-04 0.155E-03 0.473E-04
-.335E+01 -.817E+02 -.306E+03 0.286E-01 0.871E+02 0.309E+03 0.331E+01 -.530E+01 -.271E+01 -.150E-04 -.375E-05 -.369E-04
-.310E+02 -.707E+02 -.616E+03 0.482E+02 0.824E+02 0.617E+03 -.177E+02 -.118E+02 -.116E+01 0.197E-03 0.237E-03 0.268E-03
0.851E+01 0.523E+01 -.186E+03 -.835E+01 -.925E+01 0.186E+03 -.510E-01 0.461E+01 -.142E+00 0.277E-04 0.269E-04 -.158E-03
0.668E+01 -.423E+02 -.165E+03 -.994E+01 0.493E+02 0.165E+03 0.327E+01 -.700E+01 0.514E+00 0.790E-04 0.282E-04 -.173E-03
-.317E+02 -.498E+02 -.276E+03 0.346E+02 0.543E+02 0.279E+03 -.274E+01 -.464E+01 -.306E+01 0.623E-04 0.105E-03 -.101E-03
-.466E+02 -.875E+02 -.606E+03 0.612E+02 0.989E+02 0.613E+03 -.149E+02 -.117E+02 -.734E+01 0.165E-03 0.713E-04 0.154E-03
-.262E+02 0.543E+02 -.783E+02 0.304E+02 -.748E+02 0.763E+02 -.392E+01 0.203E+02 0.233E+01 -.140E-04 0.422E-04 -.927E-04
0.316E+02 0.517E+00 -.632E+03 -.481E+02 0.228E+01 0.640E+03 0.166E+02 -.301E+01 -.823E+01 -.385E-05 -.751E-04 -.769E-04
-.384E+02 -.640E+02 -.219E+03 0.521E+02 0.709E+02 0.210E+03 -.136E+02 -.690E+01 0.908E+01 -.336E-04 0.381E-05 -.146E-03
-.551E+02 0.406E+02 -.316E+03 0.607E+02 -.482E+02 0.311E+03 -.540E+01 0.799E+01 0.485E+01 0.411E-06 -.291E-04 -.982E-04
0.295E+02 0.287E+01 -.865E+02 -.443E+02 0.121E+02 0.836E+02 0.146E+02 -.150E+02 0.274E+01 0.344E-04 -.861E-04 -.181E-04
-.466E+02 0.642E+02 -.245E+03 0.544E+02 -.733E+02 0.248E+03 -.795E+01 0.896E+01 -.333E+01 -.491E-04 -.718E-04 -.377E-04
0.643E+02 0.499E+02 -.121E+03 -.676E+02 -.550E+02 0.116E+03 0.392E+01 0.507E+01 0.554E+01 -.237E-04 0.289E-04 -.138E-03
-.359E+02 -.142E+02 -.122E+03 0.376E+02 -.188E+01 0.125E+03 -.145E+01 0.161E+02 -.275E+01 0.128E-03 0.134E-03 0.176E-04
-.128E+03 -.123E+02 -.220E+03 0.149E+03 0.165E+02 0.218E+03 -.217E+02 -.347E+01 0.195E+01 0.728E-05 0.167E-04 -.732E-04
0.174E+01 0.620E+02 -.662E+03 -.583E+00 -.760E+02 0.673E+03 -.116E+01 0.144E+02 -.111E+02 0.492E-04 0.509E-04 0.901E-04
0.722E+02 0.109E+02 -.383E+03 -.819E+02 -.795E+01 0.404E+03 0.953E+01 -.249E+01 -.214E+02 -.148E-04 -.594E-04 -.659E-04
0.596E+02 0.834E+02 -.250E+03 -.591E+02 -.976E+02 0.249E+03 -.690E+00 0.144E+02 0.995E+00 -.803E-05 0.110E-03 -.475E-04
0.704E+02 -.539E+02 0.357E+02 -.812E+02 0.630E+02 -.409E+02 0.106E+02 -.908E+01 0.539E+01 -.578E-04 0.710E-04 -.899E-04
-.208E+02 -.267E+02 -.272E+03 0.297E+02 0.377E+02 0.262E+03 -.871E+01 -.110E+02 0.919E+01 0.182E-04 0.391E-04 -.842E-04
0.214E+02 0.117E+02 -.413E+03 -.224E+02 -.229E+02 0.424E+03 0.408E+00 0.109E+02 -.117E+02 -.214E-04 0.236E-04 -.130E-03
0.436E+02 -.251E+02 -.506E+03 -.638E+02 0.359E+02 0.499E+03 0.204E+02 -.108E+02 0.754E+01 -.613E-04 0.126E-03 -.206E-03
0.493E+01 -.507E+02 -.459E+03 0.917E+01 0.557E+02 0.458E+03 -.142E+02 -.546E+01 0.209E+01 0.246E-04 0.138E-03 -.158E-03
0.218E+02 -.127E+02 -.746E+02 -.281E+02 0.241E+02 0.707E+02 0.616E+01 -.115E+02 0.413E+01 0.207E-04 0.120E-05 -.131E-03
0.692E+02 0.344E+02 -.310E+03 -.803E+02 -.281E+02 0.307E+03 0.109E+02 -.588E+01 0.225E+01 0.461E-04 -.306E-04 -.130E-03
0.457E+01 -.566E+02 -.341E+03 -.129E+00 0.668E+02 0.350E+03 -.429E+01 -.103E+02 -.926E+01 0.317E-04 -.473E-04 -.117E-03
0.142E+00 0.332E+02 0.958E+02 0.247E+01 -.365E+02 -.107E+03 -.242E+01 0.268E+01 0.115E+02 -.368E-04 -.871E-04 -.278E-04
-.409E+02 0.138E+03 -.627E+03 0.413E+02 -.164E+03 0.618E+03 -.712E+00 0.262E+02 0.897E+01 0.616E-04 0.622E-03 0.108E-04
0.317E+02 -.673E+01 -.284E+03 -.306E+02 0.848E+01 0.286E+03 -.108E+01 -.199E+01 -.117E+01 0.246E-04 -.166E-04 -.794E-04
-.471E+02 -.123E+02 -.349E+03 0.443E+02 0.924E+01 0.349E+03 0.311E+01 0.336E+01 0.776E-01 -.288E-04 -.978E-04 0.615E-05
0.191E+02 -.182E+02 -.350E+03 -.148E+02 0.151E+02 0.346E+03 -.393E+01 0.307E+01 0.365E+01 0.200E-03 -.929E-04 0.158E-03
-.620E+01 0.239E+02 -.339E+03 0.791E+01 -.224E+02 0.340E+03 -.172E+01 -.116E+01 -.343E+00 -.105E-04 0.898E-04 -.685E-04
0.213E+02 -.317E+02 -.347E+03 -.149E+02 0.310E+02 0.344E+03 -.630E+01 0.642E+00 0.314E+01 0.137E-03 0.202E-04 0.557E-04
0.404E+01 -.790E+01 -.366E+03 -.590E+01 0.860E+01 0.367E+03 0.209E+01 -.516E+00 -.383E+00 -.161E-04 0.205E-04 -.659E-04
-.175E+01 0.185E+02 -.251E+03 0.327E+01 -.152E+02 0.251E+03 -.160E+01 -.305E+01 -.217E+00 0.119E-04 -.386E-05 -.820E-04
-.177E+02 -.210E+02 -.372E+03 0.161E+02 0.177E+02 0.370E+03 0.181E+01 0.351E+01 0.243E+01 -.313E-04 -.309E-04 -.985E-04
0.516E+01 0.112E+02 -.348E+03 -.540E+01 -.102E+02 0.349E+03 0.343E+00 -.899E+00 -.121E+01 0.612E-05 -.473E-04 -.101E-03
0.214E+02 0.537E+02 -.309E+03 -.147E+02 -.555E+02 0.307E+03 -.649E+01 0.172E+01 0.307E+01 0.185E-03 -.106E-03 -.318E-04
-.455E+02 -.768E+02 -.264E+03 0.452E+02 0.729E+02 0.267E+03 0.122E+00 0.405E+01 -.254E+01 0.101E-03 0.228E-03 -.259E-03
-.406E+02 0.823E+01 -.279E+03 0.380E+02 -.699E+01 0.281E+03 0.265E+01 -.115E+01 -.152E+01 0.183E-04 0.146E-03 0.114E-03
-.325E+02 0.284E+02 -.269E+03 0.278E+02 -.312E+02 0.269E+03 0.477E+01 0.313E+01 0.434E+00 -.758E-04 -.895E-04 -.525E-04
0.391E+02 0.122E+02 -.207E+03 -.385E+02 -.113E+02 0.213E+03 -.400E+00 -.121E+01 -.540E+01 -.176E-04 0.823E-04 -.569E-04
0.273E+02 -.371E+02 -.405E+03 -.273E+02 0.401E+02 0.403E+03 0.355E+00 -.276E+01 0.101E+01 -.255E-04 0.534E-04 0.937E-04
0.153E+02 0.541E+01 -.229E+03 -.174E+02 -.287E+01 0.228E+03 0.200E+01 -.235E+01 0.151E+01 -.935E-04 0.491E-04 -.187E-04
-.822E+01 -.761E+01 -.354E+03 0.904E+01 0.105E+02 0.347E+03 -.437E+00 -.311E+01 0.725E+01 0.272E-04 0.586E-04 -.702E-04
-.333E+02 -.109E+01 -.389E+03 0.329E+02 -.238E+01 0.388E+03 0.439E+00 0.371E+01 0.305E+00 -.440E-04 -.130E-04 -.141E-03
0.174E+02 0.264E+02 -.257E+03 -.182E+02 -.226E+02 0.259E+03 0.642E+00 -.373E+01 -.925E+00 0.457E-04 -.246E-04 -.138E-03
0.351E+01 0.157E+02 -.429E+03 -.477E+01 -.112E+02 0.427E+03 0.122E+01 -.445E+01 0.208E+01 0.181E-05 -.222E-04 -.189E-03
-.304E+02 -.175E+02 -.345E+03 0.308E+02 0.137E+02 0.345E+03 -.415E+00 0.390E+01 -.294E+00 -.754E-04 -.580E-04 -.160E-03
0.439E+02 0.189E+02 -.358E+03 -.395E+02 -.210E+02 0.359E+03 -.413E+01 0.158E+01 -.493E+00 0.507E-04 0.431E-04 -.620E-04
-.663E+01 0.352E+02 -.336E+03 0.693E+01 -.319E+02 0.335E+03 -.447E+00 -.318E+01 0.152E+01 -.508E-04 0.222E-03 0.875E-04
0.110E+02 -.142E+02 -.299E+03 -.139E+02 0.163E+02 0.300E+03 0.310E+01 -.201E+01 -.105E+01 0.576E-04 0.786E-04 -.181E-04
-.501E+01 -.192E+00 -.267E+03 0.502E+01 0.173E+00 0.267E+03 -.849E-02 0.191E-01 -.111E+00 0.802E-04 0.582E-04 -.110E-03
0.134E+03 -.181E+02 -.565E+03 -.134E+03 0.179E+02 0.565E+03 0.468E+00 0.247E+00 0.672E+00 -.158E-03 0.268E-03 0.400E-03
0.107E+02 -.673E+02 -.550E+03 -.116E+02 0.701E+02 0.555E+03 0.130E+01 -.179E+01 -.572E+01 -.337E-03 0.763E-03 0.117E-02
-.916E+02 0.267E+02 -.610E+03 0.922E+02 -.269E+02 0.610E+03 -.249E+00 0.126E+01 0.898E+00 0.784E-04 0.265E-03 0.515E-03
0.436E+02 -.299E+02 -.680E+02 -.481E+02 0.329E+02 0.682E+02 0.459E+01 -.300E+01 -.134E+00 -.363E-05 0.244E-04 -.345E-04
0.981E+01 0.506E+02 -.781E+02 -.109E+02 -.557E+02 0.798E+02 0.111E+01 0.512E+01 -.169E+01 0.280E-04 0.223E-04 -.212E-04
-.216E+02 0.131E+01 -.316E+02 0.236E+02 -.145E+01 0.265E+02 -.198E+01 0.141E+00 0.511E+01 0.315E-04 0.268E-04 0.109E-04
0.456E+02 0.575E+02 -.139E+03 -.481E+02 -.633E+02 0.139E+03 0.241E+01 0.521E+01 -.478E-01 -.464E-04 0.732E-04 0.690E-04
0.500E+02 -.374E+02 -.106E+03 -.531E+02 0.405E+02 0.103E+03 0.320E+01 -.278E+01 0.371E+01 -.261E-04 0.302E-04 0.913E-04
0.289E+02 -.315E+02 -.180E+03 -.295E+02 0.338E+02 0.185E+03 0.831E+00 -.242E+01 -.485E+01 -.354E-04 0.753E-04 0.105E-03
-.139E+02 -.790E+02 -.122E+03 0.151E+02 0.840E+02 0.121E+03 -.102E+01 -.512E+01 0.989E+00 -.271E-04 0.876E-04 0.118E-03
0.250E+02 0.103E+02 -.121E+03 -.257E+02 -.104E+02 0.123E+03 0.204E+00 0.582E+00 -.233E+01 -.508E-04 0.231E-04 0.141E-04
-.370E+02 -.222E+02 -.892E+02 0.407E+02 0.244E+02 0.926E+02 -.374E+01 -.224E+01 -.335E+01 0.196E-04 -.326E-05 -.566E-04
-.219E+02 -.475E+02 -.165E+03 0.228E+02 0.507E+02 0.168E+03 -.755E+00 -.402E+01 -.290E+01 0.147E-05 0.532E-04 0.112E-03
0.103E+02 0.506E+02 -.169E+03 -.126E+02 -.551E+02 0.173E+03 0.208E+01 0.398E+01 -.349E+01 0.204E-04 0.755E-04 0.987E-04
-.667E+02 0.225E+02 -.124E+03 0.718E+02 -.243E+02 0.122E+03 -.486E+01 0.182E+01 0.224E+01 0.572E-04 0.368E-04 0.121E-03
-----------------------------------------------------------------------------------------------
0.321E+02 -.347E+02 -.895E+02 0.000E+00 0.711E-14 -.130E-10 -.322E+02 0.347E+02 0.895E+02 0.375E-03 0.390E-02 -.316E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.561847 -0.495017 -0.814196
-2.39143 18.28492 10.79530 -1.082652 -0.416005 -0.271333
8.90215 15.88120 8.06106 0.048457 -0.057441 0.033652
0.13751 17.08306 8.06106 0.102666 0.164422 0.047891
-0.53805 18.88584 9.42818 0.444614 -0.482755 0.107703
-1.04031 14.67935 10.79530 0.649908 -1.707374 -0.854237
-1.71587 16.48213 6.69394 0.014211 -0.022301 -0.081748
7.72433 13.47749 10.79530 0.942821 -0.615621 -0.188586
6.54652 11.07378 8.06106 0.207989 0.082079 0.047710
10.25328 12.27563 8.06106 0.041525 0.018721 -0.046041
9.57771 14.07842 9.42818 -0.201147 -0.228534 0.215092
9.07546 9.87192 10.79530 -0.611446 0.110979 -1.249120
8.39990 11.67470 6.69394 0.045442 -0.059582 -0.111072
5.36870 8.67006 10.79530 -0.872938 -0.379025 0.429950
4.19088 6.26635 8.06106 -0.154898 -0.179770 -0.074247
7.89764 7.46821 8.06106 -0.117124 -0.095394 0.012929
7.22208 9.27099 9.42818 0.004855 0.190471 0.313238
6.71982 5.06449 10.79530 -0.217545 -0.454219 -1.006241
6.04426 6.86728 6.69394 -0.042617 -0.000770 -0.003647
3.01306 3.86264 10.79530 -0.567671 1.468008 1.456475
1.83524 1.45892 8.06106 -0.287227 -0.255025 0.084946
5.54200 2.66078 8.06106 0.144298 0.134802 0.016027
4.86644 4.46357 9.42818 0.316600 -0.311067 -0.333716
3.68862 2.05985 6.69394 0.044552 -0.062500 -0.086140
3.84427 18.28492 8.06106 0.175256 0.024173 0.017210
6.21756 0.85800 9.42818 -0.370575 0.709392 0.477111
10.59988 0.25707 8.06106 -0.083049 -0.030125 -0.140589
6.37321 17.08306 10.79530 -0.492348 0.656072 -0.781648
5.69765 18.88584 6.69394 0.022181 -0.036892 -0.074814
2.66645 15.88120 10.79530 0.797525 0.740766 -0.044487
1.99089 17.68399 6.69394 -0.023685 0.014939 -0.183671
1.48863 13.47749 8.06106 0.074155 -0.114456 0.046419
0.81307 15.28027 9.42818 -0.239991 0.343994 0.388370
5.19539 14.67935 8.06106 0.007130 -0.024505 -0.019875
4.51983 16.48213 9.42818 -0.076149 -0.134831 -0.110208
4.01758 12.27563 10.79530 -0.138499 -0.457212 -0.494961
3.34201 14.07842 6.69394 0.021979 0.002847 -0.162818
0.31082 11.07378 10.79530 -0.600883 0.883216 0.674854
-0.36475 12.87656 6.69394 -0.026046 0.073388 -0.111239
-0.86700 8.67006 8.06106 -0.243625 -0.162100 0.039772
-1.54256 10.47285 9.42818 0.021320 0.111320 0.274679
2.83976 9.87192 8.06106 0.183366 0.174740 0.028874
2.16420 11.67470 9.42818 0.401142 -0.812258 -0.400193
1.66194 7.46821 10.79530 0.314786 -2.786106 -2.299277
0.98638 9.27099 6.69394 0.030633 -0.036974 -0.027400
10.42658 6.26635 10.79530 -0.263686 -0.370509 -1.003769
9.75102 8.06914 6.69394 -0.033425 0.070982 -0.114359
9.24876 3.86264 8.06106 0.017634 0.102404 0.047541
8.57320 5.66542 9.42818 -0.174311 0.613381 0.308341
0.48412 5.06449 8.06106 -0.043779 -0.032771 0.047389
-0.19144 6.86728 9.42818 -0.202148 0.181398 0.335033
11.77770 2.66078 10.79530 -0.563922 -0.185199 -0.488189
11.10214 4.46357 6.69394 0.034853 -0.090298 -0.124558
8.07094 1.45892 10.79530 1.355915 -0.208289 -1.081970
7.39538 3.26171 6.69394 -0.074681 0.077595 -0.192723
9.92432 2.05985 9.42818 -0.096155 -0.338658 0.152433
-0.01814 0.85800 6.69394 -0.021254 0.035615 -0.087745
8.22659 17.68399 9.42818 0.022838 0.550770 0.058325
7.04877 15.28027 6.69394 -0.058524 0.018318 -0.089629
5.87095 12.87656 9.42818 -0.677288 0.974590 0.048235
4.69314 10.47285 6.69394 -0.040406 0.012110 -0.136347
3.51532 8.06914 9.42818 0.193946 -0.002345 -0.174858
2.33750 5.66542 6.69394 -0.005708 0.055137 -0.060537
1.15968 3.26171 9.42818 0.208998 -0.004674 0.005055
6.69420 16.56525 12.39183 -0.191541 0.257092 0.035618
7.86445 19.02892 13.77047 0.324663 -0.219450 -0.257156
8.67702 2.06074 12.25905 -0.321583 0.403449 0.238648
10.33011 4.76340 11.59733 0.573958 -0.193951 0.389987
11.32817 2.52533 12.46378 0.469276 -0.570644 0.044857
8.11185 7.04229 13.75625 -0.111498 -0.007008 0.352005
9.21724 9.46260 12.40935 0.047701 0.361398 -0.260349
10.60084 7.19379 12.21555 -0.254585 -0.538372 0.108198
7.73902 11.95759 11.73927 -0.425393 0.125461 -0.108903
8.48540 14.15191 12.25741 -0.005968 0.070081 0.396465
10.23327 11.96655 13.34714 -0.481776 -0.024242 0.501528
9.43940 17.10274 11.94801 0.111427 0.599333 0.031490
3.19201 13.34560 11.87058 0.015806 -0.054796 0.322341
3.77021 15.83463 12.13403 0.118980 -0.150630 0.042516
5.66445 13.66914 13.25163 -0.256807 -0.253027 -0.049327
2.08079 18.17957 11.62632 0.249683 -0.164363 0.303124
6.26431 1.29079 13.29488 0.102164 -0.211416 -0.129900
4.98680 18.35047 12.06751 0.107981 -0.070197 0.087083
4.14140 3.94310 12.28225 0.114376 0.449465 0.117570
5.96348 6.20418 11.76818 -0.139382 0.016821 -0.158860
6.90253 3.97991 12.10877 -0.147643 -0.099044 -0.040703
4.01692 8.98287 12.02706 0.626296 0.011483 0.127432
4.88837 11.30040 11.85564 0.199251 0.004723 0.247250
6.35824 8.60797 12.26735 -0.439484 0.721269 0.285730
0.06949 5.28575 13.50591 -0.002204 0.341941 0.024959
1.56008 7.60345 12.45989 -0.106375 0.440304 -0.026506
-0.38736 10.26073 12.21267 -0.141263 0.198132 -0.052019
0.13578 12.80488 11.26684 -0.170806 0.006666 0.238753
1.87705 10.83795 12.27841 0.196312 -0.016495 0.061215
-1.29820 14.97870 12.48815 -0.530064 -0.294780 -0.261488
-0.47684 17.57932 12.88467 0.200875 0.021009 0.481212
1.36929 15.06478 12.61557 -0.055521 -0.475211 0.393003
0.46615 0.58010 11.60854 -0.055337 -0.219152 0.234912
2.05814 2.98739 12.23847 -0.217628 0.404052 -0.600260
3.57851 0.72794 12.27548 0.154804 -0.018131 0.096874
2.14312 5.64432 11.11942 0.198169 -0.571101 0.757108
4.73195 8.74112 14.66724 -0.342354 0.048502 -0.194772
9.77737 3.50570 12.78521 0.027181 -0.236524 0.223668
9.50278 7.97662 13.50028 0.240437 0.298887 0.073217
8.64605 12.56760 13.22346 0.385109 -0.061076 -0.233619
8.09600 17.38164 13.31382 -0.019193 0.417772 0.387482
4.09434 14.36062 13.14240 0.136246 0.014404 0.028089
4.96628 16.84377 13.17912 0.230607 0.178445 0.265466
3.45073 18.92048 12.70075 -0.073579 0.218009 0.293353
7.28088 2.67767 13.36212 0.196180 0.229266 0.037931
5.47401 4.78134 13.15216 0.100506 0.148139 -0.080070
6.49132 7.09864 13.24820 0.166609 -0.156842 0.330799
5.23748 9.67472 13.27214 -0.152597 0.200087 -0.113293
6.14559 12.02084 12.94031 0.049768 0.089548 0.160910
1.56382 5.76196 12.85294 0.008293 0.298443 0.271728
2.42589 9.20272 12.74257 0.227227 -0.237390 -0.202195
0.65486 11.05497 13.68909 0.401298 0.178950 -0.163995
1.43855 13.26966 12.41062 -0.097622 0.195886 0.277292
0.01189 15.97273 13.18025 0.380104 -0.209861 -0.123990
1.00510 18.42901 13.34207 -0.013540 0.241269 0.132917
1.91918 1.27565 12.61097 -0.222624 0.113981 0.325902
2.95204 3.74976 13.72711 -0.047844 0.049255 -0.584091
12.03827 1.02170 13.32153 -0.063938 0.060930 0.091063
10.90236 5.76797 13.44599 0.254112 -0.536714 0.294742
10.65710 10.27758 13.29064 -0.142583 0.201400 0.408083
9.46623 15.49774 12.87427 0.197439 0.141185 0.279681
6.60387 9.21614 22.52898 0.006802 0.000271 0.005212
2.88577 9.47377 16.25488 0.101811 0.064155 0.515104
4.35778 9.45774 15.88725 0.339735 1.009791 -0.724543
5.27944 9.03101 16.97802 0.323547 1.066526 1.248672
5.68569 9.81636 22.55334 0.007221 -0.004922 -0.003493
6.38205 8.19514 22.86373 0.002206 0.007226 -0.004871
6.99853 9.18844 21.50534 -0.004250 0.000413 0.005838
2.44094 8.48653 16.27204 -0.145512 -0.607358 0.223711
2.28457 10.02909 15.54002 0.030731 0.397129 0.197233
2.74740 9.95641 17.23271 0.221377 -0.102941 0.188444
4.57847 10.53039 15.65782 0.176289 -0.128096 0.164618
2.20207 9.02109 14.25759 -0.497063 0.445588 -0.051008
7.35026 9.66451 23.19661 -0.005468 -0.004111 -0.007394
5.44995 9.94042 17.63015 0.151609 -0.827773 -0.335644
4.87138 8.26541 17.63301 -0.162268 -0.469156 0.085642
6.22176 8.68944 16.54541 0.246779 0.040609 0.142710
-----------------------------------------------------------------------------------
total drift: -0.140025 0.028467 0.060173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.4987816725 eV
energy without entropy= -781.5312212367 energy(sigma->0) = -781.50959486
d Force = 0.6400171E+00[ 0.339E+00, 0.941E+00] d Energy = 0.6401809E+00-0.164E-03
d Force = 0.5009181E+03[ 0.505E+03, 0.497E+03] d Ewald = 0.5009405E+03-0.224E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.640181 1 .order -0.640017 -0.941104 -0.338931
(g-gl).g = 0.244E+01 g.g = 0.257E+01 gl.gl = 0.311E+01
g(Force) = 0.257E+01 g(Stress)= 0.000E+00 ortho =-0.842E-01
gamma = 0.78475
trial = 0.37630
opt step = 0.58810 (harmonic = 0.58810) maximal distance =0.13700387
next E = -781.594001 (d E = -0.73540)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.1526674E+00 (-0.1166046E+02)
number of electron 577.9999777 magnetization
augmentation part 8.5601312 magnetization
free energy = -0.781346107992E+03 energy without entropy= -0.781388051476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.2769905E+00 (-0.3114735E+00)
number of electron 577.9999778 magnetization
augmentation part 8.5742641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
0.7116
free energy = -0.781623098473E+03 energy without entropy= -0.781652627713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.1384746E-01 (-0.9885694E-02)
number of electron 577.9999778 magnetization
augmentation part 8.5632379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
0.8132 0.8132
free energy = -0.781609251013E+03 energy without entropy= -0.781663566105E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.3494481E-02 (-0.1001035E-01)
number of electron 577.9999778 magnetization
augmentation part 8.5662977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
1.7406 1.0209 0.3046
free energy = -0.781605756532E+03 energy without entropy= -0.781629364286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.1050601E-01 (-0.8146593E-02)
number of electron 577.9999778 magnetization
augmentation part 8.5533161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
1.8328 0.9451 0.6076 0.2876
free energy = -0.781595250518E+03 energy without entropy= -0.781638545630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.2075145E-03 (-0.1511151E-02)
number of electron 577.9999778 magnetization
augmentation part 8.5452493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
1.9977 0.8526 0.8216 0.8216 0.2903
free energy = -0.781595043003E+03 energy without entropy= -0.781635768552E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.5653437E-03 (-0.5012439E-03)
number of electron 577.9999778 magnetization
augmentation part 8.5504189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9722
2.1282 0.9108 0.9108 0.2907 0.7963 0.7963
free energy = -0.781594477659E+03 energy without entropy= -0.781634280792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.9153629E-04 (-0.2153064E-03)
number of electron 577.9999778 magnetization
augmentation part 8.5516543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.1848 1.0011 1.0011 0.8413 0.8413 0.2907 0.4688
free energy = -0.781594569196E+03 energy without entropy= -0.781634230294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.3003508E-04 (-0.4630998E-04)
number of electron 577.9999778 magnetization
augmentation part 8.5532824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.3105 1.2131 1.2131 0.8826 0.8826 0.7769 0.2907 0.4246
free energy = -0.781594539161E+03 energy without entropy= -0.781634278848E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 10) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.2028541E-04 (-0.1514532E-04)
number of electron 577.9999778 magnetization
augmentation part 8.5524890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.3935 1.5094 0.9554 0.9554 1.0814 0.2906 0.7115 0.7115 0.4427
free energy = -0.781594559446E+03 energy without entropy= -0.781634153520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 11) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.1788077E-04 (-0.1333670E-04)
number of electron 577.9999778 magnetization
augmentation part 8.5527565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
2.4039 1.5863 0.9517 0.9517 1.0326 0.7197 0.6141 0.6141 0.2906 0.4279
free energy = -0.781594577327E+03 energy without entropy= -0.781634338036E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 12) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.4250014E-05 (-0.3663072E-05)
number of electron 577.9999778 magnetization
augmentation part 8.5527565 magnetization
free energy = -0.781594581577E+03 energy without entropy= -0.781634287984E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6952 2 -92.6910 3 -91.1115 4 -91.0232 5 -91.2967
6 -93.1364 7 -91.2100 8 -92.7147 9 -91.1193 10 -91.0518
11 -91.3710 12 -92.7354 13 -91.1920 14 -92.9862 15 -90.9751
16 -91.0247 17 -91.3505 18 -92.3721 19 -91.2245 20 -92.8746
21 -91.0648 22 -90.9292 23 -91.0503 24 -91.1883 25 -91.1259
26 -91.5586 27 -90.9943 28 -92.8345 29 -91.2310 30 -93.1177
31 -91.1381 32 -91.1032 33 -91.6113 34 -90.9245 35 -91.3005
36 -92.5111 37 -91.1802 38 -92.6456 39 -91.2011 40 -91.0191
41 -91.2679 42 -90.9142 43 -91.1421 44 -92.6291 45 -91.2581
46 -92.4990 47 -91.2052 48 -91.0756 49 -91.2395 50 -91.0364
51 -91.2308 52 -93.1042 53 -91.2031 54 -92.7443 55 -91.1555
56 -91.3297 57 -91.2324 58 -91.2907 59 -91.2381 60 -91.3211
61 -91.1947 62 -91.2832 63 -91.2290 64 -91.3514 65 -79.5865
66 -77.8786 67 -79.4101 68 -78.9802 69 -79.6410 70 -77.4682
71 -79.6109 72 -79.2004 73 -79.1351 74 -79.3821 75 -77.7391
76 -79.0436 77 -79.7302 78 -79.3212 79 -77.6754 80 -79.3416
81 -77.6951 82 -78.4863 83 -78.5672 84 -78.9431 85 -79.0410
86 -78.6794 87 -78.7991 88 -79.0318 89 -77.4680 90 -79.5849
91 -78.7268 92 -78.7862 93 -78.3464 94 -80.2731 95 -78.1695
96 -78.6546 97 -79.6332 98 -78.7053 99 -79.4202 100 -78.6108
101 -78.0902 102 -83.3567 103 -82.6462 104 -83.1884 105 -83.0217
106 -83.2895 107 -83.0466 108 -82.9169 109 -82.8387 110 -82.7606
111 -82.7237 112 -82.8729 113 -82.5077 114 -82.9349 115 -82.6107
116 -83.0008 117 -83.3868 118 -83.5386 119 -82.8278 120 -83.1322
121 -82.9607 122 -83.1277 123 -82.7674 124 -82.6702 125 -83.1959
126 -55.5020 127 -56.2158 128 -57.8279 129 -56.1688 130 -39.0373
131 -39.0221 132 -39.0537 133 -39.7740 134 -39.9059 135 -39.8543
136 -39.6513 137 -38.0641 138 -39.0164 139 -39.3047 140 -39.2875
141 -39.9882
E-fermi : -2.0765 XC(G=0): -3.2159 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2323 2.00000
2 -23.8276 2.00000
3 -23.7753 2.00000
4 -23.7666 2.00000
5 -23.6990 2.00000
6 -23.6469 2.00000
7 -23.6085 2.00000
8 -23.5655 2.00000
9 -23.4928 2.00000
10 -23.3796 2.00000
11 -23.2861 2.00000
12 -23.2160 2.00000
13 -23.0891 2.00000
14 -23.0447 2.00000
15 -22.9072 2.00000
16 -22.8849 2.00000
17 -22.5965 2.00000
18 -22.5503 2.00000
19 -22.5166 2.00000
20 -22.3772 2.00000
21 -22.3096 2.00000
22 -22.2740 2.00000
23 -22.2274 2.00000
24 -22.1043 2.00000
25 -21.9760 2.00000
26 -21.8968 2.00000
27 -21.7610 2.00000
28 -21.6884 2.00000
29 -21.6243 2.00000
30 -21.5564 2.00000
31 -21.5001 2.00000
32 -21.2438 2.00000
33 -21.0775 2.00000
34 -21.0113 2.00000
35 -20.9687 2.00000
36 -20.8720 2.00000
37 -20.8213 2.00000
38 -17.1305 2.00000
39 -15.1113 2.00000
40 -14.4223 2.00000
41 -13.2618 2.00000
42 -13.0599 2.00000
43 -13.0245 2.00000
44 -12.6945 2.00000
45 -12.6817 2.00000
46 -12.5851 2.00000
47 -12.5468 2.00000
48 -12.4943 2.00000
49 -12.4455 2.00000
50 -12.4068 2.00000
51 -12.3817 2.00000
52 -12.2182 2.00000
53 -12.1689 2.00000
54 -12.1174 2.00000
55 -11.9643 2.00000
56 -11.9266 2.00000
57 -11.8646 2.00000
58 -11.8057 2.00000
59 -11.7238 2.00000
60 -11.6959 2.00000
61 -11.6116 2.00000
62 -11.5497 2.00000
63 -11.4999 2.00000
64 -11.4394 2.00000
65 -11.3266 2.00000
66 -11.2928 2.00000
67 -11.2150 2.00000
68 -11.1550 2.00000
69 -11.0895 2.00000
70 -11.0402 2.00000
71 -11.0378 2.00000
72 -10.9997 2.00000
73 -10.9598 2.00000
74 -10.8647 2.00000
75 -10.7368 2.00000
76 -10.6902 2.00000
77 -10.5879 2.00000
78 -10.5370 2.00000
79 -10.4496 2.00000
80 -10.3602 2.00000
81 -10.3343 2.00000
82 -10.2673 2.00000
83 -10.2342 2.00000
84 -10.1816 2.00000
85 -10.1202 2.00000
86 -10.0553 2.00000
87 -10.0355 2.00000
88 -9.9935 2.00000
89 -9.9762 2.00000
90 -9.9050 2.00000
91 -9.8867 2.00000
92 -9.8629 2.00000
93 -9.7996 2.00000
94 -9.7606 2.00000
95 -9.7199 2.00000
96 -9.7004 2.00000
97 -9.6735 2.00000
98 -9.6143 2.00000
99 -9.5717 2.00000
100 -9.5665 2.00000
101 -9.5005 2.00000
102 -9.4793 2.00000
103 -9.4346 2.00000
104 -9.4041 2.00000
105 -9.3622 2.00000
106 -9.3328 2.00000
107 -9.2896 2.00000
108 -9.2555 2.00000
109 -9.1960 2.00000
110 -9.1638 2.00000
111 -9.1400 2.00000
112 -9.0830 2.00000
113 -9.0687 2.00000
114 -9.0087 2.00000
115 -8.9902 2.00000
116 -8.9402 2.00000
117 -8.8577 2.00000
118 -8.8095 2.00000
119 -8.7991 2.00000
120 -8.7696 2.00000
121 -8.6980 2.00000
122 -8.6685 2.00000
123 -8.6362 2.00000
124 -8.6237 2.00000
125 -8.5635 2.00000
126 -8.5401 2.00000
127 -8.5061 2.00000
128 -8.4754 2.00000
129 -8.4213 2.00000
130 -8.4091 2.00000
131 -8.3728 2.00000
132 -8.3216 2.00000
133 -8.2869 2.00000
134 -8.2432 2.00000
135 -8.1942 2.00000
136 -8.1683 2.00000
137 -8.1361 2.00000
138 -8.0983 2.00000
139 -8.0270 2.00000
140 -8.0146 2.00000
141 -7.9871 2.00000
142 -7.9713 2.00000
143 -7.9557 2.00000
144 -7.9114 2.00000
145 -7.8756 2.00000
146 -7.8295 2.00000
147 -7.8024 2.00000
148 -7.7241 2.00000
149 -7.6903 2.00000
150 -7.6430 2.00000
151 -7.5942 2.00000
152 -7.5692 2.00000
153 -7.5644 2.00000
154 -7.4690 2.00000
155 -7.4464 2.00000
156 -7.4364 2.00000
157 -7.4023 2.00000
158 -7.3560 2.00000
159 -7.3485 2.00000
160 -7.3213 2.00000
161 -7.2559 2.00000
162 -7.2333 2.00000
163 -7.1624 2.00000
164 -7.1472 2.00000
165 -7.1385 2.00000
166 -7.1051 2.00000
167 -7.0868 2.00000
168 -7.0459 2.00000
169 -7.0272 2.00000
170 -7.0028 2.00000
171 -6.9807 2.00000
172 -6.9406 2.00000
173 -6.8923 2.00000
174 -6.8421 2.00000
175 -6.8248 2.00000
176 -6.8151 2.00000
177 -6.8135 2.00000
178 -6.7931 2.00000
179 -6.7424 2.00000
180 -6.7161 2.00000
181 -6.6735 2.00000
182 -6.6204 2.00000
183 -6.6046 2.00000
184 -6.5614 2.00000
185 -6.5524 2.00000
186 -6.5161 2.00000
187 -6.4858 2.00000
188 -6.4422 2.00000
189 -6.3953 2.00000
190 -6.3782 2.00000
191 -6.3164 2.00000
192 -6.2947 2.00000
193 -6.2869 2.00000
194 -6.1842 2.00000
195 -6.1488 2.00000
196 -6.1391 2.00000
197 -6.0981 2.00000
198 -6.0723 2.00000
199 -6.0520 2.00000
200 -6.0352 2.00000
201 -6.0062 2.00000
202 -5.9612 2.00000
203 -5.9291 2.00000
204 -5.9075 2.00000
205 -5.8870 2.00000
206 -5.8695 2.00000
207 -5.8372 2.00000
208 -5.8136 2.00000
209 -5.7892 2.00000
210 -5.7674 2.00000
211 -5.7432 2.00000
212 -5.7153 2.00000
213 -5.6482 2.00000
214 -5.6168 2.00000
215 -5.6015 2.00000
216 -5.5327 2.00000
217 -5.5037 2.00000
218 -5.4522 2.00000
219 -5.4436 2.00000
220 -5.3843 2.00000
221 -5.3504 2.00000
222 -5.2908 2.00000
223 -5.2192 2.00000
224 -5.1625 2.00000
225 -5.1009 2.00000
226 -4.9570 2.00000
227 -4.8550 2.00000
228 -4.8439 2.00000
229 -4.7465 2.00000
230 -4.7415 2.00000
231 -4.7051 2.00000
232 -4.6835 2.00000
233 -4.5686 2.00000
234 -4.5270 2.00000
235 -4.4883 2.00000
236 -4.4628 2.00000
237 -4.4366 2.00000
238 -4.3910 2.00000
239 -4.3834 2.00000
240 -4.3690 2.00000
241 -4.3658 2.00000
242 -4.3227 2.00000
243 -4.2653 2.00000
244 -4.2349 2.00000
245 -4.1796 2.00000
246 -4.1627 2.00000
247 -4.1252 2.00000
248 -4.0994 2.00000
249 -4.0695 2.00000
250 -3.9926 2.00000
251 -3.9470 2.00000
252 -3.9173 2.00000
253 -3.8066 2.00000
254 -3.7491 2.00000
255 -3.7201 2.00000
256 -3.7039 2.00000
257 -3.6735 2.00000
258 -3.5955 2.00000
259 -3.5374 2.00000
260 -3.4428 2.00000
261 -3.3591 2.00000
262 -3.2679 2.00000
263 -3.2086 2.00000
264 -3.1881 2.00000
265 -3.0657 2.00000
266 -2.9969 2.00000
267 -2.9897 2.00000
268 -2.8663 2.00000
269 -2.8534 2.00000
270 -2.7914 2.00001
271 -2.7533 2.00002
272 -2.7135 2.00006
273 -2.6760 2.00019
274 -2.6509 2.00038
275 -2.6243 2.00075
276 -2.6165 2.00091
277 -2.5518 2.00396
278 -2.5157 2.00808
279 -2.4649 2.01920
280 -2.4493 2.02421
281 -2.4276 2.03239
282 -2.3955 2.04660
283 -2.3716 2.05747
284 -2.3531 2.06475
285 -2.3383 2.06898
286 -2.2995 2.06659
287 -2.1204 1.36152
288 -2.1105 1.28272
289 -2.0717 0.95900
290 -2.0345 0.65289
291 -2.0056 0.43930
292 -1.9335 0.06989
293 -1.9052 -0.00624
294 -1.8840 -0.04159
295 -1.7417 -0.03935
296 -1.6013 -0.00395
297 -1.5690 -0.00195
298 -1.5115 -0.00048
299 -1.4477 -0.00008
300 -1.3239 -0.00000
301 -1.2959 -0.00000
302 -1.2803 -0.00000
303 -1.2162 -0.00000
304 -1.1285 -0.00000
305 -1.0972 -0.00000
306 -1.0495 -0.00000
307 -0.9614 -0.00000
308 -0.9442 -0.00000
309 -0.8991 -0.00000
310 -0.8162 -0.00000
311 -0.7677 -0.00000
312 -0.6816 -0.00000
313 -0.6272 -0.00000
314 -0.5597 -0.00000
315 -0.5328 -0.00000
316 -0.4328 -0.00000
317 -0.3941 -0.00000
318 -0.3749 -0.00000
319 -0.3060 -0.00000
320 -0.2581 -0.00000
321 -0.2128 -0.00000
322 -0.1725 -0.00000
323 -0.1340 -0.00000
324 -0.1212 -0.00000
325 0.0059 -0.00000
326 0.0621 -0.00000
327 0.0934 -0.00000
328 0.1577 -0.00000
329 0.1863 -0.00000
330 0.2076 -0.00000
331 0.2119 -0.00000
332 0.3213 -0.00000
333 0.3674 -0.00000
334 0.4108 -0.00000
335 0.4270 -0.00000
336 0.4705 -0.00000
337 0.4973 -0.00000
338 0.5665 -0.00000
339 0.5802 -0.00000
340 0.5980 -0.00000
341 0.6865 -0.00000
342 0.6998 -0.00000
343 0.7208 -0.00000
344 0.7398 -0.00000
345 0.7713 -0.00000
346 0.8307 -0.00000
347 0.8540 -0.00000
348 0.8851 -0.00000
349 0.9356 -0.00000
350 0.9625 -0.00000
351 1.0026 -0.00000
352 1.0179 -0.00000
353 1.0619 -0.00000
354 1.0838 -0.00000
355 1.1016 -0.00000
356 1.1725 -0.00000
357 1.1970 -0.00000
358 1.2252 -0.00000
359 1.3242 -0.00000
360 1.3506 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2316 2.00000
2 -23.8271 2.00000
3 -23.7739 2.00000
4 -23.7680 2.00000
5 -23.7041 2.00000
6 -23.6466 2.00000
7 -23.6115 2.00000
8 -23.5621 2.00000
9 -23.4928 2.00000
10 -23.3774 2.00000
11 -23.2861 2.00000
12 -23.2061 2.00000
13 -23.0849 2.00000
14 -23.0593 2.00000
15 -22.9048 2.00000
16 -22.8840 2.00000
17 -22.6001 2.00000
18 -22.5519 2.00000
19 -22.5133 2.00000
20 -22.3778 2.00000
21 -22.3077 2.00000
22 -22.2740 2.00000
23 -22.2258 2.00000
24 -22.1059 2.00000
25 -21.9769 2.00000
26 -21.8981 2.00000
27 -21.7610 2.00000
28 -21.6885 2.00000
29 -21.6240 2.00000
30 -21.5561 2.00000
31 -21.4989 2.00000
32 -21.2438 2.00000
33 -21.0773 2.00000
34 -21.0113 2.00000
35 -20.9689 2.00000
36 -20.8719 2.00000
37 -20.8214 2.00000
38 -17.1305 2.00000
39 -15.1113 2.00000
40 -14.4223 2.00000
41 -13.1860 2.00000
42 -13.0481 2.00000
43 -12.9517 2.00000
44 -12.8891 2.00000
45 -12.8422 2.00000
46 -12.6723 2.00000
47 -12.6208 2.00000
48 -12.5146 2.00000
49 -12.3972 2.00000
50 -12.2816 2.00000
51 -12.2047 2.00000
52 -12.1429 2.00000
53 -12.1061 2.00000
54 -12.0600 2.00000
55 -11.9765 2.00000
56 -11.9247 2.00000
57 -11.8528 2.00000
58 -11.7713 2.00000
59 -11.7236 2.00000
60 -11.6942 2.00000
61 -11.6399 2.00000
62 -11.5809 2.00000
63 -11.4829 2.00000
64 -11.4533 2.00000
65 -11.3558 2.00000
66 -11.3007 2.00000
67 -11.2632 2.00000
68 -11.2299 2.00000
69 -11.1790 2.00000
70 -11.1240 2.00000
71 -11.0927 2.00000
72 -10.9642 2.00000
73 -10.8215 2.00000
74 -10.7564 2.00000
75 -10.7124 2.00000
76 -10.6469 2.00000
77 -10.5999 2.00000
78 -10.5282 2.00000
79 -10.4520 2.00000
80 -10.3606 2.00000
81 -10.2960 2.00000
82 -10.2765 2.00000
83 -10.2287 2.00000
84 -10.1771 2.00000
85 -10.1190 2.00000
86 -10.0843 2.00000
87 -10.0530 2.00000
88 -10.0248 2.00000
89 -9.9892 2.00000
90 -9.9373 2.00000
91 -9.9104 2.00000
92 -9.8622 2.00000
93 -9.8445 2.00000
94 -9.8024 2.00000
95 -9.7761 2.00000
96 -9.7133 2.00000
97 -9.6866 2.00000
98 -9.6414 2.00000
99 -9.6049 2.00000
100 -9.5586 2.00000
101 -9.5362 2.00000
102 -9.5011 2.00000
103 -9.4392 2.00000
104 -9.4174 2.00000
105 -9.3304 2.00000
106 -9.2884 2.00000
107 -9.2722 2.00000
108 -9.2615 2.00000
109 -9.2235 2.00000
110 -9.1744 2.00000
111 -9.1510 2.00000
112 -9.1149 2.00000
113 -9.0683 2.00000
114 -9.0326 2.00000
115 -8.9781 2.00000
116 -8.9465 2.00000
117 -8.8659 2.00000
118 -8.8125 2.00000
119 -8.8042 2.00000
120 -8.7578 2.00000
121 -8.7130 2.00000
122 -8.6668 2.00000
123 -8.6303 2.00000
124 -8.6184 2.00000
125 -8.5930 2.00000
126 -8.5504 2.00000
127 -8.4740 2.00000
128 -8.4510 2.00000
129 -8.4116 2.00000
130 -8.3597 2.00000
131 -8.3200 2.00000
132 -8.2551 2.00000
133 -8.2336 2.00000
134 -8.1615 2.00000
135 -8.1440 2.00000
136 -8.1235 2.00000
137 -8.0913 2.00000
138 -8.0630 2.00000
139 -8.0328 2.00000
140 -8.0135 2.00000
141 -7.9613 2.00000
142 -7.8942 2.00000
143 -7.8683 2.00000
144 -7.8406 2.00000
145 -7.8148 2.00000
146 -7.8103 2.00000
147 -7.7710 2.00000
148 -7.7034 2.00000
149 -7.6595 2.00000
150 -7.6356 2.00000
151 -7.6064 2.00000
152 -7.5576 2.00000
153 -7.5195 2.00000
154 -7.4985 2.00000
155 -7.4682 2.00000
156 -7.4459 2.00000
157 -7.4209 2.00000
158 -7.3754 2.00000
159 -7.3569 2.00000
160 -7.3129 2.00000
161 -7.2651 2.00000
162 -7.2347 2.00000
163 -7.2063 2.00000
164 -7.1966 2.00000
165 -7.1538 2.00000
166 -7.1315 2.00000
167 -7.1220 2.00000
168 -7.0733 2.00000
169 -7.0513 2.00000
170 -7.0123 2.00000
171 -6.9693 2.00000
172 -6.9411 2.00000
173 -6.9060 2.00000
174 -6.8485 2.00000
175 -6.8420 2.00000
176 -6.8403 2.00000
177 -6.8246 2.00000
178 -6.8149 2.00000
179 -6.7695 2.00000
180 -6.7153 2.00000
181 -6.6922 2.00000
182 -6.6527 2.00000
183 -6.6347 2.00000
184 -6.6145 2.00000
185 -6.5787 2.00000
186 -6.5254 2.00000
187 -6.5133 2.00000
188 -6.5034 2.00000
189 -6.4544 2.00000
190 -6.3990 2.00000
191 -6.3581 2.00000
192 -6.3306 2.00000
193 -6.2939 2.00000
194 -6.2363 2.00000
195 -6.2012 2.00000
196 -6.1684 2.00000
197 -6.1316 2.00000
198 -6.1172 2.00000
199 -6.0483 2.00000
200 -6.0346 2.00000
201 -6.0207 2.00000
202 -5.9957 2.00000
203 -5.9648 2.00000
204 -5.9184 2.00000
205 -5.8861 2.00000
206 -5.8647 2.00000
207 -5.8312 2.00000
208 -5.7956 2.00000
209 -5.7650 2.00000
210 -5.7320 2.00000
211 -5.6746 2.00000
212 -5.6323 2.00000
213 -5.6016 2.00000
214 -5.5699 2.00000
215 -5.5305 2.00000
216 -5.5026 2.00000
217 -5.4504 2.00000
218 -5.4323 2.00000
219 -5.4015 2.00000
220 -5.3145 2.00000
221 -5.2703 2.00000
222 -5.2301 2.00000
223 -5.1427 2.00000
224 -5.0965 2.00000
225 -5.0532 2.00000
226 -5.0145 2.00000
227 -4.9818 2.00000
228 -4.9254 2.00000
229 -4.8731 2.00000
230 -4.8465 2.00000
231 -4.8109 2.00000
232 -4.7596 2.00000
233 -4.6988 2.00000
234 -4.6646 2.00000
235 -4.6356 2.00000
236 -4.6049 2.00000
237 -4.5545 2.00000
238 -4.4982 2.00000
239 -4.4519 2.00000
240 -4.4033 2.00000
241 -4.3405 2.00000
242 -4.2765 2.00000
243 -4.2357 2.00000
244 -4.1917 2.00000
245 -4.1007 2.00000
246 -4.0692 2.00000
247 -3.9730 2.00000
248 -3.9584 2.00000
249 -3.9184 2.00000
250 -3.8903 2.00000
251 -3.8325 2.00000
252 -3.8117 2.00000
253 -3.7608 2.00000
254 -3.7335 2.00000
255 -3.6589 2.00000
256 -3.6490 2.00000
257 -3.5515 2.00000
258 -3.4922 2.00000
259 -3.4519 2.00000
260 -3.3913 2.00000
261 -3.3575 2.00000
262 -3.3326 2.00000
263 -3.2481 2.00000
264 -3.1869 2.00000
265 -3.1756 2.00000
266 -3.0540 2.00000
267 -2.9493 2.00000
268 -2.8987 2.00000
269 -2.8842 2.00000
270 -2.8385 2.00000
271 -2.8011 2.00000
272 -2.7614 2.00001
273 -2.6968 2.00010
274 -2.6343 2.00058
275 -2.6109 2.00104
276 -2.6057 2.00118
277 -2.5396 2.00508
278 -2.5196 2.00750
279 -2.4844 2.01406
280 -2.4535 2.02278
281 -2.3937 2.04745
282 -2.3748 2.05609
283 -2.3209 2.07091
284 -2.2617 2.03118
285 -2.2526 2.01577
286 -2.2284 1.95777
287 -2.1868 1.79415
288 -2.1395 1.50450
289 -2.1128 1.30172
290 -2.0512 0.78725
291 -1.9958 0.37427
292 -1.9168 0.02046
293 -1.9004 -0.01578
294 -1.8362 -0.07074
295 -1.7871 -0.05987
296 -1.6456 -0.00940
297 -1.5966 -0.00358
298 -1.5858 -0.00284
299 -1.5182 -0.00057
300 -1.4252 -0.00004
301 -1.3792 -0.00001
302 -1.2990 -0.00000
303 -1.2475 -0.00000
304 -1.2282 -0.00000
305 -1.1714 -0.00000
306 -1.0648 -0.00000
307 -1.0433 -0.00000
308 -0.8777 -0.00000
309 -0.8312 -0.00000
310 -0.7440 -0.00000
311 -0.6967 -0.00000
312 -0.6108 -0.00000
313 -0.5706 -0.00000
314 -0.5332 -0.00000
315 -0.5238 -0.00000
316 -0.4204 -0.00000
317 -0.3652 -0.00000
318 -0.3009 -0.00000
319 -0.2560 -0.00000
320 -0.2234 -0.00000
321 -0.1953 -0.00000
322 -0.1030 -0.00000
323 -0.0674 -0.00000
324 -0.0099 -0.00000
325 0.0404 -0.00000
326 0.0661 -0.00000
327 0.1130 -0.00000
328 0.1291 -0.00000
329 0.1584 -0.00000
330 0.1990 -0.00000
331 0.2404 -0.00000
332 0.2839 -0.00000
333 0.2988 -0.00000
334 0.3661 -0.00000
335 0.4075 -0.00000
336 0.4713 -0.00000
337 0.4848 -0.00000
338 0.5308 -0.00000
339 0.6044 -0.00000
340 0.6258 -0.00000
341 0.6782 -0.00000
342 0.6840 -0.00000
343 0.7323 -0.00000
344 0.7485 -0.00000
345 0.7937 -0.00000
346 0.8239 -0.00000
347 0.8881 -0.00000
348 0.9356 -0.00000
349 0.9908 -0.00000
350 1.0125 -0.00000
351 1.0401 -0.00000
352 1.0670 -0.00000
353 1.0919 -0.00000
354 1.1236 -0.00000
355 1.1500 -0.00000
356 1.1709 -0.00000
357 1.2099 -0.00000
358 1.2414 -0.00000
359 1.2622 -0.00000
360 1.2903 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2322 2.00000
2 -23.8223 2.00000
3 -23.7938 2.00000
4 -23.7539 2.00000
5 -23.6941 2.00000
6 -23.6550 2.00000
7 -23.6063 2.00000
8 -23.5586 2.00000
9 -23.4996 2.00000
10 -23.3741 2.00000
11 -23.2916 2.00000
12 -23.2199 2.00000
13 -23.0745 2.00000
14 -23.0514 2.00000
15 -22.9077 2.00000
16 -22.8873 2.00000
17 -22.5935 2.00000
18 -22.5530 2.00000
19 -22.5168 2.00000
20 -22.3771 2.00000
21 -22.3088 2.00000
22 -22.2741 2.00000
23 -22.2275 2.00000
24 -22.1043 2.00000
25 -21.9762 2.00000
26 -21.8966 2.00000
27 -21.7610 2.00000
28 -21.6885 2.00000
29 -21.6243 2.00000
30 -21.5563 2.00000
31 -21.5002 2.00000
32 -21.2438 2.00000
33 -21.0775 2.00000
34 -21.0113 2.00000
35 -20.9687 2.00000
36 -20.8720 2.00000
37 -20.8213 2.00000
38 -17.1305 2.00000
39 -15.1113 2.00000
40 -14.4223 2.00000
41 -13.2486 2.00000
42 -13.1301 2.00000
43 -12.9379 2.00000
44 -12.7591 2.00000
45 -12.6447 2.00000
46 -12.6013 2.00000
47 -12.5533 2.00000
48 -12.4758 2.00000
49 -12.4224 2.00000
50 -12.4177 2.00000
51 -12.3536 2.00000
52 -12.3028 2.00000
53 -12.1540 2.00000
54 -12.1174 2.00000
55 -11.9318 2.00000
56 -11.8958 2.00000
57 -11.8378 2.00000
58 -11.7977 2.00000
59 -11.7233 2.00000
60 -11.6970 2.00000
61 -11.6449 2.00000
62 -11.5643 2.00000
63 -11.5302 2.00000
64 -11.4327 2.00000
65 -11.3585 2.00000
66 -11.3054 2.00000
67 -11.2103 2.00000
68 -11.1913 2.00000
69 -11.1282 2.00000
70 -11.0780 2.00000
71 -11.0063 2.00000
72 -10.9655 2.00000
73 -10.8851 2.00000
74 -10.7892 2.00000
75 -10.7178 2.00000
76 -10.6712 2.00000
77 -10.5760 2.00000
78 -10.5264 2.00000
79 -10.4632 2.00000
80 -10.3747 2.00000
81 -10.3544 2.00000
82 -10.3019 2.00000
83 -10.2470 2.00000
84 -10.1858 2.00000
85 -10.1253 2.00000
86 -10.0796 2.00000
87 -10.0428 2.00000
88 -10.0107 2.00000
89 -9.9965 2.00000
90 -9.9132 2.00000
91 -9.8997 2.00000
92 -9.8710 2.00000
93 -9.8024 2.00000
94 -9.7617 2.00000
95 -9.7350 2.00000
96 -9.7050 2.00000
97 -9.6682 2.00000
98 -9.6198 2.00000
99 -9.5850 2.00000
100 -9.5106 2.00000
101 -9.4889 2.00000
102 -9.4415 2.00000
103 -9.4122 2.00000
104 -9.3817 2.00000
105 -9.3675 2.00000
106 -9.3370 2.00000
107 -9.2833 2.00000
108 -9.2647 2.00000
109 -9.2042 2.00000
110 -9.1602 2.00000
111 -9.1212 2.00000
112 -9.0820 2.00000
113 -9.0601 2.00000
114 -9.0257 2.00000
115 -9.0011 2.00000
116 -8.9165 2.00000
117 -8.8772 2.00000
118 -8.7976 2.00000
119 -8.7884 2.00000
120 -8.7558 2.00000
121 -8.6838 2.00000
122 -8.6698 2.00000
123 -8.6549 2.00000
124 -8.6243 2.00000
125 -8.5761 2.00000
126 -8.5414 2.00000
127 -8.5125 2.00000
128 -8.4849 2.00000
129 -8.4364 2.00000
130 -8.4127 2.00000
131 -8.3697 2.00000
132 -8.3364 2.00000
133 -8.2817 2.00000
134 -8.2342 2.00000
135 -8.1929 2.00000
136 -8.1854 2.00000
137 -8.1483 2.00000
138 -8.1155 2.00000
139 -8.0442 2.00000
140 -8.0136 2.00000
141 -7.9830 2.00000
142 -7.9497 2.00000
143 -7.9067 2.00000
144 -7.8884 2.00000
145 -7.8765 2.00000
146 -7.8354 2.00000
147 -7.7981 2.00000
148 -7.7378 2.00000
149 -7.7030 2.00000
150 -7.6438 2.00000
151 -7.5926 2.00000
152 -7.5768 2.00000
153 -7.5617 2.00000
154 -7.4810 2.00000
155 -7.4578 2.00000
156 -7.4177 2.00000
157 -7.4003 2.00000
158 -7.3785 2.00000
159 -7.3348 2.00000
160 -7.2912 2.00000
161 -7.2471 2.00000
162 -7.2130 2.00000
163 -7.1763 2.00000
164 -7.1605 2.00000
165 -7.1325 2.00000
166 -7.1023 2.00000
167 -7.0877 2.00000
168 -7.0643 2.00000
169 -7.0370 2.00000
170 -6.9920 2.00000
171 -6.9568 2.00000
172 -6.9168 2.00000
173 -6.8764 2.00000
174 -6.8446 2.00000
175 -6.8419 2.00000
176 -6.8246 2.00000
177 -6.8149 2.00000
178 -6.7867 2.00000
179 -6.7507 2.00000
180 -6.7090 2.00000
181 -6.6841 2.00000
182 -6.6445 2.00000
183 -6.6160 2.00000
184 -6.5895 2.00000
185 -6.5646 2.00000
186 -6.5259 2.00000
187 -6.4893 2.00000
188 -6.4518 2.00000
189 -6.4143 2.00000
190 -6.3415 2.00000
191 -6.3070 2.00000
192 -6.2999 2.00000
193 -6.2704 2.00000
194 -6.1813 2.00000
195 -6.1558 2.00000
196 -6.1414 2.00000
197 -6.1097 2.00000
198 -6.0965 2.00000
199 -6.0589 2.00000
200 -6.0276 2.00000
201 -6.0164 2.00000
202 -5.9885 2.00000
203 -5.9593 2.00000
204 -5.9155 2.00000
205 -5.8809 2.00000
206 -5.8681 2.00000
207 -5.8265 2.00000
208 -5.8069 2.00000
209 -5.7946 2.00000
210 -5.7565 2.00000
211 -5.7316 2.00000
212 -5.7142 2.00000
213 -5.6457 2.00000
214 -5.6115 2.00000
215 -5.5858 2.00000
216 -5.5658 2.00000
217 -5.5224 2.00000
218 -5.4722 2.00000
219 -5.4358 2.00000
220 -5.4090 2.00000
221 -5.3364 2.00000
222 -5.2318 2.00000
223 -5.1622 2.00000
224 -5.0626 2.00000
225 -4.9976 2.00000
226 -4.8832 2.00000
227 -4.8293 2.00000
228 -4.7933 2.00000
229 -4.7420 2.00000
230 -4.7154 2.00000
231 -4.6774 2.00000
232 -4.6482 2.00000
233 -4.6169 2.00000
234 -4.5590 2.00000
235 -4.5197 2.00000
236 -4.5086 2.00000
237 -4.4930 2.00000
238 -4.4605 2.00000
239 -4.3992 2.00000
240 -4.3872 2.00000
241 -4.3439 2.00000
242 -4.3217 2.00000
243 -4.2935 2.00000
244 -4.2451 2.00000
245 -4.2367 2.00000
246 -4.1990 2.00000
247 -4.1586 2.00000
248 -4.1158 2.00000
249 -4.0955 2.00000
250 -4.0260 2.00000
251 -4.0036 2.00000
252 -3.9556 2.00000
253 -3.9183 2.00000
254 -3.7850 2.00000
255 -3.7037 2.00000
256 -3.6117 2.00000
257 -3.5499 2.00000
258 -3.5126 2.00000
259 -3.4721 2.00000
260 -3.4256 2.00000
261 -3.3653 2.00000
262 -3.2747 2.00000
263 -3.2474 2.00000
264 -3.2069 2.00000
265 -3.1386 2.00000
266 -2.9855 2.00000
267 -2.9268 2.00000
268 -2.8582 2.00000
269 -2.8193 2.00000
270 -2.7712 2.00001
271 -2.7329 2.00004
272 -2.7295 2.00004
273 -2.6836 2.00015
274 -2.6418 2.00048
275 -2.6082 2.00111
276 -2.5692 2.00272
277 -2.5388 2.00516
278 -2.5126 2.00856
279 -2.4893 2.01293
280 -2.4690 2.01802
281 -2.4447 2.02582
282 -2.4256 2.03323
283 -2.3777 2.05480
284 -2.3613 2.06174
285 -2.3336 2.06988
286 -2.3045 2.06842
287 -2.2938 2.06384
288 -2.2375 1.98250
289 -2.1473 1.55917
290 -2.0341 0.64975
291 -1.9617 0.18393
292 -1.8438 -0.06966
293 -1.7969 -0.06367
294 -1.7189 -0.02976
295 -1.6518 -0.01051
296 -1.6087 -0.00461
297 -1.5642 -0.00175
298 -1.5156 -0.00053
299 -1.4496 -0.00009
300 -1.3668 -0.00001
301 -1.2933 -0.00000
302 -1.2161 -0.00000
303 -1.1713 -0.00000
304 -1.1429 -0.00000
305 -1.0899 -0.00000
306 -1.0047 -0.00000
307 -0.9806 -0.00000
308 -0.9294 -0.00000
309 -0.8879 -0.00000
310 -0.8234 -0.00000
311 -0.7823 -0.00000
312 -0.7382 -0.00000
313 -0.7068 -0.00000
314 -0.5761 -0.00000
315 -0.5174 -0.00000
316 -0.4574 -0.00000
317 -0.4056 -0.00000
318 -0.3651 -0.00000
319 -0.3239 -0.00000
320 -0.2763 -0.00000
321 -0.2341 -0.00000
322 -0.1995 -0.00000
323 -0.1591 -0.00000
324 -0.0798 -0.00000
325 0.0440 -0.00000
326 0.0909 -0.00000
327 0.1208 -0.00000
328 0.1807 -0.00000
329 0.2132 -0.00000
330 0.2232 -0.00000
331 0.2560 -0.00000
332 0.2882 -0.00000
333 0.3330 -0.00000
334 0.3599 -0.00000
335 0.3930 -0.00000
336 0.4431 -0.00000
337 0.4782 -0.00000
338 0.5097 -0.00000
339 0.5474 -0.00000
340 0.5994 -0.00000
341 0.6206 -0.00000
342 0.6634 -0.00000
343 0.6938 -0.00000
344 0.7270 -0.00000
345 0.7570 -0.00000
346 0.8126 -0.00000
347 0.8724 -0.00000
348 0.9228 -0.00000
349 0.9757 -0.00000
350 0.9874 -0.00000
351 1.0227 -0.00000
352 1.0580 -0.00000
353 1.0891 -0.00000
354 1.1582 -0.00000
355 1.1721 -0.00000
356 1.1898 -0.00000
357 1.2176 -0.00000
358 1.2306 -0.00000
359 1.2586 -0.00000
360 1.3150 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.8238 2.00000
3 -23.7879 2.00000
4 -23.7558 2.00000
5 -23.7073 2.00000
6 -23.6513 2.00000
7 -23.6030 2.00000
8 -23.5555 2.00000
9 -23.5030 2.00000
10 -23.3756 2.00000
11 -23.2877 2.00000
12 -23.2070 2.00000
13 -23.0846 2.00000
14 -23.0543 2.00000
15 -22.9062 2.00000
16 -22.8862 2.00000
17 -22.5969 2.00000
18 -22.5536 2.00000
19 -22.5149 2.00000
20 -22.3775 2.00000
21 -22.3068 2.00000
22 -22.2741 2.00000
23 -22.2259 2.00000
24 -22.1059 2.00000
25 -21.9771 2.00000
26 -21.8979 2.00000
27 -21.7609 2.00000
28 -21.6885 2.00000
29 -21.6240 2.00000
30 -21.5560 2.00000
31 -21.4989 2.00000
32 -21.2438 2.00000
33 -21.0773 2.00000
34 -21.0113 2.00000
35 -20.9689 2.00000
36 -20.8719 2.00000
37 -20.8214 2.00000
38 -17.1305 2.00000
39 -15.1113 2.00000
40 -14.4222 2.00000
41 -13.1724 2.00000
42 -13.0791 2.00000
43 -12.9672 2.00000
44 -12.8654 2.00000
45 -12.7675 2.00000
46 -12.7310 2.00000
47 -12.6523 2.00000
48 -12.5186 2.00000
49 -12.3519 2.00000
50 -12.2945 2.00000
51 -12.1890 2.00000
52 -12.1779 2.00000
53 -12.0997 2.00000
54 -12.0253 2.00000
55 -11.9822 2.00000
56 -11.9222 2.00000
57 -11.8505 2.00000
58 -11.7706 2.00000
59 -11.7304 2.00000
60 -11.6657 2.00000
61 -11.6105 2.00000
62 -11.5925 2.00000
63 -11.5721 2.00000
64 -11.4822 2.00000
65 -11.4188 2.00000
66 -11.3480 2.00000
67 -11.2453 2.00000
68 -11.1777 2.00000
69 -11.1496 2.00000
70 -11.0920 2.00000
71 -10.9879 2.00000
72 -10.9114 2.00000
73 -10.8589 2.00000
74 -10.7893 2.00000
75 -10.7296 2.00000
76 -10.6657 2.00000
77 -10.6052 2.00000
78 -10.4997 2.00000
79 -10.4578 2.00000
80 -10.3534 2.00000
81 -10.3097 2.00000
82 -10.2946 2.00000
83 -10.2197 2.00000
84 -10.1943 2.00000
85 -10.1273 2.00000
86 -10.0974 2.00000
87 -10.0691 2.00000
88 -10.0270 2.00000
89 -10.0080 2.00000
90 -9.9644 2.00000
91 -9.9060 2.00000
92 -9.8527 2.00000
93 -9.8358 2.00000
94 -9.8082 2.00000
95 -9.7668 2.00000
96 -9.7038 2.00000
97 -9.6862 2.00000
98 -9.6180 2.00000
99 -9.5886 2.00000
100 -9.5684 2.00000
101 -9.5225 2.00000
102 -9.4854 2.00000
103 -9.4617 2.00000
104 -9.4085 2.00000
105 -9.3292 2.00000
106 -9.3172 2.00000
107 -9.2796 2.00000
108 -9.2457 2.00000
109 -9.1897 2.00000
110 -9.1747 2.00000
111 -9.1234 2.00000
112 -9.1115 2.00000
113 -9.0792 2.00000
114 -9.0563 2.00000
115 -8.9807 2.00000
116 -8.9497 2.00000
117 -8.8797 2.00000
118 -8.8174 2.00000
119 -8.8020 2.00000
120 -8.7481 2.00000
121 -8.6939 2.00000
122 -8.6703 2.00000
123 -8.6283 2.00000
124 -8.6135 2.00000
125 -8.5616 2.00000
126 -8.5361 2.00000
127 -8.4968 2.00000
128 -8.4666 2.00000
129 -8.4045 2.00000
130 -8.3718 2.00000
131 -8.3104 2.00000
132 -8.2785 2.00000
133 -8.2428 2.00000
134 -8.2039 2.00000
135 -8.1565 2.00000
136 -8.1205 2.00000
137 -8.0824 2.00000
138 -8.0575 2.00000
139 -8.0324 2.00000
140 -7.9685 2.00000
141 -7.9564 2.00000
142 -7.9093 2.00000
143 -7.8758 2.00000
144 -7.8563 2.00000
145 -7.8442 2.00000
146 -7.7743 2.00000
147 -7.7403 2.00000
148 -7.7010 2.00000
149 -7.6581 2.00000
150 -7.6148 2.00000
151 -7.5866 2.00000
152 -7.5784 2.00000
153 -7.5078 2.00000
154 -7.4924 2.00000
155 -7.4642 2.00000
156 -7.4508 2.00000
157 -7.4294 2.00000
158 -7.3809 2.00000
159 -7.3685 2.00000
160 -7.3225 2.00000
161 -7.2903 2.00000
162 -7.2409 2.00000
163 -7.2266 2.00000
164 -7.1694 2.00000
165 -7.1511 2.00000
166 -7.1419 2.00000
167 -7.0901 2.00000
168 -7.0691 2.00000
169 -7.0489 2.00000
170 -7.0001 2.00000
171 -6.9624 2.00000
172 -6.9273 2.00000
173 -6.9001 2.00000
174 -6.8532 2.00000
175 -6.8420 2.00000
176 -6.8331 2.00000
177 -6.8246 2.00000
178 -6.8148 2.00000
179 -6.7797 2.00000
180 -6.7610 2.00000
181 -6.7268 2.00000
182 -6.6601 2.00000
183 -6.6295 2.00000
184 -6.6148 2.00000
185 -6.5853 2.00000
186 -6.5539 2.00000
187 -6.5400 2.00000
188 -6.4860 2.00000
189 -6.4571 2.00000
190 -6.3942 2.00000
191 -6.3379 2.00000
192 -6.3010 2.00000
193 -6.2763 2.00000
194 -6.2391 2.00000
195 -6.2192 2.00000
196 -6.1580 2.00000
197 -6.1393 2.00000
198 -6.1059 2.00000
199 -6.0777 2.00000
200 -6.0366 2.00000
201 -6.0237 2.00000
202 -5.9738 2.00000
203 -5.9541 2.00000
204 -5.9360 2.00000
205 -5.8867 2.00000
206 -5.8592 2.00000
207 -5.8345 2.00000
208 -5.7996 2.00000
209 -5.7694 2.00000
210 -5.7513 2.00000
211 -5.7281 2.00000
212 -5.6315 2.00000
213 -5.6079 2.00000
214 -5.5633 2.00000
215 -5.5387 2.00000
216 -5.5274 2.00000
217 -5.4593 2.00000
218 -5.4196 2.00000
219 -5.3718 2.00000
220 -5.2971 2.00000
221 -5.2392 2.00000
222 -5.2032 2.00000
223 -5.1327 2.00000
224 -5.1028 2.00000
225 -5.0437 2.00000
226 -4.9869 2.00000
227 -4.9262 2.00000
228 -4.8804 2.00000
229 -4.8469 2.00000
230 -4.8026 2.00000
231 -4.7677 2.00000
232 -4.7341 2.00000
233 -4.7144 2.00000
234 -4.6753 2.00000
235 -4.6074 2.00000
236 -4.5630 2.00000
237 -4.5299 2.00000
238 -4.4741 2.00000
239 -4.4566 2.00000
240 -4.3809 2.00000
241 -4.3622 2.00000
242 -4.3249 2.00000
243 -4.2708 2.00000
244 -4.2073 2.00000
245 -4.1748 2.00000
246 -4.1269 2.00000
247 -4.0895 2.00000
248 -4.0512 2.00000
249 -3.9956 2.00000
250 -3.9754 2.00000
251 -3.8828 2.00000
252 -3.8466 2.00000
253 -3.7481 2.00000
254 -3.6903 2.00000
255 -3.6416 2.00000
256 -3.5781 2.00000
257 -3.5345 2.00000
258 -3.4908 2.00000
259 -3.3803 2.00000
260 -3.3421 2.00000
261 -3.3244 2.00000
262 -3.3032 2.00000
263 -3.2615 2.00000
264 -3.1759 2.00000
265 -3.1418 2.00000
266 -3.0646 2.00000
267 -2.9868 2.00000
268 -2.9469 2.00000
269 -2.8876 2.00000
270 -2.8310 2.00000
271 -2.7832 2.00001
272 -2.7029 2.00009
273 -2.6802 2.00017
274 -2.6555 2.00033
275 -2.6124 2.00100
276 -2.5715 2.00259
277 -2.5537 2.00380
278 -2.5223 2.00712
279 -2.4714 2.01736
280 -2.4485 2.02449
281 -2.4277 2.03238
282 -2.3772 2.05500
283 -2.3471 2.06670
284 -2.3207 2.07091
285 -2.2684 2.04069
286 -2.2113 1.90067
287 -2.1968 1.84115
288 -2.1623 1.65682
289 -2.0749 0.98609
290 -2.0359 0.66394
291 -2.0204 0.54518
292 -1.9890 0.33184
293 -1.9188 0.02573
294 -1.8621 -0.06219
295 -1.6821 -0.01747
296 -1.6295 -0.00696
297 -1.5875 -0.00295
298 -1.4840 -0.00023
299 -1.4351 -0.00006
300 -1.3946 -0.00002
301 -1.3017 -0.00000
302 -1.2858 -0.00000
303 -1.2636 -0.00000
304 -1.2024 -0.00000
305 -1.1487 -0.00000
306 -1.1155 -0.00000
307 -1.0496 -0.00000
308 -0.8967 -0.00000
309 -0.8590 -0.00000
310 -0.8024 -0.00000
311 -0.7177 -0.00000
312 -0.6746 -0.00000
313 -0.6017 -0.00000
314 -0.5159 -0.00000
315 -0.4568 -0.00000
316 -0.4292 -0.00000
317 -0.3754 -0.00000
318 -0.3294 -0.00000
319 -0.2648 -0.00000
320 -0.2161 -0.00000
321 -0.1527 -0.00000
322 -0.1220 -0.00000
323 -0.0696 -0.00000
324 -0.0436 -0.00000
325 0.0053 -0.00000
326 0.0808 -0.00000
327 0.1215 -0.00000
328 0.1666 -0.00000
329 0.2123 -0.00000
330 0.2320 -0.00000
331 0.2756 -0.00000
332 0.3187 -0.00000
333 0.3519 -0.00000
334 0.3839 -0.00000
335 0.4191 -0.00000
336 0.4692 -0.00000
337 0.5149 -0.00000
338 0.5255 -0.00000
339 0.5526 -0.00000
340 0.5986 -0.00000
341 0.6223 -0.00000
342 0.6425 -0.00000
343 0.6863 -0.00000
344 0.7148 -0.00000
345 0.7728 -0.00000
346 0.8066 -0.00000
347 0.8465 -0.00000
348 0.8863 -0.00000
349 0.9139 -0.00000
350 0.9516 -0.00000
351 0.9638 -0.00000
352 1.0208 -0.00000
353 1.0469 -0.00000
354 1.0863 -0.00000
355 1.1245 -0.00000
356 1.1575 -0.00000
357 1.1742 -0.00000
358 1.2029 -0.00000
359 1.2510 -0.00000
360 1.3127 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2315 2.00000
2 -23.8233 2.00000
3 -23.7894 2.00000
4 -23.7559 2.00000
5 -23.7039 2.00000
6 -23.6528 2.00000
7 -23.6055 2.00000
8 -23.5564 2.00000
9 -23.5000 2.00000
10 -23.3739 2.00000
11 -23.2903 2.00000
12 -23.2088 2.00000
13 -23.0751 2.00000
14 -23.0612 2.00000
15 -22.9067 2.00000
16 -22.8864 2.00000
17 -22.5959 2.00000
18 -22.5534 2.00000
19 -22.5161 2.00000
20 -22.3774 2.00000
21 -22.3065 2.00000
22 -22.2741 2.00000
23 -22.2262 2.00000
24 -22.1059 2.00000
25 -21.9771 2.00000
26 -21.8980 2.00000
27 -21.7610 2.00000
28 -21.6885 2.00000
29 -21.6240 2.00000
30 -21.5560 2.00000
31 -21.4989 2.00000
32 -21.2438 2.00000
33 -21.0773 2.00000
34 -21.0113 2.00000
35 -20.9689 2.00000
36 -20.8719 2.00000
37 -20.8214 2.00000
38 -17.1305 2.00000
39 -15.1113 2.00000
40 -14.4222 2.00000
41 -13.1857 2.00000
42 -13.0269 2.00000
43 -12.9776 2.00000
44 -12.9084 2.00000
45 -12.8207 2.00000
46 -12.7030 2.00000
47 -12.5657 2.00000
48 -12.5057 2.00000
49 -12.4325 2.00000
50 -12.2899 2.00000
51 -12.2047 2.00000
52 -12.1620 2.00000
53 -12.0806 2.00000
54 -12.0309 2.00000
55 -11.9471 2.00000
56 -11.9265 2.00000
57 -11.8595 2.00000
58 -11.8107 2.00000
59 -11.7305 2.00000
60 -11.6917 2.00000
61 -11.6232 2.00000
62 -11.5907 2.00000
63 -11.5127 2.00000
64 -11.4389 2.00000
65 -11.3893 2.00000
66 -11.3565 2.00000
67 -11.2759 2.00000
68 -11.2222 2.00000
69 -11.1776 2.00000
70 -11.1276 2.00000
71 -11.0104 2.00000
72 -10.8930 2.00000
73 -10.7839 2.00000
74 -10.7320 2.00000
75 -10.6981 2.00000
76 -10.6363 2.00000
77 -10.5907 2.00000
78 -10.5515 2.00000
79 -10.4616 2.00000
80 -10.4177 2.00000
81 -10.3468 2.00000
82 -10.2996 2.00000
83 -10.2361 2.00000
84 -10.1943 2.00000
85 -10.1545 2.00000
86 -10.1083 2.00000
87 -10.0554 2.00000
88 -10.0344 2.00000
89 -10.0133 2.00000
90 -9.9347 2.00000
91 -9.8855 2.00000
92 -9.8552 2.00000
93 -9.8298 2.00000
94 -9.7979 2.00000
95 -9.7355 2.00000
96 -9.7106 2.00000
97 -9.6815 2.00000
98 -9.6285 2.00000
99 -9.5932 2.00000
100 -9.5341 2.00000
101 -9.5084 2.00000
102 -9.4946 2.00000
103 -9.4382 2.00000
104 -9.4323 2.00000
105 -9.3330 2.00000
106 -9.3173 2.00000
107 -9.2755 2.00000
108 -9.2416 2.00000
109 -9.2174 2.00000
110 -9.1826 2.00000
111 -9.1689 2.00000
112 -9.1036 2.00000
113 -9.0641 2.00000
114 -8.9965 2.00000
115 -8.9619 2.00000
116 -8.9455 2.00000
117 -8.9058 2.00000
118 -8.8471 2.00000
119 -8.8006 2.00000
120 -8.7675 2.00000
121 -8.7156 2.00000
122 -8.6636 2.00000
123 -8.6265 2.00000
124 -8.6089 2.00000
125 -8.5718 2.00000
126 -8.5399 2.00000
127 -8.4858 2.00000
128 -8.4575 2.00000
129 -8.4038 2.00000
130 -8.3609 2.00000
131 -8.3035 2.00000
132 -8.2753 2.00000
133 -8.2334 2.00000
134 -8.2065 2.00000
135 -8.1640 2.00000
136 -8.1425 2.00000
137 -8.0982 2.00000
138 -8.0524 2.00000
139 -8.0151 2.00000
140 -7.9879 2.00000
141 -7.9301 2.00000
142 -7.8964 2.00000
143 -7.8771 2.00000
144 -7.8566 2.00000
145 -7.8407 2.00000
146 -7.7823 2.00000
147 -7.7496 2.00000
148 -7.7043 2.00000
149 -7.6627 2.00000
150 -7.6216 2.00000
151 -7.5867 2.00000
152 -7.5518 2.00000
153 -7.5229 2.00000
154 -7.5043 2.00000
155 -7.4698 2.00000
156 -7.4366 2.00000
157 -7.3915 2.00000
158 -7.3822 2.00000
159 -7.3562 2.00000
160 -7.3155 2.00000
161 -7.2980 2.00000
162 -7.2562 2.00000
163 -7.2360 2.00000
164 -7.1833 2.00000
165 -7.1551 2.00000
166 -7.1329 2.00000
167 -7.0960 2.00000
168 -7.0768 2.00000
169 -7.0193 2.00000
170 -7.0025 2.00000
171 -6.9878 2.00000
172 -6.9462 2.00000
173 -6.9169 2.00000
174 -6.8425 2.00000
175 -6.8413 2.00000
176 -6.8247 2.00000
177 -6.8204 2.00000
178 -6.8148 2.00000
179 -6.7960 2.00000
180 -6.7248 2.00000
181 -6.6860 2.00000
182 -6.6604 2.00000
183 -6.6228 2.00000
184 -6.6207 2.00000
185 -6.5964 2.00000
186 -6.5599 2.00000
187 -6.5538 2.00000
188 -6.5079 2.00000
189 -6.4451 2.00000
190 -6.4101 2.00000
191 -6.3467 2.00000
192 -6.3194 2.00000
193 -6.2692 2.00000
194 -6.2435 2.00000
195 -6.1980 2.00000
196 -6.1568 2.00000
197 -6.1332 2.00000
198 -6.1170 2.00000
199 -6.0456 2.00000
200 -6.0305 2.00000
201 -6.0125 2.00000
202 -5.9808 2.00000
203 -5.9617 2.00000
204 -5.9265 2.00000
205 -5.8873 2.00000
206 -5.8540 2.00000
207 -5.8420 2.00000
208 -5.8080 2.00000
209 -5.7839 2.00000
210 -5.7509 2.00000
211 -5.7178 2.00000
212 -5.6508 2.00000
213 -5.6074 2.00000
214 -5.5759 2.00000
215 -5.5585 2.00000
216 -5.5378 2.00000
217 -5.4540 2.00000
218 -5.4187 2.00000
219 -5.3497 2.00000
220 -5.2661 2.00000
221 -5.2358 2.00000
222 -5.2029 2.00000
223 -5.1320 2.00000
224 -5.0656 2.00000
225 -5.0469 2.00000
226 -4.9922 2.00000
227 -4.8947 2.00000
228 -4.8770 2.00000
229 -4.8513 2.00000
230 -4.8169 2.00000
231 -4.7760 2.00000
232 -4.7221 2.00000
233 -4.6987 2.00000
234 -4.6521 2.00000
235 -4.6257 2.00000
236 -4.5998 2.00000
237 -4.5227 2.00000
238 -4.5126 2.00000
239 -4.4577 2.00000
240 -4.4386 2.00000
241 -4.3885 2.00000
242 -4.3296 2.00000
243 -4.3031 2.00000
244 -4.2384 2.00000
245 -4.1503 2.00000
246 -4.1433 2.00000
247 -4.0779 2.00000
248 -4.0288 2.00000
249 -3.9609 2.00000
250 -3.9138 2.00000
251 -3.8847 2.00000
252 -3.7762 2.00000
253 -3.7520 2.00000
254 -3.7389 2.00000
255 -3.6327 2.00000
256 -3.5504 2.00000
257 -3.5124 2.00000
258 -3.4828 2.00000
259 -3.4143 2.00000
260 -3.3803 2.00000
261 -3.3446 2.00000
262 -3.3237 2.00000
263 -3.2421 2.00000
264 -3.1733 2.00000
265 -3.1032 2.00000
266 -3.0484 2.00000
267 -2.9931 2.00000
268 -2.9787 2.00000
269 -2.8768 2.00000
270 -2.8089 2.00000
271 -2.7832 2.00001
272 -2.7210 2.00005
273 -2.6946 2.00011
274 -2.6631 2.00027
275 -2.6138 2.00097
276 -2.5962 2.00148
277 -2.5665 2.00289
278 -2.5311 2.00601
279 -2.4864 2.01358
280 -2.4593 2.02093
281 -2.3905 2.04894
282 -2.3517 2.06524
283 -2.3208 2.07091
284 -2.2961 2.06504
285 -2.2739 2.04738
286 -2.2439 1.99787
287 -2.2211 1.93527
288 -2.1602 1.64388
289 -2.1213 1.36818
290 -2.0239 0.57154
291 -1.9467 0.11819
292 -1.9112 0.00697
293 -1.8888 -0.03509
294 -1.8359 -0.07077
295 -1.7620 -0.04865
296 -1.6738 -0.01529
297 -1.6012 -0.00395
298 -1.5638 -0.00174
299 -1.4691 -0.00015
300 -1.4469 -0.00008
301 -1.3194 -0.00000
302 -1.2717 -0.00000
303 -1.2267 -0.00000
304 -1.1928 -0.00000
305 -1.1031 -0.00000
306 -1.0667 -0.00000
307 -1.0021 -0.00000
308 -0.9400 -0.00000
309 -0.8487 -0.00000
310 -0.7918 -0.00000
311 -0.7074 -0.00000
312 -0.6396 -0.00000
313 -0.6116 -0.00000
314 -0.5495 -0.00000
315 -0.4714 -0.00000
316 -0.4032 -0.00000
317 -0.3843 -0.00000
318 -0.3262 -0.00000
319 -0.2579 -0.00000
320 -0.2034 -0.00000
321 -0.1726 -0.00000
322 -0.1395 -0.00000
323 -0.0796 -0.00000
324 0.0091 -0.00000
325 0.0391 -0.00000
326 0.1093 -0.00000
327 0.1238 -0.00000
328 0.1606 -0.00000
329 0.1743 -0.00000
330 0.2277 -0.00000
331 0.2447 -0.00000
332 0.2912 -0.00000
333 0.3341 -0.00000
334 0.3761 -0.00000
335 0.3974 -0.00000
336 0.4556 -0.00000
337 0.4924 -0.00000
338 0.5183 -0.00000
339 0.5544 -0.00000
340 0.6195 -0.00000
341 0.6394 -0.00000
342 0.6601 -0.00000
343 0.7285 -0.00000
344 0.7411 -0.00000
345 0.7928 -0.00000
346 0.8095 -0.00000
347 0.8362 -0.00000
348 0.8449 -0.00000
349 0.9319 -0.00000
350 0.9431 -0.00000
351 0.9700 -0.00000
352 1.0100 -0.00000
353 1.0313 -0.00000
354 1.0853 -0.00000
355 1.1014 -0.00000
356 1.1491 -0.00000
357 1.1977 -0.00000
358 1.2250 -0.00000
359 1.2669 -0.00000
360 1.3174 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.497 27.209 0.003 0.020 0.001 0.005 0.038 0.002
27.209 37.975 0.004 0.028 0.002 0.006 0.053 0.003
0.003 0.004 4.332 0.000 -0.002 8.081 0.001 -0.004
0.020 0.028 0.000 4.331 -0.000 0.001 8.079 -0.000
0.001 0.002 -0.002 -0.000 4.328 -0.004 -0.000 8.073
0.005 0.006 8.081 0.001 -0.004 15.084 0.002 -0.007
0.038 0.053 0.001 8.079 -0.000 0.002 15.080 -0.000
0.002 0.003 -0.004 -0.000 8.073 -0.007 -0.000 15.070
total augmentation occupancy for first ion, spin component: 1
7.386 -3.480 -1.001 2.115 0.044 0.383 -0.819 -0.019
-3.480 1.952 0.682 -1.606 -0.019 -0.231 0.555 0.010
-1.001 0.682 2.981 -0.403 -0.561 -0.842 0.127 0.289
2.115 -1.606 -0.403 4.193 -0.271 0.120 -1.241 0.119
0.044 -0.019 -0.561 -0.271 3.493 0.291 0.121 -0.904
0.383 -0.231 -0.842 0.120 0.291 0.262 -0.041 -0.115
-0.819 0.555 0.127 -1.241 0.121 -0.041 0.392 -0.045
-0.019 0.010 0.289 0.119 -0.904 -0.115 -0.045 0.262
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 179560.19579178330.68737************ -177.74400 -40.57836 88.93902
Hartree183985.53059183033.08543************ -175.62505 -26.03761 102.99832
E(xc) -2230.39446 -2226.27843 -2226.54743 -1.91995 0.00912 0.05456
Local ************************360556.57462 294.51862 70.78146 -199.78411
n-local 2005.50688 1882.33220 1926.98822 41.96506 -2.49128 -2.90530
augment -165.44427 -151.93688 -168.65915 -4.83187 0.75088 0.80667
Kinetic 7474.80295 7394.00776 7437.09691 35.35059 4.51764 19.09034
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5226431 -30.1073294 -2.2082325 11.7133858 6.9518520 9.1994966
in kB -3.7811120 -6.1459471 -0.4507766 2.3911071 1.4191134 1.8779354
external PRESSURE = -3.4592785 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.351E+01 -.512E+02 0.186E+03 0.346E+01 0.501E+02 -.192E+03 -.419E+00 0.574E+00 0.485E+01 -.817E-03 0.202E-02 0.151E-02
-.258E+02 0.227E+02 0.160E+03 0.253E+02 -.223E+02 -.168E+03 -.558E+00 -.927E+00 0.735E+01 0.808E-03 -.225E-02 0.439E-03
0.255E+01 -.507E+01 0.406E+03 -.251E+01 0.511E+01 -.408E+03 0.217E-02 -.942E-01 0.167E+01 0.272E-03 -.266E-02 0.213E-02
0.304E+01 -.388E+01 0.408E+03 -.306E+01 0.402E+01 -.409E+03 0.122E+00 0.214E-01 0.142E+01 -.349E-04 -.119E-02 0.188E-02
0.366E+00 0.613E+01 0.290E+03 0.427E+00 -.576E+01 -.290E+03 -.340E+00 -.866E+00 0.471E-01 0.497E-03 0.637E-03 0.234E-02
0.181E+02 -.206E+02 0.165E+03 -.192E+02 0.234E+02 -.173E+03 0.175E+01 -.454E+01 0.684E+01 -.477E-04 -.352E-02 0.445E-02
0.171E+01 -.310E+01 0.516E+03 -.184E+01 0.328E+01 -.518E+03 0.140E+00 -.205E+00 0.256E+01 0.389E-03 -.209E-02 -.423E-04
0.266E+02 -.603E+02 0.187E+03 -.263E+02 0.597E+02 -.194E+03 0.714E+00 0.826E-01 0.658E+01 0.110E-02 -.297E-02 0.407E-02
-.676E+01 -.248E+01 0.421E+03 0.684E+01 0.227E+01 -.423E+03 0.129E+00 0.291E+00 0.162E+01 -.182E-03 -.344E-02 0.127E-02
0.538E+01 -.233E+01 0.414E+03 -.539E+01 0.222E+01 -.415E+03 0.540E-01 0.130E+00 0.135E+01 0.202E-03 -.381E-02 0.135E-02
0.406E+00 -.102E+02 0.290E+03 -.181E+01 0.944E+01 -.290E+03 0.119E+01 0.532E+00 0.262E+00 0.500E-05 -.355E-02 0.255E-02
-.364E+01 -.757E+01 0.185E+03 0.406E+01 0.661E+01 -.190E+03 -.102E+01 0.107E+01 0.401E+01 -.606E-03 0.589E-04 -.157E-02
-.118E+01 -.226E+01 0.520E+03 0.139E+01 0.195E+01 -.523E+03 -.168E+00 0.258E+00 0.257E+01 0.146E-03 -.354E-02 0.116E-02
-.186E+02 0.185E+02 0.223E+03 0.193E+02 -.189E+02 -.232E+03 -.143E+01 -.859E-02 0.887E+01 0.881E-04 0.110E-02 -.168E-02
-.503E+01 0.573E+01 0.423E+03 0.494E+01 -.572E+01 -.424E+03 -.665E-01 -.194E+00 0.895E+00 0.214E-03 0.278E-02 0.487E-03
-.611E+01 0.330E+01 0.412E+03 0.635E+01 -.343E+01 -.413E+03 -.363E+00 0.292E-01 0.122E+01 -.241E-03 0.146E-02 0.747E-03
-.188E+02 0.412E+01 0.300E+03 0.182E+02 -.440E+01 -.300E+03 0.594E+00 0.487E+00 -.688E-01 -.191E-03 -.649E-03 -.232E-05
-.537E+02 0.256E+02 0.202E+03 0.519E+02 -.250E+02 -.206E+03 0.162E+01 -.112E+01 0.285E+01 0.946E-03 0.273E-02 -.243E-02
-.356E+01 0.341E+01 0.522E+03 0.354E+01 -.368E+01 -.525E+03 -.230E-01 0.273E+00 0.235E+01 -.265E-03 0.232E-02 0.157E-02
-.166E+02 0.389E+02 0.173E+03 0.177E+02 -.402E+02 -.182E+03 -.165E+01 0.276E+01 0.108E+02 -.983E-04 0.133E-02 -.238E-02
0.780E-01 0.392E+01 0.411E+03 -.732E-01 -.370E+01 -.413E+03 -.295E+00 -.471E+00 0.159E+01 0.759E-03 0.311E-02 0.196E-02
-.406E+01 0.721E+01 0.406E+03 0.411E+01 -.683E+01 -.407E+03 0.983E-01 -.240E+00 0.116E+01 -.923E-03 0.377E-02 0.205E-02
-.862E+01 0.202E+02 0.302E+03 0.884E+01 -.200E+02 -.300E+03 0.922E-01 -.586E+00 -.178E+01 0.376E-04 0.340E-02 -.209E-03
-.144E+01 0.393E+01 0.516E+03 0.146E+01 -.337E+01 -.519E+03 0.198E-01 -.635E+00 0.289E+01 -.220E-03 0.335E-02 0.469E-03
-.485E+01 -.572E+01 0.409E+03 0.497E+01 0.527E+01 -.410E+03 0.484E-01 0.474E+00 0.159E+01 -.800E-03 0.720E-04 0.244E-02
-.815E+01 -.113E+02 0.279E+03 0.734E+01 0.111E+02 -.280E+03 0.437E+00 0.908E+00 0.164E+01 -.475E-03 0.197E-02 0.250E-02
0.410E+01 0.908E+00 0.401E+03 -.404E+01 -.107E+01 -.403E+03 -.148E+00 0.131E+00 0.947E+00 0.306E-03 0.158E-02 0.275E-02
-.116E+02 -.222E+02 0.172E+03 0.127E+02 0.206E+02 -.178E+03 -.151E+01 0.226E+01 0.565E+01 -.492E-03 -.867E-03 0.159E-02
-.992E+00 -.174E+01 0.512E+03 0.117E+01 0.133E+01 -.515E+03 -.154E+00 0.376E+00 0.243E+01 -.497E-04 0.348E-03 0.126E-03
0.378E+02 -.230E+02 0.162E+03 -.362E+02 0.229E+02 -.172E+03 -.827E+00 0.904E+00 0.918E+01 0.189E-02 -.333E-02 0.480E-02
-.363E+00 -.328E+01 0.517E+03 0.551E+00 0.319E+01 -.520E+03 -.211E+00 0.115E+00 0.295E+01 -.576E-03 -.720E-03 -.116E-03
0.393E+00 -.101E+02 0.427E+03 -.300E+00 0.988E+01 -.429E+03 -.971E-02 0.123E+00 0.151E+01 -.253E-03 -.395E-02 0.137E-02
0.660E+01 -.247E+02 0.293E+03 -.683E+01 0.246E+02 -.294E+03 -.163E-01 0.498E+00 0.139E+01 -.130E-03 -.309E-02 0.237E-02
-.647E+01 -.100E+02 0.411E+03 0.642E+01 0.987E+01 -.412E+03 0.619E-01 0.123E+00 0.963E+00 -.286E-03 -.381E-02 0.187E-02
-.145E+02 -.819E+01 0.295E+03 0.133E+02 0.767E+01 -.295E+03 0.120E+01 0.376E+00 -.564E+00 0.398E-04 -.213E-02 0.348E-02
-.461E+01 -.236E+02 0.207E+03 0.590E+01 0.222E+02 -.213E+03 -.142E+01 0.977E+00 0.463E+01 -.443E-03 -.191E-02 0.463E-02
-.192E+01 -.665E+01 0.522E+03 0.204E+01 0.616E+01 -.525E+03 -.958E-01 0.496E+00 0.282E+01 -.268E-03 -.374E-02 0.296E-03
0.137E+02 0.437E+02 0.190E+03 -.154E+02 -.433E+02 -.199E+03 0.102E+01 0.445E+00 0.899E+01 0.425E-03 0.548E-03 -.201E-03
0.368E+01 -.339E+01 0.524E+03 -.368E+01 0.329E+01 -.527E+03 -.275E-01 0.181E+00 0.265E+01 0.803E-04 -.368E-02 0.579E-03
0.548E+01 0.329E+01 0.411E+03 -.562E+01 -.332E+01 -.412E+03 -.108E+00 -.128E+00 0.130E+01 -.136E-03 -.320E-03 0.643E-03
0.152E+02 0.893E+01 0.294E+03 -.136E+02 -.818E+01 -.293E+03 -.163E+01 -.647E+00 -.332E+00 -.183E-03 -.166E-02 0.396E-03
0.270E+01 0.278E+01 0.426E+03 -.273E+01 -.233E+01 -.427E+03 0.213E+00 -.269E+00 0.101E+01 0.300E-03 -.194E-02 0.741E-03
-.329E+01 0.418E+01 0.324E+03 0.273E+01 -.450E+01 -.323E+03 0.955E+00 -.493E+00 -.123E+01 -.784E-04 -.258E-02 0.165E-02
0.344E+02 -.375E+02 0.191E+03 -.350E+02 0.391E+02 -.195E+03 0.903E+00 -.442E+01 0.211E+01 -.204E-03 0.293E-02 -.160E-02
0.357E+01 0.169E+01 0.523E+03 -.350E+01 -.187E+01 -.526E+03 -.340E-01 0.141E+00 0.253E+01 -.855E-05 -.947E-03 0.132E-02
0.950E+01 -.291E+02 0.192E+03 -.100E+02 0.290E+02 -.197E+03 0.266E+00 -.318E+00 0.372E+01 -.637E-03 0.468E-03 -.374E-02
0.109E+00 0.176E+01 0.518E+03 -.192E+00 -.196E+01 -.520E+03 0.503E-01 0.268E+00 0.264E+01 -.102E-03 0.591E-03 0.162E-02
0.192E+01 0.675E+01 0.409E+03 -.194E+01 -.700E+01 -.411E+03 0.289E-01 0.357E+00 0.163E+01 0.536E-03 0.466E-02 0.200E-02
0.171E+01 0.130E+01 0.287E+03 -.979E+00 -.972E+00 -.287E+03 -.901E+00 0.261E+00 -.140E-01 -.567E-05 0.319E-02 0.311E-03
0.857E+01 0.649E+01 0.418E+03 -.852E+01 -.652E+01 -.419E+03 -.922E-01 -.545E-02 0.135E+01 0.191E-03 0.369E-02 0.791E-03
0.148E+02 -.411E+01 0.289E+03 -.148E+02 0.385E+01 -.289E+03 -.242E+00 0.463E+00 -.141E+00 -.230E-03 0.191E-02 -.648E-03
-.114E+02 -.469E+00 0.158E+03 0.107E+02 0.661E+00 -.166E+03 0.316E-01 -.316E+00 0.687E+01 -.907E-03 0.307E-02 0.219E-02
0.220E+01 0.371E+01 0.518E+03 -.223E+01 -.392E+01 -.520E+03 0.653E-01 0.123E+00 0.260E+01 0.340E-03 0.415E-02 0.111E-02
0.175E+02 0.313E+02 0.157E+03 -.164E+02 -.306E+02 -.163E+03 0.254E+00 -.886E+00 0.471E+01 -.582E-04 0.148E-02 0.118E-02
-.138E+01 0.431E+01 0.514E+03 0.142E+01 -.434E+01 -.517E+03 -.118E+00 0.109E+00 0.287E+01 -.536E-03 0.431E-02 0.909E-03
0.315E+01 0.148E+02 0.281E+03 -.350E+01 -.149E+02 -.281E+03 0.250E+00 -.306E+00 -.333E+00 0.181E-03 0.308E-02 0.253E-02
0.221E+01 0.205E+01 0.516E+03 -.231E+01 -.179E+01 -.518E+03 0.860E-01 -.229E+00 0.226E+01 0.543E-03 0.232E-02 0.267E-03
0.143E+02 -.511E+01 0.285E+03 -.127E+02 0.595E+01 -.284E+03 -.156E+01 -.297E+00 -.440E+00 0.245E-04 -.969E-03 0.283E-02
-.119E+01 -.514E+01 0.515E+03 0.102E+01 0.509E+01 -.518E+03 0.114E+00 0.721E-01 0.251E+01 0.148E-03 -.311E-02 0.225E-03
-.977E+01 -.242E+02 0.302E+03 0.913E+01 0.239E+02 -.302E+03 -.477E-01 0.131E+01 0.289E-01 -.110E-03 -.384E-02 0.207E-02
-.218E+01 -.785E+00 0.526E+03 0.234E+01 0.794E+00 -.529E+03 -.202E+00 0.370E-02 0.276E+01 0.136E-03 -.257E-02 0.131E-02
0.294E+01 0.735E+01 0.314E+03 -.200E+01 -.730E+01 -.314E+03 -.753E+00 -.570E-01 -.378E+00 0.366E-03 0.793E-03 -.552E-03
0.108E+01 0.477E+01 0.525E+03 -.106E+01 -.423E+01 -.527E+03 -.285E-01 -.492E+00 0.239E+01 0.246E-03 0.301E-02 0.118E-02
0.145E+02 0.142E+02 0.295E+03 -.122E+02 -.133E+02 -.294E+03 -.205E+01 -.928E+00 -.128E+00 0.454E-04 0.325E-02 0.700E-03
-.233E+02 0.339E+02 -.357E+03 0.287E+02 -.503E+02 0.368E+03 -.561E+01 0.166E+02 -.106E+02 0.262E-03 -.234E-03 0.141E-02
0.470E+02 -.208E+02 -.730E+03 -.646E+02 0.263E+02 0.744E+03 0.178E+02 -.548E+01 -.138E+02 0.188E-02 0.603E-03 0.377E-02
-.435E+02 0.426E+02 -.313E+03 0.545E+02 -.495E+02 0.325E+03 -.113E+02 0.733E+01 -.111E+02 -.250E-03 0.292E-02 0.177E-02
0.223E+02 0.507E+02 -.546E+02 -.206E+02 -.624E+02 0.514E+02 -.115E+01 0.116E+02 0.348E+01 0.331E-02 0.172E-02 -.973E-03
-.540E+00 0.176E+02 -.407E+03 0.167E+01 -.138E+02 0.419E+03 -.616E+00 -.443E+01 -.124E+02 -.103E-02 0.326E-02 0.265E-02
-.491E+02 0.935E+02 -.687E+03 0.524E+02 -.108E+03 0.700E+03 -.341E+01 0.143E+02 -.123E+02 -.167E-03 0.343E-02 0.417E-02
0.143E+02 0.342E+00 -.306E+03 -.250E+02 -.181E+01 0.318E+03 0.107E+02 0.181E+01 -.127E+02 -.131E-02 0.285E-02 -.237E-02
-.376E+02 -.433E+02 -.246E+03 0.477E+02 0.611E+02 0.249E+03 -.103E+02 -.183E+02 -.295E+01 -.383E-02 -.205E-02 -.119E-02
-.176E+02 0.594E+02 -.773E+02 0.173E+02 -.809E+02 0.714E+02 -.167E+00 0.214E+02 0.582E+01 0.127E-02 -.403E-03 0.289E-02
-.337E+01 -.818E+02 -.306E+03 -.169E+00 0.868E+02 0.309E+03 0.358E+01 -.490E+01 -.255E+01 0.113E-02 -.567E-02 0.417E-02
-.317E+02 -.708E+02 -.625E+03 0.494E+02 0.824E+02 0.627E+03 -.181E+02 -.118E+02 -.229E+01 -.893E-03 0.200E-04 0.657E-02
0.827E+01 0.513E+01 -.188E+03 -.804E+01 -.883E+01 0.189E+03 -.924E-01 0.430E+01 -.359E+00 0.823E-03 -.924E-03 0.447E-02
0.597E+01 -.419E+02 -.167E+03 -.896E+01 0.484E+02 0.167E+03 0.302E+01 -.657E+01 0.451E+00 -.947E-04 -.365E-02 0.315E-02
-.313E+02 -.499E+02 -.274E+03 0.338E+02 0.546E+02 0.277E+03 -.250E+01 -.481E+01 -.287E+01 0.643E-03 -.303E-02 0.307E-02
-.466E+02 -.870E+02 -.611E+03 0.613E+02 0.983E+02 0.618E+03 -.150E+02 -.116E+02 -.793E+01 0.181E-02 -.350E-02 0.510E-02
-.249E+02 0.540E+02 -.790E+02 0.291E+02 -.742E+02 0.769E+02 -.415E+01 0.201E+02 0.239E+01 0.195E-02 0.901E-03 0.385E-02
0.312E+02 -.104E+01 -.637E+03 -.474E+02 0.386E+01 0.645E+03 0.164E+02 -.280E+01 -.898E+01 0.135E-02 -.712E-03 0.287E-02
-.391E+02 -.641E+02 -.218E+03 0.530E+02 0.709E+02 0.209E+03 -.137E+02 -.697E+01 0.900E+01 0.149E-02 0.528E-03 0.264E-02
-.556E+02 0.391E+02 -.316E+03 0.606E+02 -.462E+02 0.312E+03 -.484E+01 0.744E+01 0.483E+01 -.197E-03 0.737E-02 -.284E-03
0.279E+02 0.336E+01 -.842E+02 -.423E+02 0.119E+02 0.814E+02 0.143E+02 -.153E+02 0.261E+01 0.374E-02 0.375E-02 -.165E-02
-.462E+02 0.646E+02 -.245E+03 0.540E+02 -.734E+02 0.248E+03 -.793E+01 0.865E+01 -.339E+01 0.703E-03 0.439E-02 0.516E-03
0.635E+02 0.500E+02 -.121E+03 -.666E+02 -.550E+02 0.116E+03 0.378E+01 0.498E+01 0.550E+01 0.138E-02 0.283E-02 -.173E-02
-.371E+02 -.144E+02 -.120E+03 0.388E+02 -.162E+01 0.123E+03 -.152E+01 0.160E+02 -.272E+01 0.725E-03 -.209E-02 0.113E-02
-.126E+03 -.123E+02 -.219E+03 0.147E+03 0.162E+02 0.218E+03 -.215E+02 -.305E+01 0.213E+01 0.809E-04 0.700E-03 -.649E-03
0.204E+01 0.616E+02 -.669E+03 -.773E+00 -.751E+02 0.681E+03 -.132E+01 0.140E+02 -.121E+02 -.556E-03 0.252E-02 0.253E-02
0.721E+02 0.118E+02 -.381E+03 -.817E+02 -.924E+01 0.403E+03 0.951E+01 -.226E+01 -.213E+02 0.172E-02 0.335E-02 -.216E-02
0.606E+02 0.818E+02 -.252E+03 -.602E+02 -.956E+02 0.251E+03 -.656E+00 0.140E+02 0.103E+01 0.925E-03 0.139E-02 -.533E-03
0.706E+02 -.514E+02 0.414E+02 -.812E+02 0.602E+02 -.470E+02 0.104E+02 -.880E+01 0.588E+01 -.126E-02 -.215E-02 -.817E-03
-.195E+02 -.274E+02 -.271E+03 0.283E+02 0.384E+02 0.262E+03 -.860E+01 -.110E+02 0.925E+01 0.205E-02 0.666E-03 -.557E-03
0.219E+02 0.116E+02 -.409E+03 -.231E+02 -.226E+02 0.420E+03 0.584E+00 0.107E+02 -.116E+02 0.634E-03 -.434E-02 0.226E-02
0.427E+02 -.266E+02 -.514E+03 -.631E+02 0.378E+02 0.508E+03 0.207E+02 -.110E+02 0.683E+01 0.218E-03 -.141E-02 0.654E-02
0.476E+01 -.512E+02 -.463E+03 0.947E+01 0.564E+02 0.461E+03 -.143E+02 -.556E+01 0.192E+01 0.144E-02 -.531E-02 0.402E-02
0.224E+02 -.143E+02 -.748E+02 -.288E+02 0.257E+02 0.714E+02 0.631E+01 -.115E+02 0.369E+01 -.301E-03 0.560E-03 0.294E-02
0.703E+02 0.365E+02 -.304E+03 -.814E+02 -.305E+02 0.302E+03 0.108E+02 -.570E+01 0.181E+01 0.177E-03 0.125E-02 -.223E-02
0.444E+01 -.561E+02 -.338E+03 0.161E+00 0.664E+02 0.348E+03 -.443E+01 -.104E+02 -.939E+01 0.155E-03 0.162E-02 0.427E-03
0.201E+01 0.322E+02 0.959E+02 0.238E+00 -.358E+02 -.107E+03 -.203E+01 0.303E+01 0.117E+02 -.248E-02 0.388E-02 -.908E-03
-.383E+02 0.134E+03 -.627E+03 0.385E+02 -.159E+03 0.618E+03 -.730E+00 0.257E+02 0.829E+01 0.343E-03 0.376E-02 0.165E-02
0.324E+02 -.805E+01 -.284E+03 -.313E+02 0.976E+01 0.285E+03 -.112E+01 -.183E+01 -.125E+01 0.112E-02 0.849E-03 0.221E-03
-.477E+02 -.126E+02 -.348E+03 0.449E+02 0.966E+01 0.348E+03 0.298E+01 0.321E+01 -.191E+00 -.167E-02 0.732E-03 0.105E-02
0.194E+02 -.183E+02 -.347E+03 -.150E+02 0.152E+02 0.344E+03 -.422E+01 0.314E+01 0.348E+01 0.176E-03 -.369E-03 -.450E-03
-.504E+01 0.254E+02 -.339E+03 0.684E+01 -.237E+02 0.340E+03 -.181E+01 -.156E+01 -.554E+00 -.355E-04 0.246E-05 0.715E-03
0.203E+02 -.314E+02 -.345E+03 -.139E+02 0.308E+02 0.342E+03 -.621E+01 0.498E+00 0.328E+01 -.101E-02 -.185E-02 -.124E-02
0.383E+01 -.782E+01 -.364E+03 -.566E+01 0.849E+01 0.365E+03 0.212E+01 -.452E+00 -.367E+00 -.161E-02 -.176E-02 -.154E-03
-.206E+01 0.185E+02 -.250E+03 0.349E+01 -.152E+02 0.250E+03 -.154E+01 -.315E+01 -.282E+00 0.556E-03 0.120E-03 0.753E-03
-.163E+02 -.206E+02 -.371E+03 0.148E+02 0.174E+02 0.368E+03 0.157E+01 0.326E+01 0.240E+01 0.426E-03 0.518E-03 0.337E-03
0.465E+01 0.113E+02 -.347E+03 -.494E+01 -.102E+02 0.348E+03 0.440E+00 -.943E+00 -.116E+01 0.861E-03 0.197E-02 0.408E-03
0.208E+02 0.550E+02 -.308E+03 -.144E+02 -.567E+02 0.306E+03 -.617E+01 0.169E+01 0.296E+01 0.789E-03 0.142E-02 0.251E-04
-.454E+02 -.765E+02 -.263E+03 0.451E+02 0.726E+02 0.265E+03 0.145E+00 0.401E+01 -.258E+01 -.358E-04 0.132E-02 -.489E-03
-.407E+02 0.736E+01 -.279E+03 0.382E+02 -.632E+01 0.280E+03 0.267E+01 -.768E+00 -.161E+01 -.464E-03 -.932E-03 -.422E-03
-.317E+02 0.284E+02 -.268E+03 0.270E+02 -.312E+02 0.268E+03 0.456E+01 0.309E+01 0.408E+00 -.104E-02 0.139E-02 -.204E-04
0.387E+02 0.127E+02 -.207E+03 -.381E+02 -.117E+02 0.212E+03 -.346E+00 -.129E+01 -.468E+01 0.115E-03 0.109E-02 -.949E-03
0.276E+02 -.370E+02 -.404E+03 -.275E+02 0.401E+02 0.403E+03 0.258E+00 -.291E+01 0.115E+01 0.742E-03 0.624E-03 0.105E-03
0.162E+02 0.645E+01 -.224E+03 -.182E+02 -.370E+01 0.223E+03 0.188E+01 -.264E+01 0.151E+01 0.118E-02 -.133E-02 -.294E-03
-.923E+01 -.733E+01 -.351E+03 0.989E+01 0.103E+02 0.344E+03 -.182E+00 -.324E+01 0.719E+01 -.525E-03 -.258E-02 0.715E-03
-.330E+02 -.105E+01 -.386E+03 0.327E+02 -.240E+01 0.386E+03 0.345E+00 0.366E+01 0.179E+00 -.547E-03 -.548E-03 0.577E-03
0.185E+02 0.256E+02 -.255E+03 -.192E+02 -.218E+02 0.256E+03 0.353E+00 -.359E+01 -.989E+00 0.111E-02 0.630E-03 0.973E-03
0.373E+01 0.172E+02 -.429E+03 -.497E+01 -.127E+02 0.426E+03 0.121E+01 -.438E+01 0.180E+01 -.581E-03 0.950E-03 -.142E-03
-.299E+02 -.182E+02 -.342E+03 0.304E+02 0.145E+02 0.342E+03 -.340E+00 0.381E+01 -.462E+00 -.155E-02 0.143E-02 0.856E-03
0.431E+02 0.202E+02 -.356E+03 -.389E+02 -.223E+02 0.357E+03 -.383E+01 0.138E+01 -.518E+00 0.121E-03 -.646E-03 0.232E-03
-.733E+01 0.353E+02 -.335E+03 0.756E+01 -.322E+02 0.334E+03 -.243E+00 -.279E+01 0.121E+01 -.855E-03 0.163E-02 0.498E-03
0.111E+02 -.138E+02 -.297E+03 -.140E+02 0.159E+02 0.298E+03 0.310E+01 -.191E+01 -.107E+01 0.666E-03 -.399E-02 0.718E-04
-.501E+01 -.173E+00 -.267E+03 0.502E+01 0.152E+00 0.267E+03 -.790E-02 0.208E-01 -.112E+00 0.135E-03 0.547E-03 -.651E-03
0.133E+03 -.170E+02 -.564E+03 -.133E+03 0.166E+02 0.564E+03 0.743E+00 0.212E+00 0.483E+00 0.107E-02 0.336E-02 0.907E-03
0.128E+02 -.670E+02 -.548E+03 -.138E+02 0.697E+02 0.553E+03 0.132E+01 -.162E+01 -.596E+01 0.165E-03 0.166E-02 0.199E-03
-.923E+02 0.276E+02 -.611E+03 0.922E+02 -.279E+02 0.612E+03 -.129E+01 0.113E+01 0.181E+01 0.105E-02 0.353E-02 -.272E-02
0.436E+02 -.299E+02 -.681E+02 -.482E+02 0.329E+02 0.683E+02 0.460E+01 -.301E+01 -.134E+00 -.673E-04 0.178E-03 -.219E-03
0.982E+01 0.506E+02 -.782E+02 -.109E+02 -.557E+02 0.799E+02 0.111E+01 0.512E+01 -.169E+01 0.678E-04 0.166E-03 -.105E-03
-.216E+02 0.131E+01 -.317E+02 0.236E+02 -.145E+01 0.266E+02 -.198E+01 0.142E+00 0.511E+01 0.102E-03 0.219E-03 -.664E-04
0.450E+02 0.581E+02 -.138E+03 -.476E+02 -.641E+02 0.138E+03 0.236E+01 0.530E+01 0.433E-01 0.232E-03 0.134E-02 0.560E-04
0.497E+02 -.376E+02 -.106E+03 -.530E+02 0.409E+02 0.102E+03 0.320E+01 -.283E+01 0.376E+01 0.290E-03 0.492E-03 0.553E-03
0.293E+02 -.314E+02 -.181E+03 -.300E+02 0.340E+02 0.186E+03 0.891E+00 -.251E+01 -.504E+01 -.576E-04 0.766E-03 -.123E-03
-.137E+02 -.787E+02 -.122E+03 0.148E+02 0.835E+02 0.121E+03 -.103E+01 -.504E+01 0.101E+01 -.209E-03 -.192E-03 0.267E-03
0.247E+02 0.101E+02 -.121E+03 -.254E+02 -.101E+02 0.123E+03 0.221E+00 0.566E+00 -.226E+01 0.176E-03 0.464E-03 -.851E-04
-.370E+02 -.222E+02 -.893E+02 0.408E+02 0.244E+02 0.927E+02 -.374E+01 -.225E+01 -.335E+01 0.348E-04 0.552E-04 -.251E-03
-.209E+02 -.468E+02 -.166E+03 0.217E+02 0.497E+02 0.168E+03 -.602E+00 -.389E+01 -.294E+01 -.906E-04 0.326E-03 -.448E-03
0.102E+02 0.495E+02 -.168E+03 -.118E+02 -.528E+02 0.170E+03 0.192E+01 0.355E+01 -.317E+01 0.246E-03 0.111E-02 -.314E-03
-.681E+02 0.235E+02 -.123E+03 0.749E+02 -.259E+02 0.121E+03 -.542E+01 0.210E+01 0.242E+01 -.590E-03 0.101E-02 0.415E-04
-----------------------------------------------------------------------------------------------
0.340E+02 -.314E+02 -.842E+02 0.426E-13 0.103E-12 0.523E-11 -.342E+02 0.314E+02 0.841E+02 0.190E-01 0.352E-01 0.129E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.470476 -0.547175 -0.793431
-2.39143 18.28492 10.79530 -1.136357 -0.494323 -0.243858
8.90215 15.88120 8.06106 0.047653 -0.058169 0.031511
0.13751 17.08306 8.06106 0.108498 0.165454 0.044242
-0.53805 18.88584 9.42818 0.455244 -0.492510 0.124519
-1.04031 14.67935 10.79530 0.664668 -1.726491 -0.908160
-1.71587 16.48213 6.69394 0.014727 -0.024561 -0.080561
7.72433 13.47749 10.79530 0.979914 -0.568643 -0.106278
6.54652 11.07378 8.06106 0.210289 0.076999 0.045316
10.25328 12.27563 8.06106 0.039744 0.017242 -0.044301
9.57771 14.07842 9.42818 -0.208383 -0.221007 0.218467
9.07546 9.87192 10.79530 -0.602982 0.108001 -1.272456
8.39990 11.67470 6.69394 0.043863 -0.054877 -0.115549
5.36870 8.67006 10.79530 -0.798312 -0.423953 0.554357
4.19088 6.26635 8.06106 -0.155243 -0.182198 -0.070168
7.89764 7.46821 8.06106 -0.116571 -0.095068 0.015981
7.22208 9.27099 9.42818 0.003354 0.198652 0.328982
6.71982 5.06449 10.79530 -0.211053 -0.451598 -0.981539
6.04426 6.86728 6.69394 -0.044285 0.004116 -0.006982
3.01306 3.86264 10.79530 -0.604086 1.472169 1.482110
1.83524 1.45892 8.06106 -0.288932 -0.249613 0.085803
5.54200 2.66078 8.06106 0.144808 0.137507 0.014739
4.86644 4.46357 9.42818 0.314381 -0.312614 -0.320404
3.68862 2.05985 6.69394 0.045765 -0.064953 -0.086213
3.84427 18.28492 8.06106 0.178144 0.022621 0.014846
6.21756 0.85800 9.42818 -0.379020 0.711426 0.476581
10.59988 0.25707 8.06106 -0.085072 -0.031938 -0.136425
6.37321 17.08306 10.79530 -0.413767 0.661756 -0.725852
5.69765 18.88584 6.69394 0.022084 -0.034632 -0.078118
2.66645 15.88120 10.79530 0.845061 0.771498 -0.095554
1.99089 17.68399 6.69394 -0.023952 0.016565 -0.183743
1.48863 13.47749 8.06106 0.083177 -0.116028 0.041963
0.81307 15.28027 9.42818 -0.247361 0.357077 0.394572
5.19539 14.67935 8.06106 0.010488 -0.024313 -0.019439
4.51983 16.48213 9.42818 -0.092289 -0.144058 -0.103163
4.01758 12.27563 10.79530 -0.129850 -0.433682 -0.447390
3.34201 14.07842 6.69394 0.022872 0.001876 -0.165533
0.31082 11.07378 10.79530 -0.667515 0.843266 0.710594
-0.36475 12.87656 6.69394 -0.026589 0.076886 -0.108102
-0.86700 8.67006 8.06106 -0.245170 -0.158154 0.037611
-1.54256 10.47285 9.42818 0.024494 0.099941 0.295696
2.83976 9.87192 8.06106 0.181469 0.179065 0.032312
2.16420 11.67470 9.42818 0.402643 -0.809089 -0.379609
1.66194 7.46821 10.79530 0.298786 -2.791897 -2.179881
0.98638 9.27099 6.69394 0.029347 -0.038276 -0.027494
10.42658 6.26635 10.79530 -0.259623 -0.474503 -0.899038
9.75102 8.06914 6.69394 -0.032217 0.068167 -0.115765
9.24876 3.86264 8.06106 0.017314 0.105275 0.046586
8.57320 5.66542 9.42818 -0.170048 0.591843 0.323418
0.48412 5.06449 8.06106 -0.049756 -0.037320 0.048812
-0.19144 6.86728 9.42818 -0.210005 0.208598 0.345107
11.77770 2.66078 10.79530 -0.620727 -0.121114 -0.459201
11.10214 4.46357 6.69394 0.034754 -0.088460 -0.125768
8.07094 1.45892 10.79530 1.368512 -0.187519 -1.028467
7.39538 3.26171 6.69394 -0.073352 0.077472 -0.193265
9.92432 2.05985 9.42818 -0.094529 -0.349481 0.162322
-0.01814 0.85800 6.69394 -0.020643 0.036698 -0.086517
8.22659 17.68399 9.42818 0.027011 0.534441 0.064992
7.04877 15.28027 6.69394 -0.056134 0.015841 -0.090791
5.87095 12.87656 9.42818 -0.678997 0.975601 0.053400
4.69314 10.47285 6.69394 -0.035730 0.010587 -0.136582
3.51532 8.06914 9.42818 0.196028 -0.010365 -0.158158
2.33750 5.66542 6.69394 -0.006278 0.053432 -0.065618
1.15968 3.26171 9.42818 0.218020 0.002570 -0.017874
6.70281 16.57679 12.39602 -0.188146 0.255729 0.039862
7.88511 19.02571 13.81766 0.274252 -0.010395 -0.271926
8.66919 2.06592 12.26476 -0.299163 0.373230 0.177544
10.35734 4.75210 11.59219 0.537999 -0.119672 0.348417
11.32424 2.53101 12.46805 0.517613 -0.684469 0.043961
8.11311 7.05696 13.80399 -0.133239 0.010460 0.296423
9.21397 9.46835 12.40888 0.072643 0.349088 -0.209954
10.58389 7.18485 12.22731 -0.233116 -0.507207 0.058650
7.74573 11.96890 11.74626 -0.462812 -0.035475 -0.087542
8.49002 14.14882 12.26375 0.040461 0.107420 0.415591
10.24260 11.96681 13.39648 -0.442182 -0.133282 0.465715
9.44091 17.11127 11.96385 0.133791 0.591512 -0.008896
3.19417 13.34442 11.88187 0.023094 -0.087958 0.259969
3.77285 15.83613 12.13722 0.061507 -0.133419 -0.035656
5.66544 13.67423 13.28003 -0.316591 -0.344145 -0.108251
2.09344 18.18412 11.63463 0.119631 -0.116802 0.233738
6.26674 1.27956 13.32163 0.187289 0.021576 -0.140700
4.99625 18.35707 12.06907 0.105750 -0.093913 0.070239
4.13422 3.96741 12.28530 0.133719 0.409296 0.111304
5.97882 6.21213 11.76786 -0.155491 -0.043990 -0.214610
6.90031 3.98443 12.11436 -0.184203 -0.108314 -0.064070
4.01981 8.98960 12.03203 0.692680 -0.007215 0.087439
4.89184 11.30613 11.85825 0.225831 0.011178 0.265438
6.36327 8.59776 12.27655 -0.519023 0.825779 0.193295
0.07693 5.29957 13.54776 -0.048608 0.413181 -0.079272
1.56681 7.60874 12.46509 -0.105185 0.334742 -0.129807
-0.38415 10.26875 12.22652 -0.209798 0.221230 -0.003622
0.12995 12.81402 11.24903 -0.139388 0.003722 0.339336
1.88258 10.84050 12.28433 0.207285 0.053301 -0.007771
-1.29364 14.98532 12.48510 -0.607377 -0.333221 -0.248222
-0.47527 17.57917 12.91848 0.251256 0.129525 0.444404
1.37176 15.05612 12.63116 -0.088913 -0.426044 0.435884
0.46099 0.57287 11.60949 -0.049107 -0.078729 0.314617
2.07020 2.99020 12.22291 -0.275721 0.273027 -0.583796
3.58201 0.73031 12.27625 0.180686 -0.068156 0.076227
2.12773 5.64022 11.12192 0.217333 -0.507407 0.740343
4.74222 8.75322 14.67390 -0.478766 0.183050 -0.018229
9.77615 3.50513 12.79163 0.036400 -0.112373 0.163797
9.50325 7.98611 13.51582 0.160335 0.302603 0.051864
8.66044 12.56116 13.23125 0.217209 0.062196 -0.320142
8.10441 17.39193 13.33669 -0.004497 0.150655 0.275051
4.09443 14.36682 13.14002 0.261210 -0.068142 0.106410
4.97029 16.84290 13.17333 0.292547 0.213965 0.326731
3.46181 18.92205 12.70695 -0.109222 0.184969 0.294089
7.27414 2.68430 13.36416 0.101640 0.074005 0.064055
5.46673 4.78985 13.15507 0.147967 0.155789 -0.057612
6.50036 7.08864 13.25818 0.210622 -0.044708 0.385866
5.24664 9.67707 13.27210 -0.150538 0.097702 -0.042421
6.14514 12.02092 12.95213 0.077403 0.271490 0.148849
1.56783 5.76018 12.85943 -0.121518 0.313221 0.336178
2.42845 9.20457 12.73905 0.198843 -0.233933 0.074981
0.67196 11.04735 13.70165 0.367697 0.174495 -0.226941
1.43602 13.26963 12.39549 -0.135483 0.110102 0.301622
0.01219 15.97173 13.18135 0.479248 -0.251458 -0.108567
1.01444 18.43553 13.34468 -0.011560 0.207145 0.181206
1.92332 1.27476 12.60284 -0.390025 0.198508 0.362662
2.94974 3.73656 13.73628 -0.035050 0.062686 -0.612515
12.02786 1.03196 13.32802 0.116658 0.027174 0.080812
10.90063 5.77369 13.45532 0.420099 -0.689380 0.285248
10.65234 10.27030 13.30883 -0.013257 0.292110 0.319455
9.46718 15.49837 12.87664 0.141713 0.194812 0.278746
6.60395 9.21612 22.52893 0.008288 0.000573 0.004093
2.88901 9.47652 16.27427 0.483903 -0.106600 0.176357
4.36597 9.46748 15.91419 0.320603 1.114609 -1.397251
5.30704 9.03541 16.96938 -1.367938 0.763676 3.004347
5.68603 9.81618 22.55328 -0.001248 0.000460 -0.003257
6.38221 8.19539 22.86355 0.000165 -0.001830 -0.001828
6.99853 9.18842 21.50551 -0.001418 0.000126 -0.001824
2.45791 8.48692 16.27573 -0.216014 -0.704191 0.244333
2.29645 10.03344 15.55969 -0.021731 0.446603 0.089146
2.74591 9.94985 17.23925 0.146437 0.074407 0.635674
4.58970 10.54356 15.67976 0.101368 -0.255823 0.180224
2.17462 9.03740 14.27089 -0.490478 0.500334 -0.262893
7.35016 9.66440 23.19637 0.000568 -0.000557 -0.001902
5.45299 9.94010 17.64663 0.255785 -0.952580 -0.469252
4.87724 8.25005 17.64925 0.286830 0.244500 -0.564455
6.21736 8.69641 16.56243 1.412637 -0.328638 -0.444600
-----------------------------------------------------------------------------------
total drift: -0.136085 0.032554 0.057987
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -781.5945815768 eV
energy without entropy= -781.6342879837 energy(sigma->0) = -781.60781705
d Force = 0.9636625E-01[ 0.197E-02, 0.191E+00] d Energy = 0.9579990E-01 0.566E-03
d Force = 0.2853446E+03[ 0.287E+03, 0.284E+03] d Ewald = 0.2853495E+03-0.490E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.2915993E-01 (-0.2397888E+02)
number of electron 577.9999993 magnetization
augmentation part 8.5507620 magnetization
free energy = -0.781565417397E+03 energy without entropy= -0.781626567593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.6239898E+00 (-0.6928596E+00)
number of electron 577.9999991 magnetization
augmentation part 8.5926944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
0.6892
free energy = -0.782189407193E+03 energy without entropy= -0.782217552800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.2940409E-01 (-0.3621090E-01)
number of electron 577.9999991 magnetization
augmentation part 8.5715087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
0.6976 0.6976
free energy = -0.782160003099E+03 energy without entropy= -0.782241423207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.2762603E-01 (-0.1859776E-01)
number of electron 577.9999991 magnetization
augmentation part 8.5637457 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
1.5104 1.0439 0.3475
free energy = -0.782132377064E+03 energy without entropy= -0.782169162344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.1685086E-01 (-0.1079647E-01)
number of electron 577.9999991 magnetization
augmentation part 8.5479731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
1.5742 1.0012 0.8539 0.3369
free energy = -0.782115526208E+03 energy without entropy= -0.782170526574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.3109503E-03 (-0.2863156E-02)
number of electron 577.9999991 magnetization
augmentation part 8.5377823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
1.8910 0.9985 0.9985 0.3354 0.7328
free energy = -0.782115837159E+03 energy without entropy= -0.782168340353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.7307570E-04 (-0.1134541E-02)
number of electron 577.9999991 magnetization
augmentation part 8.5472991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.1287 0.9828 0.9828 0.3358 0.7195 0.7195
free energy = -0.782115764083E+03 energy without entropy= -0.782168109757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.1110662E-03 (-0.2644611E-03)
number of electron 577.9999991 magnetization
augmentation part 8.5438046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.1729 1.0408 1.0408 0.8900 0.8900 0.3356 0.5356
free energy = -0.782115875149E+03 energy without entropy= -0.782168424252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.1124001E-04 (-0.4055651E-04)
number of electron 577.9999991 magnetization
augmentation part 8.5454840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.2935 1.2054 1.2054 0.9655 0.9655 0.3356 0.6668 0.5514
free energy = -0.782115886389E+03 energy without entropy= -0.782168711641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.3945275E-04 (-0.2315406E-04)
number of electron 577.9999991 magnetization
augmentation part 8.5455448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
2.5006 1.3764 1.3764 0.8906 0.8906 0.8274 0.3356 0.5796 0.4635
free energy = -0.782115925842E+03 energy without entropy= -0.782168553593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 11) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.4141652E-04 (-0.1077645E-04)
number of electron 577.9999991 magnetization
augmentation part 8.5456483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.5536 1.6309 0.8287 0.8287 1.0249 1.0249 1.0021 0.3356 0.5530 0.4199
free energy = -0.782115967258E+03 energy without entropy= -0.782168690361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 12) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.1784704E-04 (-0.2032707E-05)
number of electron 577.9999991 magnetization
augmentation part 8.5454585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.6577 1.6998 0.9730 0.9730 1.0948 0.9999 0.9999 0.8508 0.3356 0.5559
0.4245
free energy = -0.782115985105E+03 energy without entropy= -0.782168678906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 13) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.2731958E-04 (-0.6703073E-05)
number of electron 577.9999991 magnetization
augmentation part 8.5455337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
2.6461 1.7552 1.1346 1.1346 0.9563 0.9563 0.8754 0.7097 0.7097 0.3356
0.5486 0.4276
free energy = -0.782116012425E+03 energy without entropy= -0.782168689401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 14) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1043803E-04 (-0.1308716E-05)
number of electron 577.9999991 magnetization
augmentation part 8.5455549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.6821 1.8766 0.8543 0.8543 1.1198 1.1198 0.8904 0.8904 1.0020 0.8507
0.3356 0.5551 0.4304
free energy = -0.782116022863E+03 energy without entropy= -0.782168703307E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 15) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1829115E-04 (-0.7514870E-06)
number of electron 577.9999991 magnetization
augmentation part 8.5456665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0607
2.6077 2.1002 1.3727 1.3727 0.9446 0.9446 0.9098 0.9098 0.7745 0.7745
0.8204 0.3356 0.5540 0.4294
free energy = -0.782116041154E+03 energy without entropy= -0.782168707219E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 16) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2157022E-04 (-0.5377498E-06)
number of electron 577.9999991 magnetization
augmentation part 8.5456668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
2.6843 2.3239 1.4588 1.4588 0.9426 0.9426 0.8365 0.8365 0.9107 0.9107
0.8086 0.8086 0.3356 0.5520 0.4295
free energy = -0.782116062724E+03 energy without entropy= -0.782168727969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 17) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1763372E-04 (-0.4352783E-06)
number of electron 577.9999991 magnetization
augmentation part 8.5456449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0916
2.8152 2.5156 1.4985 1.4985 0.9379 0.9379 0.9481 0.9481 0.9176 0.9176
0.7609 0.7609 0.3356 0.6901 0.5539 0.4296
free energy = -0.782116080358E+03 energy without entropy= -0.782168744318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 18) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1141975E-04 (-0.1487680E-06)
number of electron 577.9999991 magnetization
augmentation part 8.5456386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
2.9006 2.6076 1.5395 1.5395 1.0370 1.0370 0.9642 0.9642 0.9180 0.9180
0.7713 0.7713 0.3356 0.7957 0.4295 0.5462 0.5783
free energy = -0.782116091778E+03 energy without entropy= -0.782168760370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 19) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.9506570E-05 (-0.2000566E-06)
number of electron 577.9999991 magnetization
augmentation part 8.5456386 magnetization
free energy = -0.782116101284E+03 energy without entropy= -0.782168769888E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7042 2 -92.6595 3 -91.1044 4 -91.0253 5 -91.3041
6 -93.1372 7 -91.2027 8 -92.7085 9 -91.1196 10 -91.0500
11 -91.3695 12 -92.7185 13 -91.1823 14 -92.9779 15 -90.9754
16 -91.0258 17 -91.3489 18 -92.3559 19 -91.2192 20 -92.8500
21 -91.0657 22 -90.9265 23 -91.0544 24 -91.1850 25 -91.1239
26 -91.5554 27 -90.9905 28 -92.8291 29 -91.2233 30 -93.1045
31 -91.1330 32 -91.1110 33 -91.6238 34 -90.9225 35 -91.3025
36 -92.5362 37 -91.1744 38 -92.6664 39 -91.1990 40 -91.0158
41 -91.2662 42 -90.9215 43 -91.1559 44 -92.6516 45 -91.2546
46 -92.5060 47 -91.1970 48 -91.0734 49 -91.2375 50 -91.0342
51 -91.2398 52 -93.1163 53 -91.2007 54 -92.7470 55 -91.1488
56 -91.3315 57 -91.2317 58 -91.2814 59 -91.2328 60 -91.3248
61 -91.1902 62 -91.2856 63 -91.2198 64 -91.3360 65 -79.5522
66 -77.9313 67 -79.4240 68 -78.9288 69 -79.6769 70 -77.4602
71 -79.6068 72 -79.2207 73 -79.1505 74 -79.3571 75 -77.8268
76 -78.9972 77 -79.7429 78 -79.3421 79 -77.6966 80 -79.3144
81 -77.6764 82 -78.4792 83 -78.5581 84 -78.9073 85 -79.0352
86 -78.6996 87 -78.7957 88 -78.9392 89 -77.4956 90 -79.6259
91 -78.7101 92 -78.8259 93 -78.3448 94 -80.3188 95 -78.2052
96 -78.7296 97 -79.6120 98 -78.7558 99 -79.4399 100 -78.5979
101 -78.0974 102 -83.3704 103 -82.6833 104 -83.2550 105 -83.0164
106 -83.3142 107 -83.0359 108 -82.8749 109 -82.8323 110 -82.7339
111 -82.6987 112 -82.8386 113 -82.5199 114 -82.9669 115 -82.6880
116 -83.0105 117 -83.4344 118 -83.6159 119 -82.8152 120 -83.1849
121 -82.9544 122 -83.1684 123 -82.7748 124 -82.6989 125 -83.1993
126 -55.4987 127 -56.2191 128 -57.7993 129 -56.1093 130 -39.0377
131 -39.0227 132 -39.0538 133 -39.6796 134 -39.8207 135 -39.9224
136 -39.9255 137 -38.0938 138 -39.0192 139 -39.7078 140 -39.2653
141 -39.5993
E-fermi : -2.0709 XC(G=0): -3.2142 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.8254 2.00000
3 -23.7818 2.00000
4 -23.7620 2.00000
5 -23.6974 2.00000
6 -23.6381 2.00000
7 -23.5841 2.00000
8 -23.5485 2.00000
9 -23.4632 2.00000
10 -23.3631 2.00000
11 -23.2705 2.00000
12 -23.2086 2.00000
13 -23.0922 2.00000
14 -23.0480 2.00000
15 -22.9372 2.00000
16 -22.8424 2.00000
17 -22.5760 2.00000
18 -22.5180 2.00000
19 -22.4646 2.00000
20 -22.3360 2.00000
21 -22.2898 2.00000
22 -22.2151 2.00000
23 -22.1936 2.00000
24 -22.1445 2.00000
25 -21.9723 2.00000
26 -21.9326 2.00000
27 -21.7507 2.00000
28 -21.6672 2.00000
29 -21.6526 2.00000
30 -21.5856 2.00000
31 -21.5026 2.00000
32 -21.3254 2.00000
33 -21.1768 2.00000
34 -20.9968 2.00000
35 -20.9910 2.00000
36 -20.8457 2.00000
37 -20.8398 2.00000
38 -17.0544 2.00000
39 -15.0102 2.00000
40 -14.4237 2.00000
41 -13.2623 2.00000
42 -13.0613 2.00000
43 -13.0259 2.00000
44 -12.6952 2.00000
45 -12.6857 2.00000
46 -12.5847 2.00000
47 -12.5458 2.00000
48 -12.4892 2.00000
49 -12.4498 2.00000
50 -12.4052 2.00000
51 -12.3801 2.00000
52 -12.2165 2.00000
53 -12.1800 2.00000
54 -12.1483 2.00000
55 -11.9728 2.00000
56 -11.9184 2.00000
57 -11.8548 2.00000
58 -11.8076 2.00000
59 -11.7201 2.00000
60 -11.6906 2.00000
61 -11.6066 2.00000
62 -11.5446 2.00000
63 -11.5005 2.00000
64 -11.4476 2.00000
65 -11.3282 2.00000
66 -11.2915 2.00000
67 -11.2242 2.00000
68 -11.1575 2.00000
69 -11.0980 2.00000
70 -11.0425 2.00000
71 -11.0360 2.00000
72 -10.9986 2.00000
73 -10.9662 2.00000
74 -10.8694 2.00000
75 -10.7431 2.00000
76 -10.6800 2.00000
77 -10.5841 2.00000
78 -10.5417 2.00000
79 -10.4532 2.00000
80 -10.3583 2.00000
81 -10.3409 2.00000
82 -10.2658 2.00000
83 -10.2297 2.00000
84 -10.1826 2.00000
85 -10.1175 2.00000
86 -10.0545 2.00000
87 -10.0269 2.00000
88 -9.9880 2.00000
89 -9.9677 2.00000
90 -9.8984 2.00000
91 -9.8842 2.00000
92 -9.8606 2.00000
93 -9.8023 2.00000
94 -9.7503 2.00000
95 -9.7216 2.00000
96 -9.6964 2.00000
97 -9.6654 2.00000
98 -9.6119 2.00000
99 -9.5714 2.00000
100 -9.5606 2.00000
101 -9.4929 2.00000
102 -9.4703 2.00000
103 -9.4227 2.00000
104 -9.3721 2.00000
105 -9.3434 2.00000
106 -9.3248 2.00000
107 -9.2674 2.00000
108 -9.2304 2.00000
109 -9.1793 2.00000
110 -9.1457 2.00000
111 -9.1244 2.00000
112 -9.0788 2.00000
113 -9.0551 2.00000
114 -9.0008 2.00000
115 -8.9538 2.00000
116 -8.9391 2.00000
117 -8.8527 2.00000
118 -8.8128 2.00000
119 -8.7872 2.00000
120 -8.7692 2.00000
121 -8.6902 2.00000
122 -8.6562 2.00000
123 -8.6340 2.00000
124 -8.6212 2.00000
125 -8.5603 2.00000
126 -8.5304 2.00000
127 -8.5016 2.00000
128 -8.4963 2.00000
129 -8.4302 2.00000
130 -8.3928 2.00000
131 -8.3775 2.00000
132 -8.3179 2.00000
133 -8.2863 2.00000
134 -8.2447 2.00000
135 -8.1899 2.00000
136 -8.1680 2.00000
137 -8.1424 2.00000
138 -8.1058 2.00000
139 -8.0288 2.00000
140 -8.0221 2.00000
141 -7.9971 2.00000
142 -7.9811 2.00000
143 -7.9525 2.00000
144 -7.9140 2.00000
145 -7.8942 2.00000
146 -7.8291 2.00000
147 -7.8090 2.00000
148 -7.7243 2.00000
149 -7.6993 2.00000
150 -7.6441 2.00000
151 -7.6072 2.00000
152 -7.5676 2.00000
153 -7.5553 2.00000
154 -7.4728 2.00000
155 -7.4523 2.00000
156 -7.4272 2.00000
157 -7.4076 2.00000
158 -7.3671 2.00000
159 -7.3331 2.00000
160 -7.3195 2.00000
161 -7.2532 2.00000
162 -7.2451 2.00000
163 -7.1672 2.00000
164 -7.1661 2.00000
165 -7.1428 2.00000
166 -7.1076 2.00000
167 -7.0871 2.00000
168 -7.0542 2.00000
169 -7.0249 2.00000
170 -7.0069 2.00000
171 -6.9866 2.00000
172 -6.9528 2.00000
173 -6.8968 2.00000
174 -6.8413 2.00000
175 -6.8249 2.00000
176 -6.8230 2.00000
177 -6.8164 2.00000
178 -6.7825 2.00000
179 -6.7398 2.00000
180 -6.7116 2.00000
181 -6.6474 2.00000
182 -6.6206 2.00000
183 -6.5962 2.00000
184 -6.5597 2.00000
185 -6.5273 2.00000
186 -6.4912 2.00000
187 -6.4684 2.00000
188 -6.4427 2.00000
189 -6.3955 2.00000
190 -6.3754 2.00000
191 -6.3187 2.00000
192 -6.3004 2.00000
193 -6.2915 2.00000
194 -6.1947 2.00000
195 -6.1876 2.00000
196 -6.1524 2.00000
197 -6.1035 2.00000
198 -6.0767 2.00000
199 -6.0757 2.00000
200 -6.0576 2.00000
201 -6.0225 2.00000
202 -6.0061 2.00000
203 -5.9351 2.00000
204 -5.9195 2.00000
205 -5.8986 2.00000
206 -5.8752 2.00000
207 -5.8466 2.00000
208 -5.8323 2.00000
209 -5.8230 2.00000
210 -5.7598 2.00000
211 -5.7552 2.00000
212 -5.7237 2.00000
213 -5.6564 2.00000
214 -5.6242 2.00000
215 -5.5921 2.00000
216 -5.5426 2.00000
217 -5.5060 2.00000
218 -5.4652 2.00000
219 -5.4500 2.00000
220 -5.3887 2.00000
221 -5.3537 2.00000
222 -5.2959 2.00000
223 -5.2210 2.00000
224 -5.1670 2.00000
225 -5.1032 2.00000
226 -4.9807 2.00000
227 -4.9574 2.00000
228 -4.8512 2.00000
229 -4.7569 2.00000
230 -4.7426 2.00000
231 -4.7094 2.00000
232 -4.6900 2.00000
233 -4.5740 2.00000
234 -4.5311 2.00000
235 -4.4966 2.00000
236 -4.4634 2.00000
237 -4.4394 2.00000
238 -4.3952 2.00000
239 -4.3847 2.00000
240 -4.3733 2.00000
241 -4.3686 2.00000
242 -4.3222 2.00000
243 -4.2782 2.00000
244 -4.2400 2.00000
245 -4.1839 2.00000
246 -4.1652 2.00000
247 -4.1301 2.00000
248 -4.1024 2.00000
249 -4.0738 2.00000
250 -3.9890 2.00000
251 -3.9522 2.00000
252 -3.9176 2.00000
253 -3.8096 2.00000
254 -3.7475 2.00000
255 -3.7244 2.00000
256 -3.7049 2.00000
257 -3.6764 2.00000
258 -3.5981 2.00000
259 -3.5538 2.00000
260 -3.4462 2.00000
261 -3.3660 2.00000
262 -3.2869 2.00000
263 -3.2149 2.00000
264 -3.2058 2.00000
265 -3.0662 2.00000
266 -2.9978 2.00000
267 -2.9869 2.00000
268 -2.8654 2.00000
269 -2.8512 2.00000
270 -2.7879 2.00000
271 -2.7442 2.00002
272 -2.7065 2.00007
273 -2.6760 2.00016
274 -2.6479 2.00035
275 -2.6244 2.00065
276 -2.6148 2.00082
277 -2.5529 2.00343
278 -2.5143 2.00746
279 -2.4589 2.01931
280 -2.4448 2.02383
281 -2.4263 2.03068
282 -2.3967 2.04345
283 -2.3691 2.05610
284 -2.3535 2.06256
285 -2.3372 2.06790
286 -2.2910 2.06532
287 -2.1207 1.40759
288 -2.1068 1.29813
289 -2.0639 0.94110
290 -2.0335 0.68962
291 -1.9976 0.42337
292 -1.9272 0.06754
293 -1.9044 0.00418
294 -1.8746 -0.04621
295 -1.7316 -0.03738
296 -1.5840 -0.00309
297 -1.5742 -0.00249
298 -1.5126 -0.00057
299 -1.4430 -0.00008
300 -1.3180 -0.00000
301 -1.2963 -0.00000
302 -1.2847 -0.00000
303 -1.2161 -0.00000
304 -1.1130 -0.00000
305 -1.0898 -0.00000
306 -1.0530 -0.00000
307 -0.9661 -0.00000
308 -0.9448 -0.00000
309 -0.9129 -0.00000
310 -0.8145 -0.00000
311 -0.7695 -0.00000
312 -0.6870 -0.00000
313 -0.6327 -0.00000
314 -0.5656 -0.00000
315 -0.5464 -0.00000
316 -0.4300 -0.00000
317 -0.3952 -0.00000
318 -0.3801 -0.00000
319 -0.3054 -0.00000
320 -0.2586 -0.00000
321 -0.2156 -0.00000
322 -0.1801 -0.00000
323 -0.1402 -0.00000
324 -0.1160 -0.00000
325 -0.0066 -0.00000
326 0.0629 -0.00000
327 0.0949 -0.00000
328 0.1485 -0.00000
329 0.1805 -0.00000
330 0.1972 -0.00000
331 0.2072 -0.00000
332 0.3201 -0.00000
333 0.3689 -0.00000
334 0.4132 -0.00000
335 0.4314 -0.00000
336 0.4738 -0.00000
337 0.5002 -0.00000
338 0.5704 -0.00000
339 0.5734 -0.00000
340 0.5903 -0.00000
341 0.6846 -0.00000
342 0.6980 -0.00000
343 0.7157 -0.00000
344 0.7390 -0.00000
345 0.7703 -0.00000
346 0.8298 -0.00000
347 0.8488 -0.00000
348 0.8851 -0.00000
349 0.9263 -0.00000
350 0.9637 -0.00000
351 1.0045 -0.00000
352 1.0169 -0.00000
353 1.0637 -0.00000
354 1.0779 -0.00000
355 1.1022 -0.00000
356 1.1768 -0.00000
357 1.1930 -0.00000
358 1.2256 -0.00000
359 1.3223 -0.00000
360 1.3390 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2798 2.00000
2 -23.8246 2.00000
3 -23.7822 2.00000
4 -23.7606 2.00000
5 -23.7032 2.00000
6 -23.6383 2.00000
7 -23.5870 2.00000
8 -23.5452 2.00000
9 -23.4637 2.00000
10 -23.3607 2.00000
11 -23.2698 2.00000
12 -23.1971 2.00000
13 -23.0885 2.00000
14 -23.0650 2.00000
15 -22.9343 2.00000
16 -22.8413 2.00000
17 -22.5785 2.00000
18 -22.5218 2.00000
19 -22.4606 2.00000
20 -22.3368 2.00000
21 -22.2862 2.00000
22 -22.2128 2.00000
23 -22.1925 2.00000
24 -22.1489 2.00000
25 -21.9709 2.00000
26 -21.9362 2.00000
27 -21.7507 2.00000
28 -21.6680 2.00000
29 -21.6520 2.00000
30 -21.5851 2.00000
31 -21.5011 2.00000
32 -21.3254 2.00000
33 -21.1768 2.00000
34 -20.9968 2.00000
35 -20.9910 2.00000
36 -20.8452 2.00000
37 -20.8402 2.00000
38 -17.0544 2.00000
39 -15.0102 2.00000
40 -14.4237 2.00000
41 -13.1870 2.00000
42 -13.0492 2.00000
43 -12.9547 2.00000
44 -12.8884 2.00000
45 -12.8435 2.00000
46 -12.6741 2.00000
47 -12.6172 2.00000
48 -12.5115 2.00000
49 -12.4008 2.00000
50 -12.2802 2.00000
51 -12.2202 2.00000
52 -12.1604 2.00000
53 -12.1071 2.00000
54 -12.0643 2.00000
55 -11.9801 2.00000
56 -11.9159 2.00000
57 -11.8501 2.00000
58 -11.7682 2.00000
59 -11.7210 2.00000
60 -11.6929 2.00000
61 -11.6373 2.00000
62 -11.5794 2.00000
63 -11.4832 2.00000
64 -11.4579 2.00000
65 -11.3566 2.00000
66 -11.3000 2.00000
67 -11.2679 2.00000
68 -11.2322 2.00000
69 -11.1804 2.00000
70 -11.1311 2.00000
71 -11.0950 2.00000
72 -10.9696 2.00000
73 -10.8303 2.00000
74 -10.7537 2.00000
75 -10.7021 2.00000
76 -10.6519 2.00000
77 -10.5971 2.00000
78 -10.5285 2.00000
79 -10.4611 2.00000
80 -10.3665 2.00000
81 -10.2967 2.00000
82 -10.2667 2.00000
83 -10.2304 2.00000
84 -10.1750 2.00000
85 -10.1137 2.00000
86 -10.0866 2.00000
87 -10.0471 2.00000
88 -10.0236 2.00000
89 -9.9835 2.00000
90 -9.9323 2.00000
91 -9.9051 2.00000
92 -9.8624 2.00000
93 -9.8332 2.00000
94 -9.8035 2.00000
95 -9.7720 2.00000
96 -9.7149 2.00000
97 -9.6812 2.00000
98 -9.6391 2.00000
99 -9.5987 2.00000
100 -9.5481 2.00000
101 -9.5254 2.00000
102 -9.4936 2.00000
103 -9.4192 2.00000
104 -9.3975 2.00000
105 -9.3167 2.00000
106 -9.2747 2.00000
107 -9.2662 2.00000
108 -9.2365 2.00000
109 -9.2046 2.00000
110 -9.1574 2.00000
111 -9.1164 2.00000
112 -9.1002 2.00000
113 -9.0524 2.00000
114 -9.0340 2.00000
115 -8.9549 2.00000
116 -8.9416 2.00000
117 -8.8736 2.00000
118 -8.8082 2.00000
119 -8.7901 2.00000
120 -8.7500 2.00000
121 -8.7064 2.00000
122 -8.6637 2.00000
123 -8.6312 2.00000
124 -8.6166 2.00000
125 -8.5860 2.00000
126 -8.5387 2.00000
127 -8.4641 2.00000
128 -8.4464 2.00000
129 -8.4221 2.00000
130 -8.3632 2.00000
131 -8.3164 2.00000
132 -8.2593 2.00000
133 -8.2321 2.00000
134 -8.1723 2.00000
135 -8.1492 2.00000
136 -8.1203 2.00000
137 -8.0941 2.00000
138 -8.0665 2.00000
139 -8.0403 2.00000
140 -8.0198 2.00000
141 -7.9634 2.00000
142 -7.8976 2.00000
143 -7.8753 2.00000
144 -7.8553 2.00000
145 -7.8198 2.00000
146 -7.8135 2.00000
147 -7.7780 2.00000
148 -7.7100 2.00000
149 -7.6567 2.00000
150 -7.6338 2.00000
151 -7.5991 2.00000
152 -7.5657 2.00000
153 -7.5102 2.00000
154 -7.4877 2.00000
155 -7.4697 2.00000
156 -7.4591 2.00000
157 -7.4272 2.00000
158 -7.3755 2.00000
159 -7.3581 2.00000
160 -7.3096 2.00000
161 -7.2659 2.00000
162 -7.2490 2.00000
163 -7.2115 2.00000
164 -7.2028 2.00000
165 -7.1601 2.00000
166 -7.1485 2.00000
167 -7.1250 2.00000
168 -7.0784 2.00000
169 -7.0563 2.00000
170 -7.0112 2.00000
171 -6.9710 2.00000
172 -6.9462 2.00000
173 -6.9107 2.00000
174 -6.8580 2.00000
175 -6.8412 2.00000
176 -6.8323 2.00000
177 -6.8245 2.00000
178 -6.8163 2.00000
179 -6.7663 2.00000
180 -6.7162 2.00000
181 -6.6932 2.00000
182 -6.6502 2.00000
183 -6.6373 2.00000
184 -6.5858 2.00000
185 -6.5543 2.00000
186 -6.5175 2.00000
187 -6.5031 2.00000
188 -6.4766 2.00000
189 -6.4499 2.00000
190 -6.3975 2.00000
191 -6.3591 2.00000
192 -6.3356 2.00000
193 -6.2984 2.00000
194 -6.2467 2.00000
195 -6.2257 2.00000
196 -6.1833 2.00000
197 -6.1458 2.00000
198 -6.1219 2.00000
199 -6.0787 2.00000
200 -6.0593 2.00000
201 -6.0326 2.00000
202 -6.0018 2.00000
203 -5.9776 2.00000
204 -5.9406 2.00000
205 -5.9137 2.00000
206 -5.8883 2.00000
207 -5.8502 2.00000
208 -5.7912 2.00000
209 -5.7730 2.00000
210 -5.7434 2.00000
211 -5.6818 2.00000
212 -5.6372 2.00000
213 -5.6029 2.00000
214 -5.5740 2.00000
215 -5.5416 2.00000
216 -5.5160 2.00000
217 -5.4593 2.00000
218 -5.4317 2.00000
219 -5.4083 2.00000
220 -5.3214 2.00000
221 -5.2715 2.00000
222 -5.2355 2.00000
223 -5.1487 2.00000
224 -5.1022 2.00000
225 -5.0572 2.00000
226 -5.0163 2.00000
227 -4.9842 2.00000
228 -4.9738 2.00000
229 -4.9249 2.00000
230 -4.8674 2.00000
231 -4.8249 2.00000
232 -4.7668 2.00000
233 -4.7012 2.00000
234 -4.6712 2.00000
235 -4.6397 2.00000
236 -4.6087 2.00000
237 -4.5594 2.00000
238 -4.5029 2.00000
239 -4.4571 2.00000
240 -4.4135 2.00000
241 -4.3450 2.00000
242 -4.2807 2.00000
243 -4.2380 2.00000
244 -4.1969 2.00000
245 -4.1056 2.00000
246 -4.0723 2.00000
247 -3.9757 2.00000
248 -3.9598 2.00000
249 -3.9211 2.00000
250 -3.8897 2.00000
251 -3.8309 2.00000
252 -3.8163 2.00000
253 -3.7640 2.00000
254 -3.7384 2.00000
255 -3.6641 2.00000
256 -3.6516 2.00000
257 -3.5635 2.00000
258 -3.4997 2.00000
259 -3.4569 2.00000
260 -3.3918 2.00000
261 -3.3586 2.00000
262 -3.3366 2.00000
263 -3.2656 2.00000
264 -3.1912 2.00000
265 -3.1833 2.00000
266 -3.0571 2.00000
267 -2.9470 2.00000
268 -2.8963 2.00000
269 -2.8828 2.00000
270 -2.8450 2.00000
271 -2.8029 2.00000
272 -2.7594 2.00001
273 -2.6953 2.00009
274 -2.6302 2.00056
275 -2.6070 2.00100
276 -2.5946 2.00134
277 -2.5328 2.00520
278 -2.5166 2.00714
279 -2.4813 2.01347
280 -2.4498 2.02215
281 -2.3899 2.04662
282 -2.3714 2.05507
283 -2.3213 2.07070
284 -2.2597 2.03662
285 -2.2514 2.02370
286 -2.2263 1.96781
287 -2.1865 1.81972
288 -2.1387 1.53910
289 -2.1118 1.33831
290 -2.0399 0.74082
291 -1.9832 0.33073
292 -1.9127 0.02445
293 -1.8917 -0.02141
294 -1.8338 -0.07042
295 -1.7840 -0.06088
296 -1.6434 -0.01001
297 -1.5945 -0.00386
298 -1.5826 -0.00299
299 -1.5134 -0.00058
300 -1.4277 -0.00005
301 -1.3838 -0.00001
302 -1.2946 -0.00000
303 -1.2362 -0.00000
304 -1.2253 -0.00000
305 -1.1592 -0.00000
306 -1.0680 -0.00000
307 -1.0509 -0.00000
308 -0.8798 -0.00000
309 -0.8343 -0.00000
310 -0.7498 -0.00000
311 -0.7051 -0.00000
312 -0.6181 -0.00000
313 -0.5705 -0.00000
314 -0.5372 -0.00000
315 -0.5252 -0.00000
316 -0.4234 -0.00000
317 -0.3669 -0.00000
318 -0.3069 -0.00000
319 -0.2542 -0.00000
320 -0.2264 -0.00000
321 -0.1959 -0.00000
322 -0.1044 -0.00000
323 -0.0745 -0.00000
324 -0.0130 -0.00000
325 0.0409 -0.00000
326 0.0625 -0.00000
327 0.1118 -0.00000
328 0.1204 -0.00000
329 0.1584 -0.00000
330 0.1971 -0.00000
331 0.2389 -0.00000
332 0.2771 -0.00000
333 0.2963 -0.00000
334 0.3663 -0.00000
335 0.4068 -0.00000
336 0.4687 -0.00000
337 0.4850 -0.00000
338 0.5259 -0.00000
339 0.5959 -0.00000
340 0.6188 -0.00000
341 0.6738 -0.00000
342 0.6815 -0.00000
343 0.7356 -0.00000
344 0.7489 -0.00000
345 0.7885 -0.00000
346 0.8185 -0.00000
347 0.8825 -0.00000
348 0.9460 -0.00000
349 0.9915 -0.00000
350 1.0077 -0.00000
351 1.0408 -0.00000
352 1.0687 -0.00000
353 1.0900 -0.00000
354 1.1253 -0.00000
355 1.1503 -0.00000
356 1.1660 -0.00000
357 1.2076 -0.00000
358 1.2396 -0.00000
359 1.2612 -0.00000
360 1.2960 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.8200 2.00000
3 -23.7955 2.00000
4 -23.7545 2.00000
5 -23.6934 2.00000
6 -23.6441 2.00000
7 -23.5822 2.00000
8 -23.5439 2.00000
9 -23.4684 2.00000
10 -23.3573 2.00000
11 -23.2770 2.00000
12 -23.2128 2.00000
13 -23.0762 2.00000
14 -23.0545 2.00000
15 -22.9404 2.00000
16 -22.8429 2.00000
17 -22.5737 2.00000
18 -22.5203 2.00000
19 -22.4646 2.00000
20 -22.3359 2.00000
21 -22.2894 2.00000
22 -22.2141 2.00000
23 -22.1944 2.00000
24 -22.1447 2.00000
25 -21.9727 2.00000
26 -21.9323 2.00000
27 -21.7507 2.00000
28 -21.6673 2.00000
29 -21.6526 2.00000
30 -21.5856 2.00000
31 -21.5026 2.00000
32 -21.3254 2.00000
33 -21.1768 2.00000
34 -20.9967 2.00000
35 -20.9910 2.00000
36 -20.8457 2.00000
37 -20.8397 2.00000
38 -17.0544 2.00000
39 -15.0102 2.00000
40 -14.4237 2.00000
41 -13.2496 2.00000
42 -13.1294 2.00000
43 -12.9444 2.00000
44 -12.7572 2.00000
45 -12.6445 2.00000
46 -12.6006 2.00000
47 -12.5532 2.00000
48 -12.4746 2.00000
49 -12.4257 2.00000
50 -12.4155 2.00000
51 -12.3532 2.00000
52 -12.3020 2.00000
53 -12.1711 2.00000
54 -12.1437 2.00000
55 -11.9331 2.00000
56 -11.8857 2.00000
57 -11.8318 2.00000
58 -11.7976 2.00000
59 -11.7243 2.00000
60 -11.6892 2.00000
61 -11.6472 2.00000
62 -11.5601 2.00000
63 -11.5278 2.00000
64 -11.4379 2.00000
65 -11.3560 2.00000
66 -11.3092 2.00000
67 -11.2100 2.00000
68 -11.2005 2.00000
69 -11.1291 2.00000
70 -11.0810 2.00000
71 -11.0169 2.00000
72 -10.9641 2.00000
73 -10.8970 2.00000
74 -10.7895 2.00000
75 -10.7167 2.00000
76 -10.6622 2.00000
77 -10.5719 2.00000
78 -10.5367 2.00000
79 -10.4624 2.00000
80 -10.3704 2.00000
81 -10.3597 2.00000
82 -10.3029 2.00000
83 -10.2469 2.00000
84 -10.1848 2.00000
85 -10.1234 2.00000
86 -10.0803 2.00000
87 -10.0292 2.00000
88 -10.0075 2.00000
89 -9.9865 2.00000
90 -9.9128 2.00000
91 -9.8967 2.00000
92 -9.8684 2.00000
93 -9.8017 2.00000
94 -9.7530 2.00000
95 -9.7325 2.00000
96 -9.7035 2.00000
97 -9.6612 2.00000
98 -9.6043 2.00000
99 -9.5830 2.00000
100 -9.5072 2.00000
101 -9.4856 2.00000
102 -9.4362 2.00000
103 -9.3921 2.00000
104 -9.3638 2.00000
105 -9.3511 2.00000
106 -9.3179 2.00000
107 -9.2638 2.00000
108 -9.2446 2.00000
109 -9.1894 2.00000
110 -9.1381 2.00000
111 -9.1057 2.00000
112 -9.0749 2.00000
113 -9.0562 2.00000
114 -9.0187 2.00000
115 -8.9565 2.00000
116 -8.9157 2.00000
117 -8.8678 2.00000
118 -8.8038 2.00000
119 -8.7743 2.00000
120 -8.7552 2.00000
121 -8.6747 2.00000
122 -8.6628 2.00000
123 -8.6500 2.00000
124 -8.6235 2.00000
125 -8.5751 2.00000
126 -8.5358 2.00000
127 -8.5159 2.00000
128 -8.4945 2.00000
129 -8.4292 2.00000
130 -8.4062 2.00000
131 -8.3748 2.00000
132 -8.3357 2.00000
133 -8.2819 2.00000
134 -8.2349 2.00000
135 -8.1962 2.00000
136 -8.1828 2.00000
137 -8.1469 2.00000
138 -8.1225 2.00000
139 -8.0503 2.00000
140 -8.0219 2.00000
141 -7.9928 2.00000
142 -7.9554 2.00000
143 -7.9139 2.00000
144 -7.8994 2.00000
145 -7.8814 2.00000
146 -7.8363 2.00000
147 -7.8037 2.00000
148 -7.7462 2.00000
149 -7.6982 2.00000
150 -7.6453 2.00000
151 -7.6025 2.00000
152 -7.5806 2.00000
153 -7.5545 2.00000
154 -7.4740 2.00000
155 -7.4618 2.00000
156 -7.4251 2.00000
157 -7.4009 2.00000
158 -7.3794 2.00000
159 -7.3249 2.00000
160 -7.2934 2.00000
161 -7.2514 2.00000
162 -7.2118 2.00000
163 -7.1842 2.00000
164 -7.1732 2.00000
165 -7.1453 2.00000
166 -7.1078 2.00000
167 -7.0903 2.00000
168 -7.0614 2.00000
169 -7.0369 2.00000
170 -7.0004 2.00000
171 -6.9684 2.00000
172 -6.9233 2.00000
173 -6.8756 2.00000
174 -6.8536 2.00000
175 -6.8412 2.00000
176 -6.8245 2.00000
177 -6.8163 2.00000
178 -6.7926 2.00000
179 -6.7439 2.00000
180 -6.7087 2.00000
181 -6.6634 2.00000
182 -6.6413 2.00000
183 -6.6105 2.00000
184 -6.5758 2.00000
185 -6.5341 2.00000
186 -6.5051 2.00000
187 -6.4735 2.00000
188 -6.4388 2.00000
189 -6.4133 2.00000
190 -6.3441 2.00000
191 -6.3175 2.00000
192 -6.3052 2.00000
193 -6.2745 2.00000
194 -6.1992 2.00000
195 -6.1752 2.00000
196 -6.1556 2.00000
197 -6.1228 2.00000
198 -6.1068 2.00000
199 -6.0780 2.00000
200 -6.0460 2.00000
201 -6.0287 2.00000
202 -6.0105 2.00000
203 -5.9919 2.00000
204 -5.9230 2.00000
205 -5.9057 2.00000
206 -5.8712 2.00000
207 -5.8529 2.00000
208 -5.8247 2.00000
209 -5.8034 2.00000
210 -5.7536 2.00000
211 -5.7453 2.00000
212 -5.7276 2.00000
213 -5.6459 2.00000
214 -5.6170 2.00000
215 -5.5914 2.00000
216 -5.5682 2.00000
217 -5.5257 2.00000
218 -5.4775 2.00000
219 -5.4459 2.00000
220 -5.4163 2.00000
221 -5.3414 2.00000
222 -5.2381 2.00000
223 -5.1655 2.00000
224 -5.0659 2.00000
225 -5.0024 2.00000
226 -4.9794 2.00000
227 -4.8527 2.00000
228 -4.8041 2.00000
229 -4.7478 2.00000
230 -4.7176 2.00000
231 -4.6792 2.00000
232 -4.6537 2.00000
233 -4.6211 2.00000
234 -4.5654 2.00000
235 -4.5229 2.00000
236 -4.5124 2.00000
237 -4.4953 2.00000
238 -4.4618 2.00000
239 -4.4047 2.00000
240 -4.3917 2.00000
241 -4.3510 2.00000
242 -4.3287 2.00000
243 -4.2965 2.00000
244 -4.2465 2.00000
245 -4.2386 2.00000
246 -4.2018 2.00000
247 -4.1614 2.00000
248 -4.1237 2.00000
249 -4.1013 2.00000
250 -4.0287 2.00000
251 -4.0011 2.00000
252 -3.9544 2.00000
253 -3.9260 2.00000
254 -3.7877 2.00000
255 -3.7058 2.00000
256 -3.6223 2.00000
257 -3.5576 2.00000
258 -3.5139 2.00000
259 -3.4737 2.00000
260 -3.4273 2.00000
261 -3.3733 2.00000
262 -3.2826 2.00000
263 -3.2626 2.00000
264 -3.2251 2.00000
265 -3.1434 2.00000
266 -2.9818 2.00000
267 -2.9247 2.00000
268 -2.8591 2.00000
269 -2.8184 2.00000
270 -2.7674 2.00001
271 -2.7332 2.00003
272 -2.7143 2.00005
273 -2.6824 2.00014
274 -2.6369 2.00047
275 -2.6072 2.00099
276 -2.5681 2.00247
277 -2.5373 2.00475
278 -2.5091 2.00823
279 -2.4897 2.01166
280 -2.4678 2.01682
281 -2.4395 2.02566
282 -2.4266 2.03053
283 -2.3760 2.05301
284 -2.3593 2.06030
285 -2.3329 2.06893
286 -2.3029 2.06951
287 -2.2902 2.06490
288 -2.2385 1.99817
289 -2.1474 1.59791
290 -2.0111 0.51830
291 -1.9469 0.14232
292 -1.8429 -0.06845
293 -1.7872 -0.06216
294 -1.7171 -0.03130
295 -1.6540 -0.01205
296 -1.6052 -0.00481
297 -1.5623 -0.00191
298 -1.5122 -0.00057
299 -1.4384 -0.00007
300 -1.3663 -0.00001
301 -1.2954 -0.00000
302 -1.2186 -0.00000
303 -1.1614 -0.00000
304 -1.1345 -0.00000
305 -1.0904 -0.00000
306 -0.9983 -0.00000
307 -0.9906 -0.00000
308 -0.9317 -0.00000
309 -0.8881 -0.00000
310 -0.8316 -0.00000
311 -0.7830 -0.00000
312 -0.7399 -0.00000
313 -0.7076 -0.00000
314 -0.5826 -0.00000
315 -0.5296 -0.00000
316 -0.4658 -0.00000
317 -0.4071 -0.00000
318 -0.3691 -0.00000
319 -0.3343 -0.00000
320 -0.2721 -0.00000
321 -0.2346 -0.00000
322 -0.2031 -0.00000
323 -0.1598 -0.00000
324 -0.0789 -0.00000
325 0.0373 -0.00000
326 0.0817 -0.00000
327 0.1144 -0.00000
328 0.1747 -0.00000
329 0.2114 -0.00000
330 0.2245 -0.00000
331 0.2496 -0.00000
332 0.2855 -0.00000
333 0.3323 -0.00000
334 0.3627 -0.00000
335 0.3906 -0.00000
336 0.4390 -0.00000
337 0.4793 -0.00000
338 0.5061 -0.00000
339 0.5478 -0.00000
340 0.5947 -0.00000
341 0.6244 -0.00000
342 0.6580 -0.00000
343 0.6900 -0.00000
344 0.7298 -0.00000
345 0.7573 -0.00000
346 0.8073 -0.00000
347 0.8744 -0.00000
348 0.9254 -0.00000
349 0.9733 -0.00000
350 0.9891 -0.00000
351 1.0235 -0.00000
352 1.0568 -0.00000
353 1.0884 -0.00000
354 1.1544 -0.00000
355 1.1774 -0.00000
356 1.1814 -0.00000
357 1.2184 -0.00000
358 1.2311 -0.00000
359 1.2563 -0.00000
360 1.3128 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2798 2.00000
2 -23.8210 2.00000
3 -23.7918 2.00000
4 -23.7531 2.00000
5 -23.7062 2.00000
6 -23.6409 2.00000
7 -23.5805 2.00000
8 -23.5411 2.00000
9 -23.4721 2.00000
10 -23.3582 2.00000
11 -23.2719 2.00000
12 -23.1988 2.00000
13 -23.0875 2.00000
14 -23.0589 2.00000
15 -22.9381 2.00000
16 -22.8417 2.00000
17 -22.5762 2.00000
18 -22.5233 2.00000
19 -22.4617 2.00000
20 -22.3365 2.00000
21 -22.2856 2.00000
22 -22.2121 2.00000
23 -22.1929 2.00000
24 -22.1491 2.00000
25 -21.9714 2.00000
26 -21.9357 2.00000
27 -21.7507 2.00000
28 -21.6680 2.00000
29 -21.6520 2.00000
30 -21.5851 2.00000
31 -21.5012 2.00000
32 -21.3254 2.00000
33 -21.1768 2.00000
34 -20.9968 2.00000
35 -20.9910 2.00000
36 -20.8451 2.00000
37 -20.8402 2.00000
38 -17.0544 2.00000
39 -15.0102 2.00000
40 -14.4237 2.00000
41 -13.1742 2.00000
42 -13.0772 2.00000
43 -12.9706 2.00000
44 -12.8723 2.00000
45 -12.7642 2.00000
46 -12.7301 2.00000
47 -12.6470 2.00000
48 -12.5199 2.00000
49 -12.3524 2.00000
50 -12.2981 2.00000
51 -12.2084 2.00000
52 -12.1799 2.00000
53 -12.1160 2.00000
54 -12.0227 2.00000
55 -11.9812 2.00000
56 -11.9199 2.00000
57 -11.8466 2.00000
58 -11.7634 2.00000
59 -11.7289 2.00000
60 -11.6692 2.00000
61 -11.6092 2.00000
62 -11.5886 2.00000
63 -11.5720 2.00000
64 -11.4833 2.00000
65 -11.4190 2.00000
66 -11.3508 2.00000
67 -11.2513 2.00000
68 -11.1771 2.00000
69 -11.1554 2.00000
70 -11.1019 2.00000
71 -10.9894 2.00000
72 -10.9107 2.00000
73 -10.8582 2.00000
74 -10.7955 2.00000
75 -10.7272 2.00000
76 -10.6609 2.00000
77 -10.6032 2.00000
78 -10.5152 2.00000
79 -10.4560 2.00000
80 -10.3575 2.00000
81 -10.3081 2.00000
82 -10.2939 2.00000
83 -10.2177 2.00000
84 -10.1913 2.00000
85 -10.1238 2.00000
86 -10.0978 2.00000
87 -10.0625 2.00000
88 -10.0187 2.00000
89 -9.9992 2.00000
90 -9.9615 2.00000
91 -9.9077 2.00000
92 -9.8512 2.00000
93 -9.8276 2.00000
94 -9.8103 2.00000
95 -9.7575 2.00000
96 -9.7047 2.00000
97 -9.6851 2.00000
98 -9.6109 2.00000
99 -9.5871 2.00000
100 -9.5640 2.00000
101 -9.5034 2.00000
102 -9.4717 2.00000
103 -9.4432 2.00000
104 -9.3997 2.00000
105 -9.3136 2.00000
106 -9.3063 2.00000
107 -9.2604 2.00000
108 -9.2225 2.00000
109 -9.1665 2.00000
110 -9.1570 2.00000
111 -9.1132 2.00000
112 -9.0879 2.00000
113 -9.0616 2.00000
114 -9.0474 2.00000
115 -8.9784 2.00000
116 -8.9329 2.00000
117 -8.8787 2.00000
118 -8.8179 2.00000
119 -8.7879 2.00000
120 -8.7408 2.00000
121 -8.6859 2.00000
122 -8.6668 2.00000
123 -8.6271 2.00000
124 -8.6073 2.00000
125 -8.5614 2.00000
126 -8.5291 2.00000
127 -8.4876 2.00000
128 -8.4604 2.00000
129 -8.4125 2.00000
130 -8.3800 2.00000
131 -8.3050 2.00000
132 -8.2789 2.00000
133 -8.2422 2.00000
134 -8.2058 2.00000
135 -8.1664 2.00000
136 -8.1238 2.00000
137 -8.0835 2.00000
138 -8.0659 2.00000
139 -8.0284 2.00000
140 -7.9785 2.00000
141 -7.9665 2.00000
142 -7.9178 2.00000
143 -7.8843 2.00000
144 -7.8673 2.00000
145 -7.8458 2.00000
146 -7.7769 2.00000
147 -7.7457 2.00000
148 -7.7042 2.00000
149 -7.6508 2.00000
150 -7.6141 2.00000
151 -7.5852 2.00000
152 -7.5775 2.00000
153 -7.5046 2.00000
154 -7.4857 2.00000
155 -7.4626 2.00000
156 -7.4592 2.00000
157 -7.4375 2.00000
158 -7.3830 2.00000
159 -7.3700 2.00000
160 -7.3324 2.00000
161 -7.2846 2.00000
162 -7.2479 2.00000
163 -7.2320 2.00000
164 -7.1747 2.00000
165 -7.1599 2.00000
166 -7.1475 2.00000
167 -7.1019 2.00000
168 -7.0728 2.00000
169 -7.0540 2.00000
170 -6.9951 2.00000
171 -6.9743 2.00000
172 -6.9330 2.00000
173 -6.9069 2.00000
174 -6.8519 2.00000
175 -6.8413 2.00000
176 -6.8391 2.00000
177 -6.8244 2.00000
178 -6.8163 2.00000
179 -6.7775 2.00000
180 -6.7529 2.00000
181 -6.7331 2.00000
182 -6.6582 2.00000
183 -6.6255 2.00000
184 -6.6057 2.00000
185 -6.5545 2.00000
186 -6.5386 2.00000
187 -6.5115 2.00000
188 -6.4729 2.00000
189 -6.4431 2.00000
190 -6.3969 2.00000
191 -6.3434 2.00000
192 -6.3132 2.00000
193 -6.2810 2.00000
194 -6.2492 2.00000
195 -6.2235 2.00000
196 -6.1811 2.00000
197 -6.1606 2.00000
198 -6.1113 2.00000
199 -6.0833 2.00000
200 -6.0769 2.00000
201 -6.0285 2.00000
202 -5.9969 2.00000
203 -5.9751 2.00000
204 -5.9524 2.00000
205 -5.9101 2.00000
206 -5.8818 2.00000
207 -5.8578 2.00000
208 -5.7932 2.00000
209 -5.7723 2.00000
210 -5.7546 2.00000
211 -5.7473 2.00000
212 -5.6372 2.00000
213 -5.6010 2.00000
214 -5.5702 2.00000
215 -5.5528 2.00000
216 -5.5377 2.00000
217 -5.4625 2.00000
218 -5.4288 2.00000
219 -5.3766 2.00000
220 -5.3062 2.00000
221 -5.2471 2.00000
222 -5.2058 2.00000
223 -5.1351 2.00000
224 -5.1058 2.00000
225 -5.0493 2.00000
226 -5.0027 2.00000
227 -4.9565 2.00000
228 -4.9259 2.00000
229 -4.8829 2.00000
230 -4.8133 2.00000
231 -4.7696 2.00000
232 -4.7388 2.00000
233 -4.7190 2.00000
234 -4.6815 2.00000
235 -4.6124 2.00000
236 -4.5683 2.00000
237 -4.5342 2.00000
238 -4.4819 2.00000
239 -4.4635 2.00000
240 -4.3832 2.00000
241 -4.3633 2.00000
242 -4.3286 2.00000
243 -4.2754 2.00000
244 -4.2077 2.00000
245 -4.1786 2.00000
246 -4.1312 2.00000
247 -4.0917 2.00000
248 -4.0548 2.00000
249 -4.0005 2.00000
250 -3.9752 2.00000
251 -3.8883 2.00000
252 -3.8506 2.00000
253 -3.7487 2.00000
254 -3.6959 2.00000
255 -3.6420 2.00000
256 -3.5909 2.00000
257 -3.5463 2.00000
258 -3.4963 2.00000
259 -3.3807 2.00000
260 -3.3433 2.00000
261 -3.3205 2.00000
262 -3.3081 2.00000
263 -3.2790 2.00000
264 -3.1817 2.00000
265 -3.1566 2.00000
266 -3.0654 2.00000
267 -2.9816 2.00000
268 -2.9487 2.00000
269 -2.8875 2.00000
270 -2.8332 2.00000
271 -2.7808 2.00001
272 -2.6983 2.00009
273 -2.6795 2.00015
274 -2.6495 2.00034
275 -2.6088 2.00095
276 -2.5648 2.00265
277 -2.5497 2.00367
278 -2.5208 2.00658
279 -2.4697 2.01630
280 -2.4483 2.02263
281 -2.4221 2.03237
282 -2.3709 2.05529
283 -2.3447 2.06569
284 -2.3207 2.07074
285 -2.2627 2.04067
286 -2.2103 1.91743
287 -2.1963 1.86346
288 -2.1622 1.69054
289 -2.0739 1.02545
290 -2.0342 0.69542
291 -2.0101 0.51045
292 -1.9796 0.30925
293 -1.9031 0.00123
294 -1.8567 -0.06200
295 -1.6839 -0.01962
296 -1.6228 -0.00682
297 -1.5854 -0.00318
298 -1.4753 -0.00021
299 -1.4400 -0.00008
300 -1.3994 -0.00002
301 -1.2956 -0.00000
302 -1.2863 -0.00000
303 -1.2605 -0.00000
304 -1.1983 -0.00000
305 -1.1491 -0.00000
306 -1.1060 -0.00000
307 -1.0520 -0.00000
308 -0.8979 -0.00000
309 -0.8652 -0.00000
310 -0.7993 -0.00000
311 -0.7236 -0.00000
312 -0.6774 -0.00000
313 -0.6078 -0.00000
314 -0.5138 -0.00000
315 -0.4581 -0.00000
316 -0.4364 -0.00000
317 -0.3862 -0.00000
318 -0.3342 -0.00000
319 -0.2713 -0.00000
320 -0.2168 -0.00000
321 -0.1602 -0.00000
322 -0.1219 -0.00000
323 -0.0709 -0.00000
324 -0.0459 -0.00000
325 0.0007 -0.00000
326 0.0767 -0.00000
327 0.1202 -0.00000
328 0.1657 -0.00000
329 0.2073 -0.00000
330 0.2288 -0.00000
331 0.2680 -0.00000
332 0.3128 -0.00000
333 0.3557 -0.00000
334 0.3848 -0.00000
335 0.4142 -0.00000
336 0.4709 -0.00000
337 0.5128 -0.00000
338 0.5211 -0.00000
339 0.5509 -0.00000
340 0.5931 -0.00000
341 0.6182 -0.00000
342 0.6419 -0.00000
343 0.6845 -0.00000
344 0.7126 -0.00000
345 0.7790 -0.00000
346 0.7999 -0.00000
347 0.8440 -0.00000
348 0.8848 -0.00000
349 0.9133 -0.00000
350 0.9492 -0.00000
351 0.9682 -0.00000
352 1.0176 -0.00000
353 1.0502 -0.00000
354 1.0811 -0.00000
355 1.1306 -0.00000
356 1.1581 -0.00000
357 1.1756 -0.00000
358 1.2052 -0.00000
359 1.2576 -0.00000
360 1.3069 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2798 2.00000
2 -23.8208 2.00000
3 -23.7920 2.00000
4 -23.7545 2.00000
5 -23.7029 2.00000
6 -23.6425 2.00000
7 -23.5825 2.00000
8 -23.5415 2.00000
9 -23.4694 2.00000
10 -23.3567 2.00000
11 -23.2746 2.00000
12 -23.2008 2.00000
13 -23.0796 2.00000
14 -23.0637 2.00000
15 -22.9390 2.00000
16 -22.8418 2.00000
17 -22.5756 2.00000
18 -22.5231 2.00000
19 -22.4627 2.00000
20 -22.3362 2.00000
21 -22.2855 2.00000
22 -22.2120 2.00000
23 -22.1933 2.00000
24 -22.1490 2.00000
25 -21.9714 2.00000
26 -21.9358 2.00000
27 -21.7507 2.00000
28 -21.6680 2.00000
29 -21.6520 2.00000
30 -21.5851 2.00000
31 -21.5011 2.00000
32 -21.3254 2.00000
33 -21.1768 2.00000
34 -20.9968 2.00000
35 -20.9910 2.00000
36 -20.8452 2.00000
37 -20.8402 2.00000
38 -17.0544 2.00000
39 -15.0102 2.00000
40 -14.4237 2.00000
41 -13.1868 2.00000
42 -13.0267 2.00000
43 -12.9806 2.00000
44 -12.9101 2.00000
45 -12.8217 2.00000
46 -12.7016 2.00000
47 -12.5619 2.00000
48 -12.5080 2.00000
49 -12.4294 2.00000
50 -12.2916 2.00000
51 -12.2178 2.00000
52 -12.1817 2.00000
53 -12.0921 2.00000
54 -12.0282 2.00000
55 -11.9377 2.00000
56 -11.9285 2.00000
57 -11.8581 2.00000
58 -11.8059 2.00000
59 -11.7261 2.00000
60 -11.6890 2.00000
61 -11.6227 2.00000
62 -11.5920 2.00000
63 -11.5141 2.00000
64 -11.4411 2.00000
65 -11.3899 2.00000
66 -11.3570 2.00000
67 -11.2768 2.00000
68 -11.2227 2.00000
69 -11.1859 2.00000
70 -11.1307 2.00000
71 -11.0182 2.00000
72 -10.9011 2.00000
73 -10.7815 2.00000
74 -10.7301 2.00000
75 -10.6964 2.00000
76 -10.6284 2.00000
77 -10.5878 2.00000
78 -10.5582 2.00000
79 -10.4690 2.00000
80 -10.4190 2.00000
81 -10.3562 2.00000
82 -10.2970 2.00000
83 -10.2319 2.00000
84 -10.1948 2.00000
85 -10.1507 2.00000
86 -10.1078 2.00000
87 -10.0480 2.00000
88 -10.0243 2.00000
89 -10.0098 2.00000
90 -9.9341 2.00000
91 -9.8818 2.00000
92 -9.8460 2.00000
93 -9.8270 2.00000
94 -9.7976 2.00000
95 -9.7329 2.00000
96 -9.7067 2.00000
97 -9.6790 2.00000
98 -9.6223 2.00000
99 -9.5826 2.00000
100 -9.5303 2.00000
101 -9.5099 2.00000
102 -9.4821 2.00000
103 -9.4228 2.00000
104 -9.4025 2.00000
105 -9.3182 2.00000
106 -9.3039 2.00000
107 -9.2601 2.00000
108 -9.2325 2.00000
109 -9.2055 2.00000
110 -9.1675 2.00000
111 -9.1233 2.00000
112 -9.0976 2.00000
113 -9.0409 2.00000
114 -8.9913 2.00000
115 -8.9540 2.00000
116 -8.9316 2.00000
117 -8.8980 2.00000
118 -8.8408 2.00000
119 -8.8010 2.00000
120 -8.7601 2.00000
121 -8.7067 2.00000
122 -8.6542 2.00000
123 -8.6302 2.00000
124 -8.6081 2.00000
125 -8.5628 2.00000
126 -8.5391 2.00000
127 -8.4818 2.00000
128 -8.4526 2.00000
129 -8.4064 2.00000
130 -8.3605 2.00000
131 -8.3079 2.00000
132 -8.2674 2.00000
133 -8.2352 2.00000
134 -8.2039 2.00000
135 -8.1650 2.00000
136 -8.1523 2.00000
137 -8.1041 2.00000
138 -8.0657 2.00000
139 -8.0156 2.00000
140 -7.9938 2.00000
141 -7.9363 2.00000
142 -7.9053 2.00000
143 -7.8845 2.00000
144 -7.8669 2.00000
145 -7.8438 2.00000
146 -7.7894 2.00000
147 -7.7545 2.00000
148 -7.7044 2.00000
149 -7.6574 2.00000
150 -7.6245 2.00000
151 -7.5841 2.00000
152 -7.5550 2.00000
153 -7.5115 2.00000
154 -7.4974 2.00000
155 -7.4664 2.00000
156 -7.4504 2.00000
157 -7.3988 2.00000
158 -7.3896 2.00000
159 -7.3555 2.00000
160 -7.3158 2.00000
161 -7.2930 2.00000
162 -7.2648 2.00000
163 -7.2404 2.00000
164 -7.1910 2.00000
165 -7.1661 2.00000
166 -7.1358 2.00000
167 -7.1039 2.00000
168 -7.0876 2.00000
169 -7.0216 2.00000
170 -7.0084 2.00000
171 -6.9887 2.00000
172 -6.9493 2.00000
173 -6.9166 2.00000
174 -6.8517 2.00000
175 -6.8412 2.00000
176 -6.8245 2.00000
177 -6.8216 2.00000
178 -6.8163 2.00000
179 -6.7903 2.00000
180 -6.7329 2.00000
181 -6.6867 2.00000
182 -6.6603 2.00000
183 -6.6199 2.00000
184 -6.6051 2.00000
185 -6.5735 2.00000
186 -6.5509 2.00000
187 -6.5247 2.00000
188 -6.4829 2.00000
189 -6.4373 2.00000
190 -6.4070 2.00000
191 -6.3573 2.00000
192 -6.3246 2.00000
193 -6.2654 2.00000
194 -6.2601 2.00000
195 -6.2192 2.00000
196 -6.1687 2.00000
197 -6.1506 2.00000
198 -6.1204 2.00000
199 -6.0756 2.00000
200 -6.0377 2.00000
201 -6.0315 2.00000
202 -6.0034 2.00000
203 -5.9736 2.00000
204 -5.9484 2.00000
205 -5.9082 2.00000
206 -5.8813 2.00000
207 -5.8629 2.00000
208 -5.8011 2.00000
209 -5.7892 2.00000
210 -5.7562 2.00000
211 -5.7374 2.00000
212 -5.6407 2.00000
213 -5.6220 2.00000
214 -5.5761 2.00000
215 -5.5676 2.00000
216 -5.5527 2.00000
217 -5.4550 2.00000
218 -5.4290 2.00000
219 -5.3570 2.00000
220 -5.2687 2.00000
221 -5.2443 2.00000
222 -5.2098 2.00000
223 -5.1359 2.00000
224 -5.0691 2.00000
225 -5.0509 2.00000
226 -4.9922 2.00000
227 -4.9790 2.00000
228 -4.8916 2.00000
229 -4.8780 2.00000
230 -4.8224 2.00000
231 -4.7772 2.00000
232 -4.7282 2.00000
233 -4.7046 2.00000
234 -4.6619 2.00000
235 -4.6292 2.00000
236 -4.6070 2.00000
237 -4.5275 2.00000
238 -4.5171 2.00000
239 -4.4610 2.00000
240 -4.4443 2.00000
241 -4.3953 2.00000
242 -4.3336 2.00000
243 -4.3036 2.00000
244 -4.2413 2.00000
245 -4.1532 2.00000
246 -4.1459 2.00000
247 -4.0812 2.00000
248 -4.0330 2.00000
249 -3.9621 2.00000
250 -3.9164 2.00000
251 -3.8909 2.00000
252 -3.7798 2.00000
253 -3.7610 2.00000
254 -3.7372 2.00000
255 -3.6394 2.00000
256 -3.5590 2.00000
257 -3.5158 2.00000
258 -3.4908 2.00000
259 -3.4155 2.00000
260 -3.3842 2.00000
261 -3.3461 2.00000
262 -3.3265 2.00000
263 -3.2610 2.00000
264 -3.1823 2.00000
265 -3.1011 2.00000
266 -3.0522 2.00000
267 -2.9935 2.00000
268 -2.9820 2.00000
269 -2.8747 2.00000
270 -2.8067 2.00000
271 -2.7804 2.00001
272 -2.7228 2.00004
273 -2.6963 2.00009
274 -2.6553 2.00029
275 -2.6066 2.00101
276 -2.5922 2.00142
277 -2.5635 2.00273
278 -2.5287 2.00564
279 -2.4860 2.01243
280 -2.4520 2.02143
281 -2.3908 2.04616
282 -2.3469 2.06495
283 -2.3159 2.07092
284 -2.2918 2.06568
285 -2.2713 2.05070
286 -2.2411 2.00392
287 -2.2184 1.94456
288 -2.1629 1.69455
289 -2.1213 1.41213
290 -2.0092 0.50463
291 -1.9379 0.10590
292 -1.8997 -0.00615
293 -1.8869 -0.02941
294 -1.8348 -0.07028
295 -1.7605 -0.05056
296 -1.6717 -0.01619
297 -1.6000 -0.00433
298 -1.5525 -0.00152
299 -1.4668 -0.00017
300 -1.4535 -0.00011
301 -1.3176 -0.00000
302 -1.2571 -0.00000
303 -1.2254 -0.00000
304 -1.1896 -0.00000
305 -1.1058 -0.00000
306 -1.0687 -0.00000
307 -1.0046 -0.00000
308 -0.9444 -0.00000
309 -0.8491 -0.00000
310 -0.7878 -0.00000
311 -0.7136 -0.00000
312 -0.6465 -0.00000
313 -0.6151 -0.00000
314 -0.5486 -0.00000
315 -0.4774 -0.00000
316 -0.4022 -0.00000
317 -0.3889 -0.00000
318 -0.3369 -0.00000
319 -0.2652 -0.00000
320 -0.2040 -0.00000
321 -0.1790 -0.00000
322 -0.1378 -0.00000
323 -0.0820 -0.00000
324 0.0105 -0.00000
325 0.0329 -0.00000
326 0.1037 -0.00000
327 0.1204 -0.00000
328 0.1560 -0.00000
329 0.1737 -0.00000
330 0.2241 -0.00000
331 0.2419 -0.00000
332 0.2865 -0.00000
333 0.3272 -0.00000
334 0.3740 -0.00000
335 0.3975 -0.00000
336 0.4544 -0.00000
337 0.4927 -0.00000
338 0.5141 -0.00000
339 0.5544 -0.00000
340 0.6111 -0.00000
341 0.6370 -0.00000
342 0.6582 -0.00000
343 0.7289 -0.00000
344 0.7466 -0.00000
345 0.7906 -0.00000
346 0.8115 -0.00000
347 0.8325 -0.00000
348 0.8451 -0.00000
349 0.9263 -0.00000
350 0.9441 -0.00000
351 0.9683 -0.00000
352 1.0096 -0.00000
353 1.0307 -0.00000
354 1.0834 -0.00000
355 1.1010 -0.00000
356 1.1585 -0.00000
357 1.2005 -0.00000
358 1.2193 -0.00000
359 1.2686 -0.00000
360 1.3054 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.497 27.209 0.003 0.020 0.001 0.005 0.038 0.002
27.209 37.975 0.003 0.028 0.001 0.006 0.053 0.002
0.003 0.003 4.332 0.001 -0.002 8.080 0.001 -0.003
0.020 0.028 0.001 4.330 -0.000 0.001 8.078 -0.000
0.001 0.001 -0.002 -0.000 4.327 -0.003 -0.000 8.073
0.005 0.006 8.080 0.001 -0.003 15.083 0.002 -0.006
0.038 0.053 0.001 8.078 -0.000 0.002 15.079 -0.000
0.002 0.002 -0.003 -0.000 8.073 -0.006 -0.000 15.069
total augmentation occupancy for first ion, spin component: 1
7.281 -3.417 -0.899 2.083 0.007 0.342 -0.806 -0.004
-3.417 1.916 0.618 -1.588 0.002 -0.207 0.548 0.002
-0.899 0.618 2.886 -0.355 -0.523 -0.807 0.109 0.276
2.083 -1.588 -0.355 4.181 -0.285 0.103 -1.236 0.124
0.007 0.002 -0.523 -0.285 3.467 0.278 0.126 -0.894
0.342 -0.207 -0.807 0.103 0.278 0.249 -0.035 -0.110
-0.806 0.548 0.109 -1.236 0.126 -0.035 0.390 -0.046
-0.004 0.002 0.276 0.124 -0.894 -0.110 -0.046 0.258
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 179089.53125177890.03289************ -186.36716 -32.13871 89.32146
Hartree183543.56574182600.31952************ -181.48995 -28.38072 103.67140
E(xc) -2230.10938 -2225.97300 -2226.14930 -1.89092 -0.02598 0.05913
Local ************************359578.42929 309.64124 66.65475 -200.80473
n-local 2004.92007 1882.19910 1926.40202 41.59645 -1.82054 -3.12011
augment -165.44396 -151.92425 -168.74234 -4.83815 0.66889 0.80052
Kinetic 7474.48550 7393.39767 7432.43720 34.92133 3.64951 19.09644
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1872165 -29.7487008 -5.2885740 11.5728335 8.6072080 9.0241095
in kB -4.3250435 -6.0727385 -1.0795808 2.3624155 1.7570288 1.8421328
external PRESSURE = -3.8257876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.339E+01 -.484E+02 0.186E+03 0.330E+01 0.475E+02 -.192E+03 -.234E+00 0.254E+00 0.499E+01 -.247E-04 0.224E-03 0.342E-03
-.275E+02 0.241E+02 0.163E+03 0.268E+02 -.237E+02 -.170E+03 -.493E+00 -.960E+00 0.701E+01 0.788E-04 0.159E-03 0.302E-03
0.254E+01 -.506E+01 0.406E+03 -.249E+01 0.511E+01 -.408E+03 -.882E-03 -.110E+00 0.166E+01 0.300E-04 -.288E-03 0.135E-03
0.296E+01 -.397E+01 0.407E+03 -.297E+01 0.411E+01 -.409E+03 0.124E+00 0.277E-01 0.144E+01 0.233E-04 -.143E-03 0.152E-03
-.386E-01 0.660E+01 0.289E+03 0.802E+00 -.622E+01 -.289E+03 -.298E+00 -.878E+00 0.112E+00 0.455E-04 0.117E-03 0.322E-03
0.183E+02 -.220E+02 0.166E+03 -.194E+02 0.249E+02 -.174E+03 0.177E+01 -.461E+01 0.662E+01 0.125E-03 -.351E-03 0.151E-03
0.168E+01 -.308E+01 0.515E+03 -.181E+01 0.330E+01 -.518E+03 0.143E+00 -.248E+00 0.257E+01 0.523E-04 -.237E-03 -.133E-03
0.257E+02 -.623E+02 0.187E+03 -.255E+02 0.615E+02 -.194E+03 0.840E+00 0.290E+00 0.669E+01 -.669E-04 -.186E-03 -.100E-03
-.681E+01 -.244E+01 0.421E+03 0.690E+01 0.224E+01 -.422E+03 0.122E+00 0.270E+00 0.163E+01 -.533E-04 -.302E-03 -.346E-06
0.547E+01 -.215E+01 0.413E+03 -.550E+01 0.203E+01 -.415E+03 0.694E-01 0.133E+00 0.136E+01 0.494E-04 -.349E-03 0.176E-04
0.894E+00 -.103E+02 0.289E+03 -.225E+01 0.959E+01 -.289E+03 0.115E+01 0.527E+00 0.311E+00 0.475E-04 -.323E-03 0.711E-04
-.435E+01 -.717E+01 0.187E+03 0.477E+01 0.622E+01 -.192E+03 -.101E+01 0.107E+01 0.361E+01 0.186E-04 -.141E-03 -.306E-03
-.121E+01 -.219E+01 0.520E+03 0.141E+01 0.190E+01 -.522E+03 -.159E+00 0.241E+00 0.258E+01 0.204E-04 -.304E-03 -.340E-04
-.197E+02 0.194E+02 0.224E+03 0.203E+02 -.198E+02 -.232E+03 -.124E+01 -.119E+00 0.898E+01 -.220E-03 -.710E-04 -.900E-04
-.489E+01 0.560E+01 0.423E+03 0.480E+01 -.560E+01 -.424E+03 -.653E-01 -.192E+00 0.938E+00 -.426E-04 0.283E-03 0.124E-03
-.628E+01 0.333E+01 0.411E+03 0.652E+01 -.343E+01 -.412E+03 -.349E+00 0.484E-02 0.126E+01 -.146E-04 0.175E-03 0.758E-04
-.189E+02 0.426E+01 0.300E+03 0.184E+02 -.454E+01 -.299E+03 0.574E+00 0.475E+00 -.226E-01 -.415E-04 -.106E-03 -.696E-04
-.544E+02 0.270E+02 0.203E+03 0.525E+02 -.262E+02 -.206E+03 0.169E+01 -.132E+01 0.275E+01 -.307E-04 0.179E-03 0.207E-03
-.359E+01 0.340E+01 0.522E+03 0.356E+01 -.365E+01 -.524E+03 -.132E-01 0.261E+00 0.236E+01 -.525E-04 0.265E-03 0.765E-04
-.202E+02 0.385E+02 0.176E+03 0.210E+02 -.398E+02 -.186E+03 -.152E+01 0.284E+01 0.106E+02 -.520E-04 0.236E-03 0.280E-03
-.162E-01 0.419E+01 0.411E+03 0.137E-01 -.395E+01 -.413E+03 -.289E+00 -.490E+00 0.160E+01 0.765E-04 0.300E-03 0.241E-03
-.414E+01 0.723E+01 0.405E+03 0.419E+01 -.686E+01 -.406E+03 0.876E-01 -.233E+00 0.116E+01 -.113E-03 0.336E-03 0.282E-03
-.877E+01 0.202E+02 0.302E+03 0.904E+01 -.199E+02 -.300E+03 0.463E-01 -.618E+00 -.172E+01 -.435E-04 0.320E-03 0.253E-03
-.149E+01 0.398E+01 0.516E+03 0.152E+01 -.342E+01 -.519E+03 0.159E-01 -.631E+00 0.288E+01 -.409E-04 0.298E-03 -.178E-04
-.468E+01 -.568E+01 0.408E+03 0.480E+01 0.523E+01 -.410E+03 0.510E-01 0.473E+00 0.159E+01 -.977E-04 -.263E-04 0.241E-03
-.796E+01 -.112E+02 0.278E+03 0.714E+01 0.110E+02 -.280E+03 0.425E+00 0.899E+00 0.166E+01 -.608E-04 0.210E-03 0.391E-03
0.412E+01 0.941E+00 0.401E+03 -.407E+01 -.111E+01 -.402E+03 -.143E+00 0.134E+00 0.961E+00 0.422E-04 0.153E-03 0.279E-03
-.117E+02 -.205E+02 0.173E+03 0.128E+02 0.189E+02 -.179E+03 -.146E+01 0.229E+01 0.569E+01 -.569E-04 -.105E-04 0.241E-03
-.964E+00 -.173E+01 0.512E+03 0.113E+01 0.132E+01 -.515E+03 -.142E+00 0.379E+00 0.244E+01 -.148E-04 -.985E-05 -.745E-04
0.386E+02 -.230E+02 0.162E+03 -.371E+02 0.228E+02 -.171E+03 -.582E+00 0.987E+00 0.911E+01 -.665E-04 -.205E-03 0.269E-03
-.320E+00 -.326E+01 0.516E+03 0.519E+00 0.317E+01 -.519E+03 -.224E+00 0.109E+00 0.295E+01 -.577E-04 -.112E-03 -.112E-03
0.219E+00 -.101E+02 0.427E+03 -.113E+00 0.991E+01 -.429E+03 -.118E-01 0.115E+00 0.152E+01 -.270E-04 -.394E-03 0.501E-04
0.621E+01 -.255E+02 0.293E+03 -.648E+01 0.254E+02 -.294E+03 0.145E-01 0.511E+00 0.148E+01 0.123E-04 -.294E-03 0.180E-03
-.646E+01 -.100E+02 0.411E+03 0.640E+01 0.985E+01 -.412E+03 0.662E-01 0.121E+00 0.969E+00 -.500E-04 -.383E-03 0.104E-03
-.143E+02 -.810E+01 0.295E+03 0.130E+02 0.758E+01 -.295E+03 0.118E+01 0.368E+00 -.520E+00 -.256E-04 -.186E-03 0.268E-03
-.397E+01 -.239E+02 0.208E+03 0.531E+01 0.226E+02 -.213E+03 -.144E+01 0.956E+00 0.497E+01 -.725E-04 -.265E-03 0.132E-04
-.193E+01 -.665E+01 0.522E+03 0.204E+01 0.617E+01 -.525E+03 -.927E-01 0.486E+00 0.284E+01 -.383E-04 -.382E-03 -.890E-04
0.140E+02 0.448E+02 0.188E+03 -.157E+02 -.446E+02 -.197E+03 0.884E+00 0.607E+00 0.924E+01 0.128E-03 0.110E-03 -.181E-03
0.369E+01 -.335E+01 0.524E+03 -.368E+01 0.323E+01 -.526E+03 -.408E-01 0.195E+00 0.264E+01 0.254E-04 -.353E-03 -.771E-04
0.548E+01 0.332E+01 0.410E+03 -.563E+01 -.335E+01 -.411E+03 -.941E-01 -.126E+00 0.130E+01 0.362E-04 0.880E-05 0.215E-04
0.150E+02 0.944E+01 0.293E+03 -.134E+02 -.871E+01 -.292E+03 -.158E+01 -.643E+00 -.276E+00 0.263E-04 -.167E-03 -.840E-04
0.280E+01 0.289E+01 0.425E+03 -.283E+01 -.245E+01 -.426E+03 0.205E+00 -.255E+00 0.106E+01 0.245E-05 -.159E-03 0.217E-04
-.330E+01 0.439E+01 0.324E+03 0.274E+01 -.470E+01 -.323E+03 0.971E+00 -.486E+00 -.113E+01 -.243E-04 -.282E-03 0.255E-04
0.342E+02 -.359E+02 0.190E+03 -.348E+02 0.376E+02 -.195E+03 0.899E+00 -.457E+01 0.238E+01 0.909E-04 0.776E-05 -.209E-03
0.361E+01 0.172E+01 0.523E+03 -.354E+01 -.192E+01 -.525E+03 -.397E-01 0.161E+00 0.254E+01 0.179E-04 -.373E-04 0.444E-04
0.108E+02 -.293E+02 0.191E+03 -.114E+02 0.291E+02 -.196E+03 0.291E+00 -.560E+00 0.393E+01 0.173E-04 -.243E-03 -.219E-04
0.673E-01 0.174E+01 0.517E+03 -.152E+00 -.196E+01 -.520E+03 0.514E-01 0.280E+00 0.265E+01 0.173E-04 0.113E-03 0.601E-04
0.204E+01 0.659E+01 0.409E+03 -.207E+01 -.683E+01 -.410E+03 0.370E-01 0.349E+00 0.164E+01 0.714E-04 0.425E-03 0.290E-03
0.112E+01 0.134E+01 0.286E+03 -.451E+00 -.105E+01 -.286E+03 -.824E+00 0.264E+00 0.274E-01 0.222E-04 0.236E-03 0.214E-03
0.855E+01 0.607E+01 0.418E+03 -.849E+01 -.613E+01 -.419E+03 -.117E+00 0.128E-01 0.136E+01 0.602E-04 0.366E-03 0.167E-03
0.149E+02 -.482E+01 0.289E+03 -.149E+02 0.455E+01 -.288E+03 -.238E+00 0.502E+00 -.572E-01 0.427E-04 0.124E-03 0.625E-04
-.108E+02 0.485E+00 0.158E+03 0.103E+02 -.417E+00 -.166E+03 -.154E+00 -.103E+00 0.708E+01 0.455E-04 0.404E-03 0.160E-03
0.229E+01 0.357E+01 0.517E+03 -.230E+01 -.380E+01 -.520E+03 0.510E-01 0.145E+00 0.260E+01 0.606E-04 0.396E-03 0.596E-04
0.163E+02 0.306E+02 0.157E+03 -.153E+02 -.300E+02 -.163E+03 0.395E+00 -.744E+00 0.494E+01 -.569E-04 0.231E-03 0.282E-03
-.139E+01 0.427E+01 0.514E+03 0.143E+01 -.430E+01 -.517E+03 -.115E+00 0.102E+00 0.287E+01 -.544E-04 0.389E-03 0.293E-04
0.359E+01 0.148E+02 0.281E+03 -.389E+01 -.148E+02 -.280E+03 0.201E+00 -.342E+00 -.266E+00 0.144E-04 0.345E-03 0.395E-03
0.220E+01 0.214E+01 0.515E+03 -.230E+01 -.185E+01 -.518E+03 0.770E-01 -.247E+00 0.226E+01 0.705E-04 0.204E-03 -.545E-04
0.140E+02 -.462E+01 0.284E+03 -.124E+02 0.545E+01 -.284E+03 -.155E+01 -.309E+00 -.457E+00 0.586E-05 -.516E-04 0.292E-03
-.119E+01 -.512E+01 0.515E+03 0.103E+01 0.506E+01 -.518E+03 0.108E+00 0.678E-01 0.249E+01 0.401E-05 -.336E-03 -.101E-03
-.974E+01 -.243E+02 0.302E+03 0.916E+01 0.239E+02 -.302E+03 -.108E+00 0.130E+01 0.692E-01 -.448E-04 -.322E-03 0.167E-04
-.213E+01 -.750E+00 0.526E+03 0.233E+01 0.765E+00 -.528E+03 -.221E+00 -.459E-02 0.277E+01 -.221E-04 -.199E-03 0.121E-04
0.335E+01 0.758E+01 0.313E+03 -.237E+01 -.752E+01 -.313E+03 -.789E+00 -.779E-01 -.354E+00 -.900E-05 0.379E-04 0.625E-04
0.107E+01 0.462E+01 0.524E+03 -.106E+01 -.409E+01 -.527E+03 -.265E-01 -.480E+00 0.243E+01 0.127E-04 0.308E-03 0.775E-04
0.148E+02 0.144E+02 0.295E+03 -.124E+02 -.134E+02 -.295E+03 -.217E+01 -.982E+00 -.215E+00 0.342E-04 0.352E-03 0.322E-03
-.250E+02 0.342E+02 -.355E+03 0.311E+02 -.499E+02 0.366E+03 -.618E+01 0.159E+02 -.105E+02 -.188E-03 0.177E-03 0.317E-03
0.467E+02 -.223E+02 -.738E+03 -.634E+02 0.279E+02 0.753E+03 0.168E+02 -.527E+01 -.149E+02 -.217E-03 0.278E-03 0.872E-04
-.444E+02 0.419E+02 -.313E+03 0.549E+02 -.489E+02 0.323E+03 -.107E+02 0.725E+01 -.107E+02 -.126E-03 0.508E-03 0.375E-03
0.209E+02 0.479E+02 -.521E+02 -.181E+02 -.594E+02 0.492E+02 -.227E+01 0.114E+02 0.318E+01 0.342E-03 0.185E-04 0.121E-03
0.797E+00 0.173E+02 -.406E+03 0.195E+00 -.128E+02 0.418E+03 -.636E+00 -.505E+01 -.117E+02 0.492E-05 0.520E-03 0.276E-03
-.503E+02 0.927E+02 -.696E+03 0.537E+02 -.106E+03 0.709E+03 -.333E+01 0.138E+02 -.137E+02 0.131E-03 -.370E-03 -.838E-03
0.124E+02 0.219E+01 -.300E+03 -.228E+02 -.380E+01 0.313E+03 0.105E+02 0.187E+01 -.130E+02 0.145E-03 -.400E-04 -.398E-03
-.343E+02 -.428E+02 -.248E+03 0.433E+02 0.600E+02 0.251E+03 -.930E+01 -.175E+02 -.298E+01 -.161E-03 -.519E-03 -.785E-04
-.184E+02 0.592E+02 -.772E+02 0.177E+02 -.807E+02 0.716E+02 0.277E+00 0.214E+02 0.564E+01 -.193E-03 -.140E-03 -.251E-03
-.249E+01 -.822E+02 -.307E+03 -.154E+01 0.870E+02 0.309E+03 0.410E+01 -.465E+01 -.214E+01 0.145E-03 -.111E-03 0.289E-03
-.332E+02 -.707E+02 -.638E+03 0.515E+02 0.821E+02 0.642E+03 -.186E+02 -.116E+02 -.406E+01 0.695E-03 -.513E-05 0.357E-03
0.789E+01 0.731E+01 -.192E+03 -.781E+01 -.109E+02 0.193E+03 0.496E-01 0.401E+01 -.104E+01 0.184E-03 0.153E-03 0.473E-03
0.596E+01 -.417E+02 -.170E+03 -.869E+01 0.474E+02 0.170E+03 0.273E+01 -.593E+01 0.287E+00 -.502E-04 -.217E-03 0.434E-03
-.304E+02 -.505E+02 -.271E+03 0.328E+02 0.555E+02 0.274E+03 -.242E+01 -.509E+01 -.267E+01 -.450E-04 -.294E-03 0.480E-03
-.475E+02 -.880E+02 -.616E+03 0.622E+02 0.991E+02 0.624E+03 -.149E+02 -.114E+02 -.854E+01 -.241E-03 0.823E-05 0.659E-03
-.228E+02 0.536E+02 -.808E+02 0.271E+02 -.733E+02 0.784E+02 -.436E+01 0.197E+02 0.243E+01 0.169E-03 0.253E-03 0.546E-03
0.310E+02 -.335E+01 -.642E+03 -.468E+02 0.652E+01 0.652E+03 0.161E+02 -.273E+01 -.979E+01 0.637E-04 0.245E-03 -.241E-03
-.388E+02 -.649E+02 -.216E+03 0.525E+02 0.719E+02 0.207E+03 -.137E+02 -.701E+01 0.894E+01 0.678E-05 0.191E-03 0.379E-03
-.554E+02 0.381E+02 -.317E+03 0.596E+02 -.443E+02 0.312E+03 -.420E+01 0.643E+01 0.512E+01 -.222E-03 0.466E-03 0.225E-03
0.244E+02 0.183E+01 -.808E+02 -.385E+02 0.140E+02 0.783E+02 0.140E+02 -.158E+02 0.229E+01 0.158E-04 -.296E-04 -.660E-04
-.458E+02 0.645E+02 -.244E+03 0.534E+02 -.730E+02 0.248E+03 -.781E+01 0.848E+01 -.335E+01 -.578E-04 0.272E-03 0.155E-03
0.663E+02 0.508E+02 -.121E+03 -.695E+02 -.557E+02 0.116E+03 0.351E+01 0.487E+01 0.529E+01 0.290E-04 -.172E-03 -.343E-03
-.373E+02 -.155E+02 -.119E+03 0.391E+02 -.879E-01 0.122E+03 -.158E+01 0.156E+02 -.242E+01 -.115E-03 -.297E-03 0.805E-04
-.128E+03 -.894E+01 -.221E+03 0.149E+03 0.120E+02 0.219E+03 -.208E+02 -.247E+01 0.216E+01 -.459E-03 -.129E-03 -.175E-03
0.166E+01 0.608E+02 -.676E+03 0.165E+00 -.736E+02 0.689E+03 -.172E+01 0.133E+02 -.131E+02 0.162E-03 -.805E-04 -.299E-03
0.725E+02 0.128E+02 -.378E+03 -.824E+02 -.108E+02 0.399E+03 0.977E+01 -.199E+01 -.211E+02 0.211E-03 -.991E-04 -.196E-03
0.616E+02 0.799E+02 -.254E+03 -.614E+02 -.931E+02 0.253E+03 -.394E+00 0.135E+02 0.109E+01 0.135E-03 0.151E-03 0.146E-03
0.706E+02 -.481E+02 0.473E+02 -.810E+02 0.564E+02 -.532E+02 0.103E+02 -.830E+01 0.633E+01 -.178E-03 -.196E-03 -.774E-04
-.172E+02 -.271E+02 -.269E+03 0.260E+02 0.381E+02 0.259E+03 -.860E+01 -.110E+02 0.945E+01 0.236E-03 -.106E-03 0.493E-04
0.208E+02 0.963E+01 -.402E+03 -.220E+02 -.203E+02 0.413E+03 0.816E+00 0.105E+02 -.117E+02 0.314E-04 -.354E-03 0.204E-03
0.417E+02 -.266E+02 -.526E+03 -.624E+02 0.379E+02 0.521E+03 0.211E+02 -.112E+02 0.575E+01 -.533E-04 0.134E-03 0.291E-03
0.450E+01 -.528E+02 -.469E+03 0.103E+02 0.581E+02 0.468E+03 -.148E+02 -.566E+01 0.174E+01 0.239E-03 -.322E-03 0.609E-03
0.217E+02 -.157E+02 -.756E+02 -.283E+02 0.271E+02 0.728E+02 0.665E+01 -.113E+02 0.317E+01 0.636E-04 0.225E-03 0.325E-03
0.704E+02 0.409E+02 -.294E+03 -.818E+02 -.356E+02 0.292E+03 0.111E+02 -.529E+01 0.128E+01 0.101E-03 0.592E-03 0.464E-04
0.528E+01 -.566E+02 -.336E+03 -.865E+00 0.671E+02 0.345E+03 -.440E+01 -.105E+02 -.954E+01 0.853E-04 0.423E-03 0.281E-03
0.510E+01 0.280E+02 0.924E+02 -.336E+01 -.314E+02 -.103E+03 -.152E+01 0.318E+01 0.116E+02 -.458E-04 0.380E-04 0.420E-03
-.360E+02 0.133E+03 -.628E+03 0.361E+02 -.159E+03 0.620E+03 -.542E+00 0.263E+02 0.823E+01 -.391E-03 0.495E-03 -.543E-03
0.322E+02 -.931E+01 -.283E+03 -.311E+02 0.111E+02 0.284E+03 -.910E+00 -.178E+01 -.145E+01 0.363E-05 0.280E-03 -.618E-04
-.476E+02 -.124E+02 -.345E+03 0.451E+02 0.989E+01 0.345E+03 0.247E+01 0.268E+01 -.574E+00 -.441E-04 -.169E-03 -.291E-04
0.202E+02 -.183E+02 -.341E+03 -.155E+02 0.153E+02 0.338E+03 -.492E+01 0.321E+01 0.314E+01 0.248E-03 -.798E-04 0.215E-03
-.338E+01 0.291E+02 -.339E+03 0.537E+01 -.271E+02 0.340E+03 -.193E+01 -.239E+01 -.961E+00 -.512E-04 0.122E-03 0.196E-03
0.197E+02 -.325E+02 -.342E+03 -.131E+02 0.319E+02 0.339E+03 -.632E+01 0.501E+00 0.348E+01 -.142E-04 -.149E-03 0.378E-03
0.473E+01 -.719E+01 -.362E+03 -.640E+01 0.786E+01 0.362E+03 0.194E+01 -.446E+00 -.367E+00 -.554E-04 -.710E-04 0.223E-03
-.316E+01 0.196E+02 -.249E+03 0.434E+01 -.160E+02 0.249E+03 -.120E+01 -.362E+01 -.506E+00 -.435E-05 0.312E-04 0.576E-04
-.139E+02 -.204E+02 -.369E+03 0.127E+02 0.174E+02 0.367E+03 0.113E+01 0.295E+01 0.247E+01 0.144E-04 0.177E-03 -.165E-03
0.346E+01 0.111E+02 -.346E+03 -.382E+01 -.993E+01 0.347E+03 0.601E+00 -.986E+00 -.958E+00 -.285E-04 0.594E-04 -.223E-03
0.202E+02 0.559E+02 -.306E+03 -.141E+02 -.577E+02 0.304E+03 -.600E+01 0.195E+01 0.214E+01 0.820E-04 -.155E-03 -.265E-03
-.452E+02 -.766E+02 -.263E+03 0.449E+02 0.723E+02 0.265E+03 0.160E+00 0.438E+01 -.218E+01 -.150E-03 0.627E-04 -.288E-03
-.417E+02 0.679E+01 -.279E+03 0.391E+02 -.582E+01 0.280E+03 0.279E+01 -.633E+00 -.170E+01 -.206E-03 0.658E-04 0.129E-03
-.309E+02 0.274E+02 -.268E+03 0.263E+02 -.303E+02 0.268E+03 0.437E+01 0.322E+01 0.485E+00 -.252E-04 -.165E-03 -.146E-04
0.374E+02 0.131E+02 -.205E+03 -.373E+02 -.120E+02 0.209E+03 0.639E-01 -.119E+01 -.400E+01 0.118E-03 0.703E-04 -.128E-03
0.285E+02 -.365E+02 -.403E+03 -.282E+02 0.398E+02 0.402E+03 0.532E-01 -.320E+01 0.144E+01 0.959E-04 0.134E-03 0.274E-03
0.171E+02 0.843E+01 -.218E+03 -.191E+02 -.534E+01 0.217E+03 0.184E+01 -.320E+01 0.141E+01 -.713E-04 -.416E-04 0.157E-03
-.805E+01 -.793E+01 -.346E+03 0.889E+01 0.109E+02 0.339E+03 -.626E+00 -.308E+01 0.681E+01 0.160E-03 -.135E-03 0.236E-03
-.328E+02 -.111E+01 -.384E+03 0.326E+02 -.231E+01 0.384E+03 0.334E+00 0.359E+01 0.116E+00 -.394E-04 -.286E-04 0.577E-05
0.175E+02 0.241E+02 -.252E+03 -.184E+02 -.205E+02 0.254E+03 0.526E+00 -.331E+01 -.125E+01 0.423E-04 0.183E-03 0.372E-04
0.426E+01 0.197E+02 -.427E+03 -.545E+01 -.153E+02 0.425E+03 0.117E+01 -.430E+01 0.152E+01 -.933E-04 0.144E-03 -.281E-03
-.294E+02 -.185E+02 -.340E+03 0.299E+02 0.150E+02 0.340E+03 -.167E+00 0.348E+01 -.381E+00 -.332E-04 0.723E-05 0.657E-04
0.445E+02 0.210E+02 -.355E+03 -.401E+02 -.231E+02 0.355E+03 -.408E+01 0.144E+01 -.575E+00 0.113E-03 -.146E-03 -.136E-03
-.870E+01 0.361E+02 -.334E+03 0.878E+01 -.334E+02 0.333E+03 0.887E-01 -.239E+01 0.796E+00 0.376E-04 0.193E-03 0.171E-03
0.117E+02 -.147E+02 -.295E+03 -.147E+02 0.166E+02 0.297E+03 0.292E+01 -.157E+01 -.115E+01 0.743E-04 -.602E-04 0.205E-03
-.505E+01 -.118E+00 -.268E+03 0.506E+01 0.943E-01 0.268E+03 -.138E-01 0.234E-01 -.117E+00 -.535E-04 0.394E-03 0.323E-03
0.132E+03 -.131E+02 -.563E+03 -.132E+03 0.125E+02 0.563E+03 0.492E+00 0.353E+00 0.545E-01 -.145E-03 0.827E-03 0.276E-03
0.925E+01 -.686E+02 -.547E+03 -.101E+02 0.708E+02 0.552E+03 0.112E+01 -.235E+01 -.545E+01 -.482E-03 0.884E-03 0.529E-03
-.889E+02 0.288E+02 -.606E+03 0.890E+02 -.299E+02 0.606E+03 -.811E+00 0.277E+00 0.538E+00 -.614E-03 0.105E-02 -.615E-04
0.436E+02 -.299E+02 -.683E+02 -.482E+02 0.329E+02 0.684E+02 0.460E+01 -.301E+01 -.133E+00 -.634E-04 0.136E-03 0.310E-04
0.982E+01 0.507E+02 -.784E+02 -.109E+02 -.558E+02 0.801E+02 0.111E+01 0.512E+01 -.169E+01 -.395E-05 0.537E-04 0.105E-03
-.216E+02 0.134E+01 -.319E+02 0.236E+02 -.148E+01 0.267E+02 -.198E+01 0.142E+00 0.511E+01 0.301E-05 0.158E-03 0.154E-03
0.440E+02 0.580E+02 -.137E+03 -.463E+02 -.634E+02 0.137E+03 0.224E+01 0.514E+01 0.137E+00 -.773E-04 0.155E-03 -.461E-05
0.492E+02 -.377E+02 -.106E+03 -.523E+02 0.408E+02 0.103E+03 0.308E+01 -.283E+01 0.366E+01 -.362E-04 0.160E-03 0.988E-04
0.299E+02 -.309E+02 -.181E+03 -.308E+02 0.336E+02 0.187E+03 0.993E+00 -.255E+01 -.515E+01 -.743E-04 0.285E-03 0.120E-03
-.142E+02 -.797E+02 -.122E+03 0.155E+02 0.856E+02 0.121E+03 -.115E+01 -.547E+01 0.981E+00 -.121E-03 0.139E-03 0.121E-03
0.246E+02 0.968E+01 -.121E+03 -.253E+02 -.966E+01 0.123E+03 0.259E+00 0.534E+00 -.218E+01 -.216E-04 0.313E-04 -.236E-04
-.371E+02 -.222E+02 -.895E+02 0.408E+02 0.244E+02 0.929E+02 -.375E+01 -.225E+01 -.336E+01 0.147E-04 0.690E-04 0.151E-04
-.216E+02 -.483E+02 -.167E+03 0.228E+02 0.530E+02 0.171E+03 -.756E+00 -.454E+01 -.337E+01 -.151E-03 0.262E-03 0.465E-04
0.101E+02 0.512E+02 -.166E+03 -.118E+02 -.545E+02 0.168E+03 0.188E+01 0.376E+01 -.297E+01 -.116E-03 0.288E-03 -.151E-04
-.658E+02 0.234E+02 -.123E+03 0.710E+02 -.253E+02 0.120E+03 -.483E+01 0.197E+01 0.235E+01 -.116E-03 0.209E-03 -.328E-04
-----------------------------------------------------------------------------------------------
0.334E+02 -.249E+02 -.738E+02 0.171E-12 -.252E-12 0.145E-10 -.336E+02 0.250E+02 0.739E+02 -.158E-02 0.719E-02 0.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.326832 -0.664526 -0.719910
-2.39143 18.28492 10.79530 -1.201135 -0.521313 -0.197874
8.90215 15.88120 8.06106 0.044912 -0.060950 0.029329
0.13751 17.08306 8.06106 0.115794 0.165113 0.040974
-0.53805 18.88584 9.42818 0.466184 -0.502108 0.153944
-1.04031 14.67935 10.79530 0.649425 -1.775357 -1.035677
-1.71587 16.48213 6.69394 0.016062 -0.028168 -0.080882
7.72433 13.47749 10.79530 1.008048 -0.467217 -0.004522
6.54652 11.07378 8.06106 0.212401 0.066625 0.040819
10.25328 12.27563 8.06106 0.034442 0.013910 -0.044727
9.57771 14.07842 9.42818 -0.205709 -0.210037 0.232110
9.07546 9.87192 10.79530 -0.585360 0.119192 -1.412914
8.39990 11.67470 6.69394 0.042600 -0.051086 -0.121714
5.36870 8.67006 10.79530 -0.694244 -0.467291 0.712749
4.19088 6.26635 8.06106 -0.160117 -0.188214 -0.063219
7.89764 7.46821 8.06106 -0.109489 -0.093646 0.021942
7.22208 9.27099 9.42818 0.002336 0.199004 0.350125
6.71982 5.06449 10.79530 -0.194259 -0.472467 -0.977133
6.04426 6.86728 6.69394 -0.046820 0.011248 -0.012206
3.01306 3.86264 10.79530 -0.686104 1.538184 1.490022
1.83524 1.45892 8.06106 -0.290893 -0.242935 0.084078
5.54200 2.66078 8.06106 0.144294 0.141149 0.010785
4.86644 4.46357 9.42818 0.315927 -0.321469 -0.308009
3.68862 2.05985 6.69394 0.046707 -0.067802 -0.084227
3.84427 18.28492 8.06106 0.179997 0.020996 0.011146
6.21756 0.85800 9.42818 -0.387133 0.707953 0.477109
10.59988 0.25707 8.06106 -0.089372 -0.034365 -0.130855
6.37321 17.08306 10.79530 -0.339501 0.683564 -0.653288
5.69765 18.88584 6.69394 0.021964 -0.033045 -0.082220
2.66645 15.88120 10.79530 0.965965 0.832853 -0.158208
1.99089 17.68399 6.69394 -0.024617 0.018902 -0.184486
1.48863 13.47749 8.06106 0.094968 -0.119667 0.035907
0.81307 15.28027 9.42818 -0.257534 0.374440 0.410203
5.19539 14.67935 8.06106 0.011002 -0.025581 -0.019214
4.51983 16.48213 9.42818 -0.115077 -0.154866 -0.094357
4.01758 12.27563 10.79530 -0.091176 -0.431354 -0.270420
3.34201 14.07842 6.69394 0.023236 0.001683 -0.169652
0.31082 11.07378 10.79530 -0.764406 0.817514 0.760446
-0.36475 12.87656 6.69394 -0.027740 0.082451 -0.103528
-0.86700 8.67006 8.06106 -0.242659 -0.149979 0.033580
-1.54256 10.47285 9.42818 0.024567 0.086426 0.319443
2.83976 9.87192 8.06106 0.172812 0.183005 0.038273
2.16420 11.67470 9.42818 0.401887 -0.799389 -0.342804
1.66194 7.46821 10.79530 0.280925 -2.809222 -2.094195
0.98638 9.27099 6.69394 0.026878 -0.040247 -0.028604
10.42658 6.26635 10.79530 -0.241542 -0.702180 -0.730727
9.75102 8.06914 6.69394 -0.032232 0.065019 -0.118534
9.24876 3.86264 8.06106 0.013545 0.109408 0.046251
8.57320 5.66542 9.42818 -0.158191 0.550174 0.354303
0.48412 5.06449 8.06106 -0.055524 -0.043432 0.048534
-0.19144 6.86728 9.42818 -0.211802 0.233491 0.365595
11.77770 2.66078 10.79530 -0.683412 -0.036228 -0.425115
11.10214 4.46357 6.69394 0.035741 -0.087355 -0.127002
8.07094 1.45892 10.79530 1.379754 -0.152086 -0.925512
7.39538 3.26171 6.69394 -0.072282 0.077683 -0.194349
9.92432 2.05985 9.42818 -0.094662 -0.361551 0.188334
-0.01814 0.85800 6.69394 -0.018564 0.037959 -0.084373
8.22659 17.68399 9.42818 0.031836 0.512087 0.066640
7.04877 15.28027 6.69394 -0.053617 0.013075 -0.091529
5.87095 12.87656 9.42818 -0.681246 0.977764 0.055753
4.69314 10.47285 6.69394 -0.028981 0.009742 -0.137512
3.51532 8.06914 9.42818 0.196500 -0.028056 -0.133022
2.33750 5.66542 6.69394 -0.007682 0.050719 -0.075168
1.15968 3.26171 9.42818 0.227869 0.012872 -0.067364
6.70996 16.59664 12.40215 -0.076026 0.210876 0.075256
7.91692 19.02141 13.87218 0.164910 0.380219 -0.205598
8.65319 2.08005 12.27560 -0.169196 0.273147 0.011351
10.40282 4.73530 11.59269 0.473952 -0.036055 0.238608
11.32971 2.52441 12.47435 0.357683 -0.603604 0.031437
8.11202 7.07584 13.87068 0.121370 0.170471 0.204929
9.21128 9.48272 12.40404 0.118250 0.261455 -0.014685
10.55762 7.16324 12.24345 -0.223937 -0.372589 0.127038
7.74492 11.98255 11.75337 -0.407561 -0.167318 0.000825
8.49671 14.14706 12.28020 0.070477 0.104752 0.384618
10.24553 11.96444 13.46863 -0.258413 -0.230637 0.441792
9.44554 17.13408 11.98380 0.131999 0.396881 0.030477
3.19739 13.34115 11.90147 -0.000171 -0.149031 0.167198
3.77744 15.83533 12.14056 -0.000768 -0.096647 -0.085597
5.66030 13.67374 13.31396 -0.275204 -0.341948 -0.119775
2.11194 18.18755 11.64991 -0.080167 -0.014974 0.095359
6.27362 1.26572 13.35280 0.258357 0.433044 -0.097761
5.01042 18.36356 12.07247 -0.009532 -0.042675 0.085536
4.12781 4.00660 12.29143 0.062282 0.261796 0.079602
5.99518 6.22135 11.76312 -0.117607 0.043684 -0.152561
6.89376 3.98799 12.12018 -0.222441 -0.085274 -0.094521
4.03748 8.99800 12.04012 0.331435 -0.040065 0.043660
4.90082 11.31365 11.86693 0.195585 0.048050 0.237067
6.35918 8.60146 12.29216 -0.276790 0.571286 0.153203
0.08540 5.32548 13.59938 0.108773 0.407895 -0.130598
1.57325 7.62223 12.46907 -0.108758 0.100571 -0.206875
-0.38431 10.28341 12.24406 -0.239296 0.253176 0.087181
0.11972 12.82572 11.23322 -0.085506 -0.001117 0.437282
1.89381 10.84481 12.29169 0.235277 0.033043 -0.096488
-1.30012 14.98702 12.47622 -0.366292 -0.202864 -0.075523
-0.46820 17.58159 12.97044 0.310592 0.007880 0.424669
1.37312 15.03650 12.65980 -0.046714 -0.337659 0.479243
0.45344 0.56207 11.61705 0.003503 0.094065 0.363952
2.07995 2.99928 12.19135 -0.264357 0.001910 -0.473394
3.59012 0.73195 12.27876 0.011794 -0.024735 0.085344
2.11255 5.62477 11.14004 0.222379 -0.307223 0.624176
4.74561 8.77229 14.68201 -0.494228 0.453177 0.226863
9.77534 3.50213 12.80309 0.152998 0.008752 0.064340
9.50708 8.00428 13.53664 -0.053829 0.140639 0.023512
8.68314 12.55422 13.23470 -0.181347 0.230667 -0.464814
8.11501 17.40806 13.37131 0.057967 -0.331733 0.029273
4.09983 14.37334 13.13913 0.268253 -0.081551 0.133245
4.98129 16.84610 13.17257 0.283286 0.220054 0.347768
3.47369 18.92779 12.72079 -0.016292 -0.039601 0.203976
7.26763 2.69422 13.36806 -0.091269 -0.100091 0.145377
5.46046 4.80381 13.15760 0.236484 0.190880 -0.004865
6.51611 7.07502 13.27865 0.103925 0.203905 0.207877
5.25525 9.68201 13.27118 -0.121413 0.065793 0.046722
6.14613 12.02651 12.97017 0.137493 0.341780 0.086915
1.57048 5.76424 12.87447 -0.179030 0.308764 0.404191
2.43573 9.20219 12.73608 0.254746 -0.077019 0.255159
0.70114 11.04118 13.71303 0.297183 0.131895 -0.280998
1.43007 13.27181 12.38235 -0.106270 -0.112764 0.273973
0.02225 15.96537 13.18055 0.217740 -0.128734 -0.132392
1.02609 18.44799 13.35167 0.040412 0.173909 0.247096
1.92070 1.27763 12.59982 -0.335108 0.300379 0.304667
2.94610 3.72105 13.73557 -0.031358 0.095785 -0.586403
12.01699 1.04555 13.33789 0.325078 -0.108126 0.092292
10.90690 5.76705 13.47295 0.269278 -0.711312 0.184252
10.64603 10.26693 13.33842 0.167991 0.293087 0.189699
9.47125 15.50311 12.88529 -0.019488 0.354438 0.232951
6.60422 9.21611 22.52894 0.000573 -0.000192 -0.003487
2.90290 9.47786 16.30248 0.366396 -0.222938 -0.506528
4.38286 9.50238 15.92023 0.252672 -0.205894 -0.351020
5.31451 9.05641 17.01908 -0.729070 -0.756943 0.615660
5.68644 9.81596 22.55315 -0.007933 0.004766 -0.002561
6.38242 8.19567 22.86330 -0.001734 -0.012167 0.001755
6.99851 9.18840 21.50570 0.002373 -0.000559 -0.010265
2.47511 8.47319 16.28537 0.007373 -0.289039 0.222892
2.31112 10.04800 15.58651 -0.006161 0.274059 0.225579
2.74698 9.94302 17.26040 0.150020 0.152310 0.891725
4.60604 10.55514 15.71130 0.216649 0.396963 -0.033444
2.12982 9.06825 14.28249 -0.476177 0.554563 -0.413607
7.35005 9.66424 23.19603 0.012034 0.005854 0.008341
5.46202 9.92045 17.65810 0.433769 0.207888 0.494891
4.89050 8.23544 17.65850 0.207291 0.407538 -0.495898
6.24031 8.69863 16.57510 0.430176 0.090017 0.095523
-----------------------------------------------------------------------------------
total drift: -0.114128 0.064049 0.100081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.1161012844 eV
energy without entropy= -782.1687698880 energy(sigma->0) = -782.13365749
d Force = 0.5179145E+00[ 0.338E+00, 0.698E+00] d Energy = 0.5215197E+00-0.361E-02
d Force = 0.4031318E+03[ 0.405E+03, 0.401E+03] d Ewald = 0.4031462E+03-0.145E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.521520 1 .order -0.517915 -0.698212 -0.337617
(g-gl).g = 0.165E+01 g.g = 0.166E+01 gl.gl = 0.257E+01
g(Force) = 0.166E+01 g(Stress)= 0.000E+00 ortho = 0.929E-02
gamma = 0.64328
trial = 0.41866
opt step = 0.77162 (harmonic = 0.81064) maximal distance =0.13296952
next E = -782.260579 (d E = -0.66600)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.2282505E+00 (-0.1706488E+02)
number of electron 578.0000018 magnetization
augmentation part 8.5424795 magnetization
free energy = -0.781887841298E+03 energy without entropy= -0.781959084369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.4242489E+00 (-0.4728314E+00)
number of electron 578.0000022 magnetization
augmentation part 8.5691286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
0.7046
free energy = -0.782312090156E+03 energy without entropy= -0.782356906035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.2206310E-01 (-0.2029886E-01)
number of electron 578.0000021 magnetization
augmentation part 8.5566418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7658
0.7658 0.7658
free energy = -0.782290027060E+03 energy without entropy= -0.782375752967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.1360139E-01 (-0.1254821E-01)
number of electron 578.0000022 magnetization
augmentation part 8.5506234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
1.6444 1.0204 0.3509
free energy = -0.782276425666E+03 energy without entropy= -0.782324285911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.1252871E-01 (-0.8437704E-02)
number of electron 578.0000022 magnetization
augmentation part 8.5387370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
1.6731 0.9235 0.8584 0.3362
free energy = -0.782263896957E+03 energy without entropy= -0.782331461192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.9697811E-04 (-0.1876552E-02)
number of electron 578.0000021 magnetization
augmentation part 8.5303898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.9631 0.9977 0.9977 0.7966 0.3358
free energy = -0.782263993935E+03 energy without entropy= -0.782328780967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.7782436E-04 (-0.8061225E-03)
number of electron 578.0000021 magnetization
augmentation part 8.5377042 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
2.1220 0.3367 0.9252 0.9252 0.8415 0.8415
free energy = -0.782263916111E+03 energy without entropy= -0.782327889807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.7088740E-04 (-0.1432219E-03)
number of electron 578.0000021 magnetization
augmentation part 8.5361281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0161
2.1804 1.1009 1.1009 0.8955 0.8955 0.3365 0.6027
free energy = -0.782263986998E+03 energy without entropy= -0.782328427051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.1458120E-05 (-0.2792220E-04)
number of electron 578.0000021 magnetization
augmentation part 8.5373541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
2.4220 1.3175 1.3175 0.9291 0.9291 0.3365 0.8056 0.5779
free energy = -0.782263988456E+03 energy without entropy= -0.782328464351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 10) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.4334823E-04 (-0.1420740E-04)
number of electron 578.0000021 magnetization
augmentation part 8.5367011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
2.4945 1.5249 0.8440 0.8440 0.3365 1.0462 0.9285 0.9285 0.5658
free energy = -0.782264031804E+03 energy without entropy= -0.782328523680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 11) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.1956685E-04 (-0.2316515E-05)
number of electron 578.0000021 magnetization
augmentation part 8.5367263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
2.6026 1.7219 0.8714 0.8714 1.0036 1.0036 1.0534 0.3365 0.7656 0.5613
free energy = -0.782264051371E+03 energy without entropy= -0.782328556650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 12) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.1168568E-04 (-0.3024313E-05)
number of electron 578.0000021 magnetization
augmentation part 8.5369588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
2.6446 1.7778 0.9156 0.9156 0.9960 0.9960 0.9926 0.3365 0.7100 0.5561
0.5561
free energy = -0.782264063057E+03 energy without entropy= -0.782328541254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 13) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1024135E-04 (-0.1624866E-05)
number of electron 578.0000021 magnetization
augmentation part 8.5371487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.6350 1.8685 1.1743 1.1743 0.9309 0.9309 0.8395 0.6792 0.6792 0.3365
0.5574 0.4621
free energy = -0.782264073298E+03 energy without entropy= -0.782328543302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 14) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1056985E-04 (-0.7518670E-06)
number of electron 578.0000021 magnetization
augmentation part 8.5370988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.6519 1.9821 1.2071 1.2071 0.8985 0.8985 0.9430 0.9430 0.8330 0.3365
0.7180 0.5807 0.4202
free energy = -0.782264083868E+03 energy without entropy= -0.782328546755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 15) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1515858E-04 (-0.5806525E-06)
number of electron 578.0000021 magnetization
augmentation part 8.5371988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
2.6330 2.1731 1.4013 1.4013 0.9493 0.9493 0.8734 0.8734 0.7976 0.7976
0.3365 0.7462 0.5686 0.4405
free energy = -0.782264099027E+03 energy without entropy= -0.782328554544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 16) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.1296357E-04 (-0.4372830E-06)
number of electron 578.0000021 magnetization
augmentation part 8.5371858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
2.6155 2.2810 1.4531 1.4531 0.9801 0.9801 0.8318 0.8318 0.9567 0.9567
0.7608 0.3365 0.5682 0.5065 0.5065
free energy = -0.782264111990E+03 energy without entropy= -0.782328565176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6359183E-05 (-0.1607365E-06)
number of electron 578.0000021 magnetization
augmentation part 8.5371858 magnetization
free energy = -0.782264118349E+03 energy without entropy= -0.782328577409E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7115 2 -92.6327 3 -91.0986 4 -91.0271 5 -91.3100
6 -93.1376 7 -91.1970 8 -92.7029 9 -91.1200 10 -91.0488
11 -91.3682 12 -92.7051 13 -91.1745 14 -92.9714 15 -90.9759
16 -91.0270 17 -91.3479 18 -92.3425 19 -91.2151 20 -92.8278
21 -91.0663 22 -90.9244 23 -91.0581 24 -91.1826 25 -91.1223
26 -91.5527 27 -90.9875 28 -92.8243 29 -91.2171 30 -93.0918
31 -91.1289 32 -91.1180 33 -91.6339 34 -90.9210 35 -91.3046
36 -92.5571 37 -91.1698 38 -92.6846 39 -91.1980 40 -91.0131
41 -91.2653 42 -90.9283 43 -91.1685 44 -92.6704 45 -91.2519
46 -92.5139 47 -91.1902 48 -91.0717 49 -91.2363 50 -91.0324
51 -91.2477 52 -93.1253 53 -91.1988 54 -92.7492 55 -91.1438
56 -91.3332 57 -91.2317 58 -91.2738 59 -91.2287 60 -91.3279
61 -91.1871 62 -91.2881 63 -91.2121 64 -91.3234 65 -79.5216
66 -77.9726 67 -79.4357 68 -78.8889 69 -79.7056 70 -77.4525
71 -79.6054 72 -79.2395 73 -79.1619 74 -79.3332 75 -77.9001
76 -78.9555 77 -79.7468 78 -79.3564 79 -77.7132 80 -79.2914
81 -77.6604 82 -78.4716 83 -78.5495 84 -78.8790 85 -79.0320
86 -78.7179 87 -78.7902 88 -78.8628 89 -77.5171 90 -79.6612
91 -78.6954 92 -78.8593 93 -78.3442 94 -80.3545 95 -78.2295
96 -78.7899 97 -79.5946 98 -78.7975 99 -79.4561 100 -78.5864
101 -78.1066 102 -83.3839 103 -82.7185 104 -83.3159 105 -83.0098
106 -83.3357 107 -83.0255 108 -82.8387 109 -82.8280 110 -82.7129
111 -82.6838 112 -82.8094 113 -82.5308 114 -82.9950 115 -82.7599
116 -83.0169 117 -83.4754 118 -83.6811 119 -82.8062 120 -83.2288
121 -82.9510 122 -83.2050 123 -82.7840 124 -82.7277 125 -83.2011
126 -55.4952 127 -56.2287 128 -57.7857 129 -56.0798 130 -39.0373
131 -39.0225 132 -39.0531 133 -39.6064 134 -39.7533 135 -39.9832
136 -40.1790 137 -38.1263 138 -39.0209 139 -40.1490 140 -39.2418
141 -39.3108
E-fermi : -2.0663 XC(G=0): -3.2162 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.8259 2.00000
3 -23.7883 2.00000
4 -23.7587 2.00000
5 -23.6975 2.00000
6 -23.6308 2.00000
7 -23.5661 2.00000
8 -23.5349 2.00000
9 -23.4363 2.00000
10 -23.3515 2.00000
11 -23.2591 2.00000
12 -23.2036 2.00000
13 -23.0940 2.00000
14 -23.0491 2.00000
15 -22.9638 2.00000
16 -22.8058 2.00000
17 -22.5555 2.00000
18 -22.4919 2.00000
19 -22.4156 2.00000
20 -22.3059 2.00000
21 -22.2739 2.00000
22 -22.2124 2.00000
23 -22.1683 2.00000
24 -22.1309 2.00000
25 -22.0049 2.00000
26 -21.9079 2.00000
27 -21.7420 2.00000
28 -21.6732 2.00000
29 -21.6468 2.00000
30 -21.6001 2.00000
31 -21.5073 2.00000
32 -21.3866 2.00000
33 -21.2504 2.00000
34 -21.0155 2.00000
35 -20.9756 2.00000
36 -20.8580 2.00000
37 -20.8117 2.00000
38 -16.9974 2.00000
39 -14.9417 2.00000
40 -14.4242 2.00000
41 -13.2629 2.00000
42 -13.0635 2.00000
43 -13.0270 2.00000
44 -12.7061 2.00000
45 -12.6783 2.00000
46 -12.5837 2.00000
47 -12.5457 2.00000
48 -12.4861 2.00000
49 -12.4553 2.00000
50 -12.4026 2.00000
51 -12.3812 2.00000
52 -12.2190 2.00000
53 -12.2137 2.00000
54 -12.1594 2.00000
55 -11.9800 2.00000
56 -11.9114 2.00000
57 -11.8475 2.00000
58 -11.8087 2.00000
59 -11.7168 2.00000
60 -11.6865 2.00000
61 -11.6013 2.00000
62 -11.5411 2.00000
63 -11.4995 2.00000
64 -11.4549 2.00000
65 -11.3290 2.00000
66 -11.2913 2.00000
67 -11.2314 2.00000
68 -11.1591 2.00000
69 -11.1062 2.00000
70 -11.0461 2.00000
71 -11.0339 2.00000
72 -10.9978 2.00000
73 -10.9711 2.00000
74 -10.8725 2.00000
75 -10.7461 2.00000
76 -10.6716 2.00000
77 -10.5820 2.00000
78 -10.5476 2.00000
79 -10.4507 2.00000
80 -10.3620 2.00000
81 -10.3430 2.00000
82 -10.2650 2.00000
83 -10.2245 2.00000
84 -10.1840 2.00000
85 -10.1183 2.00000
86 -10.0529 2.00000
87 -10.0210 2.00000
88 -9.9853 2.00000
89 -9.9566 2.00000
90 -9.8940 2.00000
91 -9.8815 2.00000
92 -9.8559 2.00000
93 -9.8047 2.00000
94 -9.7416 2.00000
95 -9.7227 2.00000
96 -9.6919 2.00000
97 -9.6583 2.00000
98 -9.6111 2.00000
99 -9.5718 2.00000
100 -9.5561 2.00000
101 -9.4896 2.00000
102 -9.4618 2.00000
103 -9.4156 2.00000
104 -9.3537 2.00000
105 -9.3372 2.00000
106 -9.3134 2.00000
107 -9.2477 2.00000
108 -9.2198 2.00000
109 -9.1686 2.00000
110 -9.1259 2.00000
111 -9.1123 2.00000
112 -9.0778 2.00000
113 -9.0410 2.00000
114 -8.9970 2.00000
115 -8.9432 2.00000
116 -8.9100 2.00000
117 -8.8480 2.00000
118 -8.8218 2.00000
119 -8.7731 2.00000
120 -8.7571 2.00000
121 -8.6849 2.00000
122 -8.6461 2.00000
123 -8.6273 2.00000
124 -8.6173 2.00000
125 -8.5593 2.00000
126 -8.5302 2.00000
127 -8.5081 2.00000
128 -8.4861 2.00000
129 -8.4363 2.00000
130 -8.3934 2.00000
131 -8.3683 2.00000
132 -8.3157 2.00000
133 -8.2842 2.00000
134 -8.2465 2.00000
135 -8.1852 2.00000
136 -8.1716 2.00000
137 -8.1434 2.00000
138 -8.1055 2.00000
139 -8.0330 2.00000
140 -8.0250 2.00000
141 -8.0020 2.00000
142 -7.9852 2.00000
143 -7.9511 2.00000
144 -7.9173 2.00000
145 -7.9083 2.00000
146 -7.8334 2.00000
147 -7.8049 2.00000
148 -7.7242 2.00000
149 -7.7058 2.00000
150 -7.6459 2.00000
151 -7.6165 2.00000
152 -7.5687 2.00000
153 -7.5453 2.00000
154 -7.5100 2.00000
155 -7.4569 2.00000
156 -7.4220 2.00000
157 -7.4045 2.00000
158 -7.3784 2.00000
159 -7.3252 2.00000
160 -7.3133 2.00000
161 -7.2690 2.00000
162 -7.2394 2.00000
163 -7.1890 2.00000
164 -7.1694 2.00000
165 -7.1416 2.00000
166 -7.1073 2.00000
167 -7.0881 2.00000
168 -7.0648 2.00000
169 -7.0223 2.00000
170 -7.0140 2.00000
171 -6.9856 2.00000
172 -6.9792 2.00000
173 -6.9028 2.00000
174 -6.8399 2.00000
175 -6.8325 2.00000
176 -6.8237 2.00000
177 -6.8168 2.00000
178 -6.7706 2.00000
179 -6.7383 2.00000
180 -6.7057 2.00000
181 -6.6389 2.00000
182 -6.6235 2.00000
183 -6.5899 2.00000
184 -6.5659 2.00000
185 -6.5160 2.00000
186 -6.4782 2.00000
187 -6.4520 2.00000
188 -6.4082 2.00000
189 -6.3768 2.00000
190 -6.3449 2.00000
191 -6.3101 2.00000
192 -6.3078 2.00000
193 -6.2888 2.00000
194 -6.2282 2.00000
195 -6.1992 2.00000
196 -6.1575 2.00000
197 -6.1316 2.00000
198 -6.0904 2.00000
199 -6.0725 2.00000
200 -6.0660 2.00000
201 -6.0419 2.00000
202 -6.0310 2.00000
203 -5.9440 2.00000
204 -5.9221 2.00000
205 -5.9049 2.00000
206 -5.8876 2.00000
207 -5.8547 2.00000
208 -5.8371 2.00000
209 -5.8281 2.00000
210 -5.7724 2.00000
211 -5.7469 2.00000
212 -5.7219 2.00000
213 -5.6642 2.00000
214 -5.6277 2.00000
215 -5.5801 2.00000
216 -5.5519 2.00000
217 -5.5003 2.00000
218 -5.4767 2.00000
219 -5.4484 2.00000
220 -5.3899 2.00000
221 -5.3546 2.00000
222 -5.2990 2.00000
223 -5.2222 2.00000
224 -5.1715 2.00000
225 -5.1047 2.00000
226 -5.0759 2.00000
227 -4.9606 2.00000
228 -4.8567 2.00000
229 -4.7646 2.00000
230 -4.7433 2.00000
231 -4.7126 2.00000
232 -4.6948 2.00000
233 -4.5757 2.00000
234 -4.5343 2.00000
235 -4.5015 2.00000
236 -4.4640 2.00000
237 -4.4415 2.00000
238 -4.3975 2.00000
239 -4.3880 2.00000
240 -4.3766 2.00000
241 -4.3684 2.00000
242 -4.3198 2.00000
243 -4.2894 2.00000
244 -4.2449 2.00000
245 -4.1863 2.00000
246 -4.1676 2.00000
247 -4.1337 2.00000
248 -4.1056 2.00000
249 -4.0776 2.00000
250 -3.9854 2.00000
251 -3.9575 2.00000
252 -3.9177 2.00000
253 -3.8130 2.00000
254 -3.7463 2.00000
255 -3.7285 2.00000
256 -3.7052 2.00000
257 -3.6787 2.00000
258 -3.6031 2.00000
259 -3.5660 2.00000
260 -3.4500 2.00000
261 -3.3722 2.00000
262 -3.3107 2.00000
263 -3.2307 2.00000
264 -3.2016 2.00000
265 -3.0666 2.00000
266 -3.0006 2.00000
267 -2.9833 2.00000
268 -2.8650 2.00000
269 -2.8496 2.00000
270 -2.7854 2.00000
271 -2.7409 2.00002
272 -2.6989 2.00007
273 -2.6767 2.00014
274 -2.6465 2.00032
275 -2.6250 2.00057
276 -2.6105 2.00082
277 -2.5540 2.00303
278 -2.5131 2.00699
279 -2.4544 2.01928
280 -2.4403 2.02378
281 -2.4247 2.02947
282 -2.3975 2.04099
283 -2.3668 2.05507
284 -2.3532 2.06087
285 -2.3362 2.06690
286 -2.2852 2.06474
287 -2.1213 1.44654
288 -2.1039 1.31213
289 -2.0576 0.92682
290 -2.0327 0.72012
291 -1.9910 0.41012
292 -1.9207 0.06143
293 -1.9034 0.01260
294 -1.8662 -0.05034
295 -1.7244 -0.03629
296 -1.5797 -0.00311
297 -1.5691 -0.00247
298 -1.5132 -0.00065
299 -1.4389 -0.00009
300 -1.3145 -0.00000
301 -1.2993 -0.00000
302 -1.2856 -0.00000
303 -1.2154 -0.00000
304 -1.1000 -0.00000
305 -1.0853 -0.00000
306 -1.0528 -0.00000
307 -0.9691 -0.00000
308 -0.9451 -0.00000
309 -0.9234 -0.00000
310 -0.8134 -0.00000
311 -0.7706 -0.00000
312 -0.6922 -0.00000
313 -0.6381 -0.00000
314 -0.5730 -0.00000
315 -0.5574 -0.00000
316 -0.4283 -0.00000
317 -0.3978 -0.00000
318 -0.3832 -0.00000
319 -0.3081 -0.00000
320 -0.2576 -0.00000
321 -0.2181 -0.00000
322 -0.1876 -0.00000
323 -0.1461 -0.00000
324 -0.1116 -0.00000
325 -0.0149 -0.00000
326 0.0624 -0.00000
327 0.0956 -0.00000
328 0.1390 -0.00000
329 0.1706 -0.00000
330 0.1888 -0.00000
331 0.2061 -0.00000
332 0.3181 -0.00000
333 0.3649 -0.00000
334 0.4146 -0.00000
335 0.4347 -0.00000
336 0.4758 -0.00000
337 0.5009 -0.00000
338 0.5621 -0.00000
339 0.5691 -0.00000
340 0.5883 -0.00000
341 0.6818 -0.00000
342 0.6953 -0.00000
343 0.7102 -0.00000
344 0.7355 -0.00000
345 0.7707 -0.00000
346 0.8245 -0.00000
347 0.8453 -0.00000
348 0.8826 -0.00000
349 0.9176 -0.00000
350 0.9636 -0.00000
351 1.0071 -0.00000
352 1.0145 -0.00000
353 1.0603 -0.00000
354 1.0743 -0.00000
355 1.1017 -0.00000
356 1.1762 -0.00000
357 1.1882 -0.00000
358 1.2245 -0.00000
359 1.3219 -0.00000
360 1.3298 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3190 2.00000
2 -23.8245 2.00000
3 -23.7896 2.00000
4 -23.7559 2.00000
5 -23.7042 2.00000
6 -23.6310 2.00000
7 -23.5687 2.00000
8 -23.5318 2.00000
9 -23.4372 2.00000
10 -23.3494 2.00000
11 -23.2571 2.00000
12 -23.1905 2.00000
13 -23.0931 2.00000
14 -23.0668 2.00000
15 -22.9594 2.00000
16 -22.8047 2.00000
17 -22.5577 2.00000
18 -22.4972 2.00000
19 -22.4110 2.00000
20 -22.3070 2.00000
21 -22.2659 2.00000
22 -22.2097 2.00000
23 -22.1754 2.00000
24 -22.1309 2.00000
25 -22.0043 2.00000
26 -21.9108 2.00000
27 -21.7420 2.00000
28 -21.6733 2.00000
29 -21.6474 2.00000
30 -21.5991 2.00000
31 -21.5056 2.00000
32 -21.3866 2.00000
33 -21.2504 2.00000
34 -21.0156 2.00000
35 -20.9756 2.00000
36 -20.8579 2.00000
37 -20.8117 2.00000
38 -16.9973 2.00000
39 -14.9417 2.00000
40 -14.4242 2.00000
41 -13.1880 2.00000
42 -13.0509 2.00000
43 -12.9572 2.00000
44 -12.8882 2.00000
45 -12.8442 2.00000
46 -12.6760 2.00000
47 -12.6142 2.00000
48 -12.5086 2.00000
49 -12.4049 2.00000
50 -12.2805 2.00000
51 -12.2549 2.00000
52 -12.1721 2.00000
53 -12.1072 2.00000
54 -12.0651 2.00000
55 -11.9835 2.00000
56 -11.9081 2.00000
57 -11.8471 2.00000
58 -11.7661 2.00000
59 -11.7186 2.00000
60 -11.6916 2.00000
61 -11.6344 2.00000
62 -11.5783 2.00000
63 -11.4841 2.00000
64 -11.4613 2.00000
65 -11.3574 2.00000
66 -11.3000 2.00000
67 -11.2719 2.00000
68 -11.2340 2.00000
69 -11.1816 2.00000
70 -11.1370 2.00000
71 -11.0962 2.00000
72 -10.9742 2.00000
73 -10.8376 2.00000
74 -10.7507 2.00000
75 -10.6940 2.00000
76 -10.6544 2.00000
77 -10.5958 2.00000
78 -10.5310 2.00000
79 -10.4628 2.00000
80 -10.3734 2.00000
81 -10.2965 2.00000
82 -10.2586 2.00000
83 -10.2323 2.00000
84 -10.1732 2.00000
85 -10.1091 2.00000
86 -10.0894 2.00000
87 -10.0426 2.00000
88 -10.0222 2.00000
89 -9.9797 2.00000
90 -9.9295 2.00000
91 -9.8995 2.00000
92 -9.8644 2.00000
93 -9.8209 2.00000
94 -9.8022 2.00000
95 -9.7688 2.00000
96 -9.7171 2.00000
97 -9.6759 2.00000
98 -9.6384 2.00000
99 -9.5928 2.00000
100 -9.5407 2.00000
101 -9.5175 2.00000
102 -9.4908 2.00000
103 -9.4096 2.00000
104 -9.3777 2.00000
105 -9.3053 2.00000
106 -9.2747 2.00000
107 -9.2503 2.00000
108 -9.2263 2.00000
109 -9.1909 2.00000
110 -9.1494 2.00000
111 -9.1021 2.00000
112 -9.0838 2.00000
113 -9.0572 2.00000
114 -9.0127 2.00000
115 -8.9497 2.00000
116 -8.9067 2.00000
117 -8.8754 2.00000
118 -8.8039 2.00000
119 -8.7802 2.00000
120 -8.7440 2.00000
121 -8.6949 2.00000
122 -8.6585 2.00000
123 -8.6311 2.00000
124 -8.6168 2.00000
125 -8.5766 2.00000
126 -8.5300 2.00000
127 -8.4593 2.00000
128 -8.4346 2.00000
129 -8.4273 2.00000
130 -8.3702 2.00000
131 -8.3122 2.00000
132 -8.2592 2.00000
133 -8.2268 2.00000
134 -8.1807 2.00000
135 -8.1558 2.00000
136 -8.1176 2.00000
137 -8.0950 2.00000
138 -8.0650 2.00000
139 -8.0437 2.00000
140 -8.0226 2.00000
141 -7.9633 2.00000
142 -7.8988 2.00000
143 -7.8827 2.00000
144 -7.8642 2.00000
145 -7.8260 2.00000
146 -7.8129 2.00000
147 -7.7815 2.00000
148 -7.7169 2.00000
149 -7.6523 2.00000
150 -7.6354 2.00000
151 -7.5927 2.00000
152 -7.5707 2.00000
153 -7.5101 2.00000
154 -7.5017 2.00000
155 -7.4837 2.00000
156 -7.4647 2.00000
157 -7.4288 2.00000
158 -7.3770 2.00000
159 -7.3544 2.00000
160 -7.3109 2.00000
161 -7.2691 2.00000
162 -7.2610 2.00000
163 -7.2176 2.00000
164 -7.2069 2.00000
165 -7.1687 2.00000
166 -7.1555 2.00000
167 -7.1242 2.00000
168 -7.0835 2.00000
169 -7.0595 2.00000
170 -7.0206 2.00000
171 -6.9786 2.00000
172 -6.9518 2.00000
173 -6.9178 2.00000
174 -6.8651 2.00000
175 -6.8398 2.00000
176 -6.8246 2.00000
177 -6.8236 2.00000
178 -6.8167 2.00000
179 -6.7661 2.00000
180 -6.7176 2.00000
181 -6.6913 2.00000
182 -6.6540 2.00000
183 -6.6342 2.00000
184 -6.5829 2.00000
185 -6.5466 2.00000
186 -6.5245 2.00000
187 -6.4948 2.00000
188 -6.4492 2.00000
189 -6.4008 2.00000
190 -6.3692 2.00000
191 -6.3480 2.00000
192 -6.3276 2.00000
193 -6.2993 2.00000
194 -6.2557 2.00000
195 -6.2495 2.00000
196 -6.1874 2.00000
197 -6.1601 2.00000
198 -6.1264 2.00000
199 -6.1084 2.00000
200 -6.0772 2.00000
201 -6.0487 2.00000
202 -6.0055 2.00000
203 -5.9949 2.00000
204 -5.9478 2.00000
205 -5.9295 2.00000
206 -5.8871 2.00000
207 -5.8531 2.00000
208 -5.7939 2.00000
209 -5.7696 2.00000
210 -5.7468 2.00000
211 -5.6907 2.00000
212 -5.6404 2.00000
213 -5.6035 2.00000
214 -5.5705 2.00000
215 -5.5441 2.00000
216 -5.5246 2.00000
217 -5.4659 2.00000
218 -5.4270 2.00000
219 -5.4114 2.00000
220 -5.3264 2.00000
221 -5.2716 2.00000
222 -5.2398 2.00000
223 -5.1556 2.00000
224 -5.1090 2.00000
225 -5.0671 2.00000
226 -5.0594 2.00000
227 -5.0147 2.00000
228 -4.9827 2.00000
229 -4.9285 2.00000
230 -4.8732 2.00000
231 -4.8304 2.00000
232 -4.7725 2.00000
233 -4.7027 2.00000
234 -4.6745 2.00000
235 -4.6428 2.00000
236 -4.6110 2.00000
237 -4.5624 2.00000
238 -4.5044 2.00000
239 -4.4604 2.00000
240 -4.4220 2.00000
241 -4.3481 2.00000
242 -4.2829 2.00000
243 -4.2388 2.00000
244 -4.2007 2.00000
245 -4.1100 2.00000
246 -4.0754 2.00000
247 -3.9783 2.00000
248 -3.9610 2.00000
249 -3.9236 2.00000
250 -3.8896 2.00000
251 -3.8303 2.00000
252 -3.8203 2.00000
253 -3.7673 2.00000
254 -3.7433 2.00000
255 -3.6686 2.00000
256 -3.6534 2.00000
257 -3.5732 2.00000
258 -3.5061 2.00000
259 -3.4604 2.00000
260 -3.3937 2.00000
261 -3.3601 2.00000
262 -3.3477 2.00000
263 -3.2774 2.00000
264 -3.1987 2.00000
265 -3.1821 2.00000
266 -3.0603 2.00000
267 -2.9455 2.00000
268 -2.8957 2.00000
269 -2.8824 2.00000
270 -2.8486 2.00000
271 -2.8047 2.00000
272 -2.7575 2.00001
273 -2.6947 2.00008
274 -2.6284 2.00052
275 -2.6061 2.00091
276 -2.5832 2.00158
277 -2.5263 2.00539
278 -2.5137 2.00690
279 -2.4788 2.01299
280 -2.4460 2.02189
281 -2.3886 2.04508
282 -2.3669 2.05503
283 -2.3216 2.07014
284 -2.2587 2.04148
285 -2.2501 2.02909
286 -2.2247 1.97592
287 -2.1865 1.84081
288 -2.1378 1.56476
289 -2.1110 1.36834
290 -2.0321 0.71557
291 -1.9706 0.28372
292 -1.9104 0.03081
293 -1.8840 -0.02667
294 -1.8318 -0.07001
295 -1.7801 -0.06116
296 -1.6421 -0.01062
297 -1.5943 -0.00423
298 -1.5814 -0.00322
299 -1.5092 -0.00059
300 -1.4289 -0.00006
301 -1.3879 -0.00002
302 -1.2902 -0.00000
303 -1.2340 -0.00000
304 -1.2143 -0.00000
305 -1.1480 -0.00000
306 -1.0711 -0.00000
307 -1.0556 -0.00000
308 -0.8827 -0.00000
309 -0.8353 -0.00000
310 -0.7553 -0.00000
311 -0.7133 -0.00000
312 -0.6264 -0.00000
313 -0.5715 -0.00000
314 -0.5401 -0.00000
315 -0.5257 -0.00000
316 -0.4258 -0.00000
317 -0.3689 -0.00000
318 -0.3132 -0.00000
319 -0.2546 -0.00000
320 -0.2279 -0.00000
321 -0.1964 -0.00000
322 -0.1066 -0.00000
323 -0.0809 -0.00000
324 -0.0158 -0.00000
325 0.0402 -0.00000
326 0.0591 -0.00000
327 0.1073 -0.00000
328 0.1149 -0.00000
329 0.1584 -0.00000
330 0.1942 -0.00000
331 0.2370 -0.00000
332 0.2713 -0.00000
333 0.2926 -0.00000
334 0.3631 -0.00000
335 0.4065 -0.00000
336 0.4644 -0.00000
337 0.4838 -0.00000
338 0.5209 -0.00000
339 0.5857 -0.00000
340 0.6124 -0.00000
341 0.6677 -0.00000
342 0.6786 -0.00000
343 0.7351 -0.00000
344 0.7501 -0.00000
345 0.7846 -0.00000
346 0.8131 -0.00000
347 0.8765 -0.00000
348 0.9502 -0.00000
349 0.9894 -0.00000
350 1.0048 -0.00000
351 1.0408 -0.00000
352 1.0685 -0.00000
353 1.0868 -0.00000
354 1.1220 -0.00000
355 1.1505 -0.00000
356 1.1620 -0.00000
357 1.2059 -0.00000
358 1.2344 -0.00000
359 1.2597 -0.00000
360 1.2953 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.8209 2.00000
3 -23.7985 2.00000
4 -23.7545 2.00000
5 -23.6941 2.00000
6 -23.6351 2.00000
7 -23.5646 2.00000
8 -23.5315 2.00000
9 -23.4404 2.00000
10 -23.3456 2.00000
11 -23.2665 2.00000
12 -23.2075 2.00000
13 -23.0787 2.00000
14 -23.0532 2.00000
15 -22.9683 2.00000
16 -22.8060 2.00000
17 -22.5538 2.00000
18 -22.4938 2.00000
19 -22.4156 2.00000
20 -22.3059 2.00000
21 -22.2734 2.00000
22 -22.2117 2.00000
23 -22.1685 2.00000
24 -22.1312 2.00000
25 -22.0051 2.00000
26 -21.9078 2.00000
27 -21.7420 2.00000
28 -21.6732 2.00000
29 -21.6468 2.00000
30 -21.6001 2.00000
31 -21.5073 2.00000
32 -21.3866 2.00000
33 -21.2504 2.00000
34 -21.0155 2.00000
35 -20.9756 2.00000
36 -20.8580 2.00000
37 -20.8117 2.00000
38 -16.9974 2.00000
39 -14.9417 2.00000
40 -14.4242 2.00000
41 -13.2505 2.00000
42 -13.1291 2.00000
43 -12.9507 2.00000
44 -12.7561 2.00000
45 -12.6442 2.00000
46 -12.5984 2.00000
47 -12.5538 2.00000
48 -12.4759 2.00000
49 -12.4289 2.00000
50 -12.4134 2.00000
51 -12.3556 2.00000
52 -12.3012 2.00000
53 -12.2141 2.00000
54 -12.1498 2.00000
55 -11.9353 2.00000
56 -11.8766 2.00000
57 -11.8275 2.00000
58 -11.7972 2.00000
59 -11.7245 2.00000
60 -11.6831 2.00000
61 -11.6492 2.00000
62 -11.5549 2.00000
63 -11.5266 2.00000
64 -11.4411 2.00000
65 -11.3542 2.00000
66 -11.3126 2.00000
67 -11.2185 2.00000
68 -11.1991 2.00000
69 -11.1296 2.00000
70 -11.0843 2.00000
71 -11.0261 2.00000
72 -10.9627 2.00000
73 -10.9074 2.00000
74 -10.7877 2.00000
75 -10.7157 2.00000
76 -10.6538 2.00000
77 -10.5721 2.00000
78 -10.5431 2.00000
79 -10.4610 2.00000
80 -10.3683 2.00000
81 -10.3635 2.00000
82 -10.3030 2.00000
83 -10.2454 2.00000
84 -10.1840 2.00000
85 -10.1246 2.00000
86 -10.0796 2.00000
87 -10.0219 2.00000
88 -10.0052 2.00000
89 -9.9756 2.00000
90 -9.9113 2.00000
91 -9.8917 2.00000
92 -9.8660 2.00000
93 -9.8006 2.00000
94 -9.7479 2.00000
95 -9.7283 2.00000
96 -9.7016 2.00000
97 -9.6550 2.00000
98 -9.6039 2.00000
99 -9.5693 2.00000
100 -9.5063 2.00000
101 -9.4836 2.00000
102 -9.4343 2.00000
103 -9.3800 2.00000
104 -9.3572 2.00000
105 -9.3398 2.00000
106 -9.3043 2.00000
107 -9.2557 2.00000
108 -9.2243 2.00000
109 -9.1760 2.00000
110 -9.1236 2.00000
111 -9.0927 2.00000
112 -9.0694 2.00000
113 -9.0484 2.00000
114 -9.0140 2.00000
115 -8.9228 2.00000
116 -8.9081 2.00000
117 -8.8567 2.00000
118 -8.8119 2.00000
119 -8.7595 2.00000
120 -8.7465 2.00000
121 -8.6720 2.00000
122 -8.6552 2.00000
123 -8.6385 2.00000
124 -8.6223 2.00000
125 -8.5778 2.00000
126 -8.5391 2.00000
127 -8.5082 2.00000
128 -8.4949 2.00000
129 -8.4300 2.00000
130 -8.3977 2.00000
131 -8.3743 2.00000
132 -8.3360 2.00000
133 -8.2799 2.00000
134 -8.2343 2.00000
135 -8.2004 2.00000
136 -8.1799 2.00000
137 -8.1494 2.00000
138 -8.1175 2.00000
139 -8.0585 2.00000
140 -8.0225 2.00000
141 -7.9994 2.00000
142 -7.9571 2.00000
143 -7.9215 2.00000
144 -7.9089 2.00000
145 -7.8870 2.00000
146 -7.8317 2.00000
147 -7.8061 2.00000
148 -7.7508 2.00000
149 -7.6943 2.00000
150 -7.6475 2.00000
151 -7.6116 2.00000
152 -7.5846 2.00000
153 -7.5474 2.00000
154 -7.5114 2.00000
155 -7.4573 2.00000
156 -7.4300 2.00000
157 -7.3985 2.00000
158 -7.3768 2.00000
159 -7.3168 2.00000
160 -7.2954 2.00000
161 -7.2555 2.00000
162 -7.2245 2.00000
163 -7.1945 2.00000
164 -7.1752 2.00000
165 -7.1530 2.00000
166 -7.1086 2.00000
167 -7.0901 2.00000
168 -7.0643 2.00000
169 -7.0321 2.00000
170 -7.0154 2.00000
171 -6.9896 2.00000
172 -6.9280 2.00000
173 -6.8720 2.00000
174 -6.8652 2.00000
175 -6.8398 2.00000
176 -6.8237 2.00000
177 -6.8168 2.00000
178 -6.7950 2.00000
179 -6.7402 2.00000
180 -6.7061 2.00000
181 -6.6608 2.00000
182 -6.6387 2.00000
183 -6.6054 2.00000
184 -6.5695 2.00000
185 -6.5244 2.00000
186 -6.4932 2.00000
187 -6.4416 2.00000
188 -6.4183 2.00000
189 -6.3683 2.00000
190 -6.3447 2.00000
191 -6.3247 2.00000
192 -6.2962 2.00000
193 -6.2729 2.00000
194 -6.2261 2.00000
195 -6.1860 2.00000
196 -6.1603 2.00000
197 -6.1450 2.00000
198 -6.1147 2.00000
199 -6.0852 2.00000
200 -6.0621 2.00000
201 -6.0419 2.00000
202 -6.0313 2.00000
203 -6.0001 2.00000
204 -5.9329 2.00000
205 -5.9143 2.00000
206 -5.8790 2.00000
207 -5.8695 2.00000
208 -5.8235 2.00000
209 -5.8032 2.00000
210 -5.7652 2.00000
211 -5.7468 2.00000
212 -5.7243 2.00000
213 -5.6477 2.00000
214 -5.6224 2.00000
215 -5.5937 2.00000
216 -5.5651 2.00000
217 -5.5247 2.00000
218 -5.4786 2.00000
219 -5.4503 2.00000
220 -5.4174 2.00000
221 -5.3431 2.00000
222 -5.2432 2.00000
223 -5.1679 2.00000
224 -5.0824 2.00000
225 -5.0657 2.00000
226 -4.9977 2.00000
227 -4.8548 2.00000
228 -4.8126 2.00000
229 -4.7516 2.00000
230 -4.7187 2.00000
231 -4.6807 2.00000
232 -4.6580 2.00000
233 -4.6243 2.00000
234 -4.5689 2.00000
235 -4.5260 2.00000
236 -4.5132 2.00000
237 -4.4963 2.00000
238 -4.4625 2.00000
239 -4.4087 2.00000
240 -4.3954 2.00000
241 -4.3575 2.00000
242 -4.3331 2.00000
243 -4.2985 2.00000
244 -4.2464 2.00000
245 -4.2400 2.00000
246 -4.2034 2.00000
247 -4.1637 2.00000
248 -4.1305 2.00000
249 -4.1061 2.00000
250 -4.0322 2.00000
251 -3.9992 2.00000
252 -3.9527 2.00000
253 -3.9330 2.00000
254 -3.7904 2.00000
255 -3.7077 2.00000
256 -3.6349 2.00000
257 -3.5619 2.00000
258 -3.5151 2.00000
259 -3.4747 2.00000
260 -3.4291 2.00000
261 -3.3805 2.00000
262 -3.3089 2.00000
263 -3.2664 2.00000
264 -3.2322 2.00000
265 -3.1451 2.00000
266 -2.9790 2.00000
267 -2.9231 2.00000
268 -2.8604 2.00000
269 -2.8179 2.00000
270 -2.7663 2.00001
271 -2.7340 2.00002
272 -2.7030 2.00006
273 -2.6809 2.00012
274 -2.6328 2.00046
275 -2.6055 2.00092
276 -2.5673 2.00226
277 -2.5359 2.00444
278 -2.5064 2.00794
279 -2.4900 2.01071
280 -2.4667 2.01589
281 -2.4355 2.02546
282 -2.4264 2.02880
283 -2.3752 2.05127
284 -2.3576 2.05907
285 -2.3319 2.06806
286 -2.3018 2.07018
287 -2.2872 2.06572
288 -2.2387 2.00864
289 -2.1476 1.62922
290 -1.9905 0.40703
291 -1.9342 0.10934
292 -1.8425 -0.06696
293 -1.7802 -0.06124
294 -1.7155 -0.03253
295 -1.6567 -0.01365
296 -1.6022 -0.00498
297 -1.5614 -0.00207
298 -1.5088 -0.00058
299 -1.4290 -0.00006
300 -1.3662 -0.00001
301 -1.2985 -0.00000
302 -1.2221 -0.00000
303 -1.1554 -0.00000
304 -1.1211 -0.00000
305 -1.0910 -0.00000
306 -1.0045 -0.00000
307 -0.9862 -0.00000
308 -0.9332 -0.00000
309 -0.8885 -0.00000
310 -0.8385 -0.00000
311 -0.7839 -0.00000
312 -0.7413 -0.00000
313 -0.7076 -0.00000
314 -0.5893 -0.00000
315 -0.5411 -0.00000
316 -0.4744 -0.00000
317 -0.4103 -0.00000
318 -0.3732 -0.00000
319 -0.3418 -0.00000
320 -0.2693 -0.00000
321 -0.2380 -0.00000
322 -0.2044 -0.00000
323 -0.1598 -0.00000
324 -0.0770 -0.00000
325 0.0302 -0.00000
326 0.0731 -0.00000
327 0.1089 -0.00000
328 0.1673 -0.00000
329 0.2087 -0.00000
330 0.2248 -0.00000
331 0.2442 -0.00000
332 0.2829 -0.00000
333 0.3301 -0.00000
334 0.3632 -0.00000
335 0.3867 -0.00000
336 0.4352 -0.00000
337 0.4777 -0.00000
338 0.5030 -0.00000
339 0.5455 -0.00000
340 0.5894 -0.00000
341 0.6259 -0.00000
342 0.6536 -0.00000
343 0.6838 -0.00000
344 0.7301 -0.00000
345 0.7561 -0.00000
346 0.8031 -0.00000
347 0.8747 -0.00000
348 0.9244 -0.00000
349 0.9714 -0.00000
350 0.9902 -0.00000
351 1.0223 -0.00000
352 1.0537 -0.00000
353 1.0862 -0.00000
354 1.1467 -0.00000
355 1.1731 -0.00000
356 1.1814 -0.00000
357 1.2164 -0.00000
358 1.2316 -0.00000
359 1.2535 -0.00000
360 1.3106 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3189 2.00000
2 -23.8206 2.00000
3 -23.7973 2.00000
4 -23.7506 2.00000
5 -23.7071 2.00000
6 -23.6324 2.00000
7 -23.5636 2.00000
8 -23.5290 2.00000
9 -23.4446 2.00000
10 -23.3462 2.00000
11 -23.2598 2.00000
12 -23.1928 2.00000
13 -23.0914 2.00000
14 -23.0595 2.00000
15 -22.9645 2.00000
16 -22.8050 2.00000
17 -22.5559 2.00000
18 -22.4985 2.00000
19 -22.4120 2.00000
20 -22.3066 2.00000
21 -22.2655 2.00000
22 -22.2092 2.00000
23 -22.1754 2.00000
24 -22.1312 2.00000
25 -22.0046 2.00000
26 -21.9106 2.00000
27 -21.7419 2.00000
28 -21.6733 2.00000
29 -21.6474 2.00000
30 -21.5991 2.00000
31 -21.5057 2.00000
32 -21.3866 2.00000
33 -21.2504 2.00000
34 -21.0156 2.00000
35 -20.9755 2.00000
36 -20.8579 2.00000
37 -20.8117 2.00000
38 -16.9973 2.00000
39 -14.9417 2.00000
40 -14.4242 2.00000
41 -13.1760 2.00000
42 -13.0760 2.00000
43 -12.9740 2.00000
44 -12.8777 2.00000
45 -12.7623 2.00000
46 -12.7291 2.00000
47 -12.6422 2.00000
48 -12.5214 2.00000
49 -12.3549 2.00000
50 -12.3018 2.00000
51 -12.2464 2.00000
52 -12.1799 2.00000
53 -12.1248 2.00000
54 -12.0198 2.00000
55 -11.9811 2.00000
56 -11.9179 2.00000
57 -11.8424 2.00000
58 -11.7573 2.00000
59 -11.7274 2.00000
60 -11.6723 2.00000
61 -11.6078 2.00000
62 -11.5853 2.00000
63 -11.5713 2.00000
64 -11.4841 2.00000
65 -11.4193 2.00000
66 -11.3535 2.00000
67 -11.2557 2.00000
68 -11.1780 2.00000
69 -11.1598 2.00000
70 -11.1098 2.00000
71 -10.9903 2.00000
72 -10.9113 2.00000
73 -10.8579 2.00000
74 -10.7995 2.00000
75 -10.7248 2.00000
76 -10.6554 2.00000
77 -10.6027 2.00000
78 -10.5270 2.00000
79 -10.4528 2.00000
80 -10.3629 2.00000
81 -10.3079 2.00000
82 -10.2911 2.00000
83 -10.2156 2.00000
84 -10.1881 2.00000
85 -10.1229 2.00000
86 -10.0980 2.00000
87 -10.0585 2.00000
88 -10.0131 2.00000
89 -9.9883 2.00000
90 -9.9591 2.00000
91 -9.9091 2.00000
92 -9.8507 2.00000
93 -9.8254 2.00000
94 -9.8052 2.00000
95 -9.7488 2.00000
96 -9.7083 2.00000
97 -9.6824 2.00000
98 -9.6080 2.00000
99 -9.5836 2.00000
100 -9.5595 2.00000
101 -9.4896 2.00000
102 -9.4684 2.00000
103 -9.4305 2.00000
104 -9.3871 2.00000
105 -9.3057 2.00000
106 -9.2966 2.00000
107 -9.2471 2.00000
108 -9.2140 2.00000
109 -9.1542 2.00000
110 -9.1449 2.00000
111 -9.1046 2.00000
112 -9.0875 2.00000
113 -9.0439 2.00000
114 -9.0218 2.00000
115 -8.9799 2.00000
116 -8.9010 2.00000
117 -8.8756 2.00000
118 -8.8173 2.00000
119 -8.7762 2.00000
120 -8.7289 2.00000
121 -8.6797 2.00000
122 -8.6607 2.00000
123 -8.6311 2.00000
124 -8.5961 2.00000
125 -8.5623 2.00000
126 -8.5215 2.00000
127 -8.4817 2.00000
128 -8.4515 2.00000
129 -8.4165 2.00000
130 -8.3833 2.00000
131 -8.3026 2.00000
132 -8.2809 2.00000
133 -8.2368 2.00000
134 -8.2052 2.00000
135 -8.1749 2.00000
136 -8.1222 2.00000
137 -8.0873 2.00000
138 -8.0676 2.00000
139 -8.0249 2.00000
140 -7.9841 2.00000
141 -7.9739 2.00000
142 -7.9246 2.00000
143 -7.8912 2.00000
144 -7.8727 2.00000
145 -7.8443 2.00000
146 -7.7764 2.00000
147 -7.7509 2.00000
148 -7.7077 2.00000
149 -7.6470 2.00000
150 -7.6131 2.00000
151 -7.5876 2.00000
152 -7.5736 2.00000
153 -7.5129 2.00000
154 -7.5012 2.00000
155 -7.4810 2.00000
156 -7.4594 2.00000
157 -7.4328 2.00000
158 -7.3844 2.00000
159 -7.3689 2.00000
160 -7.3392 2.00000
161 -7.2819 2.00000
162 -7.2598 2.00000
163 -7.2340 2.00000
164 -7.1867 2.00000
165 -7.1601 2.00000
166 -7.1489 2.00000
167 -7.1098 2.00000
168 -7.0756 2.00000
169 -7.0563 2.00000
170 -7.0081 2.00000
171 -6.9856 2.00000
172 -6.9354 2.00000
173 -6.9156 2.00000
174 -6.8585 2.00000
175 -6.8399 2.00000
176 -6.8345 2.00000
177 -6.8237 2.00000
178 -6.8167 2.00000
179 -6.7805 2.00000
180 -6.7456 2.00000
181 -6.7366 2.00000
182 -6.6640 2.00000
183 -6.6256 2.00000
184 -6.5991 2.00000
185 -6.5528 2.00000
186 -6.5307 2.00000
187 -6.4918 2.00000
188 -6.4455 2.00000
189 -6.4007 2.00000
190 -6.3675 2.00000
191 -6.3447 2.00000
192 -6.3102 2.00000
193 -6.2845 2.00000
194 -6.2573 2.00000
195 -6.2250 2.00000
196 -6.1974 2.00000
197 -6.1686 2.00000
198 -6.1283 2.00000
199 -6.1094 2.00000
200 -6.0814 2.00000
201 -6.0577 2.00000
202 -6.0121 2.00000
203 -5.9787 2.00000
204 -5.9562 2.00000
205 -5.9265 2.00000
206 -5.8838 2.00000
207 -5.8633 2.00000
208 -5.7929 2.00000
209 -5.7767 2.00000
210 -5.7636 2.00000
211 -5.7365 2.00000
212 -5.6505 2.00000
213 -5.5902 2.00000
214 -5.5742 2.00000
215 -5.5587 2.00000
216 -5.5409 2.00000
217 -5.4614 2.00000
218 -5.4333 2.00000
219 -5.3780 2.00000
220 -5.3135 2.00000
221 -5.2534 2.00000
222 -5.2079 2.00000
223 -5.1373 2.00000
224 -5.1107 2.00000
225 -5.0767 2.00000
226 -5.0480 2.00000
227 -4.9784 2.00000
228 -4.9304 2.00000
229 -4.8874 2.00000
230 -4.8186 2.00000
231 -4.7710 2.00000
232 -4.7430 2.00000
233 -4.7223 2.00000
234 -4.6850 2.00000
235 -4.6159 2.00000
236 -4.5715 2.00000
237 -4.5354 2.00000
238 -4.4879 2.00000
239 -4.4679 2.00000
240 -4.3844 2.00000
241 -4.3641 2.00000
242 -4.3317 2.00000
243 -4.2770 2.00000
244 -4.2083 2.00000
245 -4.1808 2.00000
246 -4.1350 2.00000
247 -4.0935 2.00000
248 -4.0575 2.00000
249 -4.0058 2.00000
250 -3.9749 2.00000
251 -3.8933 2.00000
252 -3.8547 2.00000
253 -3.7506 2.00000
254 -3.7010 2.00000
255 -3.6426 2.00000
256 -3.6011 2.00000
257 -3.5551 2.00000
258 -3.5005 2.00000
259 -3.3839 2.00000
260 -3.3447 2.00000
261 -3.3266 2.00000
262 -3.3112 2.00000
263 -3.2900 2.00000
264 -3.1863 2.00000
265 -3.1650 2.00000
266 -3.0662 2.00000
267 -2.9779 2.00000
268 -2.9504 2.00000
269 -2.8878 2.00000
270 -2.8354 2.00000
271 -2.7792 2.00001
272 -2.6949 2.00008
273 -2.6792 2.00013
274 -2.6456 2.00033
275 -2.6058 2.00091
276 -2.5584 2.00275
277 -2.5460 2.00360
278 -2.5193 2.00620
279 -2.4684 2.01545
280 -2.4486 2.02106
281 -2.4180 2.03216
282 -2.3654 2.05571
283 -2.3423 2.06494
284 -2.3206 2.07028
285 -2.2579 2.04042
286 -2.2102 1.93297
287 -2.1951 1.87745
288 -2.1624 1.71848
289 -2.0735 1.06071
290 -2.0339 0.72968
291 -2.0025 0.48945
292 -1.9692 0.27614
293 -1.8919 -0.01252
294 -1.8491 -0.06382
295 -1.6860 -0.02170
296 -1.6194 -0.00698
297 -1.5834 -0.00336
298 -1.4713 -0.00021
299 -1.4418 -0.00009
300 -1.4031 -0.00003
301 -1.2949 -0.00000
302 -1.2841 -0.00000
303 -1.2581 -0.00000
304 -1.1914 -0.00000
305 -1.1494 -0.00000
306 -1.0963 -0.00000
307 -1.0532 -0.00000
308 -0.9001 -0.00000
309 -0.8689 -0.00000
310 -0.7973 -0.00000
311 -0.7290 -0.00000
312 -0.6803 -0.00000
313 -0.6135 -0.00000
314 -0.5129 -0.00000
315 -0.4653 -0.00000
316 -0.4383 -0.00000
317 -0.3952 -0.00000
318 -0.3382 -0.00000
319 -0.2782 -0.00000
320 -0.2188 -0.00000
321 -0.1672 -0.00000
322 -0.1222 -0.00000
323 -0.0720 -0.00000
324 -0.0475 -0.00000
325 -0.0037 -0.00000
326 0.0724 -0.00000
327 0.1181 -0.00000
328 0.1635 -0.00000
329 0.2018 -0.00000
330 0.2256 -0.00000
331 0.2613 -0.00000
332 0.3078 -0.00000
333 0.3568 -0.00000
334 0.3829 -0.00000
335 0.4105 -0.00000
336 0.4709 -0.00000
337 0.5090 -0.00000
338 0.5177 -0.00000
339 0.5480 -0.00000
340 0.5872 -0.00000
341 0.6148 -0.00000
342 0.6409 -0.00000
343 0.6823 -0.00000
344 0.7094 -0.00000
345 0.7767 -0.00000
346 0.7959 -0.00000
347 0.8411 -0.00000
348 0.8831 -0.00000
349 0.9096 -0.00000
350 0.9480 -0.00000
351 0.9706 -0.00000
352 1.0136 -0.00000
353 1.0492 -0.00000
354 1.0767 -0.00000
355 1.1329 -0.00000
356 1.1570 -0.00000
357 1.1757 -0.00000
358 1.2066 -0.00000
359 1.2592 -0.00000
360 1.3017 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3190 2.00000
2 -23.8208 2.00000
3 -23.7967 2.00000
4 -23.7527 2.00000
5 -23.7039 2.00000
6 -23.6337 2.00000
7 -23.5653 2.00000
8 -23.5291 2.00000
9 -23.4420 2.00000
10 -23.3451 2.00000
11 -23.2624 2.00000
12 -23.1947 2.00000
13 -23.0869 2.00000
14 -23.0602 2.00000
15 -22.9659 2.00000
16 -22.8050 2.00000
17 -22.5555 2.00000
18 -22.4983 2.00000
19 -22.4129 2.00000
20 -22.3061 2.00000
21 -22.2655 2.00000
22 -22.2093 2.00000
23 -22.1756 2.00000
24 -22.1311 2.00000
25 -22.0046 2.00000
26 -21.9107 2.00000
27 -21.7420 2.00000
28 -21.6733 2.00000
29 -21.6474 2.00000
30 -21.5991 2.00000
31 -21.5057 2.00000
32 -21.3866 2.00000
33 -21.2504 2.00000
34 -21.0156 2.00000
35 -20.9756 2.00000
36 -20.8579 2.00000
37 -20.8117 2.00000
38 -16.9974 2.00000
39 -14.9417 2.00000
40 -14.4242 2.00000
41 -13.1880 2.00000
42 -13.0276 2.00000
43 -12.9833 2.00000
44 -12.9111 2.00000
45 -12.8225 2.00000
46 -12.7007 2.00000
47 -12.5591 2.00000
48 -12.5102 2.00000
49 -12.4265 2.00000
50 -12.2940 2.00000
51 -12.2525 2.00000
52 -12.1951 2.00000
53 -12.0980 2.00000
54 -12.0259 2.00000
55 -11.9340 2.00000
56 -11.9249 2.00000
57 -11.8571 2.00000
58 -11.8020 2.00000
59 -11.7228 2.00000
60 -11.6862 2.00000
61 -11.6221 2.00000
62 -11.5923 2.00000
63 -11.5152 2.00000
64 -11.4431 2.00000
65 -11.3901 2.00000
66 -11.3579 2.00000
67 -11.2772 2.00000
68 -11.2239 2.00000
69 -11.1923 2.00000
70 -11.1336 2.00000
71 -11.0243 2.00000
72 -10.9093 2.00000
73 -10.7777 2.00000
74 -10.7284 2.00000
75 -10.6938 2.00000
76 -10.6221 2.00000
77 -10.5858 2.00000
78 -10.5649 2.00000
79 -10.4752 2.00000
80 -10.4168 2.00000
81 -10.3635 2.00000
82 -10.2959 2.00000
83 -10.2287 2.00000
84 -10.1942 2.00000
85 -10.1480 2.00000
86 -10.1077 2.00000
87 -10.0444 2.00000
88 -10.0176 2.00000
89 -10.0034 2.00000
90 -9.9337 2.00000
91 -9.8793 2.00000
92 -9.8402 2.00000
93 -9.8202 2.00000
94 -9.7964 2.00000
95 -9.7309 2.00000
96 -9.7061 2.00000
97 -9.6763 2.00000
98 -9.6165 2.00000
99 -9.5737 2.00000
100 -9.5305 2.00000
101 -9.5110 2.00000
102 -9.4715 2.00000
103 -9.4143 2.00000
104 -9.3796 2.00000
105 -9.3117 2.00000
106 -9.2897 2.00000
107 -9.2543 2.00000
108 -9.2234 2.00000
109 -9.2013 2.00000
110 -9.1576 2.00000
111 -9.1020 2.00000
112 -9.0867 2.00000
113 -9.0217 2.00000
114 -8.9885 2.00000
115 -8.9458 2.00000
116 -8.9088 2.00000
117 -8.8813 2.00000
118 -8.8337 2.00000
119 -8.8015 2.00000
120 -8.7533 2.00000
121 -8.6950 2.00000
122 -8.6460 2.00000
123 -8.6324 2.00000
124 -8.6077 2.00000
125 -8.5590 2.00000
126 -8.5305 2.00000
127 -8.4796 2.00000
128 -8.4450 2.00000
129 -8.4056 2.00000
130 -8.3598 2.00000
131 -8.3107 2.00000
132 -8.2598 2.00000
133 -8.2362 2.00000
134 -8.1992 2.00000
135 -8.1691 2.00000
136 -8.1568 2.00000
137 -8.1063 2.00000
138 -8.0721 2.00000
139 -8.0162 2.00000
140 -7.9959 2.00000
141 -7.9415 2.00000
142 -7.9096 2.00000
143 -7.8943 2.00000
144 -7.8711 2.00000
145 -7.8427 2.00000
146 -7.7946 2.00000
147 -7.7569 2.00000
148 -7.7071 2.00000
149 -7.6541 2.00000
150 -7.6257 2.00000
151 -7.5815 2.00000
152 -7.5571 2.00000
153 -7.5115 2.00000
154 -7.5053 2.00000
155 -7.4882 2.00000
156 -7.4496 2.00000
157 -7.4053 2.00000
158 -7.3915 2.00000
159 -7.3547 2.00000
160 -7.3267 2.00000
161 -7.2853 2.00000
162 -7.2716 2.00000
163 -7.2427 2.00000
164 -7.1978 2.00000
165 -7.1724 2.00000
166 -7.1371 2.00000
167 -7.1111 2.00000
168 -7.0951 2.00000
169 -7.0247 2.00000
170 -7.0208 2.00000
171 -6.9858 2.00000
172 -6.9635 2.00000
173 -6.9164 2.00000
174 -6.8617 2.00000
175 -6.8398 2.00000
176 -6.8237 2.00000
177 -6.8234 2.00000
178 -6.8167 2.00000
179 -6.7851 2.00000
180 -6.7377 2.00000
181 -6.6893 2.00000
182 -6.6625 2.00000
183 -6.6192 2.00000
184 -6.6012 2.00000
185 -6.5692 2.00000
186 -6.5457 2.00000
187 -6.5105 2.00000
188 -6.4503 2.00000
189 -6.4053 2.00000
190 -6.3754 2.00000
191 -6.3415 2.00000
192 -6.3261 2.00000
193 -6.2766 2.00000
194 -6.2581 2.00000
195 -6.2397 2.00000
196 -6.1676 2.00000
197 -6.1657 2.00000
198 -6.1256 2.00000
199 -6.1020 2.00000
200 -6.0675 2.00000
201 -6.0365 2.00000
202 -6.0110 2.00000
203 -5.9910 2.00000
204 -5.9557 2.00000
205 -5.9202 2.00000
206 -5.8893 2.00000
207 -5.8631 2.00000
208 -5.8020 2.00000
209 -5.7882 2.00000
210 -5.7573 2.00000
211 -5.7416 2.00000
212 -5.6434 2.00000
213 -5.6272 2.00000
214 -5.5789 2.00000
215 -5.5722 2.00000
216 -5.5501 2.00000
217 -5.4529 2.00000
218 -5.4344 2.00000
219 -5.3606 2.00000
220 -5.2709 2.00000
221 -5.2511 2.00000
222 -5.2153 2.00000
223 -5.1395 2.00000
224 -5.0837 2.00000
225 -5.0625 2.00000
226 -5.0509 2.00000
227 -4.9915 2.00000
228 -4.8996 2.00000
229 -4.8788 2.00000
230 -4.8256 2.00000
231 -4.7768 2.00000
232 -4.7318 2.00000
233 -4.7091 2.00000
234 -4.6684 2.00000
235 -4.6321 2.00000
236 -4.6094 2.00000
237 -4.5313 2.00000
238 -4.5200 2.00000
239 -4.4642 2.00000
240 -4.4474 2.00000
241 -4.4003 2.00000
242 -4.3368 2.00000
243 -4.3035 2.00000
244 -4.2413 2.00000
245 -4.1565 2.00000
246 -4.1469 2.00000
247 -4.0839 2.00000
248 -4.0366 2.00000
249 -3.9641 2.00000
250 -3.9190 2.00000
251 -3.8966 2.00000
252 -3.7852 2.00000
253 -3.7682 2.00000
254 -3.7356 2.00000
255 -3.6450 2.00000
256 -3.5654 2.00000
257 -3.5196 2.00000
258 -3.4966 2.00000
259 -3.4172 2.00000
260 -3.3889 2.00000
261 -3.3490 2.00000
262 -3.3376 2.00000
263 -3.2684 2.00000
264 -3.1897 2.00000
265 -3.0998 2.00000
266 -3.0550 2.00000
267 -2.9954 2.00000
268 -2.9834 2.00000
269 -2.8732 2.00000
270 -2.8056 2.00000
271 -2.7781 2.00001
272 -2.7246 2.00003
273 -2.6980 2.00007
274 -2.6498 2.00029
275 -2.6004 2.00105
276 -2.5888 2.00138
277 -2.5605 2.00263
278 -2.5268 2.00534
279 -2.4861 2.01146
280 -2.4450 2.02222
281 -2.3909 2.04402
282 -2.3437 2.06448
283 -2.3128 2.07090
284 -2.2872 2.06572
285 -2.2690 2.05297
286 -2.2385 2.00820
287 -2.2161 1.95175
288 -2.1654 1.73542
289 -2.1215 1.44822
290 -1.9965 0.44759
291 -1.9325 0.10288
292 -1.8891 -0.01781
293 -1.8841 -0.02651
294 -1.8340 -0.06957
295 -1.7589 -0.05195
296 -1.6717 -0.01743
297 -1.6006 -0.00481
298 -1.5422 -0.00133
299 -1.4659 -0.00018
300 -1.4570 -0.00014
301 -1.3173 -0.00000
302 -1.2503 -0.00000
303 -1.2191 -0.00000
304 -1.1845 -0.00000
305 -1.1075 -0.00000
306 -1.0700 -0.00000
307 -1.0072 -0.00000
308 -0.9463 -0.00000
309 -0.8491 -0.00000
310 -0.7844 -0.00000
311 -0.7191 -0.00000
312 -0.6545 -0.00000
313 -0.6186 -0.00000
314 -0.5488 -0.00000
315 -0.4832 -0.00000
316 -0.4028 -0.00000
317 -0.3927 -0.00000
318 -0.3449 -0.00000
319 -0.2728 -0.00000
320 -0.2057 -0.00000
321 -0.1841 -0.00000
322 -0.1369 -0.00000
323 -0.0835 -0.00000
324 0.0111 -0.00000
325 0.0267 -0.00000
326 0.0974 -0.00000
327 0.1172 -0.00000
328 0.1512 -0.00000
329 0.1724 -0.00000
330 0.2195 -0.00000
331 0.2400 -0.00000
332 0.2816 -0.00000
333 0.3203 -0.00000
334 0.3703 -0.00000
335 0.3984 -0.00000
336 0.4506 -0.00000
337 0.4909 -0.00000
338 0.5098 -0.00000
339 0.5539 -0.00000
340 0.6021 -0.00000
341 0.6337 -0.00000
342 0.6565 -0.00000
343 0.7263 -0.00000
344 0.7505 -0.00000
345 0.7866 -0.00000
346 0.8112 -0.00000
347 0.8287 -0.00000
348 0.8456 -0.00000
349 0.9197 -0.00000
350 0.9420 -0.00000
351 0.9664 -0.00000
352 1.0076 -0.00000
353 1.0305 -0.00000
354 1.0819 -0.00000
355 1.1000 -0.00000
356 1.1626 -0.00000
357 1.1997 -0.00000
358 1.2132 -0.00000
359 1.2661 -0.00000
360 1.2949 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.497 27.209 0.002 0.020 0.001 0.004 0.038 0.001
27.209 37.976 0.003 0.028 0.001 0.006 0.053 0.002
0.002 0.003 4.331 0.001 -0.002 8.080 0.001 -0.003
0.020 0.028 0.001 4.330 -0.000 0.001 8.078 -0.000
0.001 0.001 -0.002 -0.000 4.327 -0.003 -0.000 8.072
0.004 0.006 8.080 0.001 -0.003 15.083 0.002 -0.006
0.038 0.053 0.001 8.078 -0.000 0.002 15.078 -0.000
0.001 0.002 -0.003 -0.000 8.072 -0.006 -0.000 15.068
total augmentation occupancy for first ion, spin component: 1
7.196 -3.365 -0.816 2.057 -0.025 0.310 -0.795 0.008
-3.365 1.887 0.567 -1.573 0.020 -0.188 0.542 -0.005
-0.816 0.567 2.809 -0.315 -0.492 -0.779 0.095 0.264
2.057 -1.573 -0.315 4.171 -0.297 0.089 -1.233 0.128
-0.025 0.020 -0.492 -0.297 3.445 0.267 0.129 -0.885
0.310 -0.188 -0.779 0.089 0.267 0.239 -0.030 -0.106
-0.795 0.542 0.095 -1.233 0.129 -0.030 0.388 -0.048
0.008 -0.005 0.264 0.128 -0.885 -0.106 -0.048 0.255
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 178689.41574177514.90717************ -193.62061 -24.20946 90.17128
Hartree183167.79988182231.95083************ -186.52371 -30.13920 104.17372
E(xc) -2229.82749 -2225.68764 -2225.78342 -1.86891 -0.05609 0.05796
Local ************************358747.12581 322.49987 62.33401 -201.99071
n-local 2004.44122 1882.18986 1926.04180 41.28020 -1.24931 -3.25985
augment -165.47476 -151.95226 -168.85117 -4.84192 0.59017 0.79261
Kinetic 7474.17172 7392.95412 7428.33819 34.57328 2.84279 19.04349
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.3864212 -29.1748213 -7.7853824 11.4981940 10.1129015 8.9884834
in kB -4.7739773 -5.9555899 -1.5892658 2.3471790 2.0643929 1.8348603
external PRESSURE = -4.1062776 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.331E+01 -.461E+02 0.186E+03 0.318E+01 0.453E+02 -.192E+03 -.817E-01 0.897E-03 0.511E+01 0.128E-03 0.595E-03 0.629E-04
-.288E+02 0.254E+02 0.165E+03 0.280E+02 -.249E+02 -.172E+03 -.436E+00 -.997E+00 0.673E+01 -.335E-04 0.431E-03 -.585E-04
0.253E+01 -.505E+01 0.405E+03 -.248E+01 0.511E+01 -.407E+03 -.315E-02 -.123E+00 0.165E+01 0.158E-03 0.857E-03 0.393E-03
0.289E+01 -.406E+01 0.407E+03 -.290E+01 0.419E+01 -.408E+03 0.124E+00 0.336E-01 0.146E+01 -.377E-04 0.806E-03 0.339E-03
-.376E+00 0.698E+01 0.288E+03 0.111E+01 -.660E+01 -.288E+03 -.262E+00 -.888E+00 0.164E+00 0.175E-04 0.700E-03 0.254E-03
0.183E+02 -.232E+02 0.167E+03 -.195E+02 0.261E+02 -.175E+03 0.178E+01 -.467E+01 0.643E+01 -.112E-03 0.619E-03 0.598E-03
0.167E+01 -.306E+01 0.515E+03 -.179E+01 0.331E+01 -.518E+03 0.144E+00 -.285E+00 0.258E+01 0.355E-04 0.771E-03 -.558E-05
0.250E+02 -.638E+02 0.187E+03 -.249E+02 0.630E+02 -.193E+03 0.936E+00 0.458E+00 0.676E+01 0.225E-03 0.139E-03 0.101E-02
-.685E+01 -.241E+01 0.420E+03 0.694E+01 0.221E+01 -.422E+03 0.115E+00 0.252E+00 0.164E+01 -.400E-04 -.401E-03 0.502E-03
0.554E+01 -.200E+01 0.413E+03 -.560E+01 0.188E+01 -.415E+03 0.829E-01 0.136E+00 0.137E+01 0.915E-04 0.705E-06 0.421E-03
0.131E+01 -.104E+02 0.289E+03 -.263E+01 0.972E+01 -.289E+03 0.112E+01 0.522E+00 0.351E+00 0.672E-04 0.455E-03 0.627E-03
-.493E+01 -.678E+01 0.188E+03 0.537E+01 0.585E+01 -.193E+03 -.101E+01 0.106E+01 0.328E+01 0.743E-04 -.622E-03 0.774E-03
-.123E+01 -.213E+01 0.519E+03 0.142E+01 0.186E+01 -.522E+03 -.150E+00 0.226E+00 0.260E+01 0.667E-04 -.216E-03 -.133E-03
-.205E+02 0.202E+02 0.225E+03 0.210E+02 -.205E+02 -.233E+03 -.110E+01 -.211E+00 0.907E+01 0.582E-04 -.751E-03 0.483E-03
-.478E+01 0.549E+01 0.422E+03 0.468E+01 -.549E+01 -.423E+03 -.630E-01 -.191E+00 0.974E+00 -.163E-04 -.825E-03 0.545E-03
-.642E+01 0.336E+01 0.411E+03 0.666E+01 -.343E+01 -.412E+03 -.338E+00 -.147E-01 0.129E+01 -.713E-05 -.901E-03 0.527E-03
-.191E+02 0.438E+01 0.300E+03 0.185E+02 -.465E+01 -.299E+03 0.558E+00 0.464E+00 0.182E-01 0.139E-04 -.762E-03 0.641E-03
-.549E+02 0.282E+02 0.203E+03 0.530E+02 -.272E+02 -.207E+03 0.175E+01 -.148E+01 0.268E+01 -.582E-04 -.493E-03 -.484E-04
-.362E+01 0.340E+01 0.522E+03 0.357E+01 -.363E+01 -.524E+03 -.483E-02 0.251E+00 0.238E+01 -.326E-05 -.787E-03 0.252E-03
-.234E+02 0.379E+02 0.179E+03 0.240E+02 -.393E+02 -.188E+03 -.136E+01 0.294E+01 0.103E+02 0.490E-04 -.162E-03 0.120E-03
-.943E-01 0.442E+01 0.411E+03 0.860E-01 -.415E+01 -.413E+03 -.284E+00 -.504E+00 0.161E+01 -.543E-04 0.350E-03 0.373E-03
-.420E+01 0.725E+01 0.405E+03 0.426E+01 -.688E+01 -.406E+03 0.787E-01 -.226E+00 0.117E+01 0.415E-04 0.978E-04 0.457E-03
-.889E+01 0.202E+02 0.301E+03 0.920E+01 -.198E+02 -.300E+03 0.516E-02 -.645E+00 -.167E+01 -.251E-04 -.400E-03 0.449E-03
-.154E+01 0.402E+01 0.516E+03 0.157E+01 -.346E+01 -.519E+03 0.124E-01 -.627E+00 0.288E+01 -.695E-06 0.148E-03 0.385E-03
-.453E+01 -.564E+01 0.408E+03 0.466E+01 0.519E+01 -.410E+03 0.530E-01 0.473E+00 0.158E+01 0.372E-04 0.836E-03 0.373E-03
-.779E+01 -.112E+02 0.278E+03 0.698E+01 0.110E+02 -.279E+03 0.415E+00 0.892E+00 0.167E+01 0.248E-04 0.545E-03 0.361E-03
0.414E+01 0.966E+00 0.401E+03 -.409E+01 -.114E+01 -.402E+03 -.140E+00 0.137E+00 0.973E+00 0.271E-04 0.641E-03 0.322E-03
-.118E+02 -.192E+02 0.173E+03 0.130E+02 0.175E+02 -.180E+03 -.142E+01 0.232E+01 0.572E+01 -.476E-05 0.696E-03 0.354E-03
-.940E+00 -.172E+01 0.512E+03 0.109E+01 0.131E+01 -.514E+03 -.131E+00 0.382E+00 0.244E+01 0.134E-04 0.715E-03 0.223E-03
0.392E+02 -.230E+02 0.161E+03 -.378E+02 0.228E+02 -.170E+03 -.384E+00 0.106E+01 0.903E+01 0.239E-03 0.625E-03 0.540E-03
-.286E+00 -.325E+01 0.516E+03 0.495E+00 0.317E+01 -.519E+03 -.235E+00 0.102E+00 0.296E+01 -.417E-04 0.735E-03 0.122E-03
0.693E-01 -.102E+02 0.427E+03 0.488E-01 0.993E+01 -.428E+03 -.139E-01 0.107E+00 0.153E+01 -.352E-04 0.331E-03 0.382E-03
0.588E+01 -.261E+02 0.292E+03 -.618E+01 0.260E+02 -.293E+03 0.364E-01 0.520E+00 0.155E+01 0.116E-04 0.667E-03 0.468E-03
-.644E+01 -.999E+01 0.410E+03 0.639E+01 0.984E+01 -.411E+03 0.693E-01 0.120E+00 0.974E+00 -.101E-03 0.605E-03 0.436E-03
-.142E+02 -.803E+01 0.295E+03 0.129E+02 0.750E+01 -.295E+03 0.116E+01 0.361E+00 -.482E+00 -.696E-04 0.800E-03 0.555E-03
-.344E+01 -.242E+02 0.209E+03 0.482E+01 0.229E+02 -.214E+03 -.144E+01 0.937E+00 0.525E+01 -.415E-04 -.698E-04 0.115E-02
-.193E+01 -.665E+01 0.522E+03 0.204E+01 0.618E+01 -.525E+03 -.897E-01 0.476E+00 0.286E+01 -.930E-04 0.391E-03 -.112E-03
0.143E+02 0.457E+02 0.187E+03 -.159E+02 -.456E+02 -.196E+03 0.769E+00 0.743E+00 0.945E+01 -.134E-03 -.931E-03 0.103E-02
0.371E+01 -.330E+01 0.523E+03 -.368E+01 0.318E+01 -.526E+03 -.520E-01 0.206E+00 0.263E+01 0.267E-04 0.185E-03 -.187E-03
0.548E+01 0.336E+01 0.409E+03 -.564E+01 -.338E+01 -.410E+03 -.829E-01 -.123E+00 0.131E+01 -.411E-06 -.811E-03 0.557E-03
0.148E+02 0.988E+01 0.292E+03 -.132E+02 -.916E+01 -.291E+03 -.153E+01 -.638E+00 -.226E+00 0.567E-04 -.597E-03 0.732E-03
0.288E+01 0.297E+01 0.425E+03 -.292E+01 -.254E+01 -.426E+03 0.197E+00 -.243E+00 0.110E+01 -.335E-04 -.644E-03 0.505E-03
-.332E+01 0.457E+01 0.323E+03 0.274E+01 -.487E+01 -.322E+03 0.981E+00 -.482E+00 -.104E+01 0.162E-05 -.227E-03 0.661E-03
0.340E+02 -.345E+02 0.190E+03 -.347E+02 0.364E+02 -.194E+03 0.893E+00 -.469E+01 0.261E+01 -.742E-04 -.616E-03 0.701E-03
0.364E+01 0.175E+01 0.522E+03 -.357E+01 -.196E+01 -.525E+03 -.445E-01 0.176E+00 0.255E+01 -.252E-05 -.617E-03 0.553E-04
0.118E+02 -.293E+02 0.190E+03 -.123E+02 0.292E+02 -.195E+03 0.319E+00 -.758E+00 0.413E+01 0.481E-04 -.512E-03 0.420E-04
0.317E-01 0.173E+01 0.517E+03 -.117E+00 -.195E+01 -.519E+03 0.518E-01 0.291E+00 0.266E+01 -.247E-05 -.747E-03 0.159E-03
0.213E+01 0.645E+01 0.408E+03 -.217E+01 -.668E+01 -.410E+03 0.442E-01 0.343E+00 0.164E+01 -.827E-04 -.320E-03 0.432E-03
0.600E+00 0.137E+01 0.285E+03 0.940E-02 -.112E+01 -.285E+03 -.758E+00 0.266E+00 0.634E-01 -.566E-04 -.635E-03 0.417E-03
0.855E+01 0.572E+01 0.418E+03 -.847E+01 -.580E+01 -.419E+03 -.138E+00 0.284E-01 0.138E+01 0.325E-04 -.586E-03 0.514E-03
0.151E+02 -.541E+01 0.288E+03 -.150E+02 0.514E+01 -.287E+03 -.237E+00 0.534E+00 0.156E-01 0.257E-04 -.737E-03 0.583E-03
-.103E+02 0.135E+01 0.158E+03 0.987E+01 -.139E+01 -.166E+03 -.311E+00 0.821E-01 0.727E+01 0.171E-05 0.143E-03 0.140E-03
0.236E+01 0.345E+01 0.517E+03 -.236E+01 -.370E+01 -.520E+03 0.383E-01 0.165E+00 0.259E+01 -.909E-05 -.450E-03 0.396E-03
0.153E+02 0.300E+02 0.156E+03 -.145E+02 -.295E+02 -.162E+03 0.507E+00 -.625E+00 0.514E+01 -.190E-04 0.383E-03 0.134E-03
-.140E+01 0.424E+01 0.514E+03 0.144E+01 -.426E+01 -.517E+03 -.113E+00 0.971E-01 0.287E+01 0.633E-05 -.162E-03 0.397E-03
0.397E+01 0.147E+02 0.281E+03 -.422E+01 -.147E+02 -.280E+03 0.161E+00 -.370E+00 -.210E+00 -.234E-04 0.193E-03 0.314E-03
0.220E+01 0.220E+01 0.515E+03 -.229E+01 -.190E+01 -.517E+03 0.685E-01 -.260E+00 0.226E+01 0.119E-05 0.373E-03 0.273E-03
0.137E+02 -.422E+01 0.284E+03 -.122E+02 0.503E+01 -.283E+03 -.153E+01 -.319E+00 -.469E+00 0.138E-05 0.831E-03 0.362E-03
-.119E+01 -.510E+01 0.515E+03 0.103E+01 0.504E+01 -.517E+03 0.104E+00 0.647E-01 0.248E+01 0.258E-04 0.709E-03 -.565E-04
-.971E+01 -.243E+02 0.302E+03 0.918E+01 0.240E+02 -.302E+03 -.157E+00 0.129E+01 0.100E+00 -.317E-04 0.288E-04 0.692E-03
-.210E+01 -.717E+00 0.525E+03 0.231E+01 0.740E+00 -.528E+03 -.236E+00 -.119E-01 0.278E+01 -.435E-04 -.448E-03 -.592E-04
0.368E+01 0.776E+01 0.313E+03 -.267E+01 -.770E+01 -.313E+03 -.816E+00 -.953E-01 -.331E+00 -.408E-04 -.870E-03 0.592E-03
0.107E+01 0.449E+01 0.524E+03 -.105E+01 -.397E+01 -.527E+03 -.248E-01 -.470E+00 0.246E+01 0.267E-04 -.636E-03 0.366E-03
0.151E+02 0.146E+02 0.296E+03 -.126E+02 -.136E+02 -.296E+03 -.227E+01 -.103E+01 -.287E+00 0.401E-04 -.668E-04 0.390E-03
-.264E+02 0.345E+02 -.354E+03 0.331E+02 -.495E+02 0.365E+03 -.666E+01 0.152E+02 -.105E+02 -.774E-04 0.811E-03 0.247E-03
0.462E+02 -.236E+02 -.745E+03 -.620E+02 0.295E+02 0.761E+03 0.159E+02 -.511E+01 -.159E+02 0.233E-03 0.789E-03 -.147E-02
-.452E+02 0.414E+02 -.312E+03 0.552E+02 -.484E+02 0.322E+03 -.101E+02 0.717E+01 -.103E+02 -.120E-03 0.472E-03 -.855E-04
0.196E+02 0.454E+02 -.502E+02 -.161E+02 -.566E+02 0.475E+02 -.314E+01 0.112E+02 0.290E+01 0.233E-03 -.451E-03 0.191E-03
0.197E+01 0.170E+02 -.405E+03 -.108E+01 -.120E+02 0.416E+03 -.666E+00 -.556E+01 -.112E+02 0.190E-04 0.184E-03 -.139E-03
-.512E+02 0.919E+02 -.702E+03 0.547E+02 -.105E+03 0.717E+03 -.322E+01 0.133E+02 -.148E+02 0.160E-03 -.559E-03 -.276E-02
0.107E+02 0.369E+01 -.295E+03 -.209E+02 -.540E+01 0.308E+03 0.103E+02 0.191E+01 -.133E+02 0.301E-03 -.908E-03 0.164E-03
-.313E+02 -.423E+02 -.249E+03 0.395E+02 0.589E+02 0.252E+03 -.844E+01 -.169E+02 -.300E+01 0.273E-03 -.819E-03 0.723E-04
-.191E+02 0.589E+02 -.772E+02 0.181E+02 -.805E+02 0.718E+02 0.642E+00 0.213E+02 0.547E+01 0.176E-03 -.460E-03 -.111E-03
-.179E+01 -.825E+02 -.308E+03 -.264E+01 0.871E+02 0.310E+03 0.454E+01 -.444E+01 -.180E+01 -.214E-04 0.831E-03 0.644E-04
-.342E+02 -.706E+02 -.649E+03 0.529E+02 0.817E+02 0.655E+03 -.189E+02 -.114E+02 -.558E+01 0.156E-03 -.588E-03 -.587E-04
0.753E+01 0.918E+01 -.195E+03 -.756E+01 -.127E+02 0.197E+03 0.163E+00 0.374E+01 -.160E+01 -.191E-03 0.895E-03 0.998E-04
0.599E+01 -.415E+02 -.173E+03 -.852E+01 0.466E+02 0.173E+03 0.250E+01 -.538E+01 0.140E+00 -.766E-04 0.222E-03 0.957E-03
-.297E+02 -.511E+02 -.269E+03 0.320E+02 0.563E+02 0.271E+03 -.235E+01 -.534E+01 -.249E+01 0.375E-04 0.851E-03 0.432E-03
-.482E+02 -.889E+02 -.620E+03 0.629E+02 0.998E+02 0.629E+03 -.149E+02 -.112E+02 -.905E+01 -.734E-03 0.541E-03 0.762E-03
-.211E+02 0.532E+02 -.822E+02 0.254E+02 -.726E+02 0.797E+02 -.452E+01 0.195E+02 0.248E+01 0.266E-03 0.904E-03 0.230E-03
0.308E+02 -.528E+01 -.646E+03 -.463E+02 0.875E+01 0.657E+03 0.158E+02 -.269E+01 -.105E+02 0.376E-04 0.831E-03 -.111E-02
-.385E+02 -.656E+02 -.214E+03 0.521E+02 0.726E+02 0.205E+03 -.137E+02 -.704E+01 0.889E+01 -.100E-03 0.878E-03 0.646E-04
-.550E+02 0.372E+02 -.318E+03 0.587E+02 -.427E+02 0.313E+03 -.364E+01 0.557E+01 0.535E+01 -.337E-03 -.144E-03 0.267E-03
0.214E+02 0.578E+00 -.780E+02 -.353E+02 0.158E+02 0.759E+02 0.138E+02 -.162E+02 0.202E+01 -.236E-03 -.965E-03 0.121E-03
-.454E+02 0.644E+02 -.244E+03 0.529E+02 -.728E+02 0.247E+03 -.773E+01 0.835E+01 -.332E+01 -.162E-03 -.413E-03 -.628E-04
0.686E+02 0.515E+02 -.121E+03 -.719E+02 -.564E+02 0.116E+03 0.327E+01 0.477E+01 0.511E+01 -.160E-03 -.115E-02 0.444E-03
-.375E+02 -.164E+02 -.118E+03 0.393E+02 0.122E+01 0.120E+03 -.162E+01 0.153E+02 -.217E+01 -.433E-03 -.306E-03 0.157E-03
-.130E+03 -.606E+01 -.222E+03 0.150E+03 0.839E+01 0.220E+03 -.203E+02 -.197E+01 0.219E+01 0.131E-04 -.129E-02 -.132E-03
0.139E+01 0.600E+02 -.683E+03 0.911E+00 -.723E+02 0.696E+03 -.207E+01 0.127E+02 -.139E+02 0.372E-03 -.395E-03 -.131E-02
0.729E+02 0.138E+02 -.375E+03 -.830E+02 -.121E+02 0.395E+03 0.999E+01 -.175E+01 -.209E+02 0.394E-04 -.117E-02 0.325E-03
0.624E+02 0.783E+02 -.256E+03 -.625E+02 -.910E+02 0.255E+03 -.187E+00 0.130E+02 0.114E+01 0.187E-03 -.130E-02 0.468E-03
0.704E+02 -.453E+02 0.521E+02 -.807E+02 0.531E+02 -.583E+02 0.102E+02 -.786E+01 0.672E+01 0.245E-03 0.662E-04 0.843E-03
-.152E+02 -.268E+02 -.267E+03 0.240E+02 0.379E+02 0.257E+03 -.860E+01 -.111E+02 0.965E+01 -.253E-03 -.582E-03 0.823E-03
0.199E+02 0.795E+01 -.396E+03 -.211E+02 -.183E+02 0.408E+03 0.102E+01 0.103E+02 -.117E+02 0.109E-03 0.512E-03 0.407E-03
0.407E+02 -.266E+02 -.536E+03 -.617E+02 0.378E+02 0.531E+03 0.213E+02 -.114E+02 0.481E+01 0.701E-03 0.497E-03 -.252E-04
0.437E+01 -.540E+02 -.474E+03 0.109E+02 0.594E+02 0.473E+03 -.153E+02 -.570E+01 0.153E+01 0.435E-04 0.294E-03 0.107E-02
0.210E+02 -.169E+02 -.763E+02 -.279E+02 0.283E+02 0.740E+02 0.694E+01 -.111E+02 0.272E+01 -.577E-04 0.878E-03 0.137E-03
0.704E+02 0.446E+02 -.285E+03 -.821E+02 -.399E+02 0.284E+03 0.114E+02 -.494E+01 0.802E+00 0.343E-03 0.406E-03 0.704E-04
0.600E+01 -.569E+02 -.334E+03 -.175E+01 0.676E+02 0.343E+03 -.438E+01 -.106E+02 -.966E+01 0.129E-03 0.107E-02 -.111E-03
0.777E+01 0.243E+02 0.894E+02 -.644E+01 -.278E+02 -.100E+03 -.111E+01 0.333E+01 0.116E+02 0.686E-04 -.913E-03 0.951E-03
-.342E+02 0.132E+03 -.629E+03 0.340E+02 -.159E+03 0.621E+03 -.375E+00 0.267E+02 0.817E+01 -.109E-02 -.143E-02 -.106E-02
0.319E+02 -.104E+02 -.282E+03 -.309E+02 0.122E+02 0.284E+03 -.736E+00 -.174E+01 -.161E+01 -.265E-05 -.206E-03 -.135E-03
-.474E+02 -.122E+02 -.343E+03 0.451E+02 0.996E+01 0.343E+03 0.202E+01 0.220E+01 -.882E+00 0.551E-03 0.397E-04 -.584E-03
0.205E+02 -.181E+02 -.336E+03 -.156E+02 0.152E+02 0.333E+03 -.541E+01 0.323E+01 0.282E+01 -.425E-03 0.393E-03 -.244E-03
-.196E+01 0.321E+02 -.339E+03 0.411E+01 -.298E+02 0.340E+03 -.204E+01 -.310E+01 -.134E+01 -.612E-04 -.808E-04 -.262E-03
0.190E+02 -.333E+02 -.340E+03 -.123E+02 0.327E+02 0.336E+03 -.638E+01 0.500E+00 0.365E+01 -.343E-03 0.188E-03 0.351E-03
0.549E+01 -.664E+01 -.360E+03 -.701E+01 0.731E+01 0.361E+03 0.179E+01 -.440E+00 -.368E+00 -.174E-03 0.156E-03 0.877E-04
-.410E+01 0.205E+02 -.248E+03 0.507E+01 -.167E+02 0.249E+03 -.906E+00 -.400E+01 -.708E+00 -.598E-04 0.325E-03 -.137E-03
-.119E+02 -.202E+02 -.368E+03 0.109E+02 0.172E+02 0.366E+03 0.751E+00 0.268E+01 0.255E+01 0.211E-04 -.106E-04 -.423E-03
0.243E+01 0.110E+02 -.345E+03 -.286E+01 -.976E+01 0.346E+03 0.756E+00 -.102E+01 -.784E+00 -.269E-03 -.283E-03 -.310E-03
0.194E+02 0.568E+02 -.303E+03 -.136E+02 -.585E+02 0.302E+03 -.578E+01 0.216E+01 0.149E+01 -.672E-03 -.310E-03 -.659E-03
-.450E+02 -.768E+02 -.263E+03 0.448E+02 0.721E+02 0.265E+03 0.160E+00 0.471E+01 -.182E+01 -.395E-03 -.612E-03 0.250E-03
-.425E+02 0.630E+01 -.279E+03 0.398E+02 -.538E+01 0.280E+03 0.288E+01 -.530E+00 -.177E+01 -.249E-03 -.610E-04 -.980E-04
-.301E+02 0.265E+02 -.268E+03 0.256E+02 -.296E+02 0.268E+03 0.419E+01 0.332E+01 0.555E+00 0.284E-03 -.213E-03 -.147E-03
0.365E+02 0.133E+02 -.204E+03 -.365E+02 -.122E+02 0.208E+03 0.381E+00 -.106E+01 -.338E+01 -.188E-03 -.509E-03 0.179E-03
0.293E+02 -.360E+02 -.403E+03 -.289E+02 0.396E+02 0.401E+03 -.117E+00 -.344E+01 0.169E+01 0.478E-04 -.177E-03 0.202E-03
0.179E+02 0.100E+02 -.212E+03 -.198E+02 -.663E+01 0.211E+03 0.179E+01 -.368E+01 0.129E+01 0.401E-03 -.916E-04 0.553E-03
-.702E+01 -.865E+01 -.341E+03 0.802E+01 0.115E+02 0.334E+03 -.100E+01 -.290E+01 0.646E+01 -.197E-04 -.388E-04 0.375E-03
-.326E+02 -.111E+01 -.381E+03 0.323E+02 -.228E+01 0.382E+03 0.304E+00 0.352E+01 0.604E-01 0.357E-03 0.346E-03 -.859E-04
0.167E+02 0.229E+02 -.250E+03 -.176E+02 -.194E+02 0.252E+03 0.670E+00 -.309E+01 -.147E+01 0.911E-04 0.488E-03 -.142E-04
0.463E+01 0.217E+02 -.426E+03 -.580E+01 -.174E+02 0.424E+03 0.115E+01 -.422E+01 0.125E+01 -.221E-04 0.592E-04 -.426E-03
-.288E+02 -.185E+02 -.338E+03 0.294E+02 0.151E+02 0.339E+03 -.539E-01 0.311E+01 -.270E+00 0.152E-03 0.688E-03 -.362E-03
0.454E+02 0.216E+02 -.353E+03 -.410E+02 -.238E+02 0.354E+03 -.424E+01 0.148E+01 -.639E+00 0.770E-04 -.352E-03 -.324E-03
-.976E+01 0.367E+02 -.333E+03 0.971E+01 -.344E+02 0.332E+03 0.363E+00 -.202E+01 0.442E+00 0.487E-03 -.815E-03 -.309E-03
0.123E+02 -.154E+02 -.294E+03 -.152E+02 0.172E+02 0.295E+03 0.277E+01 -.129E+01 -.121E+01 -.659E-04 0.373E-04 -.137E-04
-.509E+01 -.699E-01 -.268E+03 0.510E+01 0.441E-01 0.268E+03 -.188E-01 0.252E-01 -.121E+00 -.119E-03 0.483E-03 0.586E-03
0.131E+03 -.995E+01 -.562E+03 -.131E+03 0.918E+01 0.562E+03 0.289E+00 0.461E+00 -.313E+00 -.569E-03 0.759E-03 -.212E-03
0.655E+01 -.698E+02 -.545E+03 -.739E+01 0.714E+02 0.551E+03 0.956E+00 -.299E+01 -.503E+01 -.354E-03 -.335E-03 -.183E-02
-.859E+02 0.302E+02 -.601E+03 0.859E+02 -.321E+02 0.600E+03 -.471E+00 -.541E+00 -.568E+00 -.109E-02 0.103E-02 -.720E-03
0.436E+02 -.299E+02 -.684E+02 -.482E+02 0.329E+02 0.685E+02 0.460E+01 -.301E+01 -.132E+00 -.890E-04 0.172E-03 0.778E-04
0.983E+01 0.507E+02 -.785E+02 -.109E+02 -.558E+02 0.802E+02 0.111E+01 0.513E+01 -.169E+01 -.204E-04 0.509E-04 0.166E-03
-.217E+02 0.135E+01 -.320E+02 0.236E+02 -.150E+01 0.269E+02 -.198E+01 0.143E+00 0.512E+01 -.103E-04 0.197E-03 0.252E-03
0.432E+02 0.579E+02 -.136E+03 -.452E+02 -.628E+02 0.136E+03 0.215E+01 0.501E+01 0.209E+00 -.133E-03 0.634E-04 -.135E-03
0.488E+02 -.377E+02 -.106E+03 -.518E+02 0.407E+02 0.103E+03 0.298E+01 -.283E+01 0.358E+01 -.922E-04 0.200E-03 0.323E-04
0.305E+02 -.304E+02 -.181E+03 -.314E+02 0.332E+02 0.187E+03 0.108E+01 -.258E+01 -.525E+01 -.198E-03 0.406E-03 0.168E-03
-.146E+02 -.805E+02 -.123E+03 0.162E+02 0.874E+02 0.121E+03 -.126E+01 -.585E+01 0.941E+00 -.180E-03 0.217E-03 -.130E-04
0.245E+02 0.942E+01 -.122E+03 -.252E+02 -.934E+01 0.123E+03 0.280E+00 0.516E+00 -.211E+01 0.231E-05 -.896E-04 -.523E-04
-.371E+02 -.222E+02 -.896E+02 0.409E+02 0.245E+02 0.930E+02 -.375E+01 -.225E+01 -.336E+01 0.116E-04 0.926E-04 0.612E-04
-.222E+02 -.496E+02 -.168E+03 0.238E+02 0.563E+02 0.173E+03 -.917E+00 -.519E+01 -.378E+01 -.231E-03 0.464E-03 0.786E-04
0.995E+01 0.524E+02 -.164E+03 -.116E+02 -.558E+02 0.166E+03 0.184E+01 0.391E+01 -.278E+01 -.272E-03 0.218E-03 -.627E-04
-.638E+02 0.233E+02 -.122E+03 0.679E+02 -.247E+02 0.120E+03 -.438E+01 0.186E+01 0.228E+01 -.243E-03 0.206E-03 -.248E-03
-----------------------------------------------------------------------------------------------
0.328E+02 -.192E+02 -.649E+02 0.426E-13 -.149E-12 -.252E-11 -.329E+02 0.192E+02 0.650E+02 -.363E-02 0.582E-03 0.208E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.210103 -0.753348 -0.661594
-2.39143 18.28492 10.79530 -1.252967 -0.546381 -0.154022
8.90215 15.88120 8.06106 0.041880 -0.062987 0.028134
0.13751 17.08306 8.06106 0.121758 0.165065 0.038449
-0.53805 18.88584 9.42818 0.474310 -0.508450 0.178032
-1.04031 14.67935 10.79530 0.638190 -1.815518 -1.145933
-1.71587 16.48213 6.69394 0.017470 -0.030937 -0.080185
7.72433 13.47749 10.79530 1.026231 -0.383854 0.069410
6.54652 11.07378 8.06106 0.214350 0.058254 0.037511
10.25328 12.27563 8.06106 0.029673 0.011505 -0.044265
9.57771 14.07842 9.42818 -0.203343 -0.200497 0.243305
9.07546 9.87192 10.79530 -0.570905 0.130661 -1.536824
8.39990 11.67470 6.69394 0.041386 -0.047575 -0.126417
5.36870 8.67006 10.79530 -0.609005 -0.501662 0.838262
4.19088 6.26635 8.06106 -0.164393 -0.192894 -0.056997
7.89764 7.46821 8.06106 -0.103204 -0.091108 0.027064
7.22208 9.27099 9.42818 0.001368 0.199702 0.367793
6.71982 5.06449 10.79530 -0.180311 -0.489209 -0.971286
6.04426 6.86728 6.69394 -0.048772 0.017230 -0.015726
3.01306 3.86264 10.79530 -0.737111 1.608441 1.475583
1.83524 1.45892 8.06106 -0.291605 -0.236569 0.083482
5.54200 2.66078 8.06106 0.143622 0.144751 0.008129
4.86644 4.46357 9.42818 0.317001 -0.328774 -0.295938
3.68862 2.05985 6.69394 0.047460 -0.069936 -0.082106
3.84427 18.28492 8.06106 0.181401 0.020035 0.008537
6.21756 0.85800 9.42818 -0.393788 0.704726 0.477730
10.59988 0.25707 8.06106 -0.093542 -0.035994 -0.125652
6.37321 17.08306 10.79530 -0.277579 0.702460 -0.588052
5.69765 18.88584 6.69394 0.021798 -0.031566 -0.084999
2.66645 15.88120 10.79530 1.058665 0.880548 -0.205813
1.99089 17.68399 6.69394 -0.025332 0.021416 -0.184424
1.48863 13.47749 8.06106 0.104803 -0.122708 0.030947
0.81307 15.28027 9.42818 -0.266213 0.389557 0.422625
5.19539 14.67935 8.06106 0.011508 -0.026359 -0.018584
4.51983 16.48213 9.42818 -0.133918 -0.162962 -0.086903
4.01758 12.27563 10.79530 -0.057652 -0.427448 -0.122314
3.34201 14.07842 6.69394 0.023423 0.001911 -0.172038
0.31082 11.07378 10.79530 -0.844336 0.793066 0.802064
-0.36475 12.87656 6.69394 -0.028759 0.088052 -0.098475
-0.86700 8.67006 8.06106 -0.240376 -0.142526 0.031009
-1.54256 10.47285 9.42818 0.024144 0.075467 0.338494
2.83976 9.87192 8.06106 0.164991 0.185988 0.043806
2.16420 11.67470 9.42818 0.401605 -0.789127 -0.311466
1.66194 7.46821 10.79530 0.264847 -2.818189 -2.022936
0.98638 9.27099 6.69394 0.024746 -0.041485 -0.029079
10.42658 6.26635 10.79530 -0.216157 -0.881455 -0.589237
9.75102 8.06914 6.69394 -0.032394 0.062493 -0.120050
9.24876 3.86264 8.06106 0.009945 0.113532 0.046445
8.57320 5.66542 9.42818 -0.148446 0.514008 0.379136
0.48412 5.06449 8.06106 -0.060343 -0.048070 0.048368
-0.19144 6.86728 9.42818 -0.212918 0.254407 0.382676
11.77770 2.66078 10.79530 -0.737781 0.043777 -0.393891
11.10214 4.46357 6.69394 0.036708 -0.086194 -0.127111
8.07094 1.45892 10.79530 1.385101 -0.122686 -0.840574
7.39538 3.26171 6.69394 -0.071138 0.077757 -0.194221
9.92432 2.05985 9.42818 -0.094568 -0.370723 0.210306
-0.01814 0.85800 6.69394 -0.016770 0.039661 -0.081686
8.22659 17.68399 9.42818 0.035805 0.493264 0.069014
7.04877 15.28027 6.69394 -0.051550 0.010999 -0.091619
5.87095 12.87656 9.42818 -0.682697 0.979230 0.057966
4.69314 10.47285 6.69394 -0.023526 0.009941 -0.137154
3.51532 8.06914 9.42818 0.196615 -0.042124 -0.111120
2.33750 5.66542 6.69394 -0.009107 0.049104 -0.082642
1.15968 3.26171 9.42818 0.234722 0.021784 -0.110112
6.71599 16.61337 12.40733 0.012527 0.165482 0.098280
7.94374 19.01779 13.91815 0.098858 0.751331 -0.165611
8.63970 2.09196 12.28475 -0.052678 0.184797 -0.129194
10.44116 4.72114 11.59311 0.412362 0.039540 0.146812
11.33431 2.51885 12.47967 0.216200 -0.519575 0.012251
8.11110 7.09175 13.92691 0.312525 0.303823 0.075079
9.20901 9.49483 12.39997 0.159915 0.192355 0.166636
10.53548 7.14502 12.25705 -0.221812 -0.268446 0.182793
7.74424 11.99406 11.75937 -0.361230 -0.283744 0.081585
8.50235 14.14558 12.29407 0.101937 0.107741 0.372543
10.24801 11.96244 13.52945 -0.136308 -0.314904 0.397442
9.44945 17.15330 12.00063 0.133776 0.231842 0.052712
3.20010 13.33839 11.91800 -0.024216 -0.201101 0.090312
3.78132 15.83466 12.14337 -0.047587 -0.063403 -0.124667
5.65596 13.67334 13.34257 -0.249692 -0.338779 -0.126793
2.12754 18.19044 11.66279 -0.244971 0.061922 -0.015179
6.27941 1.25405 13.37909 0.310989 0.782341 -0.051919
5.02236 18.36904 12.07533 -0.105942 0.003079 0.096013
4.12239 4.03964 12.29659 -0.016980 0.134994 0.053886
6.00898 6.22912 11.75912 -0.090179 0.114235 -0.096547
6.88824 3.99099 12.12508 -0.258201 -0.060914 -0.119852
4.05238 9.00509 12.04694 0.014255 -0.070274 0.000738
4.90839 11.31999 11.87425 0.171129 0.074978 0.214710
6.35574 8.60458 12.30532 -0.057722 0.360466 0.112574
0.09254 5.34733 13.64289 0.224976 0.415522 -0.165578
1.57868 7.63360 12.47243 -0.120691 -0.098768 -0.264570
-0.38444 10.29578 12.25885 -0.260106 0.272576 0.160087
0.11110 12.83559 11.21990 -0.040473 -0.003012 0.520725
1.90327 10.84845 12.29790 0.264773 0.012426 -0.170559
-1.30557 14.98844 12.46873 -0.166983 -0.098142 0.071081
-0.46224 17.58363 13.01425 0.370619 -0.113802 0.421469
1.37426 15.01996 12.68394 -0.016334 -0.256390 0.522764
0.44708 0.55298 11.62343 0.049793 0.247202 0.404747
2.08818 3.00694 12.16473 -0.263061 -0.237992 -0.351150
3.59696 0.73334 12.28087 -0.123463 0.010780 0.092052
2.09976 5.61175 11.15532 0.222182 -0.133933 0.526863
4.74847 8.78837 14.68884 -0.500926 0.679260 0.423138
9.77466 3.49961 12.81276 0.247645 0.103041 -0.008611
9.51031 8.01960 13.55419 -0.244890 -0.016239 0.007086
8.70227 12.54838 13.23760 -0.470376 0.352296 -0.585843
8.12395 17.42165 13.40050 0.105557 -0.749388 -0.193557
4.10437 14.37883 13.13839 0.285694 -0.096707 0.152618
4.99057 16.84881 13.17192 0.274691 0.225865 0.364168
3.48371 18.93263 12.73245 0.064324 -0.229811 0.123134
7.26213 2.70259 13.37135 -0.250309 -0.245569 0.224972
5.45517 4.81558 13.15973 0.320726 0.214762 0.037637
6.52939 7.06354 13.29592 0.047467 0.409086 0.076695
5.26250 9.68619 13.27041 -0.100869 0.059590 0.133859
6.14697 12.03122 12.98537 0.183905 0.388820 0.030428
1.57271 5.76767 12.88715 -0.234318 0.297647 0.463545
2.44187 9.20019 12.73358 0.299137 0.075350 0.393017
0.72574 11.03598 13.72262 0.248153 0.089731 -0.316635
1.42505 13.27365 12.37128 -0.081177 -0.307556 0.238940
0.03073 15.96002 13.17988 0.004969 -0.001744 -0.153284
1.03591 18.45850 13.35756 0.064503 0.132948 0.300268
1.91849 1.28005 12.59728 -0.285804 0.375334 0.258870
2.94303 3.70797 13.73497 -0.026757 0.124801 -0.582161
12.00783 1.05700 13.34622 0.492578 -0.269941 0.126888
10.91219 5.76145 13.48782 0.166195 -0.734739 0.097365
10.64070 10.26409 13.36336 0.319405 0.322321 0.067965
9.47468 15.50711 12.89259 -0.157849 0.488689 0.202356
6.60445 9.21610 22.52895 -0.006001 -0.000479 -0.009236
2.91462 9.47898 16.32627 0.284273 -0.310662 -1.087974
4.39709 9.53180 15.92531 0.111623 -1.409876 0.474490
5.32082 9.07412 17.06098 -0.391652 -2.422539 -1.532972
5.68679 9.81578 22.55304 -0.013726 0.008824 -0.001403
6.38260 8.19591 22.86308 -0.003407 -0.020566 0.005432
6.99849 9.18838 21.50586 0.005523 -0.000745 -0.016857
2.48962 8.46162 16.29349 0.182075 0.050961 0.216068
2.32349 10.06028 15.60911 0.001836 0.130357 0.332394
2.74787 9.93726 17.27824 0.147524 0.220215 1.112827
4.61980 10.56490 15.73789 0.338381 1.056531 -0.223311
2.09205 9.09425 14.29227 -0.459674 0.595577 -0.534968
7.34996 9.66411 23.19574 0.021653 0.011608 0.017543
5.46963 9.90388 17.66778 0.663496 1.550443 1.567580
4.90167 8.22313 17.66630 0.163402 0.584957 -0.452856
6.25965 8.70050 16.58579 -0.240107 0.403820 0.515021
-----------------------------------------------------------------------------------
total drift: -0.085515 0.037322 0.049916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.2641183495 eV
energy without entropy= -782.3285774087 energy(sigma->0) = -782.28560470
d Force = 0.1452455E+00[ 0.586E-02, 0.285E+00] d Energy = 0.1480171E+00-0.277E-02
d Force = 0.3431371E+03[ 0.345E+03, 0.342E+03] d Ewald = 0.3431470E+03-0.987E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.7535185E-01 (-0.2379435E+02)
number of electron 578.0000046 magnetization
augmentation part 8.5331721 magnetization
free energy = -0.782188760143E+03 energy without entropy= -0.782276932766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.6194707E+00 (-0.6892966E+00)
number of electron 578.0000046 magnetization
augmentation part 8.5742531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
0.7029
free energy = -0.782808230859E+03 energy without entropy= -0.782864850527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.3538269E-01 (-0.2569703E-01)
number of electron 578.0000046 magnetization
augmentation part 8.5618119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8231
0.8231 0.8231
free energy = -0.782772848166E+03 energy without entropy= -0.782872273967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.1556786E-01 (-0.1556458E-01)
number of electron 578.0000046 magnetization
augmentation part 8.5440475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0005
1.6017 1.0183 0.3816
free energy = -0.782757280307E+03 energy without entropy= -0.782817501963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.1643254E-01 (-0.1080011E-01)
number of electron 578.0000046 magnetization
augmentation part 8.5313194 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9564
1.6482 0.9083 0.9083 0.3607
free energy = -0.782740847763E+03 energy without entropy= -0.782824574415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.6448451E-04 (-0.2330373E-02)
number of electron 578.0000046 magnetization
augmentation part 8.5203491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
2.0096 1.0303 1.0303 0.7945 0.3586
free energy = -0.782740783279E+03 energy without entropy= -0.782821152300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.7985724E-04 (-0.1112951E-02)
number of electron 578.0000046 magnetization
augmentation part 8.5293941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.1315 0.3609 0.9115 0.9115 0.8749 0.8749
free energy = -0.782740863136E+03 energy without entropy= -0.782819889714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.2082691E-04 (-0.1604871E-03)
number of electron 578.0000046 magnetization
augmentation part 8.5284355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
2.2178 1.1029 1.1029 0.9178 0.9178 0.3607 0.6309
free energy = -0.782740883963E+03 energy without entropy= -0.782820952767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.2192703E-04 (-0.4998548E-04)
number of electron 578.0000046 magnetization
augmentation part 8.5290247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.4174 1.2865 1.2865 0.9204 0.9204 0.3606 0.7769 0.5808
free energy = -0.782740905890E+03 energy without entropy= -0.782821025667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.4519311E-04 (-0.1760209E-04)
number of electron 578.0000046 magnetization
augmentation part 8.5287764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
2.4913 1.3988 1.3988 0.8393 0.8393 0.8624 0.7604 0.3607 0.4953
free energy = -0.782740951083E+03 energy without entropy= -0.782821084099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1745064E-04 (-0.5816376E-05)
number of electron 578.0000046 magnetization
augmentation part 8.5283803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.5410 1.6875 0.8418 0.8418 1.0822 0.9767 0.9767 0.3606 0.6263 0.4749
free energy = -0.782740968534E+03 energy without entropy= -0.782821156618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.5118833E-05 (-0.2758308E-05)
number of electron 578.0000046 magnetization
augmentation part 8.5283803 magnetization
free energy = -0.782740973653E+03 energy without entropy= -0.782821090143E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7065 2 -92.6127 3 -91.0917 4 -91.0267 5 -91.3139
6 -93.1355 7 -91.1872 8 -92.7123 9 -91.1197 10 -91.0458
11 -91.3688 12 -92.6840 13 -91.1619 14 -92.9698 15 -90.9725
16 -91.0262 17 -91.3455 18 -92.3205 19 -91.2069 20 -92.7985
21 -91.0631 22 -90.9176 23 -91.0577 24 -91.1772 25 -91.1154
26 -91.5428 27 -90.9816 28 -92.8222 29 -91.2058 30 -93.0654
31 -91.1198 32 -91.1240 33 -91.6439 34 -90.9168 35 -91.3040
36 -92.5770 37 -91.1609 38 -92.7107 39 -91.1934 40 -91.0076
41 -91.2625 42 -90.9342 43 -91.1814 44 -92.6855 45 -91.2449
46 -92.5191 47 -91.1782 48 -91.0654 49 -91.2322 50 -91.0253
51 -91.2531 52 -93.1258 53 -91.1934 54 -92.7440 55 -91.1335
56 -91.3295 57 -91.2280 58 -91.2661 59 -91.2203 60 -91.3308
61 -91.1820 62 -91.2875 63 -91.1989 64 -91.3040 65 -79.5124
66 -77.9572 67 -79.4269 68 -78.8541 69 -79.7056 70 -77.4628
71 -79.5830 72 -79.2359 73 -79.2068 74 -79.3421 75 -77.9480
76 -78.9381 77 -79.7259 78 -79.3481 79 -77.7602 80 -79.2529
81 -77.6347 82 -78.4635 83 -78.5389 84 -78.8426 85 -79.0103
86 -78.7536 87 -78.7752 88 -78.8019 89 -77.5657 90 -79.7062
91 -78.6924 92 -78.8898 93 -78.3509 94 -80.3876 95 -78.2737
96 -78.8345 97 -79.5602 98 -78.8494 99 -79.4407 100 -78.5464
101 -78.1586 102 -83.3995 103 -82.7383 104 -83.4040 105 -83.0318
106 -83.3597 107 -83.0173 108 -82.8207 109 -82.7783 110 -82.6944
111 -82.6954 112 -82.8083 113 -82.5305 114 -83.0026 115 -82.8606
116 -83.0173 117 -83.5005 118 -83.7564 119 -82.7929 120 -83.2416
121 -82.9520 122 -83.1769 123 -82.7980 124 -82.7250 125 -83.2216
126 -55.4960 127 -56.2696 128 -57.8105 129 -56.0919 130 -39.0378
131 -39.0223 132 -39.0541 133 -39.5823 134 -39.7918 135 -39.6935
136 -39.9801 137 -38.2365 138 -39.0196 139 -39.7340 140 -39.5127
141 -39.2728
E-fermi : -2.0566 XC(G=0): -3.2193 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3490 2.00000
2 -23.8371 2.00000
3 -23.7707 2.00000
4 -23.7344 2.00000
5 -23.6689 2.00000
6 -23.6297 2.00000
7 -23.5424 2.00000
8 -23.5047 2.00000
9 -23.4245 2.00000
10 -23.3432 2.00000
11 -23.2370 2.00000
12 -23.1813 2.00000
13 -23.0702 2.00000
14 -23.0353 2.00000
15 -22.9836 2.00000
16 -22.7740 2.00000
17 -22.5062 2.00000
18 -22.4632 2.00000
19 -22.4092 2.00000
20 -22.3915 2.00000
21 -22.3028 2.00000
22 -22.2402 2.00000
23 -22.1621 2.00000
24 -22.0556 2.00000
25 -22.0305 2.00000
26 -21.8817 2.00000
27 -21.7335 2.00000
28 -21.6736 2.00000
29 -21.6389 2.00000
30 -21.6315 2.00000
31 -21.5242 2.00000
32 -21.3643 2.00000
33 -21.2860 2.00000
34 -21.0960 2.00000
35 -20.9563 2.00000
36 -20.9262 2.00000
37 -20.8055 2.00000
38 -16.9275 2.00000
39 -14.8752 2.00000
40 -14.4241 2.00000
41 -13.2621 2.00000
42 -13.0638 2.00000
43 -13.0225 2.00000
44 -12.7107 2.00000
45 -12.6665 2.00000
46 -12.5773 2.00000
47 -12.5412 2.00000
48 -12.4790 2.00000
49 -12.4541 2.00000
50 -12.3902 2.00000
51 -12.3723 2.00000
52 -12.2075 2.00000
53 -12.1835 2.00000
54 -12.1517 2.00000
55 -11.9820 2.00000
56 -11.8996 2.00000
57 -11.8334 2.00000
58 -11.7969 2.00000
59 -11.7015 2.00000
60 -11.6830 2.00000
61 -11.5866 2.00000
62 -11.5285 2.00000
63 -11.4938 2.00000
64 -11.4581 2.00000
65 -11.3286 2.00000
66 -11.2876 2.00000
67 -11.2300 2.00000
68 -11.1619 2.00000
69 -11.1145 2.00000
70 -11.0489 2.00000
71 -11.0283 2.00000
72 -10.9954 2.00000
73 -10.9719 2.00000
74 -10.8733 2.00000
75 -10.7439 2.00000
76 -10.6519 2.00000
77 -10.5763 2.00000
78 -10.5401 2.00000
79 -10.4469 2.00000
80 -10.3692 2.00000
81 -10.3398 2.00000
82 -10.2642 2.00000
83 -10.2116 2.00000
84 -10.1796 2.00000
85 -10.1157 2.00000
86 -10.0510 2.00000
87 -10.0145 2.00000
88 -9.9792 2.00000
89 -9.9359 2.00000
90 -9.8857 2.00000
91 -9.8776 2.00000
92 -9.8463 2.00000
93 -9.7997 2.00000
94 -9.7351 2.00000
95 -9.7182 2.00000
96 -9.6865 2.00000
97 -9.6426 2.00000
98 -9.6108 2.00000
99 -9.5681 2.00000
100 -9.5471 2.00000
101 -9.4895 2.00000
102 -9.4488 2.00000
103 -9.4099 2.00000
104 -9.3403 2.00000
105 -9.3320 2.00000
106 -9.2989 2.00000
107 -9.2290 2.00000
108 -9.2170 2.00000
109 -9.1633 2.00000
110 -9.1173 2.00000
111 -9.1013 2.00000
112 -9.0680 2.00000
113 -9.0301 2.00000
114 -8.9906 2.00000
115 -8.9364 2.00000
116 -8.8989 2.00000
117 -8.8392 2.00000
118 -8.8343 2.00000
119 -8.7715 2.00000
120 -8.7592 2.00000
121 -8.6775 2.00000
122 -8.6367 2.00000
123 -8.6244 2.00000
124 -8.6012 2.00000
125 -8.5509 2.00000
126 -8.5283 2.00000
127 -8.5009 2.00000
128 -8.4674 2.00000
129 -8.4333 2.00000
130 -8.3941 2.00000
131 -8.3560 2.00000
132 -8.3009 2.00000
133 -8.2783 2.00000
134 -8.2534 2.00000
135 -8.1835 2.00000
136 -8.1677 2.00000
137 -8.1342 2.00000
138 -8.0968 2.00000
139 -8.0412 2.00000
140 -8.0200 2.00000
141 -8.0059 2.00000
142 -7.9866 2.00000
143 -7.9448 2.00000
144 -7.9318 2.00000
145 -7.9186 2.00000
146 -7.8358 2.00000
147 -7.7909 2.00000
148 -7.7324 2.00000
149 -7.7095 2.00000
150 -7.6588 2.00000
151 -7.6150 2.00000
152 -7.5650 2.00000
153 -7.5390 2.00000
154 -7.4596 2.00000
155 -7.4454 2.00000
156 -7.4221 2.00000
157 -7.3916 2.00000
158 -7.3852 2.00000
159 -7.3144 2.00000
160 -7.2978 2.00000
161 -7.2574 2.00000
162 -7.2300 2.00000
163 -7.1676 2.00000
164 -7.1662 2.00000
165 -7.1372 2.00000
166 -7.1038 2.00000
167 -7.0968 2.00000
168 -7.0688 2.00000
169 -7.0338 2.00000
170 -7.0134 2.00000
171 -6.9835 2.00000
172 -6.9695 2.00000
173 -6.9147 2.00000
174 -6.8410 2.00000
175 -6.8391 2.00000
176 -6.8238 2.00000
177 -6.8165 2.00000
178 -6.7707 2.00000
179 -6.7387 2.00000
180 -6.7012 2.00000
181 -6.6421 2.00000
182 -6.6241 2.00000
183 -6.5861 2.00000
184 -6.5752 2.00000
185 -6.5098 2.00000
186 -6.4773 2.00000
187 -6.4486 2.00000
188 -6.4160 2.00000
189 -6.3810 2.00000
190 -6.3547 2.00000
191 -6.3322 2.00000
192 -6.3059 2.00000
193 -6.2818 2.00000
194 -6.2511 2.00000
195 -6.2012 2.00000
196 -6.1638 2.00000
197 -6.1439 2.00000
198 -6.0988 2.00000
199 -6.0795 2.00000
200 -6.0654 2.00000
201 -6.0425 2.00000
202 -6.0350 2.00000
203 -5.9559 2.00000
204 -5.9302 2.00000
205 -5.9199 2.00000
206 -5.8941 2.00000
207 -5.8539 2.00000
208 -5.8319 2.00000
209 -5.8292 2.00000
210 -5.7896 2.00000
211 -5.7384 2.00000
212 -5.7151 2.00000
213 -5.6843 2.00000
214 -5.6310 2.00000
215 -5.5794 2.00000
216 -5.5687 2.00000
217 -5.5160 2.00000
218 -5.4967 2.00000
219 -5.4640 2.00000
220 -5.4069 2.00000
221 -5.3618 2.00000
222 -5.3055 2.00000
223 -5.2222 2.00000
224 -5.1862 2.00000
225 -5.1062 2.00000
226 -5.0700 2.00000
227 -4.9608 2.00000
228 -4.8609 2.00000
229 -4.7722 2.00000
230 -4.7422 2.00000
231 -4.7130 2.00000
232 -4.6982 2.00000
233 -4.5784 2.00000
234 -4.5385 2.00000
235 -4.5052 2.00000
236 -4.4657 2.00000
237 -4.4433 2.00000
238 -4.4055 2.00000
239 -4.3945 2.00000
240 -4.3777 2.00000
241 -4.3658 2.00000
242 -4.3308 2.00000
243 -4.3029 2.00000
244 -4.2468 2.00000
245 -4.1873 2.00000
246 -4.1707 2.00000
247 -4.1391 2.00000
248 -4.1060 2.00000
249 -4.0805 2.00000
250 -3.9812 2.00000
251 -3.9641 2.00000
252 -3.9147 2.00000
253 -3.8149 2.00000
254 -3.7450 2.00000
255 -3.7341 2.00000
256 -3.7028 2.00000
257 -3.6793 2.00000
258 -3.6152 2.00000
259 -3.5770 2.00000
260 -3.4563 2.00000
261 -3.3884 2.00000
262 -3.3298 2.00000
263 -3.2476 2.00000
264 -3.2087 2.00000
265 -3.0658 2.00000
266 -3.0036 2.00000
267 -2.9791 2.00000
268 -2.8617 2.00000
269 -2.8454 2.00000
270 -2.7801 2.00000
271 -2.7399 2.00002
272 -2.6932 2.00006
273 -2.6756 2.00011
274 -2.6442 2.00026
275 -2.6240 2.00045
276 -2.6036 2.00076
277 -2.5519 2.00257
278 -2.5101 2.00614
279 -2.4468 2.01869
280 -2.4340 2.02265
281 -2.4188 2.02802
282 -2.3957 2.03751
283 -2.3607 2.05345
284 -2.3472 2.05938
285 -2.3315 2.06533
286 -2.2731 2.06339
287 -2.1186 1.49741
288 -2.0970 1.33433
289 -2.0467 0.91635
290 -2.0281 0.76156
291 -1.9794 0.39704
292 -1.9096 0.05698
293 -1.8961 0.01846
294 -1.8500 -0.05644
295 -1.7110 -0.03467
296 -1.5847 -0.00424
297 -1.5514 -0.00206
298 -1.5109 -0.00078
299 -1.4275 -0.00008
300 -1.3113 -0.00000
301 -1.3038 -0.00000
302 -1.2810 -0.00000
303 -1.2112 -0.00000
304 -1.0914 -0.00000
305 -1.0702 -0.00000
306 -1.0420 -0.00000
307 -0.9667 -0.00000
308 -0.9369 -0.00000
309 -0.9275 -0.00000
310 -0.8136 -0.00000
311 -0.7699 -0.00000
312 -0.6966 -0.00000
313 -0.6405 -0.00000
314 -0.5799 -0.00000
315 -0.5666 -0.00000
316 -0.4235 -0.00000
317 -0.3977 -0.00000
318 -0.3778 -0.00000
319 -0.3100 -0.00000
320 -0.2540 -0.00000
321 -0.2169 -0.00000
322 -0.1954 -0.00000
323 -0.1504 -0.00000
324 -0.1056 -0.00000
325 -0.0187 -0.00000
326 0.0622 -0.00000
327 0.0967 -0.00000
328 0.1287 -0.00000
329 0.1531 -0.00000
330 0.1832 -0.00000
331 0.2098 -0.00000
332 0.3172 -0.00000
333 0.3584 -0.00000
334 0.4217 -0.00000
335 0.4423 -0.00000
336 0.4780 -0.00000
337 0.5018 -0.00000
338 0.5523 -0.00000
339 0.5534 -0.00000
340 0.5921 -0.00000
341 0.6799 -0.00000
342 0.6951 -0.00000
343 0.7045 -0.00000
344 0.7323 -0.00000
345 0.7723 -0.00000
346 0.8199 -0.00000
347 0.8418 -0.00000
348 0.8790 -0.00000
349 0.9101 -0.00000
350 0.9645 -0.00000
351 1.0097 -0.00000
352 1.0171 -0.00000
353 1.0522 -0.00000
354 1.0742 -0.00000
355 1.0999 -0.00000
356 1.1777 -0.00000
357 1.1871 -0.00000
358 1.2183 -0.00000
359 1.3117 -0.00000
360 1.3233 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3486 2.00000
2 -23.8359 2.00000
3 -23.7725 2.00000
4 -23.7320 2.00000
5 -23.6739 2.00000
6 -23.6295 2.00000
7 -23.5456 2.00000
8 -23.5023 2.00000
9 -23.4254 2.00000
10 -23.3430 2.00000
11 -23.2288 2.00000
12 -23.1682 2.00000
13 -23.0809 2.00000
14 -23.0484 2.00000
15 -22.9762 2.00000
16 -22.7731 2.00000
17 -22.5109 2.00000
18 -22.4699 2.00000
19 -22.4094 2.00000
20 -22.3834 2.00000
21 -22.2906 2.00000
22 -22.2458 2.00000
23 -22.1657 2.00000
24 -22.0555 2.00000
25 -22.0302 2.00000
26 -21.8844 2.00000
27 -21.7334 2.00000
28 -21.6735 2.00000
29 -21.6426 2.00000
30 -21.6276 2.00000
31 -21.5223 2.00000
32 -21.3643 2.00000
33 -21.2861 2.00000
34 -21.0961 2.00000
35 -20.9563 2.00000
36 -20.9261 2.00000
37 -20.8056 2.00000
38 -16.9275 2.00000
39 -14.8752 2.00000
40 -14.4241 2.00000
41 -13.1883 2.00000
42 -13.0498 2.00000
43 -12.9552 2.00000
44 -12.8835 2.00000
45 -12.8402 2.00000
46 -12.6721 2.00000
47 -12.6076 2.00000
48 -12.4991 2.00000
49 -12.4011 2.00000
50 -12.2677 2.00000
51 -12.2307 2.00000
52 -12.1615 2.00000
53 -12.0954 2.00000
54 -12.0550 2.00000
55 -11.9819 2.00000
56 -11.8931 2.00000
57 -11.8319 2.00000
58 -11.7580 2.00000
59 -11.7116 2.00000
60 -11.6846 2.00000
61 -11.6189 2.00000
62 -11.5710 2.00000
63 -11.4851 2.00000
64 -11.4580 2.00000
65 -11.3542 2.00000
66 -11.2976 2.00000
67 -11.2742 2.00000
68 -11.2352 2.00000
69 -11.1793 2.00000
70 -11.1407 2.00000
71 -11.0954 2.00000
72 -10.9777 2.00000
73 -10.8428 2.00000
74 -10.7447 2.00000
75 -10.6754 2.00000
76 -10.6501 2.00000
77 -10.5906 2.00000
78 -10.5244 2.00000
79 -10.4579 2.00000
80 -10.3786 2.00000
81 -10.2939 2.00000
82 -10.2452 2.00000
83 -10.2253 2.00000
84 -10.1721 2.00000
85 -10.1013 2.00000
86 -10.0932 2.00000
87 -10.0375 2.00000
88 -10.0130 2.00000
89 -9.9700 2.00000
90 -9.9230 2.00000
91 -9.8873 2.00000
92 -9.8688 2.00000
93 -9.8094 2.00000
94 -9.7918 2.00000
95 -9.7635 2.00000
96 -9.7152 2.00000
97 -9.6688 2.00000
98 -9.6327 2.00000
99 -9.5823 2.00000
100 -9.5313 2.00000
101 -9.5114 2.00000
102 -9.4878 2.00000
103 -9.3999 2.00000
104 -9.3661 2.00000
105 -9.2902 2.00000
106 -9.2701 2.00000
107 -9.2357 2.00000
108 -9.2146 2.00000
109 -9.1774 2.00000
110 -9.1441 2.00000
111 -9.0960 2.00000
112 -9.0706 2.00000
113 -9.0601 2.00000
114 -9.0034 2.00000
115 -8.9416 2.00000
116 -8.9109 2.00000
117 -8.8699 2.00000
118 -8.8064 2.00000
119 -8.7665 2.00000
120 -8.7389 2.00000
121 -8.6863 2.00000
122 -8.6520 2.00000
123 -8.6281 2.00000
124 -8.6143 2.00000
125 -8.5587 2.00000
126 -8.5117 2.00000
127 -8.4462 2.00000
128 -8.4243 2.00000
129 -8.4169 2.00000
130 -8.3696 2.00000
131 -8.3065 2.00000
132 -8.2586 2.00000
133 -8.2225 2.00000
134 -8.1852 2.00000
135 -8.1599 2.00000
136 -8.1150 2.00000
137 -8.0926 2.00000
138 -8.0568 2.00000
139 -8.0443 2.00000
140 -8.0168 2.00000
141 -7.9551 2.00000
142 -7.9261 2.00000
143 -7.8911 2.00000
144 -7.8635 2.00000
145 -7.8308 2.00000
146 -7.8042 2.00000
147 -7.7814 2.00000
148 -7.7180 2.00000
149 -7.6615 2.00000
150 -7.6311 2.00000
151 -7.5898 2.00000
152 -7.5650 2.00000
153 -7.4954 2.00000
154 -7.4854 2.00000
155 -7.4561 2.00000
156 -7.4458 2.00000
157 -7.4240 2.00000
158 -7.3681 2.00000
159 -7.3443 2.00000
160 -7.3020 2.00000
161 -7.2650 2.00000
162 -7.2481 2.00000
163 -7.2187 2.00000
164 -7.2087 2.00000
165 -7.1623 2.00000
166 -7.1479 2.00000
167 -7.1159 2.00000
168 -7.0872 2.00000
169 -7.0702 2.00000
170 -7.0425 2.00000
171 -6.9722 2.00000
172 -6.9543 2.00000
173 -6.9191 2.00000
174 -6.8642 2.00000
175 -6.8404 2.00000
176 -6.8239 2.00000
177 -6.8211 2.00000
178 -6.8164 2.00000
179 -6.7683 2.00000
180 -6.7214 2.00000
181 -6.6929 2.00000
182 -6.6525 2.00000
183 -6.6329 2.00000
184 -6.5769 2.00000
185 -6.5510 2.00000
186 -6.5302 2.00000
187 -6.4866 2.00000
188 -6.4480 2.00000
189 -6.4033 2.00000
190 -6.3961 2.00000
191 -6.3586 2.00000
192 -6.3370 2.00000
193 -6.2990 2.00000
194 -6.2673 2.00000
195 -6.2541 2.00000
196 -6.1846 2.00000
197 -6.1675 2.00000
198 -6.1364 2.00000
199 -6.1209 2.00000
200 -6.0879 2.00000
201 -6.0638 2.00000
202 -6.0061 2.00000
203 -5.9893 2.00000
204 -5.9522 2.00000
205 -5.9230 2.00000
206 -5.8771 2.00000
207 -5.8587 2.00000
208 -5.8073 2.00000
209 -5.7681 2.00000
210 -5.7363 2.00000
211 -5.7105 2.00000
212 -5.6603 2.00000
213 -5.6168 2.00000
214 -5.5782 2.00000
215 -5.5507 2.00000
216 -5.5420 2.00000
217 -5.4855 2.00000
218 -5.4352 2.00000
219 -5.4232 2.00000
220 -5.3409 2.00000
221 -5.2747 2.00000
222 -5.2514 2.00000
223 -5.1598 2.00000
224 -5.1137 2.00000
225 -5.0631 2.00000
226 -5.0599 2.00000
227 -5.0143 2.00000
228 -4.9827 2.00000
229 -4.9304 2.00000
230 -4.8748 2.00000
231 -4.8334 2.00000
232 -4.7786 2.00000
233 -4.7012 2.00000
234 -4.6758 2.00000
235 -4.6438 2.00000
236 -4.6125 2.00000
237 -4.5671 2.00000
238 -4.5114 2.00000
239 -4.4661 2.00000
240 -4.4306 2.00000
241 -4.3598 2.00000
242 -4.2931 2.00000
243 -4.2427 2.00000
244 -4.2034 2.00000
245 -4.1145 2.00000
246 -4.0834 2.00000
247 -3.9790 2.00000
248 -3.9606 2.00000
249 -3.9254 2.00000
250 -3.8878 2.00000
251 -3.8306 2.00000
252 -3.8201 2.00000
253 -3.7700 2.00000
254 -3.7469 2.00000
255 -3.6743 2.00000
256 -3.6526 2.00000
257 -3.5830 2.00000
258 -3.5135 2.00000
259 -3.4680 2.00000
260 -3.4016 2.00000
261 -3.3654 2.00000
262 -3.3565 2.00000
263 -3.2927 2.00000
264 -3.2123 2.00000
265 -3.1807 2.00000
266 -3.0629 2.00000
267 -2.9415 2.00000
268 -2.8932 2.00000
269 -2.8827 2.00000
270 -2.8502 2.00000
271 -2.8047 2.00000
272 -2.7534 2.00001
273 -2.6926 2.00007
274 -2.6243 2.00045
275 -2.6025 2.00078
276 -2.5730 2.00159
277 -2.5189 2.00516
278 -2.5078 2.00643
279 -2.4737 2.01202
280 -2.4390 2.02104
281 -2.3864 2.04166
282 -2.3568 2.05523
283 -2.3181 2.06904
284 -2.2542 2.04764
285 -2.2449 2.03581
286 -2.2195 1.98715
287 -2.1827 1.86640
288 -2.1330 1.59730
289 -2.1071 1.41216
290 -2.0199 0.69461
291 -1.9492 0.22015
292 -1.9039 0.03965
293 -1.8680 -0.03639
294 -1.8236 -0.06974
295 -1.7698 -0.06091
296 -1.6402 -0.01214
297 -1.5942 -0.00514
298 -1.5778 -0.00367
299 -1.5030 -0.00064
300 -1.4233 -0.00007
301 -1.3917 -0.00003
302 -1.2811 -0.00000
303 -1.2311 -0.00000
304 -1.1953 -0.00000
305 -1.1294 -0.00000
306 -1.0705 -0.00000
307 -1.0498 -0.00000
308 -0.8863 -0.00000
309 -0.8323 -0.00000
310 -0.7600 -0.00000
311 -0.7204 -0.00000
312 -0.6340 -0.00000
313 -0.5708 -0.00000
314 -0.5366 -0.00000
315 -0.5232 -0.00000
316 -0.4268 -0.00000
317 -0.3688 -0.00000
318 -0.3150 -0.00000
319 -0.2533 -0.00000
320 -0.2288 -0.00000
321 -0.1921 -0.00000
322 -0.1095 -0.00000
323 -0.0811 -0.00000
324 -0.0171 -0.00000
325 0.0404 -0.00000
326 0.0581 -0.00000
327 0.0945 -0.00000
328 0.1147 -0.00000
329 0.1580 -0.00000
330 0.1921 -0.00000
331 0.2351 -0.00000
332 0.2714 -0.00000
333 0.2893 -0.00000
334 0.3599 -0.00000
335 0.4092 -0.00000
336 0.4614 -0.00000
337 0.4840 -0.00000
338 0.5164 -0.00000
339 0.5742 -0.00000
340 0.6064 -0.00000
341 0.6616 -0.00000
342 0.6763 -0.00000
343 0.7342 -0.00000
344 0.7536 -0.00000
345 0.7808 -0.00000
346 0.8076 -0.00000
347 0.8688 -0.00000
348 0.9524 -0.00000
349 0.9876 -0.00000
350 1.0023 -0.00000
351 1.0428 -0.00000
352 1.0690 -0.00000
353 1.0864 -0.00000
354 1.1165 -0.00000
355 1.1480 -0.00000
356 1.1636 -0.00000
357 1.2031 -0.00000
358 1.2280 -0.00000
359 1.2599 -0.00000
360 1.2912 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3490 2.00000
2 -23.8361 2.00000
3 -23.7734 2.00000
4 -23.7343 2.00000
5 -23.6637 2.00000
6 -23.6343 2.00000
7 -23.5410 2.00000
8 -23.5023 2.00000
9 -23.4285 2.00000
10 -23.3383 2.00000
11 -23.2445 2.00000
12 -23.1827 2.00000
13 -23.0610 2.00000
14 -23.0294 2.00000
15 -22.9933 2.00000
16 -22.7742 2.00000
17 -22.5046 2.00000
18 -22.4651 2.00000
19 -22.4093 2.00000
20 -22.3915 2.00000
21 -22.3026 2.00000
22 -22.2395 2.00000
23 -22.1622 2.00000
24 -22.0556 2.00000
25 -22.0306 2.00000
26 -21.8816 2.00000
27 -21.7334 2.00000
28 -21.6736 2.00000
29 -21.6389 2.00000
30 -21.6315 2.00000
31 -21.5242 2.00000
32 -21.3643 2.00000
33 -21.2860 2.00000
34 -21.0960 2.00000
35 -20.9563 2.00000
36 -20.9262 2.00000
37 -20.8055 2.00000
38 -16.9275 2.00000
39 -14.8752 2.00000
40 -14.4241 2.00000
41 -13.2503 2.00000
42 -13.1252 2.00000
43 -12.9525 2.00000
44 -12.7512 2.00000
45 -12.6387 2.00000
46 -12.5907 2.00000
47 -12.5480 2.00000
48 -12.4721 2.00000
49 -12.4256 2.00000
50 -12.4027 2.00000
51 -12.3469 2.00000
52 -12.2973 2.00000
53 -12.1785 2.00000
54 -12.1406 2.00000
55 -11.9320 2.00000
56 -11.8635 2.00000
57 -11.8170 2.00000
58 -11.7850 2.00000
59 -11.7173 2.00000
60 -11.6730 2.00000
61 -11.6464 2.00000
62 -11.5384 2.00000
63 -11.5186 2.00000
64 -11.4385 2.00000
65 -11.3477 2.00000
66 -11.3148 2.00000
67 -11.2192 2.00000
68 -11.1982 2.00000
69 -11.1297 2.00000
70 -11.0858 2.00000
71 -11.0335 2.00000
72 -10.9580 2.00000
73 -10.9177 2.00000
74 -10.7806 2.00000
75 -10.7129 2.00000
76 -10.6330 2.00000
77 -10.5729 2.00000
78 -10.5341 2.00000
79 -10.4581 2.00000
80 -10.3728 2.00000
81 -10.3555 2.00000
82 -10.2991 2.00000
83 -10.2417 2.00000
84 -10.1789 2.00000
85 -10.1233 2.00000
86 -10.0751 2.00000
87 -10.0141 2.00000
88 -9.9969 2.00000
89 -9.9621 2.00000
90 -9.9022 2.00000
91 -9.8780 2.00000
92 -9.8628 2.00000
93 -9.7975 2.00000
94 -9.7428 2.00000
95 -9.7185 2.00000
96 -9.6976 2.00000
97 -9.6419 2.00000
98 -9.6039 2.00000
99 -9.5496 2.00000
100 -9.5018 2.00000
101 -9.4828 2.00000
102 -9.4336 2.00000
103 -9.3704 2.00000
104 -9.3535 2.00000
105 -9.3305 2.00000
106 -9.2865 2.00000
107 -9.2432 2.00000
108 -9.2170 2.00000
109 -9.1674 2.00000
110 -9.1156 2.00000
111 -9.0899 2.00000
112 -9.0575 2.00000
113 -9.0320 2.00000
114 -9.0026 2.00000
115 -8.9218 2.00000
116 -8.8963 2.00000
117 -8.8456 2.00000
118 -8.8275 2.00000
119 -8.7579 2.00000
120 -8.7456 2.00000
121 -8.6699 2.00000
122 -8.6446 2.00000
123 -8.6242 2.00000
124 -8.6124 2.00000
125 -8.5716 2.00000
126 -8.5362 2.00000
127 -8.5023 2.00000
128 -8.4792 2.00000
129 -8.4219 2.00000
130 -8.3972 2.00000
131 -8.3622 2.00000
132 -8.3271 2.00000
133 -8.2738 2.00000
134 -8.2349 2.00000
135 -8.1967 2.00000
136 -8.1807 2.00000
137 -8.1422 2.00000
138 -8.1088 2.00000
139 -8.0621 2.00000
140 -8.0292 2.00000
141 -8.0040 2.00000
142 -7.9542 2.00000
143 -7.9264 2.00000
144 -7.9164 2.00000
145 -7.8922 2.00000
146 -7.8255 2.00000
147 -7.8069 2.00000
148 -7.7531 2.00000
149 -7.6923 2.00000
150 -7.6485 2.00000
151 -7.6206 2.00000
152 -7.5848 2.00000
153 -7.5423 2.00000
154 -7.4668 2.00000
155 -7.4397 2.00000
156 -7.4227 2.00000
157 -7.3926 2.00000
158 -7.3624 2.00000
159 -7.3052 2.00000
160 -7.2969 2.00000
161 -7.2548 2.00000
162 -7.2073 2.00000
163 -7.1830 2.00000
164 -7.1655 2.00000
165 -7.1553 2.00000
166 -7.1044 2.00000
167 -7.0845 2.00000
168 -7.0753 2.00000
169 -7.0332 2.00000
170 -7.0190 2.00000
171 -6.9853 2.00000
172 -6.9308 2.00000
173 -6.8762 2.00000
174 -6.8708 2.00000
175 -6.8404 2.00000
176 -6.8238 2.00000
177 -6.8165 2.00000
178 -6.8014 2.00000
179 -6.7402 2.00000
180 -6.7061 2.00000
181 -6.6596 2.00000
182 -6.6411 2.00000
183 -6.6012 2.00000
184 -6.5675 2.00000
185 -6.5188 2.00000
186 -6.4932 2.00000
187 -6.4421 2.00000
188 -6.4199 2.00000
189 -6.3902 2.00000
190 -6.3426 2.00000
191 -6.3307 2.00000
192 -6.3123 2.00000
193 -6.2698 2.00000
194 -6.2433 2.00000
195 -6.1910 2.00000
196 -6.1729 2.00000
197 -6.1536 2.00000
198 -6.1173 2.00000
199 -6.0908 2.00000
200 -6.0705 2.00000
201 -6.0450 2.00000
202 -6.0300 2.00000
203 -5.9970 2.00000
204 -5.9539 2.00000
205 -5.9187 2.00000
206 -5.8920 2.00000
207 -5.8635 2.00000
208 -5.8204 2.00000
209 -5.8076 2.00000
210 -5.7879 2.00000
211 -5.7459 2.00000
212 -5.7138 2.00000
213 -5.6604 2.00000
214 -5.6392 2.00000
215 -5.5932 2.00000
216 -5.5656 2.00000
217 -5.5342 2.00000
218 -5.4881 2.00000
219 -5.4806 2.00000
220 -5.4370 2.00000
221 -5.3567 2.00000
222 -5.2638 2.00000
223 -5.1715 2.00000
224 -5.0774 2.00000
225 -5.0640 2.00000
226 -4.9963 2.00000
227 -4.8534 2.00000
228 -4.8202 2.00000
229 -4.7525 2.00000
230 -4.7176 2.00000
231 -4.6807 2.00000
232 -4.6610 2.00000
233 -4.6266 2.00000
234 -4.5723 2.00000
235 -4.5324 2.00000
236 -4.5122 2.00000
237 -4.4971 2.00000
238 -4.4616 2.00000
239 -4.4184 2.00000
240 -4.3984 2.00000
241 -4.3705 2.00000
242 -4.3398 2.00000
243 -4.3024 2.00000
244 -4.2507 2.00000
245 -4.2413 2.00000
246 -4.2064 2.00000
247 -4.1663 2.00000
248 -4.1370 2.00000
249 -4.1103 2.00000
250 -4.0362 2.00000
251 -3.9954 2.00000
252 -3.9484 2.00000
253 -3.9374 2.00000
254 -3.7909 2.00000
255 -3.7072 2.00000
256 -3.6568 2.00000
257 -3.5649 2.00000
258 -3.5215 2.00000
259 -3.4751 2.00000
260 -3.4350 2.00000
261 -3.3922 2.00000
262 -3.3286 2.00000
263 -3.2676 2.00000
264 -3.2488 2.00000
265 -3.1539 2.00000
266 -2.9755 2.00000
267 -2.9191 2.00000
268 -2.8602 2.00000
269 -2.8150 2.00000
270 -2.7643 2.00001
271 -2.7335 2.00002
272 -2.6963 2.00006
273 -2.6768 2.00010
274 -2.6286 2.00040
275 -2.6007 2.00082
276 -2.5644 2.00194
277 -2.5316 2.00398
278 -2.5017 2.00723
279 -2.4866 2.00957
280 -2.4633 2.01433
281 -2.4301 2.02396
282 -2.4208 2.02728
283 -2.3714 2.04853
284 -2.3515 2.05754
285 -2.3272 2.06670
286 -2.2972 2.07076
287 -2.2801 2.06681
288 -2.2323 2.01485
289 -2.1448 1.67189
290 -1.9613 0.28573
291 -1.9103 0.05911
292 -1.8390 -0.06403
293 -1.7659 -0.05933
294 -1.7095 -0.03406
295 -1.6582 -0.01640
296 -1.5956 -0.00529
297 -1.5593 -0.00246
298 -1.5018 -0.00062
299 -1.4121 -0.00005
300 -1.3662 -0.00001
301 -1.3030 -0.00000
302 -1.2223 -0.00000
303 -1.1485 -0.00000
304 -1.0981 -0.00000
305 -1.0869 -0.00000
306 -1.0127 -0.00000
307 -0.9708 -0.00000
308 -0.9274 -0.00000
309 -0.8847 -0.00000
310 -0.8429 -0.00000
311 -0.7807 -0.00000
312 -0.7405 -0.00000
313 -0.7053 -0.00000
314 -0.5941 -0.00000
315 -0.5527 -0.00000
316 -0.4803 -0.00000
317 -0.4139 -0.00000
318 -0.3724 -0.00000
319 -0.3458 -0.00000
320 -0.2660 -0.00000
321 -0.2374 -0.00000
322 -0.2014 -0.00000
323 -0.1571 -0.00000
324 -0.0745 -0.00000
325 0.0247 -0.00000
326 0.0637 -0.00000
327 0.1038 -0.00000
328 0.1588 -0.00000
329 0.2055 -0.00000
330 0.2255 -0.00000
331 0.2400 -0.00000
332 0.2806 -0.00000
333 0.3313 -0.00000
334 0.3659 -0.00000
335 0.3845 -0.00000
336 0.4333 -0.00000
337 0.4725 -0.00000
338 0.5029 -0.00000
339 0.5433 -0.00000
340 0.5817 -0.00000
341 0.6274 -0.00000
342 0.6536 -0.00000
343 0.6766 -0.00000
344 0.7299 -0.00000
345 0.7535 -0.00000
346 0.7997 -0.00000
347 0.8761 -0.00000
348 0.9186 -0.00000
349 0.9730 -0.00000
350 0.9941 -0.00000
351 1.0231 -0.00000
352 1.0510 -0.00000
353 1.0830 -0.00000
354 1.1410 -0.00000
355 1.1667 -0.00000
356 1.1829 -0.00000
357 1.2150 -0.00000
358 1.2308 -0.00000
359 1.2533 -0.00000
360 1.3047 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3486 2.00000
2 -23.8351 2.00000
3 -23.7752 2.00000
4 -23.7288 2.00000
5 -23.6776 2.00000
6 -23.6295 2.00000
7 -23.5399 2.00000
8 -23.5001 2.00000
9 -23.4327 2.00000
10 -23.3408 2.00000
11 -23.2313 2.00000
12 -23.1698 2.00000
13 -23.0808 2.00000
14 -23.0366 2.00000
15 -22.9843 2.00000
16 -22.7733 2.00000
17 -22.5092 2.00000
18 -22.4712 2.00000
19 -22.4094 2.00000
20 -22.3846 2.00000
21 -22.2900 2.00000
22 -22.2451 2.00000
23 -22.1658 2.00000
24 -22.0556 2.00000
25 -22.0303 2.00000
26 -21.8843 2.00000
27 -21.7333 2.00000
28 -21.6735 2.00000
29 -21.6426 2.00000
30 -21.6276 2.00000
31 -21.5223 2.00000
32 -21.3643 2.00000
33 -21.2860 2.00000
34 -21.0961 2.00000
35 -20.9562 2.00000
36 -20.9261 2.00000
37 -20.8056 2.00000
38 -16.9275 2.00000
39 -14.8752 2.00000
40 -14.4241 2.00000
41 -13.1775 2.00000
42 -13.0706 2.00000
43 -12.9749 2.00000
44 -12.8764 2.00000
45 -12.7563 2.00000
46 -12.7228 2.00000
47 -12.6342 2.00000
48 -12.5164 2.00000
49 -12.3477 2.00000
50 -12.2904 2.00000
51 -12.2196 2.00000
52 -12.1747 2.00000
53 -12.1092 2.00000
54 -12.0106 2.00000
55 -11.9764 2.00000
56 -11.9085 2.00000
57 -11.8288 2.00000
58 -11.7420 2.00000
59 -11.7221 2.00000
60 -11.6670 2.00000
61 -11.5972 2.00000
62 -11.5786 2.00000
63 -11.5605 2.00000
64 -11.4831 2.00000
65 -11.4156 2.00000
66 -11.3565 2.00000
67 -11.2557 2.00000
68 -11.1800 2.00000
69 -11.1603 2.00000
70 -11.1163 2.00000
71 -10.9887 2.00000
72 -10.9107 2.00000
73 -10.8550 2.00000
74 -10.8009 2.00000
75 -10.7174 2.00000
76 -10.6416 2.00000
77 -10.5972 2.00000
78 -10.5260 2.00000
79 -10.4435 2.00000
80 -10.3652 2.00000
81 -10.3041 2.00000
82 -10.2821 2.00000
83 -10.2078 2.00000
84 -10.1830 2.00000
85 -10.1224 2.00000
86 -10.0969 2.00000
87 -10.0550 2.00000
88 -10.0025 2.00000
89 -9.9728 2.00000
90 -9.9535 2.00000
91 -9.8999 2.00000
92 -9.8554 2.00000
93 -9.8220 2.00000
94 -9.7913 2.00000
95 -9.7389 2.00000
96 -9.7053 2.00000
97 -9.6768 2.00000
98 -9.6029 2.00000
99 -9.5773 2.00000
100 -9.5525 2.00000
101 -9.4762 2.00000
102 -9.4673 2.00000
103 -9.4199 2.00000
104 -9.3728 2.00000
105 -9.2953 2.00000
106 -9.2843 2.00000
107 -9.2359 2.00000
108 -9.2047 2.00000
109 -9.1585 2.00000
110 -9.1308 2.00000
111 -9.0984 2.00000
112 -9.0783 2.00000
113 -9.0295 2.00000
114 -9.0124 2.00000
115 -8.9765 2.00000
116 -8.9034 2.00000
117 -8.8706 2.00000
118 -8.8189 2.00000
119 -8.7651 2.00000
120 -8.7234 2.00000
121 -8.6753 2.00000
122 -8.6518 2.00000
123 -8.6254 2.00000
124 -8.5835 2.00000
125 -8.5481 2.00000
126 -8.5125 2.00000
127 -8.4704 2.00000
128 -8.4357 2.00000
129 -8.4116 2.00000
130 -8.3770 2.00000
131 -8.3007 2.00000
132 -8.2748 2.00000
133 -8.2320 2.00000
134 -8.2087 2.00000
135 -8.1787 2.00000
136 -8.1190 2.00000
137 -8.0885 2.00000
138 -8.0626 2.00000
139 -8.0184 2.00000
140 -7.9879 2.00000
141 -7.9756 2.00000
142 -7.9478 2.00000
143 -7.8942 2.00000
144 -7.8746 2.00000
145 -7.8373 2.00000
146 -7.7715 2.00000
147 -7.7501 2.00000
148 -7.7063 2.00000
149 -7.6491 2.00000
150 -7.6166 2.00000
151 -7.5884 2.00000
152 -7.5709 2.00000
153 -7.5031 2.00000
154 -7.4784 2.00000
155 -7.4580 2.00000
156 -7.4468 2.00000
157 -7.4167 2.00000
158 -7.3771 2.00000
159 -7.3597 2.00000
160 -7.3315 2.00000
161 -7.2738 2.00000
162 -7.2474 2.00000
163 -7.2366 2.00000
164 -7.1748 2.00000
165 -7.1607 2.00000
166 -7.1432 2.00000
167 -7.1053 2.00000
168 -7.0843 2.00000
169 -7.0551 2.00000
170 -7.0297 2.00000
171 -6.9871 2.00000
172 -6.9337 2.00000
173 -6.9170 2.00000
174 -6.8655 2.00000
175 -6.8404 2.00000
176 -6.8314 2.00000
177 -6.8238 2.00000
178 -6.8164 2.00000
179 -6.7817 2.00000
180 -6.7496 2.00000
181 -6.7323 2.00000
182 -6.6654 2.00000
183 -6.6258 2.00000
184 -6.5890 2.00000
185 -6.5534 2.00000
186 -6.5286 2.00000
187 -6.4890 2.00000
188 -6.4430 2.00000
189 -6.4090 2.00000
190 -6.3942 2.00000
191 -6.3680 2.00000
192 -6.3079 2.00000
193 -6.2917 2.00000
194 -6.2629 2.00000
195 -6.2248 2.00000
196 -6.2018 2.00000
197 -6.1637 2.00000
198 -6.1539 2.00000
199 -6.1149 2.00000
200 -6.0868 2.00000
201 -6.0796 2.00000
202 -6.0099 2.00000
203 -5.9761 2.00000
204 -5.9543 2.00000
205 -5.9223 2.00000
206 -5.8842 2.00000
207 -5.8595 2.00000
208 -5.8098 2.00000
209 -5.7904 2.00000
210 -5.7546 2.00000
211 -5.7198 2.00000
212 -5.6847 2.00000
213 -5.6092 2.00000
214 -5.5770 2.00000
215 -5.5701 2.00000
216 -5.5500 2.00000
217 -5.4822 2.00000
218 -5.4527 2.00000
219 -5.3882 2.00000
220 -5.3277 2.00000
221 -5.2695 2.00000
222 -5.2096 2.00000
223 -5.1386 2.00000
224 -5.1100 2.00000
225 -5.0735 2.00000
226 -5.0492 2.00000
227 -4.9793 2.00000
228 -4.9320 2.00000
229 -4.8892 2.00000
230 -4.8223 2.00000
231 -4.7702 2.00000
232 -4.7469 2.00000
233 -4.7235 2.00000
234 -4.6854 2.00000
235 -4.6193 2.00000
236 -4.5773 2.00000
237 -4.5407 2.00000
238 -4.4974 2.00000
239 -4.4728 2.00000
240 -4.3853 2.00000
241 -4.3638 2.00000
242 -4.3337 2.00000
243 -4.2928 2.00000
244 -4.2105 2.00000
245 -4.1824 2.00000
246 -4.1385 2.00000
247 -4.0972 2.00000
248 -4.0615 2.00000
249 -4.0121 2.00000
250 -3.9722 2.00000
251 -3.8958 2.00000
252 -3.8548 2.00000
253 -3.7568 2.00000
254 -3.7069 2.00000
255 -3.6446 2.00000
256 -3.6101 2.00000
257 -3.5631 2.00000
258 -3.5035 2.00000
259 -3.3970 2.00000
260 -3.3509 2.00000
261 -3.3358 2.00000
262 -3.3170 2.00000
263 -3.2945 2.00000
264 -3.1962 2.00000
265 -3.1735 2.00000
266 -3.0655 2.00000
267 -2.9725 2.00000
268 -2.9493 2.00000
269 -2.8868 2.00000
270 -2.8390 2.00000
271 -2.7754 2.00000
272 -2.6893 2.00007
273 -2.6762 2.00011
274 -2.6416 2.00028
275 -2.6033 2.00077
276 -2.5491 2.00273
277 -2.5397 2.00335
278 -2.5148 2.00560
279 -2.4644 2.01407
280 -2.4460 2.01891
281 -2.4123 2.03057
282 -2.3558 2.05569
283 -2.3371 2.06339
284 -2.3178 2.06911
285 -2.2493 2.04180
286 -2.2060 1.95041
287 -2.1885 1.88975
288 -2.1582 1.74868
289 -2.0706 1.11782
290 -2.0297 0.77458
291 -1.9908 0.47483
292 -1.9493 0.22084
293 -1.8748 -0.02583
294 -1.8274 -0.06880
295 -1.6884 -0.02580
296 -1.6146 -0.00766
297 -1.5776 -0.00365
298 -1.4669 -0.00025
299 -1.4387 -0.00011
300 -1.4061 -0.00004
301 -1.2952 -0.00000
302 -1.2756 -0.00000
303 -1.2542 -0.00000
304 -1.1751 -0.00000
305 -1.1434 -0.00000
306 -1.0808 -0.00000
307 -1.0475 -0.00000
308 -0.9008 -0.00000
309 -0.8684 -0.00000
310 -0.7923 -0.00000
311 -0.7319 -0.00000
312 -0.6829 -0.00000
313 -0.6160 -0.00000
314 -0.5088 -0.00000
315 -0.4746 -0.00000
316 -0.4362 -0.00000
317 -0.4025 -0.00000
318 -0.3377 -0.00000
319 -0.2807 -0.00000
320 -0.2203 -0.00000
321 -0.1690 -0.00000
322 -0.1215 -0.00000
323 -0.0721 -0.00000
324 -0.0474 -0.00000
325 -0.0087 -0.00000
326 0.0713 -0.00000
327 0.1145 -0.00000
328 0.1626 -0.00000
329 0.1952 -0.00000
330 0.2224 -0.00000
331 0.2560 -0.00000
332 0.3071 -0.00000
333 0.3572 -0.00000
334 0.3811 -0.00000
335 0.4107 -0.00000
336 0.4742 -0.00000
337 0.5025 -0.00000
338 0.5170 -0.00000
339 0.5489 -0.00000
340 0.5820 -0.00000
341 0.6144 -0.00000
342 0.6404 -0.00000
343 0.6818 -0.00000
344 0.7068 -0.00000
345 0.7680 -0.00000
346 0.7933 -0.00000
347 0.8381 -0.00000
348 0.8820 -0.00000
349 0.9030 -0.00000
350 0.9508 -0.00000
351 0.9751 -0.00000
352 1.0096 -0.00000
353 1.0457 -0.00000
354 1.0743 -0.00000
355 1.1343 -0.00000
356 1.1560 -0.00000
357 1.1744 -0.00000
358 1.2092 -0.00000
359 1.2540 -0.00000
360 1.3003 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3486 2.00000
2 -23.8352 2.00000
3 -23.7742 2.00000
4 -23.7316 2.00000
5 -23.6733 2.00000
6 -23.6315 2.00000
7 -23.5421 2.00000
8 -23.5004 2.00000
9 -23.4300 2.00000
10 -23.3399 2.00000
11 -23.2341 2.00000
12 -23.1709 2.00000
13 -23.0795 2.00000
14 -23.0322 2.00000
15 -22.9880 2.00000
16 -22.7733 2.00000
17 -22.5086 2.00000
18 -22.4714 2.00000
19 -22.4093 2.00000
20 -22.3856 2.00000
21 -22.2893 2.00000
22 -22.2451 2.00000
23 -22.1659 2.00000
24 -22.0556 2.00000
25 -22.0304 2.00000
26 -21.8843 2.00000
27 -21.7334 2.00000
28 -21.6735 2.00000
29 -21.6426 2.00000
30 -21.6276 2.00000
31 -21.5223 2.00000
32 -21.3643 2.00000
33 -21.2860 2.00000
34 -21.0961 2.00000
35 -20.9563 2.00000
36 -20.9262 2.00000
37 -20.8056 2.00000
38 -16.9275 2.00000
39 -14.8752 2.00000
40 -14.4241 2.00000
41 -13.1883 2.00000
42 -13.0261 2.00000
43 -12.9818 2.00000
44 -12.9061 2.00000
45 -12.8198 2.00000
46 -12.6945 2.00000
47 -12.5520 2.00000
48 -12.5050 2.00000
49 -12.4170 2.00000
50 -12.2834 2.00000
51 -12.2280 2.00000
52 -12.1880 2.00000
53 -12.0831 2.00000
54 -12.0173 2.00000
55 -11.9313 2.00000
56 -11.9108 2.00000
57 -11.8486 2.00000
58 -11.7876 2.00000
59 -11.7143 2.00000
60 -11.6802 2.00000
61 -11.6071 2.00000
62 -11.5863 2.00000
63 -11.5106 2.00000
64 -11.4415 2.00000
65 -11.3862 2.00000
66 -11.3588 2.00000
67 -11.2762 2.00000
68 -11.2224 2.00000
69 -11.1937 2.00000
70 -11.1359 2.00000
71 -11.0289 2.00000
72 -10.9187 2.00000
73 -10.7728 2.00000
74 -10.7208 2.00000
75 -10.6845 2.00000
76 -10.6071 2.00000
77 -10.5806 2.00000
78 -10.5638 2.00000
79 -10.4765 2.00000
80 -10.4064 2.00000
81 -10.3645 2.00000
82 -10.2887 2.00000
83 -10.2235 2.00000
84 -10.1951 2.00000
85 -10.1400 2.00000
86 -10.1059 2.00000
87 -10.0398 2.00000
88 -10.0102 2.00000
89 -9.9898 2.00000
90 -9.9275 2.00000
91 -9.8733 2.00000
92 -9.8374 2.00000
93 -9.8073 2.00000
94 -9.7913 2.00000
95 -9.7273 2.00000
96 -9.7000 2.00000
97 -9.6703 2.00000
98 -9.6068 2.00000
99 -9.5658 2.00000
100 -9.5275 2.00000
101 -9.5069 2.00000
102 -9.4618 2.00000
103 -9.4056 2.00000
104 -9.3627 2.00000
105 -9.3026 2.00000
106 -9.2789 2.00000
107 -9.2449 2.00000
108 -9.2105 2.00000
109 -9.1990 2.00000
110 -9.1461 2.00000
111 -9.0926 2.00000
112 -9.0801 2.00000
113 -9.0168 2.00000
114 -8.9877 2.00000
115 -8.9359 2.00000
116 -8.9001 2.00000
117 -8.8781 2.00000
118 -8.8233 2.00000
119 -8.7976 2.00000
120 -8.7592 2.00000
121 -8.6840 2.00000
122 -8.6418 2.00000
123 -8.6239 2.00000
124 -8.6034 2.00000
125 -8.5493 2.00000
126 -8.5157 2.00000
127 -8.4672 2.00000
128 -8.4267 2.00000
129 -8.3898 2.00000
130 -8.3615 2.00000
131 -8.3071 2.00000
132 -8.2536 2.00000
133 -8.2331 2.00000
134 -8.2033 2.00000
135 -8.1687 2.00000
136 -8.1567 2.00000
137 -8.1031 2.00000
138 -8.0676 2.00000
139 -8.0224 2.00000
140 -7.9929 2.00000
141 -7.9508 2.00000
142 -7.9216 2.00000
143 -7.9012 2.00000
144 -7.8698 2.00000
145 -7.8358 2.00000
146 -7.7956 2.00000
147 -7.7560 2.00000
148 -7.7107 2.00000
149 -7.6572 2.00000
150 -7.6191 2.00000
151 -7.5804 2.00000
152 -7.5546 2.00000
153 -7.5083 2.00000
154 -7.4799 2.00000
155 -7.4544 2.00000
156 -7.4349 2.00000
157 -7.4011 2.00000
158 -7.3858 2.00000
159 -7.3491 2.00000
160 -7.3132 2.00000
161 -7.2763 2.00000
162 -7.2638 2.00000
163 -7.2417 2.00000
164 -7.1852 2.00000
165 -7.1694 2.00000
166 -7.1319 2.00000
167 -7.1167 2.00000
168 -7.0946 2.00000
169 -7.0453 2.00000
170 -7.0304 2.00000
171 -6.9794 2.00000
172 -6.9606 2.00000
173 -6.9133 2.00000
174 -6.8677 2.00000
175 -6.8404 2.00000
176 -6.8246 2.00000
177 -6.8238 2.00000
178 -6.8164 2.00000
179 -6.7802 2.00000
180 -6.7479 2.00000
181 -6.6916 2.00000
182 -6.6626 2.00000
183 -6.6203 2.00000
184 -6.5974 2.00000
185 -6.5613 2.00000
186 -6.5458 2.00000
187 -6.5050 2.00000
188 -6.4530 2.00000
189 -6.4065 2.00000
190 -6.3879 2.00000
191 -6.3793 2.00000
192 -6.3282 2.00000
193 -6.2869 2.00000
194 -6.2627 2.00000
195 -6.2439 2.00000
196 -6.1708 2.00000
197 -6.1519 2.00000
198 -6.1429 2.00000
199 -6.1144 2.00000
200 -6.0872 2.00000
201 -6.0402 2.00000
202 -6.0152 2.00000
203 -5.9784 2.00000
204 -5.9574 2.00000
205 -5.9274 2.00000
206 -5.8858 2.00000
207 -5.8610 2.00000
208 -5.8188 2.00000
209 -5.7805 2.00000
210 -5.7693 2.00000
211 -5.7246 2.00000
212 -5.6753 2.00000
213 -5.6330 2.00000
214 -5.6048 2.00000
215 -5.5810 2.00000
216 -5.5485 2.00000
217 -5.4791 2.00000
218 -5.4517 2.00000
219 -5.3762 2.00000
220 -5.2783 2.00000
221 -5.2683 2.00000
222 -5.2183 2.00000
223 -5.1424 2.00000
224 -5.0782 2.00000
225 -5.0623 2.00000
226 -5.0536 2.00000
227 -4.9894 2.00000
228 -4.9055 2.00000
229 -4.8778 2.00000
230 -4.8270 2.00000
231 -4.7738 2.00000
232 -4.7334 2.00000
233 -4.7123 2.00000
234 -4.6741 2.00000
235 -4.6337 2.00000
236 -4.6130 2.00000
237 -4.5336 2.00000
238 -4.5263 2.00000
239 -4.4669 2.00000
240 -4.4532 2.00000
241 -4.4068 2.00000
242 -4.3418 2.00000
243 -4.3046 2.00000
244 -4.2586 2.00000
245 -4.1589 2.00000
246 -4.1468 2.00000
247 -4.0880 2.00000
248 -4.0404 2.00000
249 -3.9666 2.00000
250 -3.9200 2.00000
251 -3.8988 2.00000
252 -3.7912 2.00000
253 -3.7733 2.00000
254 -3.7320 2.00000
255 -3.6531 2.00000
256 -3.5731 2.00000
257 -3.5246 2.00000
258 -3.4998 2.00000
259 -3.4207 2.00000
260 -3.3992 2.00000
261 -3.3637 2.00000
262 -3.3446 2.00000
263 -3.2772 2.00000
264 -3.1996 2.00000
265 -3.0977 2.00000
266 -3.0586 2.00000
267 -2.9969 2.00000
268 -2.9811 2.00000
269 -2.8708 2.00000
270 -2.8037 2.00000
271 -2.7739 2.00000
272 -2.7264 2.00002
273 -2.6973 2.00006
274 -2.6423 2.00028
275 -2.5933 2.00098
276 -2.5819 2.00129
277 -2.5553 2.00239
278 -2.5216 2.00488
279 -2.4852 2.00980
280 -2.4371 2.02163
281 -2.3877 2.04108
282 -2.3372 2.06332
283 -2.3074 2.07066
284 -2.2776 2.06571
285 -2.2624 2.05578
286 -2.2302 2.01090
287 -2.2097 1.96128
288 -2.1653 1.78615
289 -2.1183 1.49532
290 -1.9748 0.36741
291 -1.9217 0.09859
292 -1.8814 -0.01412
293 -1.8641 -0.04157
294 -1.8293 -0.06823
295 -1.7515 -0.05300
296 -1.6736 -0.02083
297 -1.6002 -0.00580
298 -1.5256 -0.00113
299 -1.4653 -0.00024
300 -1.4518 -0.00016
301 -1.3130 -0.00000
302 -1.2490 -0.00000
303 -1.2067 -0.00000
304 -1.1692 -0.00000
305 -1.1074 -0.00000
306 -1.0656 -0.00000
307 -1.0045 -0.00000
308 -0.9428 -0.00000
309 -0.8449 -0.00000
310 -0.7782 -0.00000
311 -0.7233 -0.00000
312 -0.6608 -0.00000
313 -0.6207 -0.00000
314 -0.5462 -0.00000
315 -0.4855 -0.00000
316 -0.4004 -0.00000
317 -0.3951 -0.00000
318 -0.3494 -0.00000
319 -0.2790 -0.00000
320 -0.2054 -0.00000
321 -0.1859 -0.00000
322 -0.1324 -0.00000
323 -0.0842 -0.00000
324 0.0108 -0.00000
325 0.0207 -0.00000
326 0.0920 -0.00000
327 0.1155 -0.00000
328 0.1461 -0.00000
329 0.1741 -0.00000
330 0.2161 -0.00000
331 0.2400 -0.00000
332 0.2769 -0.00000
333 0.3135 -0.00000
334 0.3696 -0.00000
335 0.4016 -0.00000
336 0.4450 -0.00000
337 0.4891 -0.00000
338 0.5090 -0.00000
339 0.5553 -0.00000
340 0.5938 -0.00000
341 0.6318 -0.00000
342 0.6574 -0.00000
343 0.7221 -0.00000
344 0.7547 -0.00000
345 0.7825 -0.00000
346 0.8069 -0.00000
347 0.8284 -0.00000
348 0.8476 -0.00000
349 0.9164 -0.00000
350 0.9367 -0.00000
351 0.9625 -0.00000
352 1.0080 -0.00000
353 1.0315 -0.00000
354 1.0823 -0.00000
355 1.1007 -0.00000
356 1.1646 -0.00000
357 1.1959 -0.00000
358 1.2078 -0.00000
359 1.2608 -0.00000
360 1.2869 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.496 27.207 0.002 0.020 0.001 0.004 0.037 0.001
27.207 37.973 0.003 0.027 0.001 0.006 0.052 0.001
0.002 0.003 4.331 0.001 -0.002 8.079 0.001 -0.003
0.020 0.027 0.001 4.330 -0.000 0.001 8.077 -0.000
0.001 0.001 -0.002 -0.000 4.327 -0.003 -0.000 8.071
0.004 0.006 8.079 0.001 -0.003 15.081 0.002 -0.006
0.037 0.052 0.001 8.077 -0.000 0.002 15.076 -0.001
0.001 0.001 -0.003 -0.000 8.071 -0.006 -0.001 15.067
total augmentation occupancy for first ion, spin component: 1
7.103 -3.308 -0.751 2.018 -0.042 0.285 -0.780 0.015
-3.308 1.854 0.527 -1.549 0.030 -0.173 0.533 -0.009
-0.751 0.527 2.741 -0.287 -0.461 -0.754 0.085 0.253
2.018 -1.549 -0.287 4.149 -0.299 0.079 -1.224 0.128
-0.042 0.030 -0.461 -0.299 3.419 0.256 0.129 -0.875
0.285 -0.173 -0.754 0.079 0.256 0.230 -0.026 -0.102
-0.780 0.533 0.085 -1.224 0.129 -0.026 0.385 -0.048
0.015 -0.009 0.253 0.128 -0.875 -0.102 -0.048 0.251
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 178257.89247177080.35449************ -203.65247 -31.17083 80.82009
Hartree182753.73445181821.14332************ -193.93635 -37.62039 99.76823
E(xc) -2229.48742 -2225.32759 -2225.28632 -1.87444 -0.05972 0.09762
Local ************************357811.33098 340.39491 75.85918 -188.32504
n-local 2004.79963 1882.55866 1926.09928 41.31023 -0.85034 -3.72148
augment -165.52921 -151.84957 -168.96174 -4.86253 0.54539 0.78119
Kinetic 7472.34965 7393.13937 7422.21182 33.83872 2.25285 18.28794
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.9744487 -31.4611672 -11.2604786 11.2180727 8.9561449 7.7085319
in kB -4.8940140 -6.4223122 -2.2986531 2.2899966 1.8282589 1.5735779
external PRESSURE = -4.5383264 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.320E+01 -.438E+02 0.186E+03 0.305E+01 0.432E+02 -.192E+03 0.165E-01 -.184E+00 0.523E+01 -.699E-03 0.193E-02 0.571E-03
-.303E+02 0.259E+02 0.168E+03 0.294E+02 -.255E+02 -.175E+03 -.403E+00 -.819E+00 0.651E+01 0.561E-03 0.652E-03 0.282E-02
0.249E+01 -.501E+01 0.405E+03 -.245E+01 0.509E+01 -.407E+03 -.577E-02 -.141E+00 0.165E+01 0.199E-03 0.833E-03 0.158E-02
0.281E+01 -.407E+01 0.406E+03 -.281E+01 0.420E+01 -.408E+03 0.119E+00 0.337E-01 0.149E+01 0.343E-04 0.101E-02 0.168E-02
-.674E+00 0.756E+01 0.287E+03 0.141E+01 -.717E+01 -.287E+03 -.250E+00 -.906E+00 0.231E+00 0.667E-04 0.117E-02 0.232E-02
0.182E+02 -.247E+02 0.169E+03 -.194E+02 0.275E+02 -.176E+03 0.178E+01 -.472E+01 0.626E+01 0.964E-03 -.528E-03 0.377E-02
0.163E+01 -.299E+01 0.514E+03 -.176E+01 0.330E+01 -.517E+03 0.149E+00 -.337E+00 0.259E+01 0.115E-03 0.862E-03 0.187E-03
0.232E+02 -.656E+02 0.186E+03 -.233E+02 0.647E+02 -.193E+03 0.111E+01 0.510E+00 0.699E+01 0.391E-03 0.519E-03 0.295E-02
-.691E+01 -.241E+01 0.420E+03 0.702E+01 0.223E+01 -.422E+03 0.104E+00 0.223E+00 0.165E+01 -.119E-03 -.862E-03 0.132E-02
0.556E+01 -.191E+01 0.413E+03 -.563E+01 0.178E+01 -.414E+03 0.974E-01 0.140E+00 0.138E+01 0.213E-03 -.518E-03 0.159E-02
0.178E+01 -.106E+02 0.289E+03 -.303E+01 0.989E+01 -.289E+03 0.105E+01 0.495E+00 0.427E+00 0.370E-03 0.218E-04 0.270E-02
-.566E+01 -.588E+01 0.190E+03 0.612E+01 0.500E+01 -.194E+03 -.995E+00 0.101E+01 0.298E+01 0.569E-04 0.273E-03 -.885E-03
-.128E+01 -.210E+01 0.519E+03 0.146E+01 0.186E+01 -.522E+03 -.142E+00 0.204E+00 0.262E+01 0.112E-03 -.854E-03 0.154E-03
-.216E+02 0.213E+02 0.225E+03 0.220E+02 -.215E+02 -.234E+03 -.924E+00 -.319E+00 0.922E+01 -.188E-02 -.681E-03 0.112E-02
-.461E+01 0.536E+01 0.422E+03 0.450E+01 -.538E+01 -.423E+03 -.598E-01 -.183E+00 0.102E+01 -.217E-03 -.858E-03 0.158E-02
-.663E+01 0.339E+01 0.410E+03 0.686E+01 -.343E+01 -.411E+03 -.322E+00 -.413E-01 0.132E+01 0.551E-04 -.101E-02 0.132E-02
-.194E+02 0.460E+01 0.299E+03 0.188E+02 -.485E+01 -.299E+03 0.541E+00 0.449E+00 0.758E-01 -.834E-04 -.899E-03 0.131E-02
-.558E+02 0.291E+02 0.203E+03 0.538E+02 -.280E+02 -.207E+03 0.179E+01 -.160E+01 0.258E+01 0.493E-03 -.138E-02 0.476E-03
-.366E+01 0.339E+01 0.521E+03 0.360E+01 -.361E+01 -.524E+03 0.520E-02 0.234E+00 0.240E+01 -.671E-04 -.730E-03 0.579E-03
-.274E+02 0.372E+02 0.183E+03 0.278E+02 -.385E+02 -.191E+03 -.116E+01 0.308E+01 0.100E+02 -.776E-03 -.114E-02 0.428E-02
-.182E+00 0.477E+01 0.411E+03 0.167E+00 -.448E+01 -.412E+03 -.279E+00 -.518E+00 0.162E+01 0.138E-03 0.834E-03 0.178E-02
-.429E+01 0.732E+01 0.405E+03 0.436E+01 -.695E+01 -.406E+03 0.679E-01 -.221E+00 0.117E+01 -.179E-03 0.429E-03 0.188E-02
-.901E+01 0.201E+02 0.301E+03 0.939E+01 -.198E+02 -.300E+03 -.578E-01 -.679E+00 -.162E+01 -.238E-03 -.458E-03 0.227E-02
-.160E+01 0.409E+01 0.515E+03 0.164E+01 -.354E+01 -.518E+03 0.871E-02 -.628E+00 0.288E+01 -.942E-04 0.602E-03 0.792E-03
-.437E+01 -.555E+01 0.407E+03 0.450E+01 0.509E+01 -.409E+03 0.534E-01 0.475E+00 0.158E+01 -.937E-04 0.113E-02 0.173E-02
-.763E+01 -.109E+02 0.278E+03 0.683E+01 0.107E+02 -.279E+03 0.403E+00 0.878E+00 0.168E+01 -.437E-05 0.116E-02 0.212E-02
0.416E+01 0.107E+01 0.401E+03 -.412E+01 -.124E+01 -.402E+03 -.133E+00 0.135E+00 0.993E+00 0.115E-03 0.114E-02 0.171E-02
-.118E+02 -.174E+02 0.174E+03 0.129E+02 0.158E+02 -.180E+03 -.136E+01 0.231E+01 0.583E+01 -.677E-04 0.110E-02 0.200E-02
-.911E+00 -.168E+01 0.511E+03 0.105E+01 0.126E+01 -.514E+03 -.117E+00 0.389E+00 0.245E+01 -.106E-04 0.948E-03 0.655E-03
0.404E+02 -.230E+02 0.160E+03 -.390E+02 0.228E+02 -.169E+03 -.194E+00 0.114E+01 0.884E+01 -.148E-02 -.488E-03 0.246E-02
-.249E+00 -.318E+01 0.515E+03 0.469E+00 0.311E+01 -.518E+03 -.245E+00 0.857E-01 0.297E+01 -.124E-03 0.909E-03 0.433E-03
0.506E-02 -.102E+02 0.427E+03 0.128E+00 0.999E+01 -.428E+03 -.175E-01 0.929E-01 0.154E+01 -.101E-03 0.462E-04 0.175E-02
0.552E+01 -.267E+02 0.291E+03 -.586E+01 0.266E+02 -.293E+03 0.603E-01 0.522E+00 0.165E+01 -.921E-05 0.125E-03 0.297E-02
-.641E+01 -.100E+02 0.410E+03 0.635E+01 0.988E+01 -.411E+03 0.741E-01 0.119E+00 0.982E+00 -.333E-03 0.324E-03 0.149E-02
-.139E+02 -.799E+01 0.295E+03 0.126E+02 0.746E+01 -.294E+03 0.115E+01 0.356E+00 -.422E+00 -.111E-04 0.901E-03 0.211E-02
-.309E+01 -.244E+02 0.210E+03 0.445E+01 0.231E+02 -.215E+03 -.136E+01 0.820E+00 0.560E+01 -.610E-03 -.120E-03 0.259E-02
-.191E+01 -.667E+01 0.521E+03 0.202E+01 0.621E+01 -.524E+03 -.787E-01 0.464E+00 0.289E+01 -.116E-03 0.117E-04 0.545E-04
0.148E+02 0.467E+02 0.185E+03 -.163E+02 -.468E+02 -.194E+03 0.613E+00 0.889E+00 0.974E+01 0.906E-03 0.222E-02 0.201E-02
0.372E+01 -.328E+01 0.523E+03 -.368E+01 0.316E+01 -.526E+03 -.680E-01 0.219E+00 0.263E+01 0.114E-03 -.300E-03 0.451E-04
0.549E+01 0.337E+01 0.408E+03 -.566E+01 -.338E+01 -.410E+03 -.657E-01 -.121E+00 0.131E+01 -.307E-04 -.113E-02 0.118E-02
0.145E+02 0.103E+02 0.291E+03 -.130E+02 -.959E+01 -.290E+03 -.145E+01 -.624E+00 -.161E+00 -.277E-05 -.288E-03 0.171E-02
0.303E+01 0.302E+01 0.425E+03 -.306E+01 -.261E+01 -.426E+03 0.188E+00 -.224E+00 0.115E+01 0.987E-04 -.102E-02 0.132E-02
-.309E+01 0.457E+01 0.323E+03 0.251E+01 -.487E+01 -.322E+03 0.984E+00 -.481E+00 -.933E+00 -.179E-03 -.220E-03 0.261E-02
0.338E+02 -.327E+02 0.190E+03 -.345E+02 0.347E+02 -.195E+03 0.901E+00 -.480E+01 0.274E+01 0.336E-03 -.118E-02 0.260E-02
0.370E+01 0.174E+01 0.522E+03 -.363E+01 -.198E+01 -.524E+03 -.492E-01 0.194E+00 0.256E+01 0.718E-04 -.914E-03 0.186E-03
0.130E+02 -.295E+02 0.189E+03 -.136E+02 0.294E+02 -.194E+03 0.365E+00 -.983E+00 0.437E+01 0.150E-03 -.494E-02 0.434E-03
-.204E-01 0.169E+01 0.516E+03 -.622E-01 -.194E+01 -.519E+03 0.492E-01 0.310E+00 0.267E+01 0.250E-04 -.869E-03 0.462E-03
0.223E+01 0.628E+01 0.408E+03 -.228E+01 -.650E+01 -.409E+03 0.545E-01 0.334E+00 0.165E+01 0.119E-03 0.926E-04 0.210E-02
-.632E-01 0.144E+01 0.284E+03 0.611E+00 -.124E+01 -.284E+03 -.683E+00 0.271E+00 0.112E+00 0.354E-03 -.114E-02 0.229E-02
0.852E+01 0.525E+01 0.417E+03 -.842E+01 -.535E+01 -.419E+03 -.162E+00 0.495E-01 0.139E+01 0.116E-03 -.327E-03 0.189E-02
0.152E+02 -.609E+01 0.287E+03 -.152E+02 0.580E+01 -.287E+03 -.233E+00 0.570E+00 0.999E-01 0.169E-03 -.149E-02 0.193E-02
-.918E+01 0.198E+01 0.159E+03 0.885E+01 -.214E+01 -.166E+03 -.468E+00 0.280E+00 0.746E+01 -.832E-04 0.133E-02 0.414E-02
0.246E+01 0.330E+01 0.517E+03 -.245E+01 -.358E+01 -.519E+03 0.207E-01 0.189E+00 0.258E+01 0.606E-04 -.816E-04 0.931E-03
0.143E+02 0.298E+02 0.155E+03 -.135E+02 -.293E+02 -.162E+03 0.597E+00 -.497E+00 0.532E+01 0.943E-04 0.746E-03 0.172E-02
-.142E+01 0.422E+01 0.513E+03 0.146E+01 -.424E+01 -.516E+03 -.114E+00 0.940E-01 0.286E+01 -.144E-03 0.302E-03 0.946E-03
0.444E+01 0.146E+02 0.280E+03 -.466E+01 -.146E+02 -.280E+03 0.126E+00 -.395E+00 -.156E+00 -.781E-05 0.924E-03 0.249E-02
0.220E+01 0.232E+01 0.515E+03 -.228E+01 -.201E+01 -.517E+03 0.602E-01 -.275E+00 0.227E+01 0.150E-03 0.798E-03 0.564E-03
0.134E+02 -.370E+01 0.284E+03 -.119E+02 0.449E+01 -.283E+03 -.151E+01 -.319E+00 -.460E+00 0.188E-04 0.108E-02 0.233E-02
-.120E+01 -.508E+01 0.514E+03 0.105E+01 0.503E+01 -.517E+03 0.983E-01 0.572E-01 0.247E+01 -.689E-04 0.552E-03 0.157E-03
-.969E+01 -.245E+02 0.302E+03 0.923E+01 0.242E+02 -.302E+03 -.220E+00 0.127E+01 0.139E+00 -.230E-03 -.289E-03 0.221E-02
-.204E+01 -.703E+00 0.525E+03 0.228E+01 0.741E+00 -.528E+03 -.259E+00 -.238E-01 0.278E+01 -.992E-04 -.871E-03 0.600E-04
0.412E+01 0.797E+01 0.312E+03 -.308E+01 -.791E+01 -.312E+03 -.847E+00 -.117E+00 -.306E+00 -.104E-03 -.109E-02 0.220E-02
0.108E+01 0.433E+01 0.524E+03 -.107E+01 -.382E+01 -.526E+03 -.257E-01 -.453E+00 0.250E+01 0.430E-04 -.488E-03 0.823E-03
0.154E+02 0.147E+02 0.298E+03 -.128E+02 -.135E+02 -.297E+03 -.239E+01 -.108E+01 -.381E+00 0.139E-03 0.245E-03 0.292E-02
-.275E+02 0.346E+02 -.353E+03 0.345E+02 -.489E+02 0.363E+03 -.692E+01 0.144E+02 -.103E+02 -.766E-04 -.369E-03 0.331E-02
0.466E+02 -.220E+02 -.751E+03 -.618E+02 0.271E+02 0.767E+03 0.151E+02 -.468E+01 -.167E+02 -.157E-02 0.141E-02 0.249E-02
-.463E+02 0.400E+02 -.310E+03 0.558E+02 -.468E+02 0.320E+03 -.940E+01 0.693E+01 -.988E+01 0.129E-02 0.345E-03 0.150E-02
0.184E+02 0.428E+02 -.484E+02 -.140E+02 -.535E+02 0.459E+02 -.409E+01 0.108E+02 0.260E+01 -.133E-02 -.200E-02 0.248E-02
0.504E+01 0.155E+02 -.403E+03 -.449E+01 -.101E+02 0.414E+03 -.552E+00 -.570E+01 -.106E+02 0.122E-02 0.327E-02 0.237E-02
-.509E+02 0.915E+02 -.709E+03 0.540E+02 -.104E+03 0.725E+03 -.286E+01 0.129E+02 -.160E+02 0.105E-02 -.593E-02 0.322E-03
0.854E+01 0.557E+01 -.290E+03 -.183E+02 -.721E+01 0.304E+03 0.992E+01 0.175E+01 -.136E+02 0.138E-02 -.347E-03 0.843E-03
-.275E+02 -.417E+02 -.252E+03 0.347E+02 0.574E+02 0.255E+03 -.742E+01 -.159E+02 -.318E+01 0.176E-02 -.403E-02 0.116E-02
-.209E+02 0.576E+02 -.766E+02 0.194E+02 -.794E+02 0.711E+02 0.123E+01 0.215E+02 0.560E+01 0.988E-03 0.153E-02 0.342E-02
-.920E+00 -.826E+02 -.310E+03 -.396E+01 0.873E+02 0.311E+03 0.498E+01 -.459E+01 -.114E+01 0.506E-03 0.221E-03 0.420E-02
-.334E+02 -.717E+02 -.662E+03 0.517E+02 0.829E+02 0.670E+03 -.187E+02 -.114E+02 -.750E+01 0.567E-02 0.491E-02 0.232E-02
0.666E+01 0.113E+02 -.198E+03 -.669E+01 -.146E+02 0.201E+03 0.175E+00 0.328E+01 -.218E+01 0.106E-02 -.422E-03 0.312E-02
0.656E+01 -.426E+02 -.176E+03 -.894E+01 0.472E+02 0.176E+03 0.233E+01 -.482E+01 -.155E+00 -.168E-02 0.837E-03 0.406E-02
-.291E+02 -.519E+02 -.265E+03 0.315E+02 0.575E+02 0.267E+03 -.249E+01 -.563E+01 -.244E+01 -.149E-02 -.525E-03 0.542E-02
-.491E+02 -.914E+02 -.624E+03 0.637E+02 0.102E+03 0.633E+03 -.147E+02 -.109E+02 -.956E+01 0.674E-03 0.211E-02 0.325E-02
-.198E+02 0.531E+02 -.838E+02 0.241E+02 -.722E+02 0.813E+02 -.461E+01 0.192E+02 0.240E+01 -.156E-02 0.145E-02 0.261E-02
0.318E+02 -.415E+01 -.650E+03 -.472E+02 0.690E+01 0.660E+03 0.156E+02 -.218E+01 -.109E+02 0.429E-04 0.236E-02 -.122E-02
-.378E+02 -.661E+02 -.213E+03 0.514E+02 0.732E+02 0.204E+03 -.138E+02 -.704E+01 0.896E+01 0.169E-03 0.126E-02 0.282E-02
-.547E+02 0.364E+02 -.320E+03 0.578E+02 -.408E+02 0.314E+03 -.329E+01 0.444E+01 0.572E+01 -.165E-02 -.279E-02 0.333E-02
0.176E+02 -.113E+01 -.747E+02 -.312E+02 0.180E+02 0.730E+02 0.136E+02 -.166E+02 0.169E+01 -.108E-02 -.333E-02 0.334E-02
-.454E+02 0.641E+02 -.243E+03 0.527E+02 -.728E+02 0.246E+03 -.762E+01 0.859E+01 -.330E+01 -.173E-03 -.217E-03 0.308E-02
0.711E+02 0.528E+02 -.120E+03 -.744E+02 -.575E+02 0.115E+03 0.297E+01 0.468E+01 0.511E+01 -.311E-02 -.157E-02 0.173E-02
-.374E+02 -.173E+02 -.117E+03 0.391E+02 0.267E+01 0.119E+03 -.165E+01 0.147E+02 -.182E+01 -.140E-02 -.531E-03 0.323E-02
-.133E+03 -.231E+01 -.224E+03 0.153E+03 0.397E+01 0.222E+03 -.197E+02 -.157E+01 0.240E+01 -.215E-02 -.176E-02 0.545E-03
0.197E+01 0.591E+02 -.689E+03 0.595E+00 -.706E+02 0.704E+03 -.237E+01 0.119E+02 -.146E+02 0.228E-02 -.352E-02 0.159E-02
0.735E+02 0.130E+02 -.369E+03 -.839E+02 -.116E+02 0.390E+03 0.103E+02 -.160E+01 -.205E+02 0.112E-02 -.320E-02 0.404E-02
0.622E+02 0.765E+02 -.258E+03 -.625E+02 -.886E+02 0.257E+03 0.154E+00 0.124E+02 0.139E+01 0.132E-02 0.178E-02 0.357E-02
0.706E+02 -.427E+02 0.555E+02 -.809E+02 0.500E+02 -.620E+02 0.103E+02 -.733E+01 0.697E+01 -.182E-03 0.339E-03 0.568E-02
-.122E+02 -.255E+02 -.263E+03 0.211E+02 0.366E+02 0.252E+03 -.873E+01 -.111E+02 0.100E+02 0.144E-04 0.682E-03 0.276E-02
0.189E+02 0.580E+01 -.390E+03 -.203E+02 -.160E+02 0.401E+03 0.135E+01 0.103E+02 -.116E+02 0.224E-02 -.262E-03 0.640E-02
0.398E+02 -.262E+02 -.548E+03 -.610E+02 0.377E+02 0.544E+03 0.216E+02 -.117E+02 0.377E+01 -.159E-02 0.275E-03 0.237E-02
0.383E+01 -.554E+02 -.482E+03 0.120E+02 0.608E+02 0.482E+03 -.158E+02 -.556E+01 0.119E+01 -.498E-03 0.884E-03 0.495E-02
0.196E+02 -.161E+02 -.775E+02 -.267E+02 0.271E+02 0.754E+02 0.728E+01 -.107E+02 0.245E+01 0.126E-02 0.297E-02 0.288E-02
0.691E+02 0.480E+02 -.273E+03 -.812E+02 -.439E+02 0.273E+03 0.120E+02 -.456E+01 0.466E+00 -.131E-02 0.165E-02 0.626E-02
0.635E+01 -.567E+02 -.331E+03 -.244E+01 0.675E+02 0.341E+03 -.421E+01 -.107E+02 -.968E+01 -.176E-02 0.149E-02 0.210E-02
0.106E+02 0.199E+02 0.841E+02 -.966E+01 -.232E+02 -.950E+02 -.772E+00 0.331E+01 0.112E+02 0.361E-03 -.974E-03 0.374E-02
-.329E+02 0.130E+03 -.624E+03 0.328E+02 -.156E+03 0.615E+03 -.287E+00 0.268E+02 0.902E+01 -.264E-02 -.386E-03 -.390E-02
0.318E+02 -.111E+02 -.281E+03 -.308E+02 0.131E+02 0.283E+03 -.623E+00 -.190E+01 -.182E+01 0.171E-02 0.602E-03 -.330E-03
-.483E+02 -.124E+02 -.339E+03 0.461E+02 0.104E+02 0.340E+03 0.197E+01 0.189E+01 -.129E+01 -.132E-02 -.241E-02 0.236E-02
0.177E+02 -.168E+02 -.330E+03 -.130E+02 0.142E+02 0.326E+03 -.502E+01 0.281E+01 0.274E+01 0.348E-02 0.538E-03 0.193E-02
0.707E-01 0.322E+02 -.341E+03 0.235E+01 -.301E+02 0.342E+03 -.239E+01 -.244E+01 -.127E+01 0.278E-03 0.183E-02 0.193E-02
0.190E+02 -.356E+02 -.337E+03 -.122E+02 0.349E+02 0.333E+03 -.670E+01 0.689E+00 0.372E+01 -.107E-03 -.383E-03 0.251E-02
0.701E+01 -.555E+01 -.358E+03 -.834E+01 0.622E+01 0.359E+03 0.151E+01 -.497E+00 -.457E+00 0.858E-04 0.165E-03 0.191E-02
-.400E+01 0.201E+02 -.248E+03 0.485E+01 -.165E+02 0.249E+03 -.850E+00 -.376E+01 -.674E+00 0.664E-03 0.502E-03 0.120E-02
-.114E+02 -.221E+02 -.367E+03 0.103E+02 0.189E+02 0.365E+03 0.849E+00 0.310E+01 0.253E+01 -.238E-04 0.447E-03 0.280E-03
0.149E+01 0.109E+02 -.344E+03 -.191E+01 -.957E+01 0.345E+03 0.773E+00 -.109E+01 -.619E+00 -.121E-02 -.938E-03 0.900E-03
0.178E+02 0.579E+02 -.301E+03 -.124E+02 -.597E+02 0.300E+03 -.526E+01 0.234E+01 0.780E+00 0.173E-02 -.212E-02 0.141E-02
-.448E+02 -.765E+02 -.263E+03 0.446E+02 0.716E+02 0.265E+03 0.113E+00 0.508E+01 -.128E+01 -.115E-02 0.869E-03 -.147E-02
-.436E+02 0.652E+01 -.279E+03 0.408E+02 -.548E+01 0.281E+03 0.296E+01 -.822E+00 -.184E+01 -.551E-03 0.162E-02 0.126E-02
-.305E+02 0.255E+02 -.269E+03 0.260E+02 -.287E+02 0.269E+03 0.443E+01 0.352E+01 0.454E+00 -.843E-03 -.159E-02 0.188E-02
0.360E+02 0.142E+02 -.203E+03 -.364E+02 -.129E+02 0.206E+03 0.701E+00 -.105E+01 -.286E+01 -.754E-04 -.379E-03 0.426E-03
0.302E+02 -.355E+02 -.401E+03 -.297E+02 0.392E+02 0.399E+03 -.370E+00 -.372E+01 0.201E+01 0.256E-03 0.134E-02 0.122E-02
0.181E+02 0.108E+02 -.207E+03 -.200E+02 -.718E+01 0.206E+03 0.191E+01 -.404E+01 0.119E+01 -.107E-02 0.107E-02 0.215E-02
-.565E+01 -.940E+01 -.334E+03 0.688E+01 0.122E+02 0.328E+03 -.146E+01 -.276E+01 0.597E+01 0.387E-03 0.322E-03 0.197E-02
-.328E+02 -.155E+01 -.379E+03 0.326E+02 -.175E+01 0.380E+03 0.237E+00 0.344E+01 -.554E-02 -.205E-02 -.139E-02 0.166E-02
0.144E+02 0.224E+02 -.249E+03 -.156E+02 -.190E+02 0.251E+03 0.106E+01 -.303E+01 -.170E+01 -.476E-03 0.229E-02 0.900E-03
0.520E+01 0.240E+02 -.423E+03 -.634E+01 -.197E+02 0.422E+03 0.112E+01 -.418E+01 0.107E+01 -.103E-02 0.114E-03 -.122E-02
-.290E+02 -.189E+02 -.338E+03 0.293E+02 0.155E+02 0.338E+03 0.369E+00 0.300E+01 -.139E+00 -.106E-02 0.198E-03 0.753E-03
0.472E+02 0.224E+02 -.351E+03 -.427E+02 -.247E+02 0.352E+03 -.452E+01 0.170E+01 -.717E+00 0.184E-02 -.278E-02 0.711E-03
-.105E+02 0.384E+02 -.332E+03 0.103E+02 -.362E+02 0.332E+03 0.546E+00 -.199E+01 0.197E+00 0.416E-03 0.401E-02 0.259E-02
0.125E+02 -.158E+02 -.292E+03 -.155E+02 0.175E+02 0.294E+03 0.281E+01 -.126E+01 -.139E+01 0.648E-03 -.115E-04 0.210E-02
-.512E+01 -.451E-01 -.269E+03 0.514E+01 0.209E-01 0.269E+03 -.169E-01 0.251E-01 -.119E+00 0.175E-03 -.800E-03 0.147E-02
0.132E+03 -.900E+01 -.563E+03 -.132E+03 0.839E+01 0.562E+03 -.845E-02 0.687E+00 0.307E+00 -.304E-02 -.632E-03 -.196E-02
0.402E+01 -.739E+02 -.548E+03 -.478E+01 0.760E+02 0.554E+03 0.782E+00 -.285E+01 -.508E+01 -.375E-02 0.212E-02 0.643E-03
-.842E+02 0.312E+02 -.601E+03 0.845E+02 -.320E+02 0.600E+03 0.158E+00 0.523E+00 -.498E+00 -.261E-02 -.139E-02 -.138E-02
0.436E+02 -.299E+02 -.686E+02 -.482E+02 0.329E+02 0.687E+02 0.460E+01 -.301E+01 -.132E+00 -.240E-04 -.123E-03 0.406E-03
0.982E+01 0.507E+02 -.786E+02 -.109E+02 -.559E+02 0.803E+02 0.111E+01 0.513E+01 -.169E+01 -.109E-04 -.277E-03 0.212E-03
-.217E+02 0.136E+01 -.322E+02 0.237E+02 -.151E+01 0.270E+02 -.198E+01 0.143E+00 0.512E+01 0.107E-03 -.245E-03 0.564E-03
0.429E+02 0.578E+02 -.136E+03 -.447E+02 -.625E+02 0.136E+03 0.210E+01 0.494E+01 0.152E+00 -.575E-03 -.382E-03 -.361E-03
0.489E+02 -.385E+02 -.107E+03 -.520E+02 0.416E+02 0.104E+03 0.303E+01 -.299E+01 0.346E+01 -.560E-03 0.762E-04 -.404E-03
0.304E+02 -.290E+02 -.179E+03 -.311E+02 0.311E+02 0.184E+03 0.105E+01 -.231E+01 -.483E+01 -.787E-03 -.651E-04 -.458E-03
-.146E+02 -.796E+02 -.124E+03 0.160E+02 0.856E+02 0.123E+03 -.118E+01 -.554E+01 0.824E+00 -.563E-03 0.588E-03 -.554E-03
0.244E+02 0.901E+01 -.122E+03 -.252E+02 -.890E+01 0.124E+03 0.321E+00 0.498E+00 -.207E+01 -.403E-03 -.192E-03 -.196E-03
-.371E+02 -.222E+02 -.898E+02 0.408E+02 0.245E+02 0.931E+02 -.375E+01 -.225E+01 -.336E+01 0.994E-04 -.746E-04 0.236E-03
-.222E+02 -.480E+02 -.166E+03 0.235E+02 0.529E+02 0.170E+03 -.919E+00 -.465E+01 -.334E+01 -.326E-03 0.230E-03 -.453E-04
0.103E+02 0.538E+02 -.164E+03 -.124E+02 -.581E+02 0.167E+03 0.198E+01 0.426E+01 -.303E+01 -.756E-03 -.848E-03 0.609E-04
-.640E+02 0.219E+02 -.122E+03 0.681E+02 -.232E+02 0.120E+03 -.443E+01 0.166E+01 0.224E+01 -.210E-04 -.381E-03 -.466E-03
-----------------------------------------------------------------------------------------------
0.281E+02 -.198E+02 -.619E+02 0.142E-13 0.782E-13 0.796E-12 -.282E+02 0.199E+02 0.616E+02 -.147E-01 -.280E-02 0.231E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.126435 -0.822932 -0.553434
-2.39143 18.28492 10.79530 -1.311066 -0.449685 -0.077177
8.90215 15.88120 8.06106 0.038356 -0.066475 0.026722
0.13751 17.08306 8.06106 0.126285 0.161715 0.038037
-0.53805 18.88584 9.42818 0.485017 -0.507987 0.205829
-1.04031 14.67935 10.79530 0.613756 -1.854528 -1.239092
-1.71587 16.48213 6.69394 0.019720 -0.033157 -0.079887
7.72433 13.47749 10.79530 1.009462 -0.290961 0.100849
6.54652 11.07378 8.06106 0.219519 0.046058 0.031228
10.25328 12.27563 8.06106 0.024958 0.006461 -0.045771
9.57771 14.07842 9.42818 -0.195123 -0.193326 0.266953
9.07546 9.87192 10.79530 -0.532759 0.121372 -1.610151
8.39990 11.67470 6.69394 0.039873 -0.041734 -0.132392
5.36870 8.67006 10.79530 -0.516563 -0.533025 0.950208
4.19088 6.26635 8.06106 -0.170070 -0.197046 -0.048901
7.89764 7.46821 8.06106 -0.092549 -0.086609 0.031819
7.22208 9.27099 9.42818 0.002390 0.196272 0.388839
6.71982 5.06449 10.79530 -0.178511 -0.491771 -0.965611
6.04426 6.86728 6.69394 -0.049323 0.021576 -0.019209
3.01306 3.86264 10.79530 -0.794410 1.741813 1.418592
1.83524 1.45892 8.06106 -0.293245 -0.230340 0.082754
5.54200 2.66078 8.06106 0.145268 0.149067 0.005296
4.86644 4.46357 9.42818 0.320239 -0.336595 -0.285349
3.68862 2.05985 6.69394 0.049051 -0.073401 -0.079056
3.84427 18.28492 8.06106 0.182934 0.018550 0.006676
6.21756 0.85800 9.42818 -0.396438 0.699358 0.479018
10.59988 0.25707 8.06106 -0.097599 -0.038679 -0.118999
6.37321 17.08306 10.79530 -0.214312 0.719535 -0.531574
5.69765 18.88584 6.69394 0.021327 -0.029054 -0.090372
2.66645 15.88120 10.79530 1.167293 0.925396 -0.246369
1.99089 17.68399 6.69394 -0.025172 0.023912 -0.185252
1.48863 13.47749 8.06106 0.116277 -0.128842 0.024397
0.81307 15.28027 9.42818 -0.276454 0.402829 0.442282
5.19539 14.67935 8.06106 0.014224 -0.027065 -0.016727
4.51983 16.48213 9.42818 -0.157686 -0.169436 -0.079421
4.01758 12.27563 10.79530 -0.001749 -0.446423 0.090147
3.34201 14.07842 6.69394 0.022269 0.003608 -0.174740
0.31082 11.07378 10.79530 -0.942263 0.782490 0.846765
-0.36475 12.87656 6.69394 -0.029385 0.095149 -0.092568
-0.86700 8.67006 8.06106 -0.234759 -0.132637 0.026193
-1.54256 10.47285 9.42818 0.020684 0.063697 0.360224
2.83976 9.87192 8.06106 0.152052 0.188832 0.048629
2.16420 11.67470 9.42818 0.402322 -0.773131 -0.278082
1.66194 7.46821 10.79530 0.262936 -2.848243 -1.996476
0.98638 9.27099 6.69394 0.022280 -0.043353 -0.029474
10.42658 6.26635 10.79530 -0.169577 -1.050132 -0.399640
9.75102 8.06914 6.69394 -0.032453 0.059369 -0.121699
9.24876 3.86264 8.06106 0.004458 0.117666 0.046321
8.57320 5.66542 9.42818 -0.134500 0.465708 0.409921
0.48412 5.06449 8.06106 -0.064686 -0.053086 0.047323
-0.19144 6.86728 9.42818 -0.209602 0.274287 0.404424
11.77770 2.66078 10.79530 -0.794532 0.115776 -0.320845
11.10214 4.46357 6.69394 0.038864 -0.086919 -0.126426
8.07094 1.45892 10.79530 1.384396 -0.079054 -0.739815
7.39538 3.26171 6.69394 -0.069013 0.077418 -0.194400
9.92432 2.05985 9.42818 -0.095065 -0.379233 0.233156
-0.01814 0.85800 6.69394 -0.014062 0.041417 -0.079176
8.22659 17.68399 9.42818 0.039119 0.477421 0.075571
7.04877 15.28027 6.69394 -0.048284 0.006064 -0.092627
5.87095 12.87656 9.42818 -0.684508 0.977131 0.058264
4.69314 10.47285 6.69394 -0.016488 0.012891 -0.133310
3.51532 8.06914 9.42818 0.193588 -0.061119 -0.085636
2.33750 5.66542 6.69394 -0.010891 0.047678 -0.092005
1.15968 3.26171 9.42818 0.237839 0.037375 -0.166964
6.72278 16.63454 12.41470 0.111252 0.083597 0.091489
7.97474 19.02712 13.96534 -0.006696 0.400510 -0.218798
8.62405 2.10822 12.29244 0.098696 0.128004 -0.239020
10.49027 4.70640 11.59617 0.342707 0.089770 0.023681
11.34316 2.50359 12.48569 -0.000098 -0.285106 -0.046934
8.11563 7.11448 13.98955 0.224610 0.325790 -0.075582
9.20936 9.51144 12.39846 0.205558 0.111637 0.325750
10.50741 7.12040 12.27512 -0.217635 -0.168814 0.282920
7.73711 12.00160 11.76735 -0.271513 -0.283613 0.112952
8.51030 14.14587 12.31578 0.103819 0.101766 0.306702
10.24829 11.95470 13.60281 -0.394443 -0.116780 0.302242
9.45607 17.17837 12.01991 0.146194 0.019871 0.077058
3.20263 13.33182 11.93763 -0.048011 -0.215986 0.037075
3.78471 15.83280 12.14423 -0.045717 -0.040454 -0.085571
5.64682 13.66691 13.37152 -0.130750 -0.202303 -0.062681
2.14022 18.19469 11.67658 -0.362363 0.121668 -0.111539
6.29123 1.25516 13.40683 0.219611 0.577023 -0.089012
5.03351 18.37506 12.08016 -0.166992 0.038545 0.092881
4.11619 4.07805 12.30318 -0.092053 -0.008732 0.049913
6.02243 6.23962 11.75306 -0.025635 0.223594 0.004107
6.87766 3.99319 12.12831 -0.266677 -0.042627 -0.103497
4.06887 9.01158 12.05439 -0.338683 -0.105476 -0.015022
4.91968 11.32823 11.88602 0.118528 0.086718 0.175947
6.35096 8.61435 12.32166 0.242389 0.083287 0.080786
0.10431 5.37850 13.68742 0.201969 0.362430 -0.094977
1.58247 7.64426 12.47142 -0.088635 -0.159783 -0.179428
-0.38919 10.31408 12.27781 -0.128608 0.281655 0.169750
0.10098 12.84629 11.21458 -0.029248 -0.039267 0.529510
1.91828 10.85264 12.30166 0.264091 -0.059471 -0.250532
-1.31448 14.98827 12.46183 0.035485 0.067180 0.262518
-0.44919 17.58384 13.06948 0.386767 -0.241639 0.404710
1.37522 14.99738 12.71951 0.009871 -0.184970 0.587965
0.44102 0.54743 11.63754 0.129363 0.283487 0.340214
2.09250 3.01109 12.12950 -0.188949 -0.382140 -0.158015
3.60223 0.73504 12.28481 -0.297894 0.051034 0.095027
2.08973 5.59517 11.18130 0.202556 0.050691 0.370859
4.74273 8.81792 14.70378 -0.396378 0.574885 0.145724
9.77829 3.49867 12.82314 0.330693 0.089890 -0.101620
9.50951 8.03602 13.57345 -0.222653 -0.069655 -0.091799
8.71482 12.54824 13.23041 -0.299111 0.242700 -0.502464
8.13556 17.42323 13.42892 0.031881 -0.393928 -0.155215
4.11438 14.38310 13.14027 0.117579 -0.002775 0.072952
5.00555 16.85575 13.17767 0.178582 0.171124 0.350636
3.49577 18.93385 12.74735 0.000324 -0.132958 0.166476
7.25171 2.70737 13.37891 -0.226008 -0.112361 0.226439
5.45507 4.83221 13.16272 0.359134 0.214299 0.053461
6.54471 7.05826 13.31610 0.067954 0.540497 -0.056830
5.26863 9.69179 13.27194 -0.100837 0.141589 0.250265
6.15113 12.04323 13.00249 0.177845 0.220325 -0.040206
1.57099 5.77667 12.90918 -0.064429 0.309289 0.364710
2.45385 9.19933 12.73780 0.287823 0.189084 0.338237
0.75695 11.03190 13.72749 0.170160 0.047990 -0.309207
1.41815 13.27022 12.36342 0.030160 -0.434461 0.228695
0.04007 15.95414 13.17644 -0.226448 0.057896 -0.212191
1.04776 18.47231 13.36929 0.118488 0.140680 0.307670
1.91102 1.28933 12.59908 -0.079368 0.328093 0.175425
2.93921 3.69592 13.72402 -0.024018 0.165555 -0.529058
12.00654 1.06472 13.35755 0.655596 -0.352361 0.120833
10.92090 5.74235 13.50575 -0.042582 -0.659326 -0.051752
10.64054 10.26669 13.39175 0.340895 0.217736 -0.021980
9.47564 15.52010 12.90412 -0.156773 0.441192 0.110696
6.60460 9.21608 22.52880 -0.001841 -0.000292 -0.002890
2.93242 9.47472 16.33297 0.022556 0.076067 0.034086
4.41459 9.53895 15.93925 0.014700 -0.805502 0.572393
5.32076 9.05060 17.07956 0.462721 -0.276885 -1.223817
5.68693 9.81574 22.55289 -0.013526 0.008915 -0.000833
6.38273 8.19580 22.86294 -0.002405 -0.018131 0.005286
6.99856 9.18835 21.50573 0.006712 -0.000672 -0.018171
2.50866 8.44990 16.30617 0.248605 0.244004 0.135687
2.33701 10.07597 15.63964 -0.030390 0.076817 0.213448
2.75146 9.93488 17.31737 0.340957 -0.231106 0.175604
4.64080 10.59423 15.76293 0.219489 0.404449 -0.026620
2.04274 9.13315 14.29348 -0.463417 0.611495 -0.521813
7.35024 9.66417 23.19573 0.017235 0.008625 0.013566
5.48966 9.91324 17.70605 0.335238 0.270880 0.685332
4.91674 8.22005 17.66680 -0.185856 -0.067557 -0.019381
6.27650 8.70968 16.60654 -0.339380 0.290887 0.526965
-----------------------------------------------------------------------------------
total drift: -0.126929 0.049625 0.010520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.7409736526 eV
energy without entropy= -782.8210901428 energy(sigma->0) = -782.76767915
d Force = 0.4786648E+00[ 0.335E+00, 0.623E+00] d Energy = 0.4768553E+00 0.181E-02
d Force = 0.3769588E+03[ 0.379E+03, 0.375E+03] d Ewald = 0.3769664E+03-0.764E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.476855 1 .order -0.478665 -0.622508 -0.334822
(g-gl).g = 0.174E+01 g.g = 0.168E+01 gl.gl = 0.166E+01
g(Force) = 0.168E+01 g(Stress)= 0.000E+00 ortho = 0.166E-01
gamma = 1.05002
trial = 0.36658
opt step = 0.83326 (harmonic = 0.79322) maximal distance =0.16675001
next E = -782.950362 (d E = -0.68624)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.7528547E+00 (-0.3843204E+02)
number of electron 577.9999763 magnetization
augmentation part 8.5212457 magnetization
free energy = -0.781988113872E+03 energy without entropy= -0.782093587840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1061323E+01 (-0.1188221E+01)
number of electron 577.9999763 magnetization
augmentation part 8.5868729 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
0.6960
free energy = -0.783049437068E+03 energy without entropy= -0.783127923518E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.7132571E-01 (-0.2887307E-01)
number of electron 577.9999763 magnetization
augmentation part 8.5730902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
0.9840 0.9840
free energy = -0.782978111358E+03 energy without entropy= -0.783088191862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1150697E-01 (-0.2809717E-01)
number of electron 577.9999763 magnetization
augmentation part 8.5251081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
1.5379 1.0307 0.4173
free energy = -0.782966604393E+03 energy without entropy= -0.783036067708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.2600081E-01 (-0.1982883E-01)
number of electron 577.9999763 magnetization
augmentation part 8.5150765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
1.5862 0.8309 0.8309 0.3848
free energy = -0.782940603580E+03 energy without entropy= -0.783045913048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.2761747E-02 (-0.3473792E-02)
number of electron 577.9999763 magnetization
augmentation part 8.4997894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
1.9895 0.9989 0.9989 0.8272 0.3685
free energy = -0.782937841833E+03 energy without entropy= -0.783037649777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.5287694E-04 (-0.2280902E-02)
number of electron 577.9999763 magnetization
augmentation part 8.5116188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
2.1176 0.8923 0.8923 0.9203 0.9203 0.3771
free energy = -0.782937788956E+03 energy without entropy= -0.783035072924E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.8635776E-04 (-0.3293795E-03)
number of electron 577.9999763 magnetization
augmentation part 8.5149744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0187
2.2146 1.0607 1.0607 0.8909 0.8909 0.3765 0.6365
free energy = -0.782937875314E+03 energy without entropy= -0.783036502194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.3988739E-04 (-0.8422201E-04)
number of electron 577.9999763 magnetization
augmentation part 8.5142226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
2.3695 1.2138 1.2138 0.9507 0.9507 0.7628 0.3764 0.5147
free energy = -0.782937835427E+03 energy without entropy= -0.783037084164E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.8753889E-04 (-0.6196871E-04)
number of electron 577.9999763 magnetization
augmentation part 8.5142483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.3574 1.2730 1.2730 0.8475 0.8475 0.9084 0.9084 0.3771 0.4241
free energy = -0.782937922965E+03 energy without entropy= -0.783037222948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 11) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.4752374E-04 (-0.2038857E-04)
number of electron 577.9999763 magnetization
augmentation part 8.5130104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
2.5338 1.5075 1.2308 0.8557 0.8557 0.8813 0.8813 0.7842 0.3765 0.4399
free energy = -0.782937970489E+03 energy without entropy= -0.783037353911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 12) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.5982794E-05 (-0.8178121E-05)
number of electron 577.9999763 magnetization
augmentation part 8.5130104 magnetization
free energy = -0.782937976472E+03 energy without entropy= -0.783037292318E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7023 2 -92.5893 3 -91.0846 4 -91.0272 5 -91.3197
6 -93.1330 7 -91.1769 8 -92.7224 9 -91.1215 10 -91.0438
11 -91.3708 12 -92.6604 13 -91.1482 14 -92.9702 15 -90.9706
16 -91.0280 17 -91.3449 18 -92.2953 19 -91.1995 20 -92.7629
21 -91.0604 22 -90.9111 23 -91.0601 24 -91.1722 25 -91.1083
26 -91.5320 27 -90.9760 28 -92.8207 29 -91.1931 30 -93.0322
31 -91.1096 32 -91.1334 33 -91.6564 34 -90.9129 35 -91.3053
36 -92.6023 37 -91.1514 38 -92.7440 39 -91.1904 40 -91.0029
41 -91.2613 42 -90.9446 43 -91.2001 44 -92.7057 45 -91.2383
46 -92.5317 47 -91.1657 48 -91.0596 49 -91.2305 50 -91.0186
51 -91.2626 52 -93.1261 53 -91.1889 54 -92.7394 55 -91.1231
56 -91.3269 57 -91.2254 58 -91.2583 59 -91.2110 60 -91.3352
61 -91.1791 62 -91.2895 63 -91.1846 64 -91.2829 65 -79.4968
66 -77.9358 67 -79.4168 68 -78.8172 69 -79.7065 70 -77.4739
71 -79.5559 72 -79.2303 73 -79.2609 74 -79.3486 75 -77.9925
76 -78.9130 77 -79.6892 78 -79.3355 79 -77.8173 80 -79.2051
81 -77.6033 82 -78.4518 83 -78.5238 84 -78.7997 85 -78.9855
86 -78.8018 87 -78.7517 88 -78.7254 89 -77.6288 90 -79.7664
91 -78.6796 92 -78.9276 93 -78.3593 94 -80.4258 95 -78.3225
96 -78.8796 97 -79.5157 98 -78.9176 99 -79.4234 100 -78.4948
101 -78.2294 102 -83.4249 103 -82.7665 104 -83.5189 105 -83.0602
106 -83.3899 107 -83.0041 108 -82.7980 109 -82.7187 110 -82.6755
111 -82.7199 112 -82.8055 113 -82.5291 114 -83.0164 115 -83.0007
116 -83.0053 117 -83.5269 118 -83.8477 119 -82.7816 120 -83.2612
121 -82.9583 122 -83.1423 123 -82.8260 124 -82.7234 125 -83.2488
126 -55.4942 127 -56.3292 128 -57.8506 129 -56.1254 130 -39.0356
131 -39.0196 132 -39.0523 133 -39.5585 134 -39.8308 135 -39.3757
136 -39.7487 137 -38.3750 138 -39.0156 139 -39.3086 140 -39.9174
141 -39.2170
E-fermi : -2.0463 XC(G=0): -3.2229 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3824 2.00000
2 -23.8711 2.00000
3 -23.7346 2.00000
4 -23.7098 2.00000
5 -23.6459 2.00000
6 -23.6140 2.00000
7 -23.5174 2.00000
8 -23.4614 2.00000
9 -23.4057 2.00000
10 -23.3444 2.00000
11 -23.2167 2.00000
12 -23.1490 2.00000
13 -23.0545 2.00000
14 -23.0292 2.00000
15 -22.9702 2.00000
16 -22.7323 2.00000
17 -22.5783 2.00000
18 -22.4466 2.00000
19 -22.4290 2.00000
20 -22.3694 2.00000
21 -22.3182 2.00000
22 -22.2501 2.00000
23 -22.1366 2.00000
24 -22.0535 2.00000
25 -21.9594 2.00000
26 -21.8404 2.00000
27 -21.7710 2.00000
28 -21.6700 2.00000
29 -21.6193 2.00000
30 -21.6106 2.00000
31 -21.5380 2.00000
32 -21.3295 2.00000
33 -21.3056 2.00000
34 -21.1933 2.00000
35 -21.0072 2.00000
36 -20.9322 2.00000
37 -20.7892 2.00000
38 -16.8470 2.00000
39 -14.8022 2.00000
40 -14.4213 2.00000
41 -13.2623 2.00000
42 -13.0668 2.00000
43 -13.0183 2.00000
44 -12.7170 2.00000
45 -12.6530 2.00000
46 -12.5695 2.00000
47 -12.5383 2.00000
48 -12.4734 2.00000
49 -12.4560 2.00000
50 -12.3769 2.00000
51 -12.3618 2.00000
52 -12.1995 2.00000
53 -12.1619 2.00000
54 -12.1382 2.00000
55 -11.9854 2.00000
56 -11.8847 2.00000
57 -11.8168 2.00000
58 -11.7815 2.00000
59 -11.6833 2.00000
60 -11.6787 2.00000
61 -11.5689 2.00000
62 -11.5143 2.00000
63 -11.4866 2.00000
64 -11.4600 2.00000
65 -11.3284 2.00000
66 -11.2824 2.00000
67 -11.2276 2.00000
68 -11.1654 2.00000
69 -11.1276 2.00000
70 -11.0552 2.00000
71 -11.0229 2.00000
72 -10.9935 2.00000
73 -10.9710 2.00000
74 -10.8753 2.00000
75 -10.7359 2.00000
76 -10.6280 2.00000
77 -10.5753 2.00000
78 -10.5210 2.00000
79 -10.4399 2.00000
80 -10.3850 2.00000
81 -10.3340 2.00000
82 -10.2633 2.00000
83 -10.1981 2.00000
84 -10.1782 2.00000
85 -10.1105 2.00000
86 -10.0472 2.00000
87 -10.0125 2.00000
88 -9.9693 2.00000
89 -9.9123 2.00000
90 -9.8783 2.00000
91 -9.8689 2.00000
92 -9.8310 2.00000
93 -9.7846 2.00000
94 -9.7297 2.00000
95 -9.7115 2.00000
96 -9.6812 2.00000
97 -9.6239 2.00000
98 -9.6095 2.00000
99 -9.5638 2.00000
100 -9.5316 2.00000
101 -9.4897 2.00000
102 -9.4388 2.00000
103 -9.4020 2.00000
104 -9.3359 2.00000
105 -9.3195 2.00000
106 -9.2810 2.00000
107 -9.2371 2.00000
108 -9.1816 2.00000
109 -9.1557 2.00000
110 -9.1218 2.00000
111 -9.0945 2.00000
112 -9.0420 2.00000
113 -9.0075 2.00000
114 -8.9796 2.00000
115 -8.9286 2.00000
116 -8.8972 2.00000
117 -8.8407 2.00000
118 -8.8281 2.00000
119 -8.7672 2.00000
120 -8.7587 2.00000
121 -8.6715 2.00000
122 -8.6257 2.00000
123 -8.6201 2.00000
124 -8.5809 2.00000
125 -8.5384 2.00000
126 -8.5210 2.00000
127 -8.4965 2.00000
128 -8.4416 2.00000
129 -8.4294 2.00000
130 -8.3907 2.00000
131 -8.3556 2.00000
132 -8.3017 2.00000
133 -8.2629 2.00000
134 -8.2601 2.00000
135 -8.2052 2.00000
136 -8.1562 2.00000
137 -8.1255 2.00000
138 -8.0810 2.00000
139 -8.0639 2.00000
140 -8.0185 2.00000
141 -8.0058 2.00000
142 -7.9902 2.00000
143 -7.9509 2.00000
144 -7.9384 2.00000
145 -7.9087 2.00000
146 -7.8322 2.00000
147 -7.7713 2.00000
148 -7.7540 2.00000
149 -7.6987 2.00000
150 -7.6754 2.00000
151 -7.6086 2.00000
152 -7.5592 2.00000
153 -7.5295 2.00000
154 -7.4423 2.00000
155 -7.4288 2.00000
156 -7.4046 2.00000
157 -7.3867 2.00000
158 -7.3543 2.00000
159 -7.3049 2.00000
160 -7.2761 2.00000
161 -7.2559 2.00000
162 -7.2183 2.00000
163 -7.1767 2.00000
164 -7.1616 2.00000
165 -7.1258 2.00000
166 -7.0980 2.00000
167 -7.0804 2.00000
168 -7.0601 2.00000
169 -7.0332 2.00000
170 -7.0058 2.00000
171 -6.9656 2.00000
172 -6.9368 2.00000
173 -6.9280 2.00000
174 -6.8447 2.00000
175 -6.8378 2.00000
176 -6.8212 2.00000
177 -6.8135 2.00000
178 -6.7805 2.00000
179 -6.7351 2.00000
180 -6.6895 2.00000
181 -6.6412 2.00000
182 -6.6237 2.00000
183 -6.5958 2.00000
184 -6.5739 2.00000
185 -6.5044 2.00000
186 -6.4722 2.00000
187 -6.4474 2.00000
188 -6.4325 2.00000
189 -6.3900 2.00000
190 -6.3536 2.00000
191 -6.3373 2.00000
192 -6.3011 2.00000
193 -6.2829 2.00000
194 -6.2606 2.00000
195 -6.2021 2.00000
196 -6.1770 2.00000
197 -6.1409 2.00000
198 -6.1169 2.00000
199 -6.0893 2.00000
200 -6.0625 2.00000
201 -6.0487 2.00000
202 -6.0243 2.00000
203 -5.9802 2.00000
204 -5.9549 2.00000
205 -5.9195 2.00000
206 -5.9039 2.00000
207 -5.8481 2.00000
208 -5.8321 2.00000
209 -5.8133 2.00000
210 -5.7907 2.00000
211 -5.7368 2.00000
212 -5.7059 2.00000
213 -5.6955 2.00000
214 -5.6246 2.00000
215 -5.6055 2.00000
216 -5.5696 2.00000
217 -5.5485 2.00000
218 -5.4815 2.00000
219 -5.4748 2.00000
220 -5.4233 2.00000
221 -5.3654 2.00000
222 -5.3116 2.00000
223 -5.2249 2.00000
224 -5.2003 2.00000
225 -5.1084 2.00000
226 -5.0579 2.00000
227 -4.9629 2.00000
228 -4.8664 2.00000
229 -4.7828 2.00000
230 -4.7417 2.00000
231 -4.7160 2.00000
232 -4.7018 2.00000
233 -4.5821 2.00000
234 -4.5471 2.00000
235 -4.5098 2.00000
236 -4.4715 2.00000
237 -4.4450 2.00000
238 -4.4205 2.00000
239 -4.4050 2.00000
240 -4.3809 2.00000
241 -4.3642 2.00000
242 -4.3442 2.00000
243 -4.3113 2.00000
244 -4.2518 2.00000
245 -4.1887 2.00000
246 -4.1756 2.00000
247 -4.1471 2.00000
248 -4.1099 2.00000
249 -4.0856 2.00000
250 -3.9854 2.00000
251 -3.9687 2.00000
252 -3.9116 2.00000
253 -3.8175 2.00000
254 -3.7557 2.00000
255 -3.7342 2.00000
256 -3.7010 2.00000
257 -3.6807 2.00000
258 -3.6350 2.00000
259 -3.5901 2.00000
260 -3.4633 2.00000
261 -3.4149 2.00000
262 -3.3469 2.00000
263 -3.2632 2.00000
264 -3.2169 2.00000
265 -3.0663 2.00000
266 -3.0088 2.00000
267 -2.9764 2.00000
268 -2.8596 2.00000
269 -2.8421 2.00000
270 -2.7753 2.00000
271 -2.7413 2.00001
272 -2.6893 2.00005
273 -2.6754 2.00008
274 -2.6437 2.00020
275 -2.6251 2.00033
276 -2.5971 2.00069
277 -2.5512 2.00208
278 -2.5077 2.00526
279 -2.4397 2.01777
280 -2.4293 2.02085
281 -2.4126 2.02651
282 -2.3948 2.03349
283 -2.3558 2.05102
284 -2.3392 2.05840
285 -2.3254 2.06387
286 -2.2599 2.06164
287 -2.1166 1.55582
288 -2.0909 1.36659
289 -2.0362 0.91408
290 -2.0236 0.80917
291 -1.9683 0.39173
292 -1.9031 0.06935
293 -1.8761 -0.00392
294 -1.8271 -0.06489
295 -1.6971 -0.03316
296 -1.5929 -0.00615
297 -1.5370 -0.00187
298 -1.5028 -0.00083
299 -1.4091 -0.00006
300 -1.3220 -0.00000
301 -1.3012 -0.00000
302 -1.2749 -0.00000
303 -1.2058 -0.00000
304 -1.0948 -0.00000
305 -1.0463 -0.00000
306 -1.0226 -0.00000
307 -0.9659 -0.00000
308 -0.9292 -0.00000
309 -0.9248 -0.00000
310 -0.8165 -0.00000
311 -0.7669 -0.00000
312 -0.7023 -0.00000
313 -0.6455 -0.00000
314 -0.5937 -0.00000
315 -0.5754 -0.00000
316 -0.4205 -0.00000
317 -0.3995 -0.00000
318 -0.3727 -0.00000
319 -0.3170 -0.00000
320 -0.2498 -0.00000
321 -0.2197 -0.00000
322 -0.2031 -0.00000
323 -0.1567 -0.00000
324 -0.1028 -0.00000
325 -0.0195 -0.00000
326 0.0532 -0.00000
327 0.0891 -0.00000
328 0.1161 -0.00000
329 0.1347 -0.00000
330 0.1752 -0.00000
331 0.2121 -0.00000
332 0.3137 -0.00000
333 0.3481 -0.00000
334 0.4236 -0.00000
335 0.4453 -0.00000
336 0.4804 -0.00000
337 0.4913 -0.00000
338 0.5268 -0.00000
339 0.5431 -0.00000
340 0.5944 -0.00000
341 0.6741 -0.00000
342 0.6891 -0.00000
343 0.6961 -0.00000
344 0.7261 -0.00000
345 0.7721 -0.00000
346 0.8100 -0.00000
347 0.8311 -0.00000
348 0.8695 -0.00000
349 0.9012 -0.00000
350 0.9641 -0.00000
351 1.0008 -0.00000
352 1.0278 -0.00000
353 1.0372 -0.00000
354 1.0708 -0.00000
355 1.0929 -0.00000
356 1.1689 -0.00000
357 1.1902 -0.00000
358 1.2065 -0.00000
359 1.2757 -0.00000
360 1.3158 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3822 2.00000
2 -23.8706 2.00000
3 -23.7336 2.00000
4 -23.7133 2.00000
5 -23.6376 2.00000
6 -23.6235 2.00000
7 -23.5202 2.00000
8 -23.4596 2.00000
9 -23.4065 2.00000
10 -23.3461 2.00000
11 -23.1935 2.00000
12 -23.1451 2.00000
13 -23.0841 2.00000
14 -23.0219 2.00000
15 -22.9678 2.00000
16 -22.7318 2.00000
17 -22.5785 2.00000
18 -22.4635 2.00000
19 -22.4308 2.00000
20 -22.3454 2.00000
21 -22.3103 2.00000
22 -22.2614 2.00000
23 -22.1384 2.00000
24 -22.0533 2.00000
25 -21.9594 2.00000
26 -21.8433 2.00000
27 -21.7708 2.00000
28 -21.6706 2.00000
29 -21.6192 2.00000
30 -21.6098 2.00000
31 -21.5358 2.00000
32 -21.3295 2.00000
33 -21.3055 2.00000
34 -21.1935 2.00000
35 -21.0071 2.00000
36 -20.9322 2.00000
37 -20.7892 2.00000
38 -16.8470 2.00000
39 -14.8022 2.00000
40 -14.4213 2.00000
41 -13.1901 2.00000
42 -13.0510 2.00000
43 -12.9535 2.00000
44 -12.8795 2.00000
45 -12.8363 2.00000
46 -12.6706 2.00000
47 -12.6000 2.00000
48 -12.4887 2.00000
49 -12.3982 2.00000
50 -12.2530 2.00000
51 -12.2191 2.00000
52 -12.1522 2.00000
53 -12.0792 2.00000
54 -12.0431 2.00000
55 -11.9795 2.00000
56 -11.8741 2.00000
57 -11.8126 2.00000
58 -11.7497 2.00000
59 -11.7035 2.00000
60 -11.6756 2.00000
61 -11.6010 2.00000
62 -11.5612 2.00000
63 -11.4870 2.00000
64 -11.4529 2.00000
65 -11.3510 2.00000
66 -11.2953 2.00000
67 -11.2791 2.00000
68 -11.2367 2.00000
69 -11.1771 2.00000
70 -11.1459 2.00000
71 -11.0935 2.00000
72 -10.9822 2.00000
73 -10.8502 2.00000
74 -10.7340 2.00000
75 -10.6630 2.00000
76 -10.6354 2.00000
77 -10.5848 2.00000
78 -10.5107 2.00000
79 -10.4500 2.00000
80 -10.3880 2.00000
81 -10.2895 2.00000
82 -10.2372 2.00000
83 -10.2114 2.00000
84 -10.1716 2.00000
85 -10.1094 2.00000
86 -10.0833 2.00000
87 -10.0343 2.00000
88 -9.9996 2.00000
89 -9.9571 2.00000
90 -9.9150 2.00000
91 -9.8787 2.00000
92 -9.8686 2.00000
93 -9.8006 2.00000
94 -9.7725 2.00000
95 -9.7535 2.00000
96 -9.7124 2.00000
97 -9.6596 2.00000
98 -9.6224 2.00000
99 -9.5693 2.00000
100 -9.5220 2.00000
101 -9.5084 2.00000
102 -9.4815 2.00000
103 -9.3876 2.00000
104 -9.3560 2.00000
105 -9.2765 2.00000
106 -9.2612 2.00000
107 -9.2244 2.00000
108 -9.2017 2.00000
109 -9.1670 2.00000
110 -9.1338 2.00000
111 -9.0936 2.00000
112 -9.0620 2.00000
113 -9.0383 2.00000
114 -8.9957 2.00000
115 -8.9317 2.00000
116 -8.9174 2.00000
117 -8.8572 2.00000
118 -8.8030 2.00000
119 -8.7551 2.00000
120 -8.7279 2.00000
121 -8.6737 2.00000
122 -8.6443 2.00000
123 -8.6251 2.00000
124 -8.6075 2.00000
125 -8.5382 2.00000
126 -8.4896 2.00000
127 -8.4367 2.00000
128 -8.4139 2.00000
129 -8.4034 2.00000
130 -8.3583 2.00000
131 -8.3174 2.00000
132 -8.2726 2.00000
133 -8.2161 2.00000
134 -8.1926 2.00000
135 -8.1655 2.00000
136 -8.1120 2.00000
137 -8.0867 2.00000
138 -8.0451 2.00000
139 -8.0379 2.00000
140 -8.0104 2.00000
141 -7.9765 2.00000
142 -7.9451 2.00000
143 -7.8890 2.00000
144 -7.8570 2.00000
145 -7.8362 2.00000
146 -7.7967 2.00000
147 -7.7773 2.00000
148 -7.7191 2.00000
149 -7.6751 2.00000
150 -7.6207 2.00000
151 -7.5859 2.00000
152 -7.5543 2.00000
153 -7.4935 2.00000
154 -7.4796 2.00000
155 -7.4463 2.00000
156 -7.4134 2.00000
157 -7.3772 2.00000
158 -7.3534 2.00000
159 -7.3290 2.00000
160 -7.2938 2.00000
161 -7.2659 2.00000
162 -7.2393 2.00000
163 -7.2210 2.00000
164 -7.2055 2.00000
165 -7.1717 2.00000
166 -7.1340 2.00000
167 -7.1143 2.00000
168 -7.0875 2.00000
169 -7.0603 2.00000
170 -7.0313 2.00000
171 -6.9614 2.00000
172 -6.9531 2.00000
173 -6.9070 2.00000
174 -6.8553 2.00000
175 -6.8381 2.00000
176 -6.8213 2.00000
177 -6.8143 2.00000
178 -6.8134 2.00000
179 -6.7717 2.00000
180 -6.7219 2.00000
181 -6.6932 2.00000
182 -6.6475 2.00000
183 -6.6310 2.00000
184 -6.5723 2.00000
185 -6.5561 2.00000
186 -6.5350 2.00000
187 -6.4774 2.00000
188 -6.4491 2.00000
189 -6.4239 2.00000
190 -6.4105 2.00000
191 -6.3671 2.00000
192 -6.3305 2.00000
193 -6.3051 2.00000
194 -6.2699 2.00000
195 -6.2457 2.00000
196 -6.1985 2.00000
197 -6.1684 2.00000
198 -6.1534 2.00000
199 -6.1297 2.00000
200 -6.0913 2.00000
201 -6.0747 2.00000
202 -6.0128 2.00000
203 -5.9782 2.00000
204 -5.9553 2.00000
205 -5.9103 2.00000
206 -5.8674 2.00000
207 -5.8555 2.00000
208 -5.8153 2.00000
209 -5.7636 2.00000
210 -5.7325 2.00000
211 -5.7116 2.00000
212 -5.6804 2.00000
213 -5.6383 2.00000
214 -5.5893 2.00000
215 -5.5708 2.00000
216 -5.5322 2.00000
217 -5.4988 2.00000
218 -5.4393 2.00000
219 -5.4272 2.00000
220 -5.3553 2.00000
221 -5.2809 2.00000
222 -5.2613 2.00000
223 -5.1651 2.00000
224 -5.1194 2.00000
225 -5.0641 2.00000
226 -5.0520 2.00000
227 -5.0145 2.00000
228 -4.9839 2.00000
229 -4.9334 2.00000
230 -4.8773 2.00000
231 -4.8377 2.00000
232 -4.7867 2.00000
233 -4.7011 2.00000
234 -4.6785 2.00000
235 -4.6467 2.00000
236 -4.6155 2.00000
237 -4.5739 2.00000
238 -4.5204 2.00000
239 -4.4739 2.00000
240 -4.4422 2.00000
241 -4.3758 2.00000
242 -4.3059 2.00000
243 -4.2474 2.00000
244 -4.2072 2.00000
245 -4.1211 2.00000
246 -4.0955 2.00000
247 -3.9825 2.00000
248 -3.9618 2.00000
249 -3.9289 2.00000
250 -3.8879 2.00000
251 -3.8364 2.00000
252 -3.8190 2.00000
253 -3.7754 2.00000
254 -3.7530 2.00000
255 -3.6820 2.00000
256 -3.6523 2.00000
257 -3.5964 2.00000
258 -3.5230 2.00000
259 -3.4810 2.00000
260 -3.4189 2.00000
261 -3.3724 2.00000
262 -3.3615 2.00000
263 -3.3084 2.00000
264 -3.2270 2.00000
265 -3.1801 2.00000
266 -3.0667 2.00000
267 -2.9385 2.00000
268 -2.8948 2.00000
269 -2.8863 2.00000
270 -2.8492 2.00000
271 -2.8064 2.00000
272 -2.7498 2.00001
273 -2.6921 2.00005
274 -2.6213 2.00037
275 -2.5998 2.00065
276 -2.5631 2.00158
277 -2.5115 2.00486
278 -2.5022 2.00586
279 -2.4695 2.01080
280 -2.4316 2.02013
281 -2.3862 2.03715
282 -2.3459 2.05550
283 -2.3149 2.06729
284 -2.2511 2.05481
285 -2.2389 2.04159
286 -2.2142 1.99883
287 -2.1796 1.89524
288 -2.1280 1.63145
289 -2.1037 1.46421
290 -2.0090 0.68985
291 -1.9207 0.13556
292 -1.8959 0.04631
293 -1.8504 -0.04574
294 -1.8150 -0.06935
295 -1.7544 -0.05880
296 -1.6376 -0.01385
297 -1.5970 -0.00666
298 -1.5731 -0.00412
299 -1.4995 -0.00076
300 -1.4158 -0.00008
301 -1.3962 -0.00004
302 -1.2685 -0.00000
303 -1.2282 -0.00000
304 -1.1721 -0.00000
305 -1.1068 -0.00000
306 -1.0709 -0.00000
307 -1.0369 -0.00000
308 -0.8944 -0.00000
309 -0.8265 -0.00000
310 -0.7678 -0.00000
311 -0.7299 -0.00000
312 -0.6461 -0.00000
313 -0.5731 -0.00000
314 -0.5296 -0.00000
315 -0.5222 -0.00000
316 -0.4305 -0.00000
317 -0.3710 -0.00000
318 -0.3179 -0.00000
319 -0.2558 -0.00000
320 -0.2313 -0.00000
321 -0.1878 -0.00000
322 -0.1158 -0.00000
323 -0.0835 -0.00000
324 -0.0212 -0.00000
325 0.0355 -0.00000
326 0.0526 -0.00000
327 0.0781 -0.00000
328 0.1134 -0.00000
329 0.1544 -0.00000
330 0.1868 -0.00000
331 0.2296 -0.00000
332 0.2713 -0.00000
333 0.2853 -0.00000
334 0.3523 -0.00000
335 0.4080 -0.00000
336 0.4535 -0.00000
337 0.4779 -0.00000
338 0.5101 -0.00000
339 0.5569 -0.00000
340 0.5949 -0.00000
341 0.6503 -0.00000
342 0.6702 -0.00000
343 0.7273 -0.00000
344 0.7526 -0.00000
345 0.7766 -0.00000
346 0.8025 -0.00000
347 0.8562 -0.00000
348 0.9483 -0.00000
349 0.9820 -0.00000
350 0.9979 -0.00000
351 1.0388 -0.00000
352 1.0657 -0.00000
353 1.0848 -0.00000
354 1.1048 -0.00000
355 1.1404 -0.00000
356 1.1633 -0.00000
357 1.1947 -0.00000
358 1.2161 -0.00000
359 1.2587 -0.00000
360 1.2818 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3824 2.00000
2 -23.8709 2.00000
3 -23.7343 2.00000
4 -23.7121 2.00000
5 -23.6426 2.00000
6 -23.6157 2.00000
7 -23.5162 2.00000
8 -23.4594 2.00000
9 -23.4098 2.00000
10 -23.3411 2.00000
11 -23.2221 2.00000
12 -23.1487 2.00000
13 -23.0558 2.00000
14 -23.0153 2.00000
15 -22.9794 2.00000
16 -22.7325 2.00000
17 -22.5784 2.00000
18 -22.4445 2.00000
19 -22.4314 2.00000
20 -22.3697 2.00000
21 -22.3176 2.00000
22 -22.2498 2.00000
23 -22.1366 2.00000
24 -22.0536 2.00000
25 -21.9594 2.00000
26 -21.8404 2.00000
27 -21.7709 2.00000
28 -21.6700 2.00000
29 -21.6192 2.00000
30 -21.6107 2.00000
31 -21.5379 2.00000
32 -21.3294 2.00000
33 -21.3056 2.00000
34 -21.1933 2.00000
35 -21.0071 2.00000
36 -20.9322 2.00000
37 -20.7892 2.00000
38 -16.8470 2.00000
39 -14.8022 2.00000
40 -14.4213 2.00000
41 -13.2512 2.00000
42 -13.1227 2.00000
43 -12.9570 2.00000
44 -12.7460 2.00000
45 -12.6332 2.00000
46 -12.5804 2.00000
47 -12.5433 2.00000
48 -12.4723 2.00000
49 -12.4232 2.00000
50 -12.3910 2.00000
51 -12.3387 2.00000
52 -12.2927 2.00000
53 -12.1524 2.00000
54 -12.1273 2.00000
55 -11.9293 2.00000
56 -11.8465 2.00000
57 -11.8059 2.00000
58 -11.7694 2.00000
59 -11.7104 2.00000
60 -11.6612 2.00000
61 -11.6404 2.00000
62 -11.5199 2.00000
63 -11.5070 2.00000
64 -11.4347 2.00000
65 -11.3401 2.00000
66 -11.3174 2.00000
67 -11.2185 2.00000
68 -11.1991 2.00000
69 -11.1324 2.00000
70 -11.0887 2.00000
71 -11.0402 2.00000
72 -10.9541 2.00000
73 -10.9302 2.00000
74 -10.7690 2.00000
75 -10.7088 2.00000
76 -10.6084 2.00000
77 -10.5763 2.00000
78 -10.5164 2.00000
79 -10.4547 2.00000
80 -10.3840 2.00000
81 -10.3459 2.00000
82 -10.2946 2.00000
83 -10.2347 2.00000
84 -10.1794 2.00000
85 -10.1189 2.00000
86 -10.0685 2.00000
87 -10.0100 2.00000
88 -9.9849 2.00000
89 -9.9511 2.00000
90 -9.8874 2.00000
91 -9.8635 2.00000
92 -9.8499 2.00000
93 -9.7881 2.00000
94 -9.7371 2.00000
95 -9.7068 2.00000
96 -9.6911 2.00000
97 -9.6249 2.00000
98 -9.6027 2.00000
99 -9.5279 2.00000
100 -9.4976 2.00000
101 -9.4788 2.00000
102 -9.4334 2.00000
103 -9.3698 2.00000
104 -9.3449 2.00000
105 -9.3255 2.00000
106 -9.2657 2.00000
107 -9.2342 2.00000
108 -9.1998 2.00000
109 -9.1533 2.00000
110 -9.1080 2.00000
111 -9.0919 2.00000
112 -9.0351 2.00000
113 -9.0070 2.00000
114 -8.9879 2.00000
115 -8.9197 2.00000
116 -8.8904 2.00000
117 -8.8457 2.00000
118 -8.8294 2.00000
119 -8.7528 2.00000
120 -8.7424 2.00000
121 -8.6698 2.00000
122 -8.6314 2.00000
123 -8.6203 2.00000
124 -8.5862 2.00000
125 -8.5543 2.00000
126 -8.5354 2.00000
127 -8.4969 2.00000
128 -8.4551 2.00000
129 -8.4150 2.00000
130 -8.3994 2.00000
131 -8.3574 2.00000
132 -8.3185 2.00000
133 -8.2723 2.00000
134 -8.2325 2.00000
135 -8.2168 2.00000
136 -8.1780 2.00000
137 -8.1328 2.00000
138 -8.1012 2.00000
139 -8.0609 2.00000
140 -8.0474 2.00000
141 -8.0102 2.00000
142 -7.9536 2.00000
143 -7.9293 2.00000
144 -7.9199 2.00000
145 -7.8858 2.00000
146 -7.8194 2.00000
147 -7.8047 2.00000
148 -7.7539 2.00000
149 -7.6873 2.00000
150 -7.6534 2.00000
151 -7.6220 2.00000
152 -7.5803 2.00000
153 -7.5328 2.00000
154 -7.4556 2.00000
155 -7.4199 2.00000
156 -7.3844 2.00000
157 -7.3724 2.00000
158 -7.3426 2.00000
159 -7.3003 2.00000
160 -7.2851 2.00000
161 -7.2543 2.00000
162 -7.2187 2.00000
163 -7.1856 2.00000
164 -7.1547 2.00000
165 -7.1471 2.00000
166 -7.0962 2.00000
167 -7.0794 2.00000
168 -7.0470 2.00000
169 -7.0277 2.00000
170 -7.0042 2.00000
171 -6.9660 2.00000
172 -6.9246 2.00000
173 -6.8827 2.00000
174 -6.8666 2.00000
175 -6.8381 2.00000
176 -6.8213 2.00000
177 -6.8135 2.00000
178 -6.8114 2.00000
179 -6.7425 2.00000
180 -6.7009 2.00000
181 -6.6550 2.00000
182 -6.6450 2.00000
183 -6.5947 2.00000
184 -6.5658 2.00000
185 -6.5162 2.00000
186 -6.4911 2.00000
187 -6.4504 2.00000
188 -6.4297 2.00000
189 -6.3867 2.00000
190 -6.3565 2.00000
191 -6.3315 2.00000
192 -6.3099 2.00000
193 -6.2678 2.00000
194 -6.2565 2.00000
195 -6.1977 2.00000
196 -6.1868 2.00000
197 -6.1541 2.00000
198 -6.1231 2.00000
199 -6.0936 2.00000
200 -6.0758 2.00000
201 -6.0539 2.00000
202 -6.0340 2.00000
203 -5.9913 2.00000
204 -5.9708 2.00000
205 -5.9268 2.00000
206 -5.8958 2.00000
207 -5.8613 2.00000
208 -5.8243 2.00000
209 -5.8038 2.00000
210 -5.7938 2.00000
211 -5.7428 2.00000
212 -5.6978 2.00000
213 -5.6743 2.00000
214 -5.6541 2.00000
215 -5.5897 2.00000
216 -5.5712 2.00000
217 -5.5359 2.00000
218 -5.5246 2.00000
219 -5.4722 2.00000
220 -5.4500 2.00000
221 -5.3666 2.00000
222 -5.2852 2.00000
223 -5.1751 2.00000
224 -5.0753 2.00000
225 -5.0551 2.00000
226 -4.9955 2.00000
227 -4.8532 2.00000
228 -4.8300 2.00000
229 -4.7554 2.00000
230 -4.7176 2.00000
231 -4.6836 2.00000
232 -4.6648 2.00000
233 -4.6301 2.00000
234 -4.5779 2.00000
235 -4.5417 2.00000
236 -4.5122 2.00000
237 -4.4989 2.00000
238 -4.4628 2.00000
239 -4.4335 2.00000
240 -4.4064 2.00000
241 -4.3867 2.00000
242 -4.3450 2.00000
243 -4.3083 2.00000
244 -4.2558 2.00000
245 -4.2431 2.00000
246 -4.2106 2.00000
247 -4.1716 2.00000
248 -4.1451 2.00000
249 -4.1161 2.00000
250 -4.0448 2.00000
251 -3.9960 2.00000
252 -3.9573 2.00000
253 -3.9296 2.00000
254 -3.7900 2.00000
255 -3.7102 2.00000
256 -3.6867 2.00000
257 -3.5745 2.00000
258 -3.5297 2.00000
259 -3.4772 2.00000
260 -3.4421 2.00000
261 -3.4092 2.00000
262 -3.3482 2.00000
263 -3.2711 2.00000
264 -3.2621 2.00000
265 -3.1645 2.00000
266 -2.9736 2.00000
267 -2.9160 2.00000
268 -2.8620 2.00000
269 -2.8133 2.00000
270 -2.7641 2.00000
271 -2.7349 2.00001
272 -2.6912 2.00005
273 -2.6727 2.00009
274 -2.6263 2.00032
275 -2.5965 2.00070
276 -2.5629 2.00159
277 -2.5278 2.00347
278 -2.4986 2.00629
279 -2.4835 2.00838
280 -2.4614 2.01244
281 -2.4272 2.02153
282 -2.4126 2.02653
283 -2.3692 2.04481
284 -2.3458 2.05555
285 -2.3226 2.06488
286 -2.2930 2.07089
287 -2.2725 2.06783
288 -2.2230 2.01682
289 -2.1429 1.72091
290 -1.9240 0.14965
291 -1.8786 0.00137
292 -1.8358 -0.05951
293 -1.7505 -0.05712
294 -1.7028 -0.03555
295 -1.6621 -0.02046
296 -1.5886 -0.00565
297 -1.5578 -0.00298
298 -1.4923 -0.00064
299 -1.3930 -0.00004
300 -1.3660 -0.00002
301 -1.3110 -0.00000
302 -1.2245 -0.00000
303 -1.1431 -0.00000
304 -1.0858 -0.00000
305 -1.0613 -0.00000
306 -1.0226 -0.00000
307 -0.9540 -0.00000
308 -0.9175 -0.00000
309 -0.8807 -0.00000
310 -0.8484 -0.00000
311 -0.7796 -0.00000
312 -0.7396 -0.00000
313 -0.6999 -0.00000
314 -0.6026 -0.00000
315 -0.5696 -0.00000
316 -0.4905 -0.00000
317 -0.4213 -0.00000
318 -0.3747 -0.00000
319 -0.3490 -0.00000
320 -0.2651 -0.00000
321 -0.2383 -0.00000
322 -0.1984 -0.00000
323 -0.1545 -0.00000
324 -0.0719 -0.00000
325 0.0134 -0.00000
326 0.0469 -0.00000
327 0.0964 -0.00000
328 0.1434 -0.00000
329 0.1975 -0.00000
330 0.2219 -0.00000
331 0.2386 -0.00000
332 0.2758 -0.00000
333 0.3314 -0.00000
334 0.3633 -0.00000
335 0.3765 -0.00000
336 0.4305 -0.00000
337 0.4601 -0.00000
338 0.5005 -0.00000
339 0.5340 -0.00000
340 0.5682 -0.00000
341 0.6239 -0.00000
342 0.6486 -0.00000
343 0.6681 -0.00000
344 0.7268 -0.00000
345 0.7461 -0.00000
346 0.7959 -0.00000
347 0.8725 -0.00000
348 0.9058 -0.00000
349 0.9727 -0.00000
350 0.9958 -0.00000
351 1.0217 -0.00000
352 1.0430 -0.00000
353 1.0756 -0.00000
354 1.1323 -0.00000
355 1.1537 -0.00000
356 1.1795 -0.00000
357 1.2092 -0.00000
358 1.2257 -0.00000
359 1.2544 -0.00000
360 1.2908 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3822 2.00000
2 -23.8704 2.00000
3 -23.7351 2.00000
4 -23.7108 2.00000
5 -23.6434 2.00000
6 -23.6210 2.00000
7 -23.5137 2.00000
8 -23.4576 2.00000
9 -23.4146 2.00000
10 -23.3446 2.00000
11 -23.1952 2.00000
12 -23.1459 2.00000
13 -23.0833 2.00000
14 -23.0117 2.00000
15 -22.9757 2.00000
16 -22.7319 2.00000
17 -22.5786 2.00000
18 -22.4620 2.00000
19 -22.4320 2.00000
20 -22.3469 2.00000
21 -22.3098 2.00000
22 -22.2603 2.00000
23 -22.1384 2.00000
24 -22.0535 2.00000
25 -21.9594 2.00000
26 -21.8432 2.00000
27 -21.7708 2.00000
28 -21.6706 2.00000
29 -21.6191 2.00000
30 -21.6100 2.00000
31 -21.5358 2.00000
32 -21.3294 2.00000
33 -21.3055 2.00000
34 -21.1935 2.00000
35 -21.0071 2.00000
36 -20.9321 2.00000
37 -20.7892 2.00000
38 -16.8470 2.00000
39 -14.8022 2.00000
40 -14.4213 2.00000
41 -13.1805 2.00000
42 -13.0667 2.00000
43 -12.9770 2.00000
44 -12.8761 2.00000
45 -12.7509 2.00000
46 -12.7170 2.00000
47 -12.6251 2.00000
48 -12.5125 2.00000
49 -12.3419 2.00000
50 -12.2761 2.00000
51 -12.2043 2.00000
52 -12.1691 2.00000
53 -12.0919 2.00000
54 -12.0002 2.00000
55 -11.9703 2.00000
56 -11.8958 2.00000
57 -11.8121 2.00000
58 -11.7274 2.00000
59 -11.7113 2.00000
60 -11.6611 2.00000
61 -11.5850 2.00000
62 -11.5733 2.00000
63 -11.5451 2.00000
64 -11.4812 2.00000
65 -11.4105 2.00000
66 -11.3605 2.00000
67 -11.2553 2.00000
68 -11.1884 2.00000
69 -11.1585 2.00000
70 -11.1235 2.00000
71 -10.9880 2.00000
72 -10.9103 2.00000
73 -10.8527 2.00000
74 -10.8021 2.00000
75 -10.7077 2.00000
76 -10.6237 2.00000
77 -10.5923 2.00000
78 -10.5150 2.00000
79 -10.4323 2.00000
80 -10.3716 2.00000
81 -10.3010 2.00000
82 -10.2716 2.00000
83 -10.2013 2.00000
84 -10.1753 2.00000
85 -10.1237 2.00000
86 -10.0969 2.00000
87 -10.0500 2.00000
88 -9.9905 2.00000
89 -9.9548 2.00000
90 -9.9440 2.00000
91 -9.8877 2.00000
92 -9.8624 2.00000
93 -9.8171 2.00000
94 -9.7711 2.00000
95 -9.7257 2.00000
96 -9.6981 2.00000
97 -9.6694 2.00000
98 -9.5973 2.00000
99 -9.5690 2.00000
100 -9.5446 2.00000
101 -9.4663 2.00000
102 -9.4603 2.00000
103 -9.4111 2.00000
104 -9.3570 2.00000
105 -9.2835 2.00000
106 -9.2732 2.00000
107 -9.2199 2.00000
108 -9.1983 2.00000
109 -9.1671 2.00000
110 -9.1067 2.00000
111 -9.0938 2.00000
112 -9.0621 2.00000
113 -9.0218 2.00000
114 -8.9926 2.00000
115 -8.9684 2.00000
116 -8.9092 2.00000
117 -8.8612 2.00000
118 -8.8138 2.00000
119 -8.7529 2.00000
120 -8.7164 2.00000
121 -8.6676 2.00000
122 -8.6449 2.00000
123 -8.6100 2.00000
124 -8.5730 2.00000
125 -8.5251 2.00000
126 -8.5052 2.00000
127 -8.4563 2.00000
128 -8.4217 2.00000
129 -8.4080 2.00000
130 -8.3687 2.00000
131 -8.2967 2.00000
132 -8.2687 2.00000
133 -8.2523 2.00000
134 -8.2138 2.00000
135 -8.1752 2.00000
136 -8.1145 2.00000
137 -8.0871 2.00000
138 -8.0620 2.00000
139 -8.0223 2.00000
140 -7.9977 2.00000
141 -7.9839 2.00000
142 -7.9540 2.00000
143 -7.8952 2.00000
144 -7.8688 2.00000
145 -7.8317 2.00000
146 -7.7707 2.00000
147 -7.7407 2.00000
148 -7.7061 2.00000
149 -7.6483 2.00000
150 -7.6233 2.00000
151 -7.5845 2.00000
152 -7.5683 2.00000
153 -7.5002 2.00000
154 -7.4759 2.00000
155 -7.4408 2.00000
156 -7.4116 2.00000
157 -7.3770 2.00000
158 -7.3616 2.00000
159 -7.3438 2.00000
160 -7.3221 2.00000
161 -7.2678 2.00000
162 -7.2489 2.00000
163 -7.2307 2.00000
164 -7.1755 2.00000
165 -7.1603 2.00000
166 -7.1302 2.00000
167 -7.1177 2.00000
168 -7.0696 2.00000
169 -7.0426 2.00000
170 -7.0209 2.00000
171 -6.9788 2.00000
172 -6.9316 2.00000
173 -6.9062 2.00000
174 -6.8682 2.00000
175 -6.8383 2.00000
176 -6.8270 2.00000
177 -6.8211 2.00000
178 -6.8134 2.00000
179 -6.7808 2.00000
180 -6.7572 2.00000
181 -6.7195 2.00000
182 -6.6652 2.00000
183 -6.6244 2.00000
184 -6.5794 2.00000
185 -6.5548 2.00000
186 -6.5255 2.00000
187 -6.4866 2.00000
188 -6.4501 2.00000
189 -6.4339 2.00000
190 -6.3981 2.00000
191 -6.3788 2.00000
192 -6.3028 2.00000
193 -6.2948 2.00000
194 -6.2618 2.00000
195 -6.2338 2.00000
196 -6.2100 2.00000
197 -6.1799 2.00000
198 -6.1531 2.00000
199 -6.1210 2.00000
200 -6.1000 2.00000
201 -6.0810 2.00000
202 -6.0072 2.00000
203 -5.9813 2.00000
204 -5.9533 2.00000
205 -5.9088 2.00000
206 -5.8788 2.00000
207 -5.8501 2.00000
208 -5.8237 2.00000
209 -5.7963 2.00000
210 -5.7397 2.00000
211 -5.7172 2.00000
212 -5.6927 2.00000
213 -5.6403 2.00000
214 -5.6000 2.00000
215 -5.5723 2.00000
216 -5.5478 2.00000
217 -5.4918 2.00000
218 -5.4596 2.00000
219 -5.3974 2.00000
220 -5.3436 2.00000
221 -5.2864 2.00000
222 -5.2107 2.00000
223 -5.1405 2.00000
224 -5.1099 2.00000
225 -5.0730 2.00000
226 -5.0446 2.00000
227 -4.9810 2.00000
228 -4.9352 2.00000
229 -4.8925 2.00000
230 -4.8267 2.00000
231 -4.7706 2.00000
232 -4.7535 2.00000
233 -4.7263 2.00000
234 -4.6865 2.00000
235 -4.6254 2.00000
236 -4.5852 2.00000
237 -4.5492 2.00000
238 -4.5086 2.00000
239 -4.4787 2.00000
240 -4.3880 2.00000
241 -4.3653 2.00000
242 -4.3390 2.00000
243 -4.3092 2.00000
244 -4.2156 2.00000
245 -4.1845 2.00000
246 -4.1448 2.00000
247 -4.1038 2.00000
248 -4.0678 2.00000
249 -4.0211 2.00000
250 -3.9702 2.00000
251 -3.9016 2.00000
252 -3.8551 2.00000
253 -3.7717 2.00000
254 -3.7155 2.00000
255 -3.6526 2.00000
256 -3.6170 2.00000
257 -3.5698 2.00000
258 -3.5092 2.00000
259 -3.4182 2.00000
260 -3.3700 2.00000
261 -3.3420 2.00000
262 -3.3217 2.00000
263 -3.2963 2.00000
264 -3.2088 2.00000
265 -3.1811 2.00000
266 -3.0660 2.00000
267 -2.9686 2.00000
268 -2.9493 2.00000
269 -2.8879 2.00000
270 -2.8441 2.00000
271 -2.7726 2.00000
272 -2.6845 2.00006
273 -2.6743 2.00008
274 -2.6394 2.00023
275 -2.6018 2.00061
276 -2.5403 2.00265
277 -2.5330 2.00310
278 -2.5104 2.00498
279 -2.4613 2.01247
280 -2.4448 2.01640
281 -2.4073 2.02851
282 -2.3481 2.05452
283 -2.3317 2.06150
284 -2.3142 2.06748
285 -2.2426 2.04620
286 -2.2010 1.96585
287 -2.1800 1.89667
288 -2.1542 1.78160
289 -2.0690 1.19053
290 -2.0264 0.83190
291 -1.9809 0.47746
292 -1.9191 0.12889
293 -1.8593 -0.03411
294 -1.7936 -0.07047
295 -1.6908 -0.03062
296 -1.6121 -0.00884
297 -1.5720 -0.00403
298 -1.4678 -0.00034
299 -1.4373 -0.00014
300 -1.4036 -0.00005
301 -1.2976 -0.00000
302 -1.2669 -0.00000
303 -1.2523 -0.00000
304 -1.1530 -0.00000
305 -1.1327 -0.00000
306 -1.0602 -0.00000
307 -1.0395 -0.00000
308 -0.9055 -0.00000
309 -0.8644 -0.00000
310 -0.7893 -0.00000
311 -0.7361 -0.00000
312 -0.6867 -0.00000
313 -0.6193 -0.00000
314 -0.5078 -0.00000
315 -0.4860 -0.00000
316 -0.4395 -0.00000
317 -0.4095 -0.00000
318 -0.3383 -0.00000
319 -0.2868 -0.00000
320 -0.2256 -0.00000
321 -0.1733 -0.00000
322 -0.1226 -0.00000
323 -0.0735 -0.00000
324 -0.0502 -0.00000
325 -0.0163 -0.00000
326 0.0676 -0.00000
327 0.1043 -0.00000
328 0.1581 -0.00000
329 0.1857 -0.00000
330 0.2142 -0.00000
331 0.2500 -0.00000
332 0.3056 -0.00000
333 0.3515 -0.00000
334 0.3771 -0.00000
335 0.4103 -0.00000
336 0.4734 -0.00000
337 0.4903 -0.00000
338 0.5136 -0.00000
339 0.5456 -0.00000
340 0.5757 -0.00000
341 0.6110 -0.00000
342 0.6365 -0.00000
343 0.6788 -0.00000
344 0.7008 -0.00000
345 0.7519 -0.00000
346 0.7855 -0.00000
347 0.8320 -0.00000
348 0.8789 -0.00000
349 0.8908 -0.00000
350 0.9518 -0.00000
351 0.9744 -0.00000
352 1.0013 -0.00000
353 1.0359 -0.00000
354 1.0704 -0.00000
355 1.1306 -0.00000
356 1.1503 -0.00000
357 1.1729 -0.00000
358 1.2097 -0.00000
359 1.2429 -0.00000
360 1.2938 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3822 2.00000
2 -23.8704 2.00000
3 -23.7329 2.00000
4 -23.7147 2.00000
5 -23.6379 2.00000
6 -23.6240 2.00000
7 -23.5166 2.00000
8 -23.4580 2.00000
9 -23.4113 2.00000
10 -23.3442 2.00000
11 -23.1983 2.00000
12 -23.1456 2.00000
13 -23.0834 2.00000
14 -23.0042 2.00000
15 -22.9818 2.00000
16 -22.7320 2.00000
17 -22.5787 2.00000
18 -22.4610 2.00000
19 -22.4326 2.00000
20 -22.3478 2.00000
21 -22.3095 2.00000
22 -22.2599 2.00000
23 -22.1386 2.00000
24 -22.0535 2.00000
25 -21.9594 2.00000
26 -21.8432 2.00000
27 -21.7708 2.00000
28 -21.6707 2.00000
29 -21.6191 2.00000
30 -21.6099 2.00000
31 -21.5358 2.00000
32 -21.3294 2.00000
33 -21.3055 2.00000
34 -21.1935 2.00000
35 -21.0071 2.00000
36 -20.9322 2.00000
37 -20.7892 2.00000
38 -16.8470 2.00000
39 -14.8022 2.00000
40 -14.4213 2.00000
41 -13.1901 2.00000
42 -13.0276 2.00000
43 -12.9803 2.00000
44 -12.9010 2.00000
45 -12.8179 2.00000
46 -12.6893 2.00000
47 -12.5447 2.00000
48 -12.5004 2.00000
49 -12.4063 2.00000
50 -12.2703 2.00000
51 -12.2188 2.00000
52 -12.1799 2.00000
53 -12.0659 2.00000
54 -12.0053 2.00000
55 -11.9283 2.00000
56 -11.8933 2.00000
57 -11.8384 2.00000
58 -11.7710 2.00000
59 -11.7029 2.00000
60 -11.6731 2.00000
61 -11.5919 2.00000
62 -11.5772 2.00000
63 -11.5029 2.00000
64 -11.4399 2.00000
65 -11.3826 2.00000
66 -11.3596 2.00000
67 -11.2752 2.00000
68 -11.2227 2.00000
69 -11.1956 2.00000
70 -11.1395 2.00000
71 -11.0326 2.00000
72 -10.9319 2.00000
73 -10.7652 2.00000
74 -10.7097 2.00000
75 -10.6752 2.00000
76 -10.5940 2.00000
77 -10.5789 2.00000
78 -10.5500 2.00000
79 -10.4762 2.00000
80 -10.3941 2.00000
81 -10.3658 2.00000
82 -10.2842 2.00000
83 -10.2156 2.00000
84 -10.1976 2.00000
85 -10.1341 2.00000
86 -10.1027 2.00000
87 -10.0362 2.00000
88 -10.0002 2.00000
89 -9.9709 2.00000
90 -9.9173 2.00000
91 -9.8724 2.00000
92 -9.8325 2.00000
93 -9.7940 2.00000
94 -9.7767 2.00000
95 -9.7196 2.00000
96 -9.6907 2.00000
97 -9.6635 2.00000
98 -9.5952 2.00000
99 -9.5581 2.00000
100 -9.5220 2.00000
101 -9.5015 2.00000
102 -9.4521 2.00000
103 -9.3969 2.00000
104 -9.3470 2.00000
105 -9.2915 2.00000
106 -9.2686 2.00000
107 -9.2325 2.00000
108 -9.2098 2.00000
109 -9.1850 2.00000
110 -9.1259 2.00000
111 -9.0917 2.00000
112 -9.0636 2.00000
113 -9.0090 2.00000
114 -8.9857 2.00000
115 -8.9255 2.00000
116 -8.8981 2.00000
117 -8.8644 2.00000
118 -8.8072 2.00000
119 -8.7901 2.00000
120 -8.7603 2.00000
121 -8.6723 2.00000
122 -8.6432 2.00000
123 -8.6069 2.00000
124 -8.5940 2.00000
125 -8.5369 2.00000
126 -8.4993 2.00000
127 -8.4497 2.00000
128 -8.4074 2.00000
129 -8.3819 2.00000
130 -8.3595 2.00000
131 -8.2999 2.00000
132 -8.2614 2.00000
133 -8.2366 2.00000
134 -8.2085 2.00000
135 -8.1765 2.00000
136 -8.1519 2.00000
137 -8.0939 2.00000
138 -8.0627 2.00000
139 -8.0347 2.00000
140 -7.9969 2.00000
141 -7.9616 2.00000
142 -7.9351 2.00000
143 -7.8950 2.00000
144 -7.8638 2.00000
145 -7.8327 2.00000
146 -7.7942 2.00000
147 -7.7531 2.00000
148 -7.7113 2.00000
149 -7.6611 2.00000
150 -7.6135 2.00000
151 -7.5765 2.00000
152 -7.5490 2.00000
153 -7.5117 2.00000
154 -7.4671 2.00000
155 -7.4271 2.00000
156 -7.4038 2.00000
157 -7.3836 2.00000
158 -7.3636 2.00000
159 -7.3374 2.00000
160 -7.3042 2.00000
161 -7.2682 2.00000
162 -7.2545 2.00000
163 -7.2364 2.00000
164 -7.1828 2.00000
165 -7.1706 2.00000
166 -7.1417 2.00000
167 -7.1190 2.00000
168 -7.0692 2.00000
169 -7.0431 2.00000
170 -7.0272 2.00000
171 -6.9685 2.00000
172 -6.9462 2.00000
173 -6.9031 2.00000
174 -6.8629 2.00000
175 -6.8381 2.00000
176 -6.8242 2.00000
177 -6.8212 2.00000
178 -6.8134 2.00000
179 -6.7736 2.00000
180 -6.7573 2.00000
181 -6.6949 2.00000
182 -6.6632 2.00000
183 -6.6182 2.00000
184 -6.5937 2.00000
185 -6.5605 2.00000
186 -6.5404 2.00000
187 -6.4975 2.00000
188 -6.4575 2.00000
189 -6.4254 2.00000
190 -6.4080 2.00000
191 -6.3771 2.00000
192 -6.3283 2.00000
193 -6.2995 2.00000
194 -6.2684 2.00000
195 -6.2386 2.00000
196 -6.1792 2.00000
197 -6.1669 2.00000
198 -6.1378 2.00000
199 -6.1248 2.00000
200 -6.0923 2.00000
201 -6.0439 2.00000
202 -6.0198 2.00000
203 -5.9737 2.00000
204 -5.9515 2.00000
205 -5.9294 2.00000
206 -5.8818 2.00000
207 -5.8528 2.00000
208 -5.8247 2.00000
209 -5.7886 2.00000
210 -5.7612 2.00000
211 -5.7062 2.00000
212 -5.6961 2.00000
213 -5.6435 2.00000
214 -5.6344 2.00000
215 -5.5899 2.00000
216 -5.5443 2.00000
217 -5.4966 2.00000
218 -5.4555 2.00000
219 -5.3900 2.00000
220 -5.3008 2.00000
221 -5.2723 2.00000
222 -5.2222 2.00000
223 -5.1468 2.00000
224 -5.0759 2.00000
225 -5.0610 2.00000
226 -5.0506 2.00000
227 -4.9875 2.00000
228 -4.9141 2.00000
229 -4.8777 2.00000
230 -4.8296 2.00000
231 -4.7716 2.00000
232 -4.7373 2.00000
233 -4.7173 2.00000
234 -4.6819 2.00000
235 -4.6371 2.00000
236 -4.6173 2.00000
237 -4.5401 2.00000
238 -4.5330 2.00000
239 -4.4723 2.00000
240 -4.4609 2.00000
241 -4.4158 2.00000
242 -4.3500 2.00000
243 -4.3090 2.00000
244 -4.2749 2.00000
245 -4.1633 2.00000
246 -4.1479 2.00000
247 -4.0940 2.00000
248 -4.0475 2.00000
249 -3.9726 2.00000
250 -3.9257 2.00000
251 -3.9003 2.00000
252 -3.8053 2.00000
253 -3.7783 2.00000
254 -3.7295 2.00000
255 -3.6615 2.00000
256 -3.5848 2.00000
257 -3.5328 2.00000
258 -3.5041 2.00000
259 -3.4362 2.00000
260 -3.4086 2.00000
261 -3.3807 2.00000
262 -3.3521 2.00000
263 -3.2830 2.00000
264 -3.2112 2.00000
265 -3.0972 2.00000
266 -3.0636 2.00000
267 -3.0012 2.00000
268 -2.9792 2.00000
269 -2.8697 2.00000
270 -2.8033 2.00000
271 -2.7705 2.00000
272 -2.7300 2.00001
273 -2.6984 2.00004
274 -2.6355 2.00025
275 -2.5867 2.00090
276 -2.5754 2.00118
277 -2.5503 2.00212
278 -2.5170 2.00435
279 -2.4862 2.00797
280 -2.4295 2.02079
281 -2.3842 2.03805
282 -2.3319 2.06143
283 -2.3041 2.06976
284 -2.2691 2.06652
285 -2.2550 2.05810
286 -2.2187 2.00839
287 -2.2028 1.97069
288 -2.1662 1.83952
289 -2.1159 1.55111
290 -1.9482 0.27029
291 -1.9114 0.09844
292 -1.8754 -0.00556
293 -1.8378 -0.05804
294 -1.8227 -0.06688
295 -1.7385 -0.05175
296 -1.6787 -0.02601
297 -1.6013 -0.00723
298 -1.5087 -0.00096
299 -1.4688 -0.00034
300 -1.4391 -0.00015
301 -1.3075 -0.00000
302 -1.2531 -0.00000
303 -1.2006 -0.00000
304 -1.1371 -0.00000
305 -1.1066 -0.00000
306 -1.0600 -0.00000
307 -1.0048 -0.00000
308 -0.9349 -0.00000
309 -0.8397 -0.00000
310 -0.7738 -0.00000
311 -0.7270 -0.00000
312 -0.6702 -0.00000
313 -0.6246 -0.00000
314 -0.5459 -0.00000
315 -0.4904 -0.00000
316 -0.4030 -0.00000
317 -0.3973 -0.00000
318 -0.3552 -0.00000
319 -0.2888 -0.00000
320 -0.2089 -0.00000
321 -0.1886 -0.00000
322 -0.1286 -0.00000
323 -0.0863 -0.00000
324 -0.0010 -0.00000
325 0.0176 -0.00000
326 0.0816 -0.00000
327 0.1107 -0.00000
328 0.1382 -0.00000
329 0.1735 -0.00000
330 0.2103 -0.00000
331 0.2379 -0.00000
332 0.2688 -0.00000
333 0.3032 -0.00000
334 0.3663 -0.00000
335 0.4039 -0.00000
336 0.4321 -0.00000
337 0.4819 -0.00000
338 0.5078 -0.00000
339 0.5535 -0.00000
340 0.5809 -0.00000
341 0.6250 -0.00000
342 0.6569 -0.00000
343 0.7122 -0.00000
344 0.7560 -0.00000
345 0.7756 -0.00000
346 0.7922 -0.00000
347 0.8292 -0.00000
348 0.8485 -0.00000
349 0.9101 -0.00000
350 0.9246 -0.00000
351 0.9553 -0.00000
352 1.0059 -0.00000
353 1.0281 -0.00000
354 1.0816 -0.00000
355 1.1000 -0.00000
356 1.1618 -0.00000
357 1.1809 -0.00000
358 1.1989 -0.00000
359 1.2487 -0.00000
360 1.2746 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.494 27.205 0.002 0.019 0.000 0.004 0.037 0.001
27.205 37.970 0.003 0.027 0.000 0.006 0.051 0.001
0.002 0.003 4.330 0.001 -0.002 8.078 0.001 -0.003
0.019 0.027 0.001 4.329 -0.000 0.001 8.076 -0.000
0.000 0.000 -0.002 -0.000 4.326 -0.003 -0.000 8.070
0.004 0.006 8.078 0.001 -0.003 15.079 0.003 -0.006
0.037 0.051 0.001 8.076 -0.000 0.003 15.074 -0.001
0.001 0.001 -0.003 -0.000 8.070 -0.006 -0.001 15.065
total augmentation occupancy for first ion, spin component: 1
6.987 -3.237 -0.672 1.967 -0.064 0.254 -0.761 0.024
-3.237 1.813 0.478 -1.519 0.042 -0.155 0.521 -0.014
-0.672 0.478 2.657 -0.252 -0.423 -0.724 0.073 0.240
1.967 -1.519 -0.252 4.119 -0.301 0.067 -1.213 0.128
-0.064 0.042 -0.423 -0.301 3.387 0.242 0.129 -0.862
0.254 -0.155 -0.724 0.067 0.242 0.219 -0.022 -0.097
-0.761 0.521 0.073 -1.213 0.129 -0.022 0.381 -0.048
0.024 -0.014 0.240 0.128 -0.862 -0.097 -0.048 0.246
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 177702.04889176521.39965************ -215.51333 -39.10078 68.10162
Hartree182221.17265181291.69552************ -203.23490 -46.78971 93.82563
E(xc) -2228.96328 -2224.80192 -2224.58218 -1.88107 -0.06448 0.14644
Local ************************356608.67044 362.24888 92.01039 -169.87841
n-local 2005.16105 1883.22736 1926.30283 41.36358 -0.31506 -4.31713
augment -165.63264 -151.79631 -169.16465 -4.88918 0.48428 0.76639
Kinetic 7469.95761 7393.23626 7414.11587 32.84305 1.38364 17.27211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.0479093 -34.0166410 -15.4258159 10.9370319 7.6082867 5.9166474
in kB -5.1131444 -6.9439727 -3.1489425 2.2326264 1.5531144 1.2077923
external PRESSURE = -5.0686865 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.307E+01 -.410E+02 0.185E+03 0.291E+01 0.405E+02 -.191E+03 0.138E+00 -.406E+00 0.539E+01 -.926E-03 -.326E-02 -.303E-03
-.320E+02 0.267E+02 0.171E+03 0.309E+02 -.264E+02 -.178E+03 -.359E+00 -.611E+00 0.626E+01 -.194E-03 -.396E-02 0.226E-02
0.245E+01 -.497E+01 0.404E+03 -.241E+01 0.506E+01 -.406E+03 -.850E-02 -.162E+00 0.165E+01 -.155E-02 0.720E-03 0.170E-02
0.271E+01 -.408E+01 0.405E+03 -.269E+01 0.421E+01 -.407E+03 0.111E+00 0.345E-01 0.152E+01 0.161E-04 -.153E-02 0.179E-02
-.105E+01 0.830E+01 0.286E+03 0.178E+01 -.787E+01 -.286E+03 -.232E+00 -.926E+00 0.309E+00 -.502E-03 -.468E-02 0.216E-02
0.180E+02 -.265E+02 0.170E+03 -.192E+02 0.294E+02 -.178E+03 0.178E+01 -.478E+01 0.604E+01 0.387E-03 0.298E-03 0.376E-02
0.159E+01 -.291E+01 0.514E+03 -.172E+01 0.328E+01 -.517E+03 0.154E+00 -.403E+00 0.261E+01 -.891E-03 -.164E-03 0.233E-02
0.210E+02 -.676E+02 0.184E+03 -.213E+02 0.669E+02 -.192E+03 0.131E+01 0.544E+00 0.722E+01 -.493E-03 0.337E-02 0.519E-02
-.698E+01 -.241E+01 0.420E+03 0.712E+01 0.225E+01 -.421E+03 0.872E-01 0.184E+00 0.165E+01 0.543E-03 0.847E-02 0.448E-02
0.558E+01 -.180E+01 0.412E+03 -.568E+01 0.165E+01 -.414E+03 0.117E+00 0.146E+00 0.139E+01 -.122E-02 0.711E-02 0.388E-02
0.238E+01 -.108E+02 0.288E+03 -.354E+01 0.101E+02 -.288E+03 0.975E+00 0.461E+00 0.515E+00 -.117E-02 0.344E-02 0.362E-02
-.656E+01 -.466E+01 0.191E+03 0.705E+01 0.382E+01 -.196E+03 -.974E+00 0.938E+00 0.260E+01 -.106E-02 0.765E-02 0.236E-02
-.135E+01 -.206E+01 0.518E+03 0.152E+01 0.184E+01 -.521E+03 -.130E+00 0.175E+00 0.264E+01 -.641E-03 0.778E-02 0.192E-02
-.229E+02 0.226E+02 0.226E+03 0.232E+02 -.227E+02 -.235E+03 -.715E+00 -.452E+00 0.940E+01 -.190E-02 0.571E-02 0.685E-02
-.441E+01 0.520E+01 0.421E+03 0.429E+01 -.523E+01 -.422E+03 -.534E-01 -.173E+00 0.107E+01 0.357E-03 -.817E-03 0.545E-02
-.690E+01 0.342E+01 0.410E+03 0.712E+01 -.343E+01 -.411E+03 -.301E+00 -.722E-01 0.137E+01 -.181E-04 0.216E-02 0.544E-02
-.197E+02 0.485E+01 0.299E+03 0.192E+02 -.509E+01 -.299E+03 0.519E+00 0.429E+00 0.151E+00 0.191E-04 0.640E-02 0.638E-02
-.568E+02 0.302E+02 0.204E+03 0.548E+02 -.289E+02 -.207E+03 0.183E+01 -.176E+01 0.247E+01 0.103E-02 -.308E-02 0.423E-02
-.371E+01 0.339E+01 0.521E+03 0.364E+01 -.357E+01 -.523E+03 0.177E-01 0.209E+00 0.243E+01 0.518E-03 0.178E-03 -.858E-04
-.329E+02 0.359E+02 0.187E+03 0.329E+02 -.373E+02 -.195E+03 -.834E+00 0.332E+01 0.954E+01 -.200E-02 -.563E-02 0.996E-02
-.287E+00 0.522E+01 0.411E+03 0.266E+00 -.490E+01 -.412E+03 -.272E+00 -.531E+00 0.163E+01 -.486E-03 -.782E-02 0.283E-02
-.440E+01 0.741E+01 0.404E+03 0.449E+01 -.704E+01 -.405E+03 0.550E-01 -.213E+00 0.117E+01 0.739E-03 -.771E-02 0.316E-02
-.915E+01 0.201E+02 0.301E+03 0.961E+01 -.197E+02 -.300E+03 -.142E+00 -.720E+00 -.154E+01 0.290E-03 -.475E-02 0.623E-02
-.168E+01 0.420E+01 0.515E+03 0.172E+01 -.364E+01 -.518E+03 0.359E-02 -.628E+00 0.287E+01 0.486E-03 -.766E-02 0.824E-03
-.417E+01 -.543E+01 0.407E+03 0.429E+01 0.497E+01 -.408E+03 0.534E-01 0.477E+00 0.157E+01 0.111E-02 -.442E-02 0.141E-02
-.743E+01 -.105E+02 0.277E+03 0.664E+01 0.104E+02 -.278E+03 0.385E+00 0.862E+00 0.168E+01 0.777E-03 -.573E-02 0.204E-02
0.419E+01 0.120E+01 0.400E+03 -.417E+01 -.137E+01 -.402E+03 -.124E+00 0.135E+00 0.102E+01 -.640E-03 -.674E-02 0.192E-02
-.118E+02 -.153E+02 0.174E+03 0.129E+02 0.137E+02 -.181E+03 -.129E+01 0.231E+01 0.599E+01 0.228E-03 -.220E-02 0.295E-03
-.873E+00 -.162E+01 0.511E+03 0.990E+00 0.120E+01 -.513E+03 -.980E-01 0.399E+00 0.246E+01 0.209E-03 -.530E-02 0.201E-02
0.417E+02 -.230E+02 0.160E+03 -.404E+02 0.227E+02 -.168E+03 0.284E-01 0.124E+01 0.860E+01 -.125E-02 -.180E-02 0.146E-02
-.207E+00 -.308E+01 0.514E+03 0.438E+00 0.305E+01 -.518E+03 -.259E+00 0.631E-01 0.299E+01 0.718E-03 -.275E-02 0.213E-02
-.806E-01 -.103E+02 0.426E+03 0.232E+00 0.101E+02 -.428E+03 -.234E-01 0.719E-01 0.155E+01 0.856E-03 0.593E-02 0.324E-02
0.508E+01 -.274E+02 0.290E+03 -.545E+01 0.273E+02 -.292E+03 0.837E-01 0.521E+00 0.177E+01 0.341E-03 0.119E-02 0.319E-02
-.637E+01 -.101E+02 0.410E+03 0.630E+01 0.994E+01 -.411E+03 0.787E-01 0.119E+00 0.989E+00 0.121E-02 0.377E-02 0.211E-02
-.137E+02 -.793E+01 0.294E+03 0.123E+02 0.741E+01 -.294E+03 0.114E+01 0.348E+00 -.348E+00 0.835E-03 -.912E-03 0.837E-03
-.267E+01 -.245E+02 0.211E+03 0.400E+01 0.234E+02 -.216E+03 -.126E+01 0.679E+00 0.604E+01 0.121E-02 0.453E-02 0.561E-02
-.190E+01 -.669E+01 0.521E+03 0.198E+01 0.625E+01 -.524E+03 -.642E-01 0.445E+00 0.293E+01 0.877E-03 0.492E-02 0.220E-02
0.153E+02 0.479E+02 0.184E+03 -.168E+02 -.482E+02 -.193E+03 0.413E+00 0.107E+01 0.101E+02 0.143E-02 0.905E-02 0.518E-02
0.373E+01 -.326E+01 0.522E+03 -.367E+01 0.312E+01 -.525E+03 -.872E-01 0.231E+00 0.261E+01 -.300E-03 0.631E-02 0.174E-02
0.550E+01 0.339E+01 0.407E+03 -.568E+01 -.340E+01 -.409E+03 -.453E-01 -.118E+00 0.131E+01 0.230E-03 0.488E-02 0.488E-02
0.140E+02 0.108E+02 0.290E+03 -.127E+02 -.102E+02 -.289E+03 -.136E+01 -.607E+00 -.768E-01 -.933E-03 0.709E-02 0.555E-02
0.320E+01 0.307E+01 0.424E+03 -.325E+01 -.269E+01 -.425E+03 0.178E+00 -.198E+00 0.121E+01 0.378E-03 0.691E-02 0.463E-02
-.280E+01 0.458E+01 0.323E+03 0.221E+01 -.485E+01 -.322E+03 0.984E+00 -.482E+00 -.802E+00 0.760E-03 0.675E-02 0.587E-02
0.336E+02 -.304E+02 0.191E+03 -.343E+02 0.325E+02 -.196E+03 0.903E+00 -.492E+01 0.291E+01 0.407E-03 0.151E-02 0.793E-02
0.377E+01 0.174E+01 0.521E+03 -.370E+01 -.200E+01 -.524E+03 -.551E-01 0.210E+00 0.257E+01 0.689E-04 0.561E-02 0.170E-03
0.143E+02 -.296E+02 0.188E+03 -.148E+02 0.296E+02 -.193E+03 0.436E+00 -.126E+01 0.473E+01 0.496E-03 -.762E-02 0.533E-02
-.871E-01 0.164E+01 0.515E+03 0.830E-02 -.192E+01 -.518E+03 0.449E-01 0.333E+00 0.269E+01 -.702E-04 0.354E-02 0.255E-03
0.234E+01 0.608E+01 0.407E+03 -.241E+01 -.627E+01 -.408E+03 0.678E-01 0.323E+00 0.165E+01 -.418E-03 -.670E-02 0.459E-02
-.936E+00 0.152E+01 0.283E+03 0.140E+01 -.139E+01 -.282E+03 -.584E+00 0.275E+00 0.176E+00 0.684E-03 -.314E-02 0.705E-02
0.849E+01 0.465E+01 0.417E+03 -.837E+01 -.478E+01 -.418E+03 -.193E+00 0.768E-01 0.141E+01 -.957E-03 -.397E-02 0.568E-02
0.153E+02 -.694E+01 0.286E+03 -.153E+02 0.662E+01 -.286E+03 -.230E+00 0.613E+00 0.210E+00 0.132E-04 -.184E-03 0.733E-02
-.772E+01 0.291E+01 0.159E+03 0.752E+01 -.322E+01 -.167E+03 -.666E+00 0.536E+00 0.772E+01 -.801E-03 -.326E-02 0.794E-02
0.260E+01 0.312E+01 0.516E+03 -.255E+01 -.342E+01 -.519E+03 -.249E-02 0.221E+00 0.257E+01 -.551E-03 -.571E-02 0.425E-03
0.130E+02 0.294E+02 0.155E+03 -.123E+02 -.290E+02 -.161E+03 0.706E+00 -.336E+00 0.555E+01 0.697E-03 -.550E-02 0.166E-02
-.145E+01 0.420E+01 0.513E+03 0.150E+01 -.421E+01 -.516E+03 -.117E+00 0.933E-01 0.285E+01 0.333E-03 -.723E-02 0.704E-03
0.504E+01 0.144E+02 0.280E+03 -.522E+01 -.144E+02 -.279E+03 0.843E-01 -.424E+00 -.878E-01 -.145E-03 -.625E-02 0.409E-02
0.222E+01 0.248E+01 0.514E+03 -.228E+01 -.213E+01 -.517E+03 0.478E-01 -.288E+00 0.228E+01 -.662E-03 -.708E-02 0.135E-02
0.130E+02 -.304E+01 0.283E+03 -.115E+02 0.382E+01 -.283E+03 -.147E+01 -.318E+00 -.445E+00 -.503E-03 -.312E-02 0.125E-02
-.121E+01 -.507E+01 0.514E+03 0.107E+01 0.502E+01 -.516E+03 0.919E-01 0.488E-01 0.246E+01 -.275E-03 0.233E-02 0.268E-02
-.966E+01 -.248E+02 0.302E+03 0.927E+01 0.245E+02 -.302E+03 -.294E+00 0.124E+01 0.176E+00 0.665E-03 0.571E-02 0.462E-02
-.197E+01 -.689E+00 0.524E+03 0.224E+01 0.743E+00 -.527E+03 -.285E+00 -.422E-01 0.279E+01 0.299E-03 0.750E-02 0.103E-02
0.467E+01 0.821E+01 0.312E+03 -.360E+01 -.816E+01 -.312E+03 -.882E+00 -.143E+00 -.271E+00 -.281E-04 0.382E-02 0.778E-02
0.110E+01 0.412E+01 0.523E+03 -.109E+01 -.364E+01 -.526E+03 -.266E-01 -.429E+00 0.256E+01 -.881E-04 -.228E-02 0.189E-03
0.159E+02 0.147E+02 0.299E+03 -.131E+02 -.135E+02 -.299E+03 -.254E+01 -.114E+01 -.491E+00 -.480E-03 -.602E-02 0.674E-02
-.289E+02 0.347E+02 -.351E+03 0.364E+02 -.480E+02 0.361E+03 -.725E+01 0.133E+02 -.998E+01 0.328E-03 -.386E-02 0.291E-02
0.468E+02 -.201E+02 -.758E+03 -.611E+02 0.242E+02 0.776E+03 0.142E+02 -.415E+01 -.177E+02 -.114E-02 -.289E-02 0.512E-02
-.479E+02 0.383E+02 -.308E+03 0.567E+02 -.448E+02 0.316E+03 -.851E+01 0.662E+01 -.935E+01 0.201E-02 -.617E-02 0.251E-02
0.169E+02 0.391E+02 -.465E+02 -.115E+02 -.491E+02 0.441E+02 -.516E+01 0.102E+02 0.222E+01 0.314E-02 -.804E-02 0.786E-02
0.909E+01 0.135E+02 -.402E+03 -.894E+01 -.758E+01 0.411E+03 -.436E+00 -.585E+01 -.983E+01 0.285E-02 -.285E-02 0.611E-02
-.506E+02 0.908E+02 -.717E+03 0.531E+02 -.103E+03 0.734E+03 -.239E+01 0.123E+02 -.174E+02 0.153E-02 -.162E-02 0.848E-02
0.569E+01 0.787E+01 -.285E+03 -.149E+02 -.941E+01 0.299E+03 0.945E+01 0.155E+01 -.140E+02 -.509E-03 0.113E-01 0.463E-02
-.227E+02 -.405E+02 -.255E+03 0.286E+02 0.551E+02 0.259E+03 -.610E+01 -.147E+02 -.339E+01 0.894E-05 -.405E-02 0.820E-02
-.230E+02 0.558E+02 -.760E+02 0.209E+02 -.779E+02 0.704E+02 0.196E+01 0.218E+02 0.573E+01 -.116E-02 0.117E-01 0.137E-01
0.162E+00 -.828E+02 -.313E+03 -.558E+01 0.877E+02 0.314E+03 0.553E+01 -.479E+01 -.335E+00 -.231E-02 -.325E-02 0.101E-01
-.321E+02 -.730E+02 -.677E+03 0.496E+02 0.845E+02 0.687E+03 -.183E+02 -.113E+02 -.990E+01 0.159E-02 0.130E-01 0.830E-02
0.548E+01 0.142E+02 -.203E+03 -.551E+01 -.170E+02 0.206E+03 0.182E+00 0.264E+01 -.291E+01 0.111E-02 -.345E-02 0.287E-02
0.733E+01 -.441E+02 -.180E+03 -.955E+01 0.479E+02 0.180E+03 0.215E+01 -.407E+01 -.576E+00 0.931E-03 0.351E-02 0.818E-02
-.283E+02 -.528E+02 -.261E+03 0.309E+02 0.588E+02 0.263E+03 -.267E+01 -.601E+01 -.236E+01 -.531E-03 -.419E-02 0.504E-02
-.501E+02 -.945E+02 -.629E+03 0.645E+02 0.105E+03 0.639E+03 -.144E+02 -.105E+02 -.102E+02 0.478E-02 0.111E-02 0.522E-02
-.181E+02 0.530E+02 -.859E+02 0.223E+02 -.716E+02 0.834E+02 -.471E+01 0.188E+02 0.231E+01 -.130E-03 -.487E-02 0.220E-02
0.328E+02 -.270E+01 -.654E+03 -.481E+02 0.457E+01 0.665E+03 0.154E+02 -.154E+01 -.114E+02 0.107E-02 -.485E-02 0.633E-03
-.369E+02 -.668E+02 -.211E+03 0.505E+02 0.740E+02 0.202E+03 -.139E+02 -.702E+01 0.903E+01 0.156E-02 -.493E-02 0.245E-02
-.540E+02 0.352E+02 -.321E+03 0.566E+02 -.384E+02 0.315E+03 -.276E+01 0.296E+01 0.615E+01 -.411E-02 -.433E-02 0.881E-02
0.127E+02 -.320E+01 -.707E+02 -.259E+02 0.207E+02 0.695E+02 0.132E+02 -.171E+02 0.129E+01 0.148E-05 -.818E-03 0.929E-02
-.451E+02 0.639E+02 -.241E+03 0.523E+02 -.728E+02 0.244E+03 -.748E+01 0.888E+01 -.327E+01 -.820E-03 -.376E-02 0.611E-02
0.743E+02 0.543E+02 -.119E+03 -.776E+02 -.590E+02 0.114E+03 0.255E+01 0.456E+01 0.510E+01 -.441E-03 0.908E-02 0.929E-02
-.371E+02 -.184E+02 -.116E+03 0.389E+02 0.451E+01 0.118E+03 -.169E+01 0.140E+02 -.138E+01 0.244E-02 0.691E-02 0.127E-01
-.136E+03 0.249E+01 -.227E+03 0.156E+03 -.172E+01 0.224E+03 -.189E+02 -.106E+01 0.268E+01 -.370E-02 0.102E-01 0.886E-02
0.292E+01 0.576E+02 -.697E+03 -.828E-01 -.681E+02 0.712E+03 -.272E+01 0.108E+02 -.155E+02 0.378E-02 -.424E-02 0.101E-01
0.744E+02 0.123E+02 -.363E+03 -.850E+02 -.111E+02 0.383E+03 0.106E+02 -.137E+01 -.200E+02 0.188E-02 0.180E-02 0.104E-01
0.620E+02 0.742E+02 -.261E+03 -.625E+02 -.855E+02 0.259E+03 0.548E+00 0.115E+02 0.167E+01 0.789E-03 0.122E-01 0.103E-01
0.705E+02 -.396E+02 0.597E+02 -.809E+02 0.461E+02 -.665E+02 0.103E+02 -.665E+01 0.726E+01 -.143E-02 0.727E-02 0.844E-02
-.833E+01 -.239E+02 -.257E+03 0.175E+02 0.350E+02 0.247E+03 -.887E+01 -.112E+02 0.105E+02 0.346E-02 0.951E-02 0.722E-02
0.177E+02 0.299E+01 -.382E+03 -.192E+02 -.130E+02 0.394E+03 0.177E+01 0.103E+02 -.116E+02 -.157E-03 -.167E-02 0.523E-02
0.385E+02 -.255E+02 -.563E+03 -.598E+02 0.371E+02 0.561E+03 0.218E+02 -.121E+02 0.237E+01 -.301E-02 -.417E-02 0.575E-02
0.337E+01 -.571E+02 -.492E+03 0.132E+02 0.623E+02 0.492E+03 -.165E+02 -.529E+01 0.576E+00 0.117E-02 -.117E-02 0.817E-02
0.177E+02 -.152E+02 -.791E+02 -.252E+02 0.256E+02 0.772E+02 0.772E+01 -.101E+02 0.209E+01 0.134E-03 -.448E-02 0.418E-02
0.673E+02 0.527E+02 -.259E+03 -.802E+02 -.493E+02 0.259E+03 0.127E+02 -.404E+01 0.368E-01 -.306E-02 -.327E-02 0.938E-02
0.685E+01 -.563E+02 -.329E+03 -.336E+01 0.672E+02 0.339E+03 -.398E+01 -.108E+02 -.969E+01 -.273E-02 -.530E-02 0.291E-02
0.144E+02 0.142E+02 0.772E+02 -.139E+02 -.173E+02 -.878E+02 -.377E+00 0.336E+01 0.107E+02 -.110E-02 -.351E-02 0.136E-01
-.313E+02 0.127E+03 -.617E+03 0.311E+02 -.153E+03 0.607E+03 -.875E-01 0.267E+02 0.101E+02 -.210E-02 0.105E-01 -.405E-02
0.315E+02 -.119E+02 -.279E+03 -.306E+02 0.141E+02 0.281E+03 -.495E+00 -.211E+01 -.209E+01 0.385E-02 -.689E-03 0.133E-03
-.493E+02 -.123E+02 -.335E+03 0.472E+02 0.107E+02 0.336E+03 0.183E+01 0.145E+01 -.180E+01 -.275E-02 -.701E-03 0.544E-02
0.133E+02 -.146E+02 -.321E+03 -.898E+01 0.126E+02 0.318E+03 -.429E+01 0.215E+01 0.271E+01 0.374E-02 0.211E-02 0.360E-02
0.257E+01 0.321E+02 -.342E+03 0.182E+00 -.305E+02 0.343E+03 -.280E+01 -.160E+01 -.118E+01 0.122E-03 0.655E-03 0.149E-02
0.189E+02 -.385E+02 -.333E+03 -.119E+02 0.377E+02 0.329E+03 -.707E+01 0.930E+00 0.380E+01 0.140E-02 -.110E-02 0.267E-02
0.893E+01 -.414E+01 -.356E+03 -.100E+02 0.481E+01 0.357E+03 0.116E+01 -.553E+00 -.538E+00 0.564E-03 -.227E-02 0.153E-02
-.388E+01 0.196E+02 -.249E+03 0.459E+01 -.162E+02 0.249E+03 -.773E+00 -.345E+01 -.645E+00 0.126E-02 -.281E-02 0.104E-02
-.107E+02 -.245E+02 -.365E+03 0.954E+01 0.209E+02 0.363E+03 0.935E+00 0.363E+01 0.252E+01 0.117E-03 -.203E-02 0.109E-02
0.301E+00 0.107E+02 -.344E+03 -.694E+00 -.937E+01 0.344E+03 0.805E+00 -.117E+01 -.401E+00 -.198E-02 -.143E-02 0.276E-02
0.154E+02 0.592E+02 -.298E+03 -.107E+02 -.610E+02 0.297E+03 -.452E+01 0.259E+01 -.813E-02 0.303E-02 0.137E-03 0.412E-02
-.445E+02 -.763E+02 -.264E+03 0.444E+02 0.709E+02 0.265E+03 0.640E-02 0.560E+01 -.521E+00 -.397E-03 0.644E-02 -.125E-02
-.450E+02 0.672E+01 -.279E+03 0.421E+02 -.554E+01 0.281E+03 0.309E+01 -.120E+01 -.197E+01 0.511E-03 0.489E-02 0.232E-02
-.309E+02 0.242E+02 -.270E+03 0.263E+02 -.276E+02 0.270E+03 0.471E+01 0.376E+01 0.301E+00 -.255E-02 -.233E-02 0.527E-02
0.355E+02 0.152E+02 -.203E+03 -.362E+02 -.139E+02 0.205E+03 0.102E+01 -.102E+01 -.206E+01 0.568E-03 0.373E-02 0.229E-02
0.316E+02 -.348E+02 -.400E+03 -.308E+02 0.389E+02 0.397E+03 -.728E+00 -.402E+01 0.240E+01 0.550E-03 0.458E-02 0.146E-02
0.184E+02 0.116E+02 -.199E+03 -.203E+02 -.768E+01 0.198E+03 0.207E+01 -.447E+01 0.102E+01 -.942E-03 0.360E-02 0.308E-02
-.390E+01 -.108E+02 -.325E+03 0.543E+01 0.135E+02 0.319E+03 -.204E+01 -.245E+01 0.529E+01 0.105E-02 -.596E-03 0.148E-02
-.328E+02 -.202E+01 -.377E+03 0.328E+02 -.116E+01 0.377E+03 0.139E+00 0.332E+01 -.840E-01 -.311E-02 -.492E-02 0.167E-02
0.116E+02 0.216E+02 -.247E+03 -.129E+02 -.184E+02 0.250E+03 0.153E+01 -.293E+01 -.201E+01 -.124E-02 0.263E-03 0.126E-02
0.577E+01 0.269E+02 -.420E+03 -.689E+01 -.226E+02 0.419E+03 0.110E+01 -.410E+01 0.812E+00 -.219E-02 -.129E-02 -.593E-03
-.290E+02 -.191E+02 -.337E+03 0.290E+02 0.158E+02 0.337E+03 0.864E+00 0.278E+01 0.567E-01 -.206E-02 -.292E-02 0.131E-02
0.490E+02 0.235E+02 -.349E+03 -.445E+02 -.260E+02 0.350E+03 -.474E+01 0.194E+01 -.829E+00 0.394E-02 -.398E-02 0.286E-02
-.114E+02 0.404E+02 -.330E+03 0.110E+02 -.383E+02 0.330E+03 0.783E+00 -.195E+01 -.131E+00 -.844E-03 0.110E-01 0.493E-02
0.127E+02 -.163E+02 -.291E+03 -.157E+02 0.180E+02 0.292E+03 0.289E+01 -.125E+01 -.161E+01 -.398E-03 -.160E-02 0.165E-02
-.517E+01 -.131E-01 -.270E+03 0.519E+01 -.966E-02 0.270E+03 -.146E-01 0.239E-01 -.114E+00 0.416E-03 -.995E-03 0.198E-02
0.134E+03 -.767E+01 -.563E+03 -.134E+03 0.720E+01 0.563E+03 -.387E+00 0.936E+00 0.102E+01 -.284E-02 0.104E-02 -.295E-02
0.489E+00 -.788E+02 -.553E+03 -.118E+01 0.814E+02 0.559E+03 0.550E+00 -.270E+01 -.513E+01 -.327E-02 0.586E-02 0.674E-03
-.822E+02 0.323E+02 -.601E+03 0.829E+02 -.318E+02 0.600E+03 0.966E+00 0.183E+01 -.537E+00 -.368E-02 -.909E-03 -.258E-02
0.436E+02 -.299E+02 -.688E+02 -.482E+02 0.329E+02 0.689E+02 0.460E+01 -.301E+01 -.132E+00 -.172E-04 -.118E-03 0.567E-03
0.982E+01 0.507E+02 -.788E+02 -.109E+02 -.559E+02 0.805E+02 0.111E+01 0.513E+01 -.169E+01 0.646E-05 -.430E-03 0.291E-03
-.217E+02 0.138E+01 -.324E+02 0.237E+02 -.152E+01 0.273E+02 -.198E+01 0.143E+00 0.512E+01 0.197E-03 -.323E-03 0.711E-03
0.424E+02 0.577E+02 -.136E+03 -.441E+02 -.620E+02 0.136E+03 0.203E+01 0.485E+01 0.817E-01 -.808E-03 -.471E-03 -.386E-03
0.491E+02 -.396E+02 -.108E+03 -.522E+02 0.427E+02 0.105E+03 0.308E+01 -.317E+01 0.330E+01 -.792E-03 0.946E-03 -.101E-02
0.302E+02 -.273E+02 -.177E+03 -.307E+02 0.287E+02 0.181E+03 0.993E+00 -.201E+01 -.434E+01 -.955E-03 0.266E-03 -.673E-03
-.145E+02 -.785E+02 -.125E+03 0.157E+02 0.833E+02 0.124E+03 -.109E+01 -.518E+01 0.693E+00 -.382E-03 0.137E-02 -.148E-02
0.243E+02 0.864E+01 -.122E+03 -.251E+02 -.851E+01 0.124E+03 0.353E+00 0.496E+00 -.200E+01 -.559E-03 0.765E-03 -.241E-04
-.371E+02 -.222E+02 -.899E+02 0.408E+02 0.244E+02 0.933E+02 -.375E+01 -.225E+01 -.336E+01 0.200E-03 -.440E-04 0.343E-03
-.221E+02 -.460E+02 -.164E+03 0.230E+02 0.491E+02 0.167E+03 -.901E+00 -.405E+01 -.285E+01 -.496E-03 0.244E-03 -.707E-03
0.106E+02 0.555E+02 -.165E+03 -.135E+02 -.613E+02 0.169E+03 0.217E+01 0.477E+01 -.338E+01 -.794E-03 -.526E-03 -.349E-03
-.641E+02 0.200E+02 -.122E+03 0.680E+02 -.212E+02 0.120E+03 -.445E+01 0.139E+01 0.218E+01 -.419E-03 0.640E-04 -.641E-03
-----------------------------------------------------------------------------------------------
0.213E+02 -.205E+02 -.574E+02 0.568E-13 -.490E-12 0.750E-11 -.215E+02 0.206E+02 0.569E+02 -.772E-02 0.275E-01 0.518E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.024441 -0.902999 -0.419944
-2.39143 18.28492 10.79530 -1.377289 -0.331765 0.030101
8.90215 15.88120 8.06106 0.032484 -0.070949 0.024569
0.13751 17.08306 8.06106 0.131569 0.156939 0.036263
-0.53805 18.88584 9.42818 0.495769 -0.506108 0.237746
-1.04031 14.67935 10.79530 0.588095 -1.902086 -1.355368
-1.71587 16.48213 6.69394 0.023241 -0.036249 -0.079856
7.72433 13.47749 10.79530 0.972274 -0.186806 0.117621
6.54652 11.07378 8.06106 0.225765 0.030031 0.022083
10.25328 12.27563 8.06106 0.017795 -0.000929 -0.048274
9.57771 14.07842 9.42818 -0.184022 -0.184560 0.293154
9.07546 9.87192 10.79530 -0.486249 0.110060 -1.704402
8.39990 11.67470 6.69394 0.037509 -0.035227 -0.140550
5.36870 8.67006 10.79530 -0.403369 -0.570650 1.079930
4.19088 6.26635 8.06106 -0.178057 -0.201821 -0.039605
7.89764 7.46821 8.06106 -0.078747 -0.079252 0.035940
7.22208 9.27099 9.42818 0.003749 0.192486 0.413443
6.71982 5.06449 10.79530 -0.177249 -0.494454 -0.955666
6.04426 6.86728 6.69394 -0.049738 0.025454 -0.024095
3.01306 3.86264 10.79530 -0.823415 1.944797 1.294563
1.83524 1.45892 8.06106 -0.292985 -0.221316 0.081488
5.54200 2.66078 8.06106 0.146230 0.154652 0.001340
4.86644 4.46357 9.42818 0.324317 -0.346055 -0.271136
3.68862 2.05985 6.69394 0.050639 -0.078092 -0.076608
3.84427 18.28492 8.06106 0.184021 0.016907 0.003708
6.21756 0.85800 9.42818 -0.399682 0.691721 0.479014
10.59988 0.25707 8.06106 -0.103203 -0.040867 -0.111814
6.37321 17.08306 10.79530 -0.134951 0.739924 -0.453215
5.69765 18.88584 6.69394 0.020570 -0.026886 -0.097761
2.66645 15.88120 10.79530 1.285017 0.972052 -0.280885
1.99089 17.68399 6.69394 -0.025489 0.027564 -0.187185
1.48863 13.47749 8.06106 0.130266 -0.137492 0.014294
0.81307 15.28027 9.42818 -0.289726 0.420586 0.462873
5.19539 14.67935 8.06106 0.017185 -0.028506 -0.015747
4.51983 16.48213 9.42818 -0.186067 -0.176071 -0.071844
4.01758 12.27563 10.79530 0.065812 -0.461567 0.358385
3.34201 14.07842 6.69394 0.020175 0.005453 -0.177743
0.31082 11.07378 10.79530 -1.066104 0.763090 0.904338
-0.36475 12.87656 6.69394 -0.030479 0.105352 -0.084487
-0.86700 8.67006 8.06106 -0.227734 -0.120460 0.019713
-1.54256 10.47285 9.42818 0.015448 0.049261 0.383450
2.83976 9.87192 8.06106 0.134769 0.189719 0.053481
2.16420 11.67470 9.42818 0.403867 -0.749693 -0.238043
1.66194 7.46821 10.79530 0.256078 -2.873955 -1.962002
0.98638 9.27099 6.69394 0.018944 -0.045632 -0.031281
10.42658 6.26635 10.79530 -0.096352 -1.238361 -0.158526
9.75102 8.06914 6.69394 -0.032977 0.055074 -0.124048
9.24876 3.86264 8.06106 -0.002806 0.123529 0.044983
8.57320 5.66542 9.42818 -0.117508 0.401927 0.444967
0.48412 5.06449 8.06106 -0.070508 -0.058619 0.043874
-0.19144 6.86728 9.42818 -0.204705 0.298357 0.429935
11.77770 2.66078 10.79530 -0.867955 0.220512 -0.222065
11.10214 4.46357 6.69394 0.041840 -0.088180 -0.125661
8.07094 1.45892 10.79530 1.378361 -0.024208 -0.614794
7.39538 3.26171 6.69394 -0.066366 0.076989 -0.194570
9.92432 2.05985 9.42818 -0.095874 -0.388625 0.260758
-0.01814 0.85800 6.69394 -0.011070 0.044589 -0.076430
8.22659 17.68399 9.42818 0.042207 0.455733 0.084868
7.04877 15.28027 6.69394 -0.044767 0.000387 -0.094612
5.87095 12.87656 9.42818 -0.685531 0.972610 0.056568
4.69314 10.47285 6.69394 -0.008752 0.018629 -0.127519
3.51532 8.06914 9.42818 0.189481 -0.084016 -0.054068
2.33750 5.66542 6.69394 -0.013847 0.046109 -0.104411
1.15968 3.26171 9.42818 0.237570 0.057051 -0.243279
6.73143 16.66149 12.42409 0.243500 -0.019289 0.077729
8.01420 19.03901 14.02543 -0.126873 -0.010603 -0.257784
8.60414 2.12892 12.30222 0.301724 0.058772 -0.378280
10.55278 4.68763 11.60006 0.239551 0.157340 -0.120026
11.35442 2.48417 12.49335 -0.286337 0.042592 -0.148727
8.12139 7.14341 14.06930 0.110837 0.358210 -0.263341
9.20981 9.53259 12.39655 0.258463 0.018227 0.533301
10.47167 7.08906 12.29813 -0.209544 -0.057943 0.392377
7.72803 12.01120 11.77752 -0.164137 -0.282959 0.144893
8.52042 14.14624 12.34342 0.112180 0.117459 0.243196
10.24866 11.94484 13.69620 -0.798172 0.143210 0.121721
9.46450 17.21027 12.04446 0.158858 -0.248057 0.103332
3.20584 13.32346 11.96261 -0.077135 -0.230813 -0.040013
3.78902 15.83044 12.14533 -0.047082 -0.016251 -0.042171
5.63518 13.65872 13.40838 0.006407 -0.025457 0.055736
2.15636 18.20010 11.69412 -0.507218 0.191350 -0.226693
6.30628 1.25657 13.44215 0.101242 0.315824 -0.151886
5.04770 18.38273 12.08630 -0.247636 0.091789 0.084288
4.10829 4.12696 12.31156 -0.199232 -0.219971 0.046344
6.03956 6.25298 11.74533 0.044454 0.350132 0.126235
6.86418 3.99598 12.13242 -0.282227 -0.015245 -0.083528
4.08987 9.01983 12.06387 -0.807275 -0.150902 -0.041710
4.93404 11.33872 11.90101 0.054949 0.100232 0.127613
6.34488 8.62679 12.34246 0.659438 -0.280990 0.018531
0.11930 5.41819 13.74410 0.122028 0.316881 -0.020447
1.58730 7.65782 12.47013 -0.052293 -0.233052 -0.065182
-0.39523 10.33738 12.30195 0.026693 0.283643 0.177694
0.08810 12.85992 11.20781 -0.018576 -0.077926 0.534362
1.93738 10.85797 12.30644 0.282477 -0.161555 -0.361670
-1.32582 14.98804 12.45303 0.273987 0.266683 0.500976
-0.43257 17.58412 13.13979 0.443708 -0.447323 0.366826
1.37643 14.96865 12.76480 0.029240 -0.088173 0.674814
0.43331 0.54036 11.65550 0.237653 0.340900 0.250248
2.09800 3.01637 12.08464 -0.128241 -0.628867 0.161856
3.60894 0.73720 12.28982 -0.499243 0.097792 0.096973
2.07697 5.57407 11.21438 0.173069 0.289890 0.167122
4.73542 8.85554 14.72280 -0.239463 0.422820 -0.264115
9.78292 3.49749 12.83637 0.428470 0.059677 -0.218118
9.50848 8.05693 13.59797 -0.226944 -0.167596 -0.199200
8.73080 12.54805 13.22126 0.018994 0.058853 -0.323464
8.15035 17.42523 13.46509 -0.051987 0.043450 -0.116361
4.12713 14.38855 13.14267 -0.096164 0.098604 -0.038662
5.02461 16.86459 13.18497 0.068980 0.117775 0.350427
3.51112 18.93539 12.76631 -0.069935 -0.014418 0.208698
7.23845 2.71346 13.38853 -0.207210 0.061773 0.241404
5.45495 4.85339 13.16653 0.411912 0.201083 0.073731
6.56421 7.05153 13.34179 0.141947 0.723153 -0.161811
5.27644 9.69893 13.27388 -0.112325 0.282156 0.438972
6.15643 12.05852 13.02429 0.175683 -0.019355 -0.154473
1.56882 5.78812 12.93722 0.144774 0.320561 0.231595
2.46911 9.19825 12.74318 0.254136 0.344377 0.300220
0.79669 11.02670 13.73368 0.043137 -0.007563 -0.280414
1.40935 13.26585 12.35342 0.196928 -0.578197 0.240384
0.05196 15.94667 13.17206 -0.511106 0.193721 -0.287362
1.06285 18.48989 13.38423 0.171511 0.140540 0.312464
1.90152 1.30114 12.60138 0.165231 0.279671 0.073950
2.93435 3.68057 13.71008 -0.017062 0.229255 -0.473748
12.00491 1.07455 13.37196 0.851071 -0.514052 0.140985
10.93199 5.71803 13.52857 -0.243696 -0.576007 -0.240319
10.64034 10.27001 13.42791 0.378220 0.103338 -0.154433
9.47685 15.53665 12.91880 -0.135004 0.378521 -0.003216
6.60478 9.21606 22.52860 0.002774 -0.000395 0.004409
2.95509 9.46930 16.34151 -0.310025 0.466805 1.222708
4.43687 9.54806 15.95700 -0.142540 -0.124459 0.786473
5.32069 9.02065 17.10322 1.647578 2.299247 -1.300965
5.68710 9.81568 22.55270 -0.013555 0.008993 -0.000971
6.38289 8.19567 22.86276 -0.001529 -0.014954 0.004302
6.99866 9.18830 21.50557 0.007667 -0.000495 -0.020520
2.53289 8.43498 16.32231 0.326956 0.485931 0.037269
2.35422 10.09594 15.67851 -0.059049 -0.004020 0.079868
2.75603 9.93184 17.36719 0.558731 -0.674505 -0.799636
4.66754 10.63157 15.79482 0.087045 -0.338334 0.180249
1.97995 9.18266 14.29501 -0.450818 0.625271 -0.533300
7.35060 9.66424 23.19572 0.011259 0.004720 0.007671
5.51517 9.92515 17.75478 -0.046459 -0.986726 -0.154475
4.93593 8.21613 17.66744 -0.720555 -1.103078 0.672897
6.29795 8.72137 16.63297 -0.499850 0.153222 0.566221
-----------------------------------------------------------------------------------
total drift: -0.130052 0.071248 0.072121
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -782.9379764720 eV
energy without entropy= -783.0372923176 energy(sigma->0) = -782.97108175
d Force = 0.1982754E+00[-0.297E-01, 0.426E+00] d Energy = 0.1970028E+00 0.127E-02
d Force = 0.4859132E+03[ 0.489E+03, 0.483E+03] d Ewald = 0.4859339E+03-0.207E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.3563243E+00 (-0.3394767E+02)
number of electron 577.9999639 magnetization
augmentation part 8.5100381 magnetization
free energy = -0.782581646147E+03 energy without entropy= -0.782698403022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.9047621E+00 (-0.1010632E+01)
number of electron 577.9999638 magnetization
augmentation part 8.5619400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
0.7065
free energy = -0.783486408207E+03 energy without entropy= -0.783594472237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.5839483E-01 (-0.1791353E-01)
number of electron 577.9999638 magnetization
augmentation part 8.5538699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1446
1.1446 1.1446
free energy = -0.783428013376E+03 energy without entropy= -0.783544859051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.1173484E-01 (-0.2669518E-01)
number of electron 577.9999639 magnetization
augmentation part 8.4831550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0370
1.5962 1.0203 0.4944
free energy = -0.783416278537E+03 energy without entropy= -0.783518457416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.1325524E-01 (-0.1160860E-01)
number of electron 577.9999639 magnetization
augmentation part 8.4997051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
1.7137 0.8740 0.5833 0.5833
free energy = -0.783403023301E+03 energy without entropy= -0.783520279926E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.3079068E-02 (-0.1659595E-02)
number of electron 577.9999639 magnetization
augmentation part 8.4886373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0793
2.1538 0.9928 0.9928 0.8420 0.4152
free energy = -0.783399944233E+03 energy without entropy= -0.783515435236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.1043532E-05 (-0.1937493E-02)
number of electron 577.9999639 magnetization
augmentation part 8.5006432 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
2.1899 0.9055 0.9055 0.8876 0.8876 0.4385
free energy = -0.783399945277E+03 energy without entropy= -0.783514893737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.8655634E-04 (-0.1903028E-03)
number of electron 577.9999639 magnetization
augmentation part 8.5011321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
2.2962 1.1296 1.1296 0.9183 0.9183 0.6602 0.4363
free energy = -0.783399858720E+03 energy without entropy= -0.783515631558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 9) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.2821977E-04 (-0.1035217E-03)
number of electron 577.9999639 magnetization
augmentation part 8.5020221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
2.3833 1.1982 1.1982 0.9907 0.9907 0.6520 0.4357 0.5370
free energy = -0.783399886940E+03 energy without entropy= -0.783515646951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 10) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.5440663E-04 (-0.5813335E-04)
number of electron 577.9999639 magnetization
augmentation part 8.5010577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
2.3603 1.4947 0.9771 0.9615 0.9615 0.7886 0.7886 0.4287 0.4287
free energy = -0.783399941347E+03 energy without entropy= -0.783515863934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 11) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.1785865E-04 (-0.1387043E-04)
number of electron 577.9999639 magnetization
augmentation part 8.5011562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.5171 1.7121 0.8742 0.8742 0.9378 0.9378 0.9108 0.7944 0.4357 0.4357
free energy = -0.783399959205E+03 energy without entropy= -0.783515877880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 12) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.2069573E-06 (-0.1169900E-04)
number of electron 577.9999639 magnetization
augmentation part 8.5012549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
2.5914 1.7701 0.9035 0.9035 1.0309 1.0309 0.7583 0.6696 0.6696 0.4340
0.4720
free energy = -0.783399959412E+03 energy without entropy= -0.783515809900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 13) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.1248340E-04 (-0.5352763E-05)
number of electron 577.9999639 magnetization
augmentation part 8.5017742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
2.6173 1.8365 1.1203 1.1203 0.9170 0.9170 0.7338 0.7338 0.7330 0.5876
0.4369 0.5026
free energy = -0.783399971896E+03 energy without entropy= -0.783515780767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 14) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.1596169E-04 (-0.1428638E-05)
number of electron 577.9999639 magnetization
augmentation part 8.5018178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
2.6672 1.8497 1.2096 1.2096 0.8827 0.8827 0.8606 0.8606 0.8396 0.5992
0.5992 0.4362 0.4658
free energy = -0.783399987857E+03 energy without entropy= -0.783515804883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 15) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.1904703E-04 (-0.8184240E-06)
number of electron 577.9999639 magnetization
augmentation part 8.5018949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
2.6801 1.9856 1.3240 1.3240 0.9271 0.9271 0.8622 0.8622 0.8783 0.6573
0.6573 0.4367 0.4758 0.4758
free energy = -0.783400006904E+03 energy without entropy= -0.783515802240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 16) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1268555E-04 (-0.2207882E-06)
number of electron 577.9999639 magnetization
augmentation part 8.5019160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.8242 2.2612 1.3013 1.3013 0.9215 0.9215 1.0923 1.0923 0.7852 0.7852
0.7594 0.7594 0.4362 0.4637 0.5151
free energy = -0.783400019590E+03 energy without entropy= -0.783515825178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 17) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1837388E-04 (-0.4513804E-06)
number of electron 577.9999639 magnetization
augmentation part 8.5019407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.8746 2.3429 1.2963 1.2963 1.2148 1.2148 0.9240 0.9240 0.8343 0.7714
0.7714 0.6931 0.6931 0.4361 0.4820 0.4573
free energy = -0.783400037964E+03 energy without entropy= -0.783515840158E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 18) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7647021E-05 (-0.2039426E-06)
number of electron 577.9999639 magnetization
augmentation part 8.5019407 magnetization
free energy = -0.783400045611E+03 energy without entropy= -0.783515854798E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6856 2 -92.5849 3 -91.0786 4 -91.0227 5 -91.3186
6 -93.1344 7 -91.1646 8 -92.7395 9 -91.1208 10 -91.0414
11 -91.3783 12 -92.6440 13 -91.1321 14 -92.9850 15 -90.9616
16 -91.0271 17 -91.3456 18 -92.2748 19 -91.1870 20 -92.7422
21 -91.0519 22 -90.8993 23 -91.0568 24 -91.1616 25 -91.0967
26 -91.5160 27 -90.9653 28 -92.8174 29 -91.1766 30 -92.9943
31 -91.0941 32 -91.1384 33 -91.6632 34 -90.9064 35 -91.3032
36 -92.6201 37 -91.1395 38 -92.7762 39 -91.1841 40 -90.9948
41 -91.2613 42 -90.9498 43 -91.2126 44 -92.7065 45 -91.2273
46 -92.5486 47 -91.1489 48 -91.0480 49 -91.2274 50 -91.0072
51 -91.2655 52 -93.1123 53 -91.1779 54 -92.7261 55 -91.1074
56 -91.3136 57 -91.2166 58 -91.2522 59 -91.1969 60 -91.3367
61 -91.1742 62 -91.2848 63 -91.1651 64 -91.2614 65 -79.4750
66 -77.9110 67 -79.3733 68 -78.8079 69 -79.6675 70 -77.4989
71 -79.5121 72 -79.2160 73 -79.3304 74 -79.3522 75 -78.0147
76 -78.9135 77 -79.6464 78 -79.3139 79 -77.8500 80 -79.1494
81 -77.5675 82 -78.4309 83 -78.5152 84 -78.7496 85 -78.9608
86 -78.8413 87 -78.7252 88 -78.6718 89 -77.6605 90 -79.7870
91 -78.6918 92 -78.9470 93 -78.3744 94 -80.4375 95 -78.3808
96 -78.8346 97 -79.4775 98 -78.9876 99 -79.3819 100 -78.4301
101 -78.3094 102 -83.4287 103 -82.7582 104 -83.5951 105 -83.0642
106 -83.4211 107 -82.9947 108 -82.7689 109 -82.6489 110 -82.6718
111 -82.7234 112 -82.8414 113 -82.5097 114 -82.9994 115 -83.1103
116 -82.9773 117 -83.5186 118 -83.8614 119 -82.7730 120 -83.2204
121 -82.9608 122 -83.0979 123 -82.8602 124 -82.7153 125 -83.2586
126 -55.5054 127 -56.3673 128 -57.9022 129 -56.1858 130 -39.0418
131 -39.0249 132 -39.0589 133 -39.5783 134 -39.8370 135 -39.5083
136 -39.5526 137 -38.5661 138 -39.0207 139 -39.3591 140 -39.3896
141 -39.5757
E-fermi : -2.0318 XC(G=0): -3.2198 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3839 2.00000
2 -23.8739 2.00000
3 -23.6921 2.00000
4 -23.6717 2.00000
5 -23.6337 2.00000
6 -23.5536 2.00000
7 -23.4678 2.00000
8 -23.3934 2.00000
9 -23.3649 2.00000
10 -23.3072 2.00000
11 -23.2115 2.00000
12 -23.1066 2.00000
13 -23.0364 2.00000
14 -22.9755 2.00000
15 -22.9246 2.00000
16 -22.7145 2.00000
17 -22.6738 2.00000
18 -22.4347 2.00000
19 -22.3743 2.00000
20 -22.3360 2.00000
21 -22.3080 2.00000
22 -22.2140 2.00000
23 -22.1059 2.00000
24 -22.0465 2.00000
25 -21.8957 2.00000
26 -21.8156 2.00000
27 -21.8061 2.00000
28 -21.7289 2.00000
29 -21.5842 2.00000
30 -21.5655 2.00000
31 -21.5362 2.00000
32 -21.3100 2.00000
33 -21.2930 2.00000
34 -21.2477 2.00000
35 -21.0401 2.00000
36 -20.9118 2.00000
37 -20.8082 2.00000
38 -16.9036 2.00000
39 -14.8653 2.00000
40 -14.4266 2.00000
41 -13.2584 2.00000
42 -13.0650 2.00000
43 -13.0085 2.00000
44 -12.7148 2.00000
45 -12.6399 2.00000
46 -12.5580 2.00000
47 -12.5307 2.00000
48 -12.4659 2.00000
49 -12.4464 2.00000
50 -12.3615 2.00000
51 -12.3399 2.00000
52 -12.1881 2.00000
53 -12.1463 2.00000
54 -12.1195 2.00000
55 -11.9777 2.00000
56 -11.8664 2.00000
57 -11.7981 2.00000
58 -11.7578 2.00000
59 -11.6680 2.00000
60 -11.6545 2.00000
61 -11.5456 2.00000
62 -11.4922 2.00000
63 -11.4708 2.00000
64 -11.4485 2.00000
65 -11.3189 2.00000
66 -11.2690 2.00000
67 -11.2100 2.00000
68 -11.1597 2.00000
69 -11.1295 2.00000
70 -11.0507 2.00000
71 -11.0128 2.00000
72 -10.9865 2.00000
73 -10.9625 2.00000
74 -10.8639 2.00000
75 -10.7137 2.00000
76 -10.5999 2.00000
77 -10.5597 2.00000
78 -10.4908 2.00000
79 -10.4267 2.00000
80 -10.3932 2.00000
81 -10.3251 2.00000
82 -10.2578 2.00000
83 -10.1841 2.00000
84 -10.1719 2.00000
85 -10.0964 2.00000
86 -10.0369 2.00000
87 -10.0131 2.00000
88 -9.9530 2.00000
89 -9.8972 2.00000
90 -9.8619 2.00000
91 -9.8473 2.00000
92 -9.8106 2.00000
93 -9.7537 2.00000
94 -9.7192 2.00000
95 -9.7020 2.00000
96 -9.6735 2.00000
97 -9.6065 2.00000
98 -9.5951 2.00000
99 -9.5554 2.00000
100 -9.5097 2.00000
101 -9.4811 2.00000
102 -9.4239 2.00000
103 -9.3847 2.00000
104 -9.3609 2.00000
105 -9.3113 2.00000
106 -9.2655 2.00000
107 -9.2425 2.00000
108 -9.1652 2.00000
109 -9.1466 2.00000
110 -9.1269 2.00000
111 -9.0758 2.00000
112 -9.0078 2.00000
113 -8.9736 2.00000
114 -8.9575 2.00000
115 -8.9223 2.00000
116 -8.9076 2.00000
117 -8.8342 2.00000
118 -8.8057 2.00000
119 -8.7643 2.00000
120 -8.7447 2.00000
121 -8.6512 2.00000
122 -8.6149 2.00000
123 -8.6074 2.00000
124 -8.5529 2.00000
125 -8.5271 2.00000
126 -8.5078 2.00000
127 -8.4738 2.00000
128 -8.4227 2.00000
129 -8.4156 2.00000
130 -8.3726 2.00000
131 -8.3380 2.00000
132 -8.2968 2.00000
133 -8.2511 2.00000
134 -8.2307 2.00000
135 -8.1978 2.00000
136 -8.1428 2.00000
137 -8.1099 2.00000
138 -8.0809 2.00000
139 -8.0516 2.00000
140 -8.0145 2.00000
141 -7.9866 2.00000
142 -7.9716 2.00000
143 -7.9417 2.00000
144 -7.9344 2.00000
145 -7.8884 2.00000
146 -7.8158 2.00000
147 -7.7701 2.00000
148 -7.7468 2.00000
149 -7.6900 2.00000
150 -7.6681 2.00000
151 -7.5712 2.00000
152 -7.5511 2.00000
153 -7.5164 2.00000
154 -7.4424 2.00000
155 -7.4320 2.00000
156 -7.3948 2.00000
157 -7.3643 2.00000
158 -7.3370 2.00000
159 -7.3050 2.00000
160 -7.2586 2.00000
161 -7.2378 2.00000
162 -7.2081 2.00000
163 -7.1714 2.00000
164 -7.1443 2.00000
165 -7.1253 2.00000
166 -7.0908 2.00000
167 -7.0666 2.00000
168 -7.0549 2.00000
169 -7.0137 2.00000
170 -6.9926 2.00000
171 -6.9692 2.00000
172 -6.9361 2.00000
173 -6.9200 2.00000
174 -6.8459 2.00000
175 -6.8430 2.00000
176 -6.8283 2.00000
177 -6.8202 2.00000
178 -6.7998 2.00000
179 -6.7357 2.00000
180 -6.6942 2.00000
181 -6.6588 2.00000
182 -6.6207 2.00000
183 -6.5912 2.00000
184 -6.5698 2.00000
185 -6.5256 2.00000
186 -6.5038 2.00000
187 -6.4677 2.00000
188 -6.4403 2.00000
189 -6.4001 2.00000
190 -6.3788 2.00000
191 -6.3236 2.00000
192 -6.2895 2.00000
193 -6.2856 2.00000
194 -6.2609 2.00000
195 -6.2093 2.00000
196 -6.1754 2.00000
197 -6.1420 2.00000
198 -6.1222 2.00000
199 -6.0906 2.00000
200 -6.0658 2.00000
201 -6.0473 2.00000
202 -6.0141 2.00000
203 -5.9902 2.00000
204 -5.9562 2.00000
205 -5.9197 2.00000
206 -5.9079 2.00000
207 -5.8451 2.00000
208 -5.8303 2.00000
209 -5.7938 2.00000
210 -5.7829 2.00000
211 -5.7281 2.00000
212 -5.7092 2.00000
213 -5.6766 2.00000
214 -5.6353 2.00000
215 -5.6156 2.00000
216 -5.5872 2.00000
217 -5.5406 2.00000
218 -5.5147 2.00000
219 -5.4803 2.00000
220 -5.4561 2.00000
221 -5.3825 2.00000
222 -5.3164 2.00000
223 -5.2482 2.00000
224 -5.2112 2.00000
225 -5.1082 2.00000
226 -5.0041 2.00000
227 -4.9609 2.00000
228 -4.8676 2.00000
229 -4.7958 2.00000
230 -4.7379 2.00000
231 -4.7179 2.00000
232 -4.6998 2.00000
233 -4.6418 2.00000
234 -4.5617 2.00000
235 -4.5143 2.00000
236 -4.4802 2.00000
237 -4.4517 2.00000
238 -4.4441 2.00000
239 -4.4123 2.00000
240 -4.3826 2.00000
241 -4.3591 2.00000
242 -4.3500 2.00000
243 -4.3142 2.00000
244 -4.2513 2.00000
245 -4.1844 2.00000
246 -4.1762 2.00000
247 -4.1557 2.00000
248 -4.1124 2.00000
249 -4.0868 2.00000
250 -3.9967 2.00000
251 -3.9668 2.00000
252 -3.9041 2.00000
253 -3.8129 2.00000
254 -3.7690 2.00000
255 -3.7243 2.00000
256 -3.6961 2.00000
257 -3.6766 2.00000
258 -3.6534 2.00000
259 -3.5934 2.00000
260 -3.4597 2.00000
261 -3.4229 2.00000
262 -3.3348 2.00000
263 -3.2645 2.00000
264 -3.2203 2.00000
265 -3.0640 2.00000
266 -3.0090 2.00000
267 -2.9736 2.00000
268 -2.8535 2.00000
269 -2.8356 2.00000
270 -2.7675 2.00000
271 -2.7405 2.00001
272 -2.6865 2.00004
273 -2.6703 2.00006
274 -2.6400 2.00015
275 -2.6224 2.00024
276 -2.5903 2.00057
277 -2.5464 2.00166
278 -2.5025 2.00435
279 -2.4292 2.01668
280 -2.4241 2.01808
281 -2.4041 2.02437
282 -2.3901 2.02950
283 -2.3469 2.04842
284 -2.3287 2.05666
285 -2.3127 2.06322
286 -2.2382 2.05625
287 -2.1097 1.60685
288 -2.0797 1.39307
289 -2.0248 0.94080
290 -2.0135 0.84626
291 -1.9551 0.40063
292 -1.8960 0.09519
293 -1.8387 -0.04227
294 -1.7838 -0.07084
295 -1.6725 -0.02911
296 -1.5972 -0.00879
297 -1.5313 -0.00229
298 -1.4796 -0.00067
299 -1.3672 -0.00003
300 -1.3322 -0.00001
301 -1.2931 -0.00000
302 -1.2618 -0.00000
303 -1.1925 -0.00000
304 -1.0930 -0.00000
305 -1.0263 -0.00000
306 -0.9919 -0.00000
307 -0.9482 -0.00000
308 -0.9058 -0.00000
309 -0.8952 -0.00000
310 -0.8171 -0.00000
311 -0.7609 -0.00000
312 -0.6945 -0.00000
313 -0.6434 -0.00000
314 -0.5980 -0.00000
315 -0.5792 -0.00000
316 -0.4122 -0.00000
317 -0.3954 -0.00000
318 -0.3592 -0.00000
319 -0.3140 -0.00000
320 -0.2431 -0.00000
321 -0.2164 -0.00000
322 -0.1989 -0.00000
323 -0.1550 -0.00000
324 -0.1008 -0.00000
325 -0.0100 -0.00000
326 0.0343 -0.00000
327 0.0769 -0.00000
328 0.1111 -0.00000
329 0.1317 -0.00000
330 0.1685 -0.00000
331 0.2207 -0.00000
332 0.3095 -0.00000
333 0.3423 -0.00000
334 0.4221 -0.00000
335 0.4439 -0.00000
336 0.4717 -0.00000
337 0.4887 -0.00000
338 0.5123 -0.00000
339 0.5376 -0.00000
340 0.5981 -0.00000
341 0.6684 -0.00000
342 0.6859 -0.00000
343 0.6959 -0.00000
344 0.7292 -0.00000
345 0.7733 -0.00000
346 0.8063 -0.00000
347 0.8235 -0.00000
348 0.8664 -0.00000
349 0.8980 -0.00000
350 0.9712 -0.00000
351 0.9926 -0.00000
352 1.0249 -0.00000
353 1.0465 -0.00000
354 1.0696 -0.00000
355 1.0979 -0.00000
356 1.1647 -0.00000
357 1.1980 -0.00000
358 1.2093 -0.00000
359 1.2377 -0.00000
360 1.3143 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3836 2.00000
2 -23.8736 2.00000
3 -23.6938 2.00000
4 -23.6744 2.00000
5 -23.6234 2.00000
6 -23.5645 2.00000
7 -23.4699 2.00000
8 -23.3920 2.00000
9 -23.3658 2.00000
10 -23.3109 2.00000
11 -23.1785 2.00000
12 -23.1206 2.00000
13 -23.0489 2.00000
14 -22.9712 2.00000
15 -22.9250 2.00000
16 -22.7141 2.00000
17 -22.6737 2.00000
18 -22.4505 2.00000
19 -22.3718 2.00000
20 -22.3207 2.00000
21 -22.3000 2.00000
22 -22.2226 2.00000
23 -22.1071 2.00000
24 -22.0469 2.00000
25 -21.8957 2.00000
26 -21.8161 2.00000
27 -21.8087 2.00000
28 -21.7289 2.00000
29 -21.5841 2.00000
30 -21.5626 2.00000
31 -21.5362 2.00000
32 -21.3098 2.00000
33 -21.2930 2.00000
34 -21.2481 2.00000
35 -21.0401 2.00000
36 -20.9117 2.00000
37 -20.8082 2.00000
38 -16.9036 2.00000
39 -14.8653 2.00000
40 -14.4266 2.00000
41 -13.1876 2.00000
42 -13.0471 2.00000
43 -12.9456 2.00000
44 -12.8718 2.00000
45 -12.8270 2.00000
46 -12.6631 2.00000
47 -12.5894 2.00000
48 -12.4770 2.00000
49 -12.3881 2.00000
50 -12.2323 2.00000
51 -12.2073 2.00000
52 -12.1399 2.00000
53 -12.0565 2.00000
54 -12.0288 2.00000
55 -11.9669 2.00000
56 -11.8469 2.00000
57 -11.7869 2.00000
58 -11.7390 2.00000
59 -11.6873 2.00000
60 -11.6571 2.00000
61 -11.5761 2.00000
62 -11.5406 2.00000
63 -11.4788 2.00000
64 -11.4397 2.00000
65 -11.3424 2.00000
66 -11.2828 2.00000
67 -11.2759 2.00000
68 -11.2287 2.00000
69 -11.1651 2.00000
70 -11.1412 2.00000
71 -11.0857 2.00000
72 -10.9768 2.00000
73 -10.8402 2.00000
74 -10.7102 2.00000
75 -10.6501 2.00000
76 -10.6116 2.00000
77 -10.5649 2.00000
78 -10.4857 2.00000
79 -10.4380 2.00000
80 -10.3882 2.00000
81 -10.2803 2.00000
82 -10.2261 2.00000
83 -10.1933 2.00000
84 -10.1645 2.00000
85 -10.1196 2.00000
86 -10.0663 2.00000
87 -10.0293 2.00000
88 -9.9792 2.00000
89 -9.9392 2.00000
90 -9.9026 2.00000
91 -9.8690 2.00000
92 -9.8521 2.00000
93 -9.7870 2.00000
94 -9.7547 2.00000
95 -9.7282 2.00000
96 -9.7006 2.00000
97 -9.6452 2.00000
98 -9.6072 2.00000
99 -9.5544 2.00000
100 -9.5123 2.00000
101 -9.4997 2.00000
102 -9.4778 2.00000
103 -9.3823 2.00000
104 -9.3613 2.00000
105 -9.2682 2.00000
106 -9.2408 2.00000
107 -9.2126 2.00000
108 -9.1878 2.00000
109 -9.1634 2.00000
110 -9.1147 2.00000
111 -9.0864 2.00000
112 -9.0468 2.00000
113 -9.0122 2.00000
114 -8.9814 2.00000
115 -8.9420 2.00000
116 -8.9034 2.00000
117 -8.8361 2.00000
118 -8.7888 2.00000
119 -8.7344 2.00000
120 -8.7094 2.00000
121 -8.6609 2.00000
122 -8.6319 2.00000
123 -8.6086 2.00000
124 -8.5914 2.00000
125 -8.5212 2.00000
126 -8.4689 2.00000
127 -8.4212 2.00000
128 -8.3980 2.00000
129 -8.3822 2.00000
130 -8.3268 2.00000
131 -8.3050 2.00000
132 -8.2670 2.00000
133 -8.1994 2.00000
134 -8.1764 2.00000
135 -8.1554 2.00000
136 -8.1023 2.00000
137 -8.0727 2.00000
138 -8.0358 2.00000
139 -8.0180 2.00000
140 -8.0033 2.00000
141 -7.9869 2.00000
142 -7.9261 2.00000
143 -7.8804 2.00000
144 -7.8428 2.00000
145 -7.8283 2.00000
146 -7.7850 2.00000
147 -7.7626 2.00000
148 -7.7115 2.00000
149 -7.6720 2.00000
150 -7.6048 2.00000
151 -7.5755 2.00000
152 -7.5421 2.00000
153 -7.4813 2.00000
154 -7.4635 2.00000
155 -7.4352 2.00000
156 -7.3923 2.00000
157 -7.3665 2.00000
158 -7.3417 2.00000
159 -7.3134 2.00000
160 -7.2881 2.00000
161 -7.2655 2.00000
162 -7.2311 2.00000
163 -7.2137 2.00000
164 -7.1984 2.00000
165 -7.1606 2.00000
166 -7.1294 2.00000
167 -7.1025 2.00000
168 -7.0809 2.00000
169 -7.0453 2.00000
170 -7.0231 2.00000
171 -6.9606 2.00000
172 -6.9473 2.00000
173 -6.8994 2.00000
174 -6.8550 2.00000
175 -6.8450 2.00000
176 -6.8283 2.00000
177 -6.8201 2.00000
178 -6.8141 2.00000
179 -6.7776 2.00000
180 -6.7309 2.00000
181 -6.6947 2.00000
182 -6.6440 2.00000
183 -6.6301 2.00000
184 -6.5823 2.00000
185 -6.5681 2.00000
186 -6.5286 2.00000
187 -6.5206 2.00000
188 -6.4752 2.00000
189 -6.4495 2.00000
190 -6.4323 2.00000
191 -6.3692 2.00000
192 -6.3256 2.00000
193 -6.3011 2.00000
194 -6.2578 2.00000
195 -6.2497 2.00000
196 -6.2008 2.00000
197 -6.1766 2.00000
198 -6.1564 2.00000
199 -6.1289 2.00000
200 -6.0930 2.00000
201 -6.0748 2.00000
202 -6.0141 2.00000
203 -5.9732 2.00000
204 -5.9535 2.00000
205 -5.8941 2.00000
206 -5.8631 2.00000
207 -5.8391 2.00000
208 -5.8101 2.00000
209 -5.7562 2.00000
210 -5.7377 2.00000
211 -5.7105 2.00000
212 -5.6742 2.00000
213 -5.6472 2.00000
214 -5.6012 2.00000
215 -5.5728 2.00000
216 -5.5443 2.00000
217 -5.5111 2.00000
218 -5.4592 2.00000
219 -5.4445 2.00000
220 -5.3843 2.00000
221 -5.3095 2.00000
222 -5.2656 2.00000
223 -5.1689 2.00000
224 -5.1228 2.00000
225 -5.0632 2.00000
226 -5.0229 2.00000
227 -5.0013 2.00000
228 -4.9791 2.00000
229 -4.9306 2.00000
230 -4.8737 2.00000
231 -4.8400 2.00000
232 -4.7905 2.00000
233 -4.7085 2.00000
234 -4.6855 2.00000
235 -4.6457 2.00000
236 -4.6308 2.00000
237 -4.5923 2.00000
238 -4.5455 2.00000
239 -4.4837 2.00000
240 -4.4512 2.00000
241 -4.4043 2.00000
242 -4.3240 2.00000
243 -4.2502 2.00000
244 -4.2079 2.00000
245 -4.1263 2.00000
246 -4.1034 2.00000
247 -3.9824 2.00000
248 -3.9601 2.00000
249 -3.9284 2.00000
250 -3.8854 2.00000
251 -3.8409 2.00000
252 -3.8133 2.00000
253 -3.7730 2.00000
254 -3.7515 2.00000
255 -3.6884 2.00000
256 -3.6475 2.00000
257 -3.6028 2.00000
258 -3.5264 2.00000
259 -3.4843 2.00000
260 -3.4297 2.00000
261 -3.3650 2.00000
262 -3.3475 2.00000
263 -3.3093 2.00000
264 -3.2337 2.00000
265 -3.1773 2.00000
266 -3.0641 2.00000
267 -2.9326 2.00000
268 -2.8969 2.00000
269 -2.8822 2.00000
270 -2.8433 2.00000
271 -2.8032 2.00000
272 -2.7434 2.00001
273 -2.6889 2.00003
274 -2.6149 2.00030
275 -2.5933 2.00053
276 -2.5543 2.00138
277 -2.5022 2.00437
278 -2.4936 2.00521
279 -2.4624 2.00945
280 -2.4225 2.01852
281 -2.3824 2.03259
282 -2.3340 2.05432
283 -2.3072 2.06516
284 -2.2432 2.06012
285 -2.2285 2.04663
286 -2.2044 2.00891
287 -2.1720 1.92058
288 -2.1180 1.65987
289 -2.0960 1.51338
290 -1.9963 0.70505
291 -1.8975 0.10085
292 -1.8646 0.00267
293 -1.8271 -0.05483
294 -1.7979 -0.06990
295 -1.7308 -0.05484
296 -1.6234 -0.01393
297 -1.5923 -0.00803
298 -1.5606 -0.00431
299 -1.4922 -0.00091
300 -1.4042 -0.00008
301 -1.3895 -0.00005
302 -1.2475 -0.00000
303 -1.2173 -0.00000
304 -1.1392 -0.00000
305 -1.0716 -0.00000
306 -1.0489 -0.00000
307 -1.0051 -0.00000
308 -0.8951 -0.00000
309 -0.8160 -0.00000
310 -0.7707 -0.00000
311 -0.7271 -0.00000
312 -0.6520 -0.00000
313 -0.5675 -0.00000
314 -0.5208 -0.00000
315 -0.5111 -0.00000
316 -0.4303 -0.00000
317 -0.3685 -0.00000
318 -0.3114 -0.00000
319 -0.2527 -0.00000
320 -0.2293 -0.00000
321 -0.1774 -0.00000
322 -0.1159 -0.00000
323 -0.0788 -0.00000
324 -0.0208 -0.00000
325 0.0285 -0.00000
326 0.0494 -0.00000
327 0.0744 -0.00000
328 0.1128 -0.00000
329 0.1513 -0.00000
330 0.1851 -0.00000
331 0.2250 -0.00000
332 0.2773 -0.00000
333 0.2900 -0.00000
334 0.3466 -0.00000
335 0.4081 -0.00000
336 0.4456 -0.00000
337 0.4702 -0.00000
338 0.5102 -0.00000
339 0.5506 -0.00000
340 0.5858 -0.00000
341 0.6423 -0.00000
342 0.6683 -0.00000
343 0.7214 -0.00000
344 0.7532 -0.00000
345 0.7783 -0.00000
346 0.8042 -0.00000
347 0.8500 -0.00000
348 0.9480 -0.00000
349 0.9833 -0.00000
350 1.0012 -0.00000
351 1.0360 -0.00000
352 1.0661 -0.00000
353 1.0865 -0.00000
354 1.0988 -0.00000
355 1.1366 -0.00000
356 1.1650 -0.00000
357 1.1873 -0.00000
358 1.2159 -0.00000
359 1.2624 -0.00000
360 1.2821 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3839 2.00000
2 -23.8739 2.00000
3 -23.6906 2.00000
4 -23.6751 2.00000
5 -23.6324 2.00000
6 -23.5530 2.00000
7 -23.4659 2.00000
8 -23.3913 2.00000
9 -23.3712 2.00000
10 -23.3039 2.00000
11 -23.2135 2.00000
12 -23.1077 2.00000
13 -23.0386 2.00000
14 -22.9631 2.00000
15 -22.9326 2.00000
16 -22.7147 2.00000
17 -22.6739 2.00000
18 -22.4353 2.00000
19 -22.3733 2.00000
20 -22.3370 2.00000
21 -22.3078 2.00000
22 -22.2135 2.00000
23 -22.1058 2.00000
24 -22.0467 2.00000
25 -21.8957 2.00000
26 -21.8153 2.00000
27 -21.8063 2.00000
28 -21.7289 2.00000
29 -21.5842 2.00000
30 -21.5655 2.00000
31 -21.5362 2.00000
32 -21.3100 2.00000
33 -21.2930 2.00000
34 -21.2477 2.00000
35 -21.0401 2.00000
36 -20.9117 2.00000
37 -20.8082 2.00000
38 -16.9036 2.00000
39 -14.8653 2.00000
40 -14.4266 2.00000
41 -13.2478 2.00000
42 -13.1165 2.00000
43 -12.9529 2.00000
44 -12.7389 2.00000
45 -12.6235 2.00000
46 -12.5675 2.00000
47 -12.5331 2.00000
48 -12.4675 2.00000
49 -12.4128 2.00000
50 -12.3721 2.00000
51 -12.3241 2.00000
52 -12.2838 2.00000
53 -12.1313 2.00000
54 -12.1079 2.00000
55 -11.9190 2.00000
56 -11.8255 2.00000
57 -11.7920 2.00000
58 -11.7464 2.00000
59 -11.6993 2.00000
60 -11.6422 2.00000
61 -11.6198 2.00000
62 -11.4989 2.00000
63 -11.4800 2.00000
64 -11.4234 2.00000
65 -11.3250 2.00000
66 -11.3093 2.00000
67 -11.1990 2.00000
68 -11.1950 2.00000
69 -11.1277 2.00000
70 -11.0816 2.00000
71 -11.0353 2.00000
72 -10.9453 2.00000
73 -10.9269 2.00000
74 -10.7479 2.00000
75 -10.6948 2.00000
76 -10.5831 2.00000
77 -10.5607 2.00000
78 -10.4887 2.00000
79 -10.4454 2.00000
80 -10.3868 2.00000
81 -10.3358 2.00000
82 -10.2824 2.00000
83 -10.2245 2.00000
84 -10.1822 2.00000
85 -10.1043 2.00000
86 -10.0583 2.00000
87 -10.0062 2.00000
88 -9.9639 2.00000
89 -9.9409 2.00000
90 -9.8683 2.00000
91 -9.8446 2.00000
92 -9.8234 2.00000
93 -9.7666 2.00000
94 -9.7268 2.00000
95 -9.6929 2.00000
96 -9.6769 2.00000
97 -9.6068 2.00000
98 -9.5910 2.00000
99 -9.5104 2.00000
100 -9.4893 2.00000
101 -9.4626 2.00000
102 -9.4225 2.00000
103 -9.3792 2.00000
104 -9.3390 2.00000
105 -9.3231 2.00000
106 -9.2702 2.00000
107 -9.2260 2.00000
108 -9.1802 2.00000
109 -9.1362 2.00000
110 -9.0969 2.00000
111 -9.0884 2.00000
112 -9.0072 2.00000
113 -8.9761 2.00000
114 -8.9644 2.00000
115 -8.9143 2.00000
116 -8.8938 2.00000
117 -8.8494 2.00000
118 -8.8073 2.00000
119 -8.7463 2.00000
120 -8.7283 2.00000
121 -8.6518 2.00000
122 -8.6196 2.00000
123 -8.6071 2.00000
124 -8.5592 2.00000
125 -8.5314 2.00000
126 -8.5205 2.00000
127 -8.4818 2.00000
128 -8.4299 2.00000
129 -8.4058 2.00000
130 -8.3879 2.00000
131 -8.3406 2.00000
132 -8.3005 2.00000
133 -8.2571 2.00000
134 -8.2251 2.00000
135 -8.2026 2.00000
136 -8.1634 2.00000
137 -8.1192 2.00000
138 -8.0923 2.00000
139 -8.0536 2.00000
140 -8.0379 2.00000
141 -7.9967 2.00000
142 -7.9497 2.00000
143 -7.9130 2.00000
144 -7.9013 2.00000
145 -7.8705 2.00000
146 -7.8148 2.00000
147 -7.7930 2.00000
148 -7.7459 2.00000
149 -7.6815 2.00000
150 -7.6487 2.00000
151 -7.6011 2.00000
152 -7.5567 2.00000
153 -7.5173 2.00000
154 -7.4565 2.00000
155 -7.4029 2.00000
156 -7.3713 2.00000
157 -7.3608 2.00000
158 -7.3212 2.00000
159 -7.3001 2.00000
160 -7.2766 2.00000
161 -7.2467 2.00000
162 -7.2087 2.00000
163 -7.1793 2.00000
164 -7.1522 2.00000
165 -7.1313 2.00000
166 -7.0859 2.00000
167 -7.0651 2.00000
168 -7.0411 2.00000
169 -7.0145 2.00000
170 -6.9941 2.00000
171 -6.9588 2.00000
172 -6.9290 2.00000
173 -6.8746 2.00000
174 -6.8605 2.00000
175 -6.8450 2.00000
176 -6.8283 2.00000
177 -6.8202 2.00000
178 -6.8188 2.00000
179 -6.7464 2.00000
180 -6.7061 2.00000
181 -6.6692 2.00000
182 -6.6466 2.00000
183 -6.5975 2.00000
184 -6.5593 2.00000
185 -6.5412 2.00000
186 -6.5084 2.00000
187 -6.4840 2.00000
188 -6.4381 2.00000
189 -6.3915 2.00000
190 -6.3753 2.00000
191 -6.3273 2.00000
192 -6.3039 2.00000
193 -6.2719 2.00000
194 -6.2524 2.00000
195 -6.2059 2.00000
196 -6.1941 2.00000
197 -6.1506 2.00000
198 -6.1269 2.00000
199 -6.0932 2.00000
200 -6.0754 2.00000
201 -6.0591 2.00000
202 -6.0313 2.00000
203 -5.9942 2.00000
204 -5.9572 2.00000
205 -5.9366 2.00000
206 -5.8872 2.00000
207 -5.8620 2.00000
208 -5.8248 2.00000
209 -5.8007 2.00000
210 -5.7822 2.00000
211 -5.7321 2.00000
212 -5.6952 2.00000
213 -5.6717 2.00000
214 -5.6511 2.00000
215 -5.5888 2.00000
216 -5.5779 2.00000
217 -5.5455 2.00000
218 -5.5294 2.00000
219 -5.4980 2.00000
220 -5.4613 2.00000
221 -5.4140 2.00000
222 -5.3317 2.00000
223 -5.1760 2.00000
224 -5.0722 2.00000
225 -5.0102 2.00000
226 -4.9823 2.00000
227 -4.8540 2.00000
228 -4.8356 2.00000
229 -4.7538 2.00000
230 -4.7183 2.00000
231 -4.6941 2.00000
232 -4.6661 2.00000
233 -4.6370 2.00000
234 -4.6215 2.00000
235 -4.5547 2.00000
236 -4.5173 2.00000
237 -4.4978 2.00000
238 -4.4708 2.00000
239 -4.4489 2.00000
240 -4.4163 2.00000
241 -4.3938 2.00000
242 -4.3461 2.00000
243 -4.3138 2.00000
244 -4.2633 2.00000
245 -4.2412 2.00000
246 -4.2123 2.00000
247 -4.1722 2.00000
248 -4.1473 2.00000
249 -4.1180 2.00000
250 -4.0514 2.00000
251 -3.9995 2.00000
252 -3.9642 2.00000
253 -3.9158 2.00000
254 -3.7796 2.00000
255 -3.7220 2.00000
256 -3.6981 2.00000
257 -3.5884 2.00000
258 -3.5243 2.00000
259 -3.4744 2.00000
260 -3.4405 2.00000
261 -3.4119 2.00000
262 -3.3347 2.00000
263 -3.2727 2.00000
264 -3.2587 2.00000
265 -3.1710 2.00000
266 -2.9707 2.00000
267 -2.9096 2.00000
268 -2.8604 2.00000
269 -2.8085 2.00000
270 -2.7616 2.00000
271 -2.7330 2.00001
272 -2.6863 2.00004
273 -2.6659 2.00007
274 -2.6215 2.00025
275 -2.5901 2.00057
276 -2.5594 2.00122
277 -2.5199 2.00301
278 -2.4931 2.00526
279 -2.4759 2.00737
280 -2.4574 2.01035
281 -2.4200 2.01925
282 -2.4022 2.02503
283 -2.3633 2.04088
284 -2.3362 2.05333
285 -2.3144 2.06259
286 -2.2854 2.07038
287 -2.2617 2.06898
288 -2.2017 2.00329
289 -2.1370 1.76807
290 -1.8804 0.04351
291 -1.8326 -0.04942
292 -1.8200 -0.06040
293 -1.7263 -0.05283
294 -1.6899 -0.03627
295 -1.6588 -0.02413
296 -1.5782 -0.00613
297 -1.5503 -0.00347
298 -1.4746 -0.00059
299 -1.3809 -0.00004
300 -1.3501 -0.00002
301 -1.3071 -0.00000
302 -1.2168 -0.00000
303 -1.1342 -0.00000
304 -1.0762 -0.00000
305 -1.0366 -0.00000
306 -0.9913 -0.00000
307 -0.9358 -0.00000
308 -0.8974 -0.00000
309 -0.8653 -0.00000
310 -0.8388 -0.00000
311 -0.7749 -0.00000
312 -0.7313 -0.00000
313 -0.6854 -0.00000
314 -0.5993 -0.00000
315 -0.5808 -0.00000
316 -0.4931 -0.00000
317 -0.4234 -0.00000
318 -0.3724 -0.00000
319 -0.3393 -0.00000
320 -0.2606 -0.00000
321 -0.2272 -0.00000
322 -0.1901 -0.00000
323 -0.1462 -0.00000
324 -0.0665 -0.00000
325 0.0032 -0.00000
326 0.0301 -0.00000
327 0.0920 -0.00000
328 0.1337 -0.00000
329 0.1908 -0.00000
330 0.2215 -0.00000
331 0.2426 -0.00000
332 0.2747 -0.00000
333 0.3360 -0.00000
334 0.3595 -0.00000
335 0.3712 -0.00000
336 0.4300 -0.00000
337 0.4481 -0.00000
338 0.5026 -0.00000
339 0.5213 -0.00000
340 0.5608 -0.00000
341 0.6189 -0.00000
342 0.6428 -0.00000
343 0.6728 -0.00000
344 0.7259 -0.00000
345 0.7461 -0.00000
346 0.7999 -0.00000
347 0.8689 -0.00000
348 0.8959 -0.00000
349 0.9809 -0.00000
350 0.9990 -0.00000
351 1.0259 -0.00000
352 1.0381 -0.00000
353 1.0766 -0.00000
354 1.1291 -0.00000
355 1.1502 -0.00000
356 1.1804 -0.00000
357 1.2128 -0.00000
358 1.2237 -0.00000
359 1.2576 -0.00000
360 1.2785 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3836 2.00000
2 -23.8735 2.00000
3 -23.6943 2.00000
4 -23.6733 2.00000
5 -23.6248 2.00000
6 -23.5663 2.00000
7 -23.4613 2.00000
8 -23.3889 2.00000
9 -23.3773 2.00000
10 -23.3097 2.00000
11 -23.1771 2.00000
12 -23.1229 2.00000
13 -23.0485 2.00000
14 -22.9629 2.00000
15 -22.9312 2.00000
16 -22.7143 2.00000
17 -22.6738 2.00000
18 -22.4502 2.00000
19 -22.3717 2.00000
20 -22.3221 2.00000
21 -22.2996 2.00000
22 -22.2217 2.00000
23 -22.1070 2.00000
24 -22.0472 2.00000
25 -21.8957 2.00000
26 -21.8155 2.00000
27 -21.8091 2.00000
28 -21.7289 2.00000
29 -21.5841 2.00000
30 -21.5627 2.00000
31 -21.5362 2.00000
32 -21.3097 2.00000
33 -21.2930 2.00000
34 -21.2480 2.00000
35 -21.0401 2.00000
36 -20.9117 2.00000
37 -20.8082 2.00000
38 -16.9036 2.00000
39 -14.8653 2.00000
40 -14.4266 2.00000
41 -13.1789 2.00000
42 -13.0596 2.00000
43 -12.9712 2.00000
44 -12.8708 2.00000
45 -12.7420 2.00000
46 -12.7041 2.00000
47 -12.6158 2.00000
48 -12.5039 2.00000
49 -12.3309 2.00000
50 -12.2545 2.00000
51 -12.1906 2.00000
52 -12.1561 2.00000
53 -12.0736 2.00000
54 -11.9868 2.00000
55 -11.9560 2.00000
56 -11.8716 2.00000
57 -11.7915 2.00000
58 -11.7106 2.00000
59 -11.6882 2.00000
60 -11.6470 2.00000
61 -11.5647 2.00000
62 -11.5629 2.00000
63 -11.5175 2.00000
64 -11.4709 2.00000
65 -11.3950 2.00000
66 -11.3590 2.00000
67 -11.2425 2.00000
68 -11.1852 2.00000
69 -11.1506 2.00000
70 -11.1191 2.00000
71 -10.9796 2.00000
72 -10.9007 2.00000
73 -10.8444 2.00000
74 -10.7912 2.00000
75 -10.6855 2.00000
76 -10.6008 2.00000
77 -10.5740 2.00000
78 -10.4904 2.00000
79 -10.4148 2.00000
80 -10.3701 2.00000
81 -10.2929 2.00000
82 -10.2577 2.00000
83 -10.1944 2.00000
84 -10.1637 2.00000
85 -10.1263 2.00000
86 -10.0868 2.00000
87 -10.0410 2.00000
88 -9.9763 2.00000
89 -9.9394 2.00000
90 -9.9237 2.00000
91 -9.8700 2.00000
92 -9.8549 2.00000
93 -9.8019 2.00000
94 -9.7491 2.00000
95 -9.7091 2.00000
96 -9.6776 2.00000
97 -9.6557 2.00000
98 -9.5878 2.00000
99 -9.5559 2.00000
100 -9.5330 2.00000
101 -9.4652 2.00000
102 -9.4520 2.00000
103 -9.4011 2.00000
104 -9.3636 2.00000
105 -9.2717 2.00000
106 -9.2582 2.00000
107 -9.2020 2.00000
108 -9.1859 2.00000
109 -9.1606 2.00000
110 -9.1033 2.00000
111 -9.0731 2.00000
112 -9.0447 2.00000
113 -9.0140 2.00000
114 -8.9696 2.00000
115 -8.9501 2.00000
116 -8.9203 2.00000
117 -8.8378 2.00000
118 -8.7973 2.00000
119 -8.7378 2.00000
120 -8.7002 2.00000
121 -8.6536 2.00000
122 -8.6314 2.00000
123 -8.5855 2.00000
124 -8.5607 2.00000
125 -8.5052 2.00000
126 -8.4911 2.00000
127 -8.4336 2.00000
128 -8.4073 2.00000
129 -8.3930 2.00000
130 -8.3405 2.00000
131 -8.2862 2.00000
132 -8.2536 2.00000
133 -8.2348 2.00000
134 -8.1979 2.00000
135 -8.1592 2.00000
136 -8.1060 2.00000
137 -8.0802 2.00000
138 -8.0582 2.00000
139 -8.0156 2.00000
140 -7.9958 2.00000
141 -7.9741 2.00000
142 -7.9375 2.00000
143 -7.8835 2.00000
144 -7.8482 2.00000
145 -7.8194 2.00000
146 -7.7617 2.00000
147 -7.7417 2.00000
148 -7.6856 2.00000
149 -7.6406 2.00000
150 -7.6107 2.00000
151 -7.5752 2.00000
152 -7.5605 2.00000
153 -7.4911 2.00000
154 -7.4668 2.00000
155 -7.4219 2.00000
156 -7.3896 2.00000
157 -7.3668 2.00000
158 -7.3513 2.00000
159 -7.3252 2.00000
160 -7.3092 2.00000
161 -7.2648 2.00000
162 -7.2437 2.00000
163 -7.2245 2.00000
164 -7.1791 2.00000
165 -7.1508 2.00000
166 -7.1118 2.00000
167 -7.1065 2.00000
168 -7.0627 2.00000
169 -7.0312 2.00000
170 -7.0041 2.00000
171 -6.9811 2.00000
172 -6.9291 2.00000
173 -6.8983 2.00000
174 -6.8686 2.00000
175 -6.8451 2.00000
176 -6.8379 2.00000
177 -6.8283 2.00000
178 -6.8201 2.00000
179 -6.7797 2.00000
180 -6.7581 2.00000
181 -6.7135 2.00000
182 -6.6712 2.00000
183 -6.6279 2.00000
184 -6.5779 2.00000
185 -6.5697 2.00000
186 -6.5415 2.00000
187 -6.5139 2.00000
188 -6.4796 2.00000
189 -6.4615 2.00000
190 -6.4015 2.00000
191 -6.3839 2.00000
192 -6.3082 2.00000
193 -6.2903 2.00000
194 -6.2560 2.00000
195 -6.2428 2.00000
196 -6.2091 2.00000
197 -6.1890 2.00000
198 -6.1486 2.00000
199 -6.1212 2.00000
200 -6.1027 2.00000
201 -6.0755 2.00000
202 -6.0084 2.00000
203 -5.9822 2.00000
204 -5.9542 2.00000
205 -5.8907 2.00000
206 -5.8699 2.00000
207 -5.8406 2.00000
208 -5.8176 2.00000
209 -5.7970 2.00000
210 -5.7341 2.00000
211 -5.7102 2.00000
212 -5.6765 2.00000
213 -5.6600 2.00000
214 -5.6149 2.00000
215 -5.5773 2.00000
216 -5.5469 2.00000
217 -5.4977 2.00000
218 -5.4747 2.00000
219 -5.4450 2.00000
220 -5.3832 2.00000
221 -5.3081 2.00000
222 -5.2097 2.00000
223 -5.1399 2.00000
224 -5.1048 2.00000
225 -5.0759 2.00000
226 -5.0056 2.00000
227 -4.9739 2.00000
228 -4.9345 2.00000
229 -4.8908 2.00000
230 -4.8302 2.00000
231 -4.7677 2.00000
232 -4.7567 2.00000
233 -4.7291 2.00000
234 -4.6881 2.00000
235 -4.6501 2.00000
236 -4.6103 2.00000
237 -4.5721 2.00000
238 -4.5158 2.00000
239 -4.4858 2.00000
240 -4.3994 2.00000
241 -4.3665 2.00000
242 -4.3485 2.00000
243 -4.3247 2.00000
244 -4.2209 2.00000
245 -4.1830 2.00000
246 -4.1483 2.00000
247 -4.1103 2.00000
248 -4.0704 2.00000
249 -4.0251 2.00000
250 -3.9652 2.00000
251 -3.9023 2.00000
252 -3.8452 2.00000
253 -3.7856 2.00000
254 -3.7178 2.00000
255 -3.6619 2.00000
256 -3.6148 2.00000
257 -3.5691 2.00000
258 -3.5099 2.00000
259 -3.4270 2.00000
260 -3.3675 2.00000
261 -3.3378 2.00000
262 -3.3158 2.00000
263 -3.2918 2.00000
264 -3.2125 2.00000
265 -3.1829 2.00000
266 -3.0631 2.00000
267 -2.9621 2.00000
268 -2.9442 2.00000
269 -2.8855 2.00000
270 -2.8439 2.00000
271 -2.7660 2.00000
272 -2.6776 2.00005
273 -2.6689 2.00006
274 -2.6354 2.00017
275 -2.5980 2.00047
276 -2.5295 2.00244
277 -2.5246 2.00271
278 -2.5030 2.00431
279 -2.4548 2.01084
280 -2.4395 2.01410
281 -2.3990 2.02616
282 -2.3397 2.05174
283 -2.3239 2.05873
284 -2.3059 2.06559
285 -2.2367 2.05496
286 -2.1902 1.97585
287 -2.1647 1.89360
288 -2.1430 1.79860
289 -2.0641 1.26961
290 -2.0188 0.89055
291 -1.9690 0.49630
292 -1.8737 0.02479
293 -1.8342 -0.04772
294 -1.7513 -0.06337
295 -1.6761 -0.03054
296 -1.6054 -0.01019
297 -1.5629 -0.00451
298 -1.4627 -0.00043
299 -1.4341 -0.00020
300 -1.3849 -0.00005
301 -1.2951 -0.00000
302 -1.2599 -0.00000
303 -1.2367 -0.00000
304 -1.1328 -0.00000
305 -1.0919 -0.00000
306 -1.0291 -0.00000
307 -1.0104 -0.00000
308 -0.9037 -0.00000
309 -0.8505 -0.00000
310 -0.7835 -0.00000
311 -0.7324 -0.00000
312 -0.6811 -0.00000
313 -0.6120 -0.00000
314 -0.5085 -0.00000
315 -0.4851 -0.00000
316 -0.4431 -0.00000
317 -0.4059 -0.00000
318 -0.3307 -0.00000
319 -0.2843 -0.00000
320 -0.2273 -0.00000
321 -0.1702 -0.00000
322 -0.1183 -0.00000
323 -0.0694 -0.00000
324 -0.0500 -0.00000
325 -0.0180 -0.00000
326 0.0686 -0.00000
327 0.0929 -0.00000
328 0.1546 -0.00000
329 0.1831 -0.00000
330 0.2086 -0.00000
331 0.2478 -0.00000
332 0.3097 -0.00000
333 0.3467 -0.00000
334 0.3789 -0.00000
335 0.4144 -0.00000
336 0.4660 -0.00000
337 0.4887 -0.00000
338 0.5117 -0.00000
339 0.5476 -0.00000
340 0.5784 -0.00000
341 0.6098 -0.00000
342 0.6348 -0.00000
343 0.6810 -0.00000
344 0.6987 -0.00000
345 0.7404 -0.00000
346 0.7810 -0.00000
347 0.8269 -0.00000
348 0.8769 -0.00000
349 0.8856 -0.00000
350 0.9531 -0.00000
351 0.9817 -0.00000
352 0.9975 -0.00000
353 1.0331 -0.00000
354 1.0719 -0.00000
355 1.1273 -0.00000
356 1.1526 -0.00000
357 1.1773 -0.00000
358 1.2156 -0.00000
359 1.2338 -0.00000
360 1.2914 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3836 2.00000
2 -23.8735 2.00000
3 -23.6922 2.00000
4 -23.6768 2.00000
5 -23.6235 2.00000
6 -23.5652 2.00000
7 -23.4651 2.00000
8 -23.3898 2.00000
9 -23.3726 2.00000
10 -23.3094 2.00000
11 -23.1801 2.00000
12 -23.1223 2.00000
13 -23.0488 2.00000
14 -22.9563 2.00000
15 -22.9368 2.00000
16 -22.7143 2.00000
17 -22.6738 2.00000
18 -22.4496 2.00000
19 -22.3724 2.00000
20 -22.3232 2.00000
21 -22.2985 2.00000
22 -22.2216 2.00000
23 -22.1071 2.00000
24 -22.0472 2.00000
25 -21.8957 2.00000
26 -21.8155 2.00000
27 -21.8091 2.00000
28 -21.7289 2.00000
29 -21.5841 2.00000
30 -21.5626 2.00000
31 -21.5362 2.00000
32 -21.3097 2.00000
33 -21.2930 2.00000
34 -21.2481 2.00000
35 -21.0401 2.00000
36 -20.9117 2.00000
37 -20.8082 2.00000
38 -16.9036 2.00000
39 -14.8653 2.00000
40 -14.4266 2.00000
41 -13.1877 2.00000
42 -13.0248 2.00000
43 -12.9713 2.00000
44 -12.8922 2.00000
45 -12.8117 2.00000
46 -12.6785 2.00000
47 -12.5349 2.00000
48 -12.4904 2.00000
49 -12.3927 2.00000
50 -12.2492 2.00000
51 -12.2103 2.00000
52 -12.1660 2.00000
53 -12.0468 2.00000
54 -11.9859 2.00000
55 -11.9166 2.00000
56 -11.8731 2.00000
57 -11.8218 2.00000
58 -11.7471 2.00000
59 -11.6846 2.00000
60 -11.6585 2.00000
61 -11.5711 2.00000
62 -11.5531 2.00000
63 -11.4834 2.00000
64 -11.4319 2.00000
65 -11.3743 2.00000
66 -11.3532 2.00000
67 -11.2652 2.00000
68 -11.2122 2.00000
69 -11.1870 2.00000
70 -11.1341 2.00000
71 -11.0269 2.00000
72 -10.9289 2.00000
73 -10.7455 2.00000
74 -10.6891 2.00000
75 -10.6618 2.00000
76 -10.5790 2.00000
77 -10.5664 2.00000
78 -10.5230 2.00000
79 -10.4650 2.00000
80 -10.3769 2.00000
81 -10.3586 2.00000
82 -10.2766 2.00000
83 -10.2039 2.00000
84 -10.1964 2.00000
85 -10.1310 2.00000
86 -10.0902 2.00000
87 -10.0287 2.00000
88 -9.9853 2.00000
89 -9.9477 2.00000
90 -9.9010 2.00000
91 -9.8664 2.00000
92 -9.8163 2.00000
93 -9.7783 2.00000
94 -9.7534 2.00000
95 -9.7043 2.00000
96 -9.6702 2.00000
97 -9.6523 2.00000
98 -9.5798 2.00000
99 -9.5496 2.00000
100 -9.5142 2.00000
101 -9.4904 2.00000
102 -9.4477 2.00000
103 -9.3989 2.00000
104 -9.3471 2.00000
105 -9.2749 2.00000
106 -9.2537 2.00000
107 -9.2149 2.00000
108 -9.2021 2.00000
109 -9.1660 2.00000
110 -9.1146 2.00000
111 -9.0898 2.00000
112 -9.0494 2.00000
113 -8.9919 2.00000
114 -8.9750 2.00000
115 -8.9193 2.00000
116 -8.8964 2.00000
117 -8.8393 2.00000
118 -8.7858 2.00000
119 -8.7682 2.00000
120 -8.7478 2.00000
121 -8.6579 2.00000
122 -8.6394 2.00000
123 -8.5832 2.00000
124 -8.5757 2.00000
125 -8.5186 2.00000
126 -8.4845 2.00000
127 -8.4295 2.00000
128 -8.3846 2.00000
129 -8.3685 2.00000
130 -8.3277 2.00000
131 -8.2831 2.00000
132 -8.2524 2.00000
133 -8.2262 2.00000
134 -8.1914 2.00000
135 -8.1750 2.00000
136 -8.1290 2.00000
137 -8.0785 2.00000
138 -8.0605 2.00000
139 -8.0257 2.00000
140 -7.9959 2.00000
141 -7.9525 2.00000
142 -7.9246 2.00000
143 -7.8811 2.00000
144 -7.8457 2.00000
145 -7.8255 2.00000
146 -7.7921 2.00000
147 -7.7392 2.00000
148 -7.6988 2.00000
149 -7.6542 2.00000
150 -7.6031 2.00000
151 -7.5598 2.00000
152 -7.5398 2.00000
153 -7.5047 2.00000
154 -7.4473 2.00000
155 -7.4106 2.00000
156 -7.3887 2.00000
157 -7.3632 2.00000
158 -7.3594 2.00000
159 -7.3260 2.00000
160 -7.2975 2.00000
161 -7.2690 2.00000
162 -7.2499 2.00000
163 -7.2184 2.00000
164 -7.1875 2.00000
165 -7.1536 2.00000
166 -7.1246 2.00000
167 -7.1060 2.00000
168 -7.0649 2.00000
169 -7.0418 2.00000
170 -7.0190 2.00000
171 -6.9667 2.00000
172 -6.9305 2.00000
173 -6.8945 2.00000
174 -6.8659 2.00000
175 -6.8450 2.00000
176 -6.8283 2.00000
177 -6.8203 2.00000
178 -6.8199 2.00000
179 -6.7791 2.00000
180 -6.7645 2.00000
181 -6.7016 2.00000
182 -6.6640 2.00000
183 -6.6171 2.00000
184 -6.6004 2.00000
185 -6.5749 2.00000
186 -6.5466 2.00000
187 -6.5194 2.00000
188 -6.4873 2.00000
189 -6.4519 2.00000
190 -6.4266 2.00000
191 -6.3749 2.00000
192 -6.3279 2.00000
193 -6.3035 2.00000
194 -6.2611 2.00000
195 -6.2401 2.00000
196 -6.1941 2.00000
197 -6.1659 2.00000
198 -6.1436 2.00000
199 -6.1161 2.00000
200 -6.0888 2.00000
201 -6.0516 2.00000
202 -6.0171 2.00000
203 -5.9738 2.00000
204 -5.9452 2.00000
205 -5.9152 2.00000
206 -5.8781 2.00000
207 -5.8440 2.00000
208 -5.8155 2.00000
209 -5.7927 2.00000
210 -5.7520 2.00000
211 -5.7050 2.00000
212 -5.6741 2.00000
213 -5.6656 2.00000
214 -5.6383 2.00000
215 -5.5904 2.00000
216 -5.5496 2.00000
217 -5.5057 2.00000
218 -5.4799 2.00000
219 -5.4387 2.00000
220 -5.3549 2.00000
221 -5.2722 2.00000
222 -5.2213 2.00000
223 -5.1507 2.00000
224 -5.0751 2.00000
225 -5.0602 2.00000
226 -5.0020 2.00000
227 -4.9811 2.00000
228 -4.9177 2.00000
229 -4.8746 2.00000
230 -4.8274 2.00000
231 -4.7698 2.00000
232 -4.7511 2.00000
233 -4.7193 2.00000
234 -4.6954 2.00000
235 -4.6446 2.00000
236 -4.6308 2.00000
237 -4.5623 2.00000
238 -4.5342 2.00000
239 -4.4799 2.00000
240 -4.4721 2.00000
241 -4.4266 2.00000
242 -4.3650 2.00000
243 -4.3267 2.00000
244 -4.2852 2.00000
245 -4.1638 2.00000
246 -4.1466 2.00000
247 -4.0985 2.00000
248 -4.0508 2.00000
249 -3.9770 2.00000
250 -3.9273 2.00000
251 -3.8934 2.00000
252 -3.8154 2.00000
253 -3.7758 2.00000
254 -3.7250 2.00000
255 -3.6659 2.00000
256 -3.5883 2.00000
257 -3.5379 2.00000
258 -3.5045 2.00000
259 -3.4440 2.00000
260 -3.4048 2.00000
261 -3.3770 2.00000
262 -3.3450 2.00000
263 -3.2803 2.00000
264 -3.2147 2.00000
265 -3.0931 2.00000
266 -3.0638 2.00000
267 -3.0014 2.00000
268 -2.9717 2.00000
269 -2.8658 2.00000
270 -2.7994 2.00000
271 -2.7646 2.00000
272 -2.7289 2.00001
273 -2.6955 2.00003
274 -2.6263 2.00022
275 -2.5790 2.00076
276 -2.5654 2.00106
277 -2.5433 2.00178
278 -2.5089 2.00380
279 -2.4839 2.00631
280 -2.4218 2.01872
281 -2.3764 2.03510
282 -2.3236 2.05888
283 -2.2982 2.06786
284 -2.2592 2.06823
285 -2.2447 2.06120
286 -2.2028 2.00571
287 -2.1888 1.97232
288 -2.1604 1.87664
289 -2.1092 1.60363
290 -1.9178 0.18770
291 -1.8951 0.09200
292 -1.8621 -0.00284
293 -1.8129 -0.06472
294 -1.7978 -0.06992
295 -1.7079 -0.04435
296 -1.6810 -0.03251
297 -1.5963 -0.00865
298 -1.4858 -0.00078
299 -1.4626 -0.00043
300 -1.4153 -0.00012
301 -1.2889 -0.00000
302 -1.2542 -0.00000
303 -1.1951 -0.00000
304 -1.1041 -0.00000
305 -1.0758 -0.00000
306 -1.0404 -0.00000
307 -0.9906 -0.00000
308 -0.9137 -0.00000
309 -0.8287 -0.00000
310 -0.7702 -0.00000
311 -0.7152 -0.00000
312 -0.6681 -0.00000
313 -0.6238 -0.00000
314 -0.5425 -0.00000
315 -0.4879 -0.00000
316 -0.4040 -0.00000
317 -0.3910 -0.00000
318 -0.3533 -0.00000
319 -0.2919 -0.00000
320 -0.2073 -0.00000
321 -0.1809 -0.00000
322 -0.1205 -0.00000
323 -0.0846 -0.00000
324 -0.0146 -0.00000
325 0.0217 -0.00000
326 0.0726 -0.00000
327 0.1097 -0.00000
328 0.1368 -0.00000
329 0.1767 -0.00000
330 0.2091 -0.00000
331 0.2390 -0.00000
332 0.2650 -0.00000
333 0.2983 -0.00000
334 0.3671 -0.00000
335 0.4090 -0.00000
336 0.4194 -0.00000
337 0.4745 -0.00000
338 0.5154 -0.00000
339 0.5543 -0.00000
340 0.5762 -0.00000
341 0.6196 -0.00000
342 0.6589 -0.00000
343 0.7068 -0.00000
344 0.7546 -0.00000
345 0.7748 -0.00000
346 0.7824 -0.00000
347 0.8314 -0.00000
348 0.8530 -0.00000
349 0.9076 -0.00000
350 0.9203 -0.00000
351 0.9494 -0.00000
352 1.0128 -0.00000
353 1.0283 -0.00000
354 1.0873 -0.00000
355 1.1083 -0.00000
356 1.1573 -0.00000
357 1.1686 -0.00000
358 1.1999 -0.00000
359 1.2436 -0.00000
360 1.2673 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.491 27.201 0.003 0.019 0.000 0.004 0.036 0.000
27.201 37.964 0.003 0.026 0.000 0.006 0.050 0.000
0.003 0.003 4.330 0.001 -0.002 8.077 0.001 -0.003
0.019 0.026 0.001 4.328 -0.000 0.001 8.074 -0.000
0.000 0.000 -0.002 -0.000 4.325 -0.003 -0.000 8.069
0.004 0.006 8.077 0.001 -0.003 15.077 0.003 -0.006
0.036 0.050 0.001 8.074 -0.000 0.003 15.072 -0.001
0.000 0.000 -0.003 -0.000 8.069 -0.006 -0.001 15.062
total augmentation occupancy for first ion, spin component: 1
6.899 -3.183 -0.674 1.905 -0.038 0.255 -0.737 0.013
-3.183 1.782 0.478 -1.480 0.027 -0.155 0.507 -0.008
-0.674 0.478 2.627 -0.269 -0.410 -0.712 0.078 0.234
1.905 -1.480 -0.269 4.061 -0.271 0.073 -1.192 0.117
-0.038 0.027 -0.410 -0.271 3.366 0.237 0.118 -0.854
0.255 -0.155 -0.712 0.073 0.237 0.215 -0.024 -0.095
-0.737 0.507 0.078 -1.192 0.118 -0.024 0.373 -0.044
0.013 -0.008 0.234 0.117 -0.854 -0.095 -0.044 0.243
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 177203.46279175999.68755************ -223.73358 -42.73048 60.81134
Hartree181740.41086180804.82165************ -208.35716 -53.21241 88.08360
E(xc) -2228.61607 -2224.48461 -2224.02407 -1.90319 -0.01641 0.21680
Local ************************355518.83658 375.26338 103.25010 -156.06845
n-local 2006.02325 1884.05346 1925.66896 41.64302 -0.62199 -4.77449
augment -165.83727 -151.75274 -169.30352 -4.91209 0.44870 0.70118
Kinetic 7466.88001 7395.28434 7407.33595 32.34001 0.11214 15.10087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.7951447 -36.0754859 -18.5361081 10.3403924 7.2296589 4.0708476
in kB -5.2656810 -7.3642542 -3.7838606 2.1108317 1.4758234 0.8310008
external PRESSURE = -5.4712653 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.274E+01 -.398E+02 0.185E+03 0.268E+01 0.392E+02 -.191E+03 0.401E-01 -.358E+00 0.558E+01 -.341E-03 0.486E-03 -.314E-04
-.323E+02 0.266E+02 0.173E+03 0.313E+02 -.265E+02 -.179E+03 -.427E+00 -.270E+00 0.629E+01 -.108E-03 -.562E-04 0.381E-03
0.240E+01 -.491E+01 0.403E+03 -.237E+01 0.501E+01 -.405E+03 -.385E-02 -.177E+00 0.165E+01 -.113E-04 0.687E-05 0.206E-03
0.263E+01 -.397E+01 0.404E+03 -.260E+01 0.410E+01 -.406E+03 0.972E-01 0.277E-01 0.155E+01 0.126E-04 -.290E-04 0.184E-03
-.122E+01 0.910E+01 0.285E+03 0.197E+01 -.865E+01 -.286E+03 -.251E+00 -.950E+00 0.371E+00 -.135E-04 -.186E-05 0.249E-03
0.181E+02 -.279E+02 0.170E+03 -.193E+02 0.308E+02 -.178E+03 0.173E+01 -.479E+01 0.619E+01 -.379E-05 0.959E-04 0.206E-03
0.155E+01 -.278E+01 0.513E+03 -.169E+01 0.321E+01 -.516E+03 0.162E+00 -.467E+00 0.262E+01 0.164E-04 -.191E-04 0.307E-04
0.186E+02 -.688E+02 0.183E+03 -.192E+02 0.683E+02 -.190E+03 0.150E+01 0.384E+00 0.754E+01 0.216E-04 -.139E-05 0.297E-03
-.706E+01 -.244E+01 0.419E+03 0.722E+01 0.231E+01 -.421E+03 0.720E-01 0.150E+00 0.165E+01 0.236E-04 0.848E-04 0.262E-03
0.553E+01 -.178E+01 0.412E+03 -.566E+01 0.161E+01 -.413E+03 0.136E+00 0.154E+00 0.140E+01 -.183E-04 0.494E-04 0.216E-03
0.281E+01 -.109E+02 0.287E+03 -.390E+01 0.103E+02 -.287E+03 0.906E+00 0.423E+00 0.648E+00 -.284E-04 0.424E-04 0.199E-03
-.751E+01 -.296E+01 0.191E+03 0.801E+01 0.228E+01 -.196E+03 -.909E+00 0.733E+00 0.278E+01 -.853E-04 0.127E-03 -.242E-03
-.143E+01 -.205E+01 0.518E+03 0.159E+01 0.187E+01 -.521E+03 -.125E+00 0.154E+00 0.265E+01 -.464E-05 0.811E-04 0.414E-04
-.235E+02 0.227E+02 0.225E+03 0.237E+02 -.228E+02 -.233E+03 -.602E+00 -.541E+00 0.988E+01 -.302E-04 0.105E-03 0.109E-03
-.427E+01 0.512E+01 0.421E+03 0.413E+01 -.516E+01 -.422E+03 -.429E-01 -.161E+00 0.111E+01 0.435E-04 0.219E-04 0.352E-03
-.715E+01 0.345E+01 0.409E+03 0.736E+01 -.341E+01 -.410E+03 -.283E+00 -.104E+00 0.140E+01 0.252E-04 0.507E-04 0.347E-03
-.199E+02 0.496E+01 0.299E+03 0.194E+02 -.519E+01 -.298E+03 0.512E+00 0.418E+00 0.248E+00 0.190E-04 0.733E-04 0.282E-03
-.570E+02 0.305E+02 0.204E+03 0.551E+02 -.292E+02 -.207E+03 0.175E+01 -.166E+01 0.250E+01 0.499E-04 0.499E-04 -.193E-03
-.375E+01 0.339E+01 0.520E+03 0.367E+01 -.354E+01 -.523E+03 0.280E-01 0.183E+00 0.246E+01 0.243E-04 0.446E-04 0.539E-04
-.367E+02 0.340E+02 0.190E+03 0.366E+02 -.354E+02 -.198E+03 -.644E+00 0.351E+01 0.926E+01 -.139E-03 -.500E-03 0.771E-03
-.349E+00 0.561E+01 0.411E+03 0.326E+00 -.529E+01 -.412E+03 -.270E+00 -.530E+00 0.165E+01 0.142E-04 -.135E-03 0.290E-03
-.452E+01 0.746E+01 0.404E+03 0.463E+01 -.710E+01 -.405E+03 0.467E-01 -.201E+00 0.117E+01 0.271E-04 -.123E-03 0.337E-03
-.928E+01 0.200E+02 0.301E+03 0.981E+01 -.196E+02 -.300E+03 -.206E+00 -.741E+00 -.147E+01 0.629E-04 -.689E-04 0.377E-03
-.176E+01 0.428E+01 0.515E+03 0.181E+01 -.373E+01 -.518E+03 0.243E-02 -.632E+00 0.287E+01 0.139E-04 -.150E-03 0.867E-04
-.403E+01 -.526E+01 0.406E+03 0.416E+01 0.479E+01 -.408E+03 0.507E-01 0.480E+00 0.157E+01 -.192E-06 -.555E-04 0.209E-03
-.736E+01 -.102E+02 0.277E+03 0.658E+01 0.100E+02 -.278E+03 0.374E+00 0.852E+00 0.168E+01 0.860E-05 0.714E-05 0.222E-03
0.422E+01 0.142E+01 0.400E+03 -.422E+01 -.158E+01 -.401E+03 -.111E+00 0.127E+00 0.104E+01 -.201E-04 -.838E-04 0.255E-03
-.112E+02 -.134E+02 0.174E+03 0.124E+02 0.118E+02 -.181E+03 -.121E+01 0.229E+01 0.622E+01 0.333E-04 -.191E-04 0.923E-04
-.843E+00 -.153E+01 0.510E+03 0.939E+00 0.110E+01 -.513E+03 -.778E-01 0.403E+00 0.247E+01 -.407E-05 -.857E-04 0.918E-04
0.430E+02 -.229E+02 0.159E+03 -.418E+02 0.226E+02 -.167E+03 0.188E+00 0.132E+01 0.833E+01 0.185E-05 -.205E-03 0.652E-04
-.191E+00 -.295E+01 0.514E+03 0.432E+00 0.295E+01 -.517E+03 -.268E+00 0.371E-01 0.301E+01 0.673E-07 -.725E-04 0.553E-04
-.294E-01 -.104E+02 0.425E+03 0.203E+00 0.102E+02 -.427E+03 -.304E-01 0.459E-01 0.156E+01 0.316E-04 0.753E-04 0.171E-03
0.469E+01 -.277E+02 0.289E+03 -.509E+01 0.276E+02 -.291E+03 0.102E+00 0.509E+00 0.189E+01 0.216E-04 0.163E-04 0.185E-03
-.632E+01 -.102E+02 0.409E+03 0.626E+01 0.100E+02 -.410E+03 0.815E-01 0.117E+00 0.100E+01 -.193E-04 0.437E-04 0.195E-03
-.134E+02 -.793E+01 0.293E+03 0.121E+02 0.742E+01 -.293E+03 0.113E+01 0.340E+00 -.261E+00 0.114E-04 -.264E-04 0.170E-03
-.297E+01 -.247E+02 0.212E+03 0.423E+01 0.237E+02 -.218E+03 -.113E+01 0.491E+00 0.641E+01 0.140E-03 -.135E-03 0.358E-03
-.187E+01 -.674E+01 0.520E+03 0.193E+01 0.631E+01 -.523E+03 -.442E-01 0.433E+00 0.296E+01 -.234E-04 0.445E-04 -.811E-05
0.163E+02 0.489E+02 0.183E+03 -.177E+02 -.494E+02 -.192E+03 0.231E+00 0.121E+01 0.104E+02 0.155E-03 0.540E-04 0.146E-04
0.375E+01 -.326E+01 0.522E+03 -.367E+01 0.314E+01 -.525E+03 -.105E+00 0.238E+00 0.260E+01 0.198E-04 0.768E-04 -.263E-04
0.555E+01 0.337E+01 0.407E+03 -.574E+01 -.337E+01 -.408E+03 -.250E-01 -.114E+00 0.130E+01 -.189E-04 0.849E-04 0.311E-03
0.137E+02 0.112E+02 0.289E+03 -.124E+02 -.106E+02 -.288E+03 -.126E+01 -.586E+00 0.247E-01 -.390E-04 0.439E-04 0.201E-03
0.334E+01 0.307E+01 0.424E+03 -.339E+01 -.271E+01 -.425E+03 0.170E+00 -.167E+00 0.126E+01 0.108E-05 0.104E-03 0.274E-03
-.231E+01 0.428E+01 0.323E+03 0.173E+01 -.452E+01 -.322E+03 0.975E+00 -.485E+00 -.692E+00 0.153E-04 0.480E-04 0.250E-03
0.339E+02 -.288E+02 0.192E+03 -.345E+02 0.309E+02 -.197E+03 0.895E+00 -.494E+01 0.300E+01 -.345E-04 0.187E-03 0.200E-03
0.386E+01 0.172E+01 0.521E+03 -.378E+01 -.199E+01 -.523E+03 -.573E-01 0.225E+00 0.258E+01 -.638E-05 0.135E-03 0.122E-04
0.151E+02 -.307E+02 0.186E+03 -.156E+02 0.308E+02 -.191E+03 0.510E+00 -.134E+01 0.526E+01 0.310E-04 -.620E-03 -.232E-05
-.145E+00 0.157E+01 0.515E+03 0.722E-01 -.188E+01 -.518E+03 0.388E-01 0.363E+00 0.271E+01 -.164E-04 0.912E-04 0.754E-04
0.246E+01 0.588E+01 0.406E+03 -.255E+01 -.607E+01 -.408E+03 0.789E-01 0.314E+00 0.165E+01 -.231E-04 -.601E-04 0.381E-03
-.166E+01 0.162E+01 0.282E+03 0.206E+01 -.157E+01 -.281E+03 -.507E+00 0.285E+00 0.246E+00 0.265E-04 -.691E-04 0.372E-03
0.841E+01 0.412E+01 0.417E+03 -.827E+01 -.429E+01 -.418E+03 -.218E+00 0.103E+00 0.142E+01 -.629E-04 -.337E-04 0.359E-03
0.156E+02 -.767E+01 0.285E+03 -.155E+02 0.735E+01 -.285E+03 -.255E+00 0.652E+00 0.313E+00 -.446E-04 0.246E-05 0.338E-03
-.668E+01 0.392E+01 0.160E+03 0.654E+01 -.437E+01 -.168E+03 -.794E+00 0.748E+00 0.788E+01 -.286E-04 0.774E-04 0.390E-03
0.271E+01 0.294E+01 0.516E+03 -.265E+01 -.328E+01 -.519E+03 -.199E-01 0.246E+00 0.256E+01 -.362E-04 -.690E-04 0.113E-03
0.125E+02 0.295E+02 0.154E+03 -.119E+02 -.292E+02 -.160E+03 0.740E+00 -.263E+00 0.567E+01 -.350E-05 -.431E-04 0.331E-04
-.146E+01 0.418E+01 0.512E+03 0.152E+01 -.420E+01 -.515E+03 -.125E+00 0.967E-01 0.283E+01 0.164E-04 -.969E-04 0.124E-03
0.555E+01 0.144E+02 0.279E+03 -.572E+01 -.143E+02 -.279E+03 0.753E-01 -.443E+00 -.711E-01 -.243E-04 -.214E-04 0.326E-03
0.223E+01 0.263E+01 0.514E+03 -.229E+01 -.229E+01 -.516E+03 0.436E-01 -.293E+00 0.228E+01 0.216E-06 -.123E-03 0.682E-04
0.126E+02 -.253E+01 0.283E+03 -.112E+02 0.327E+01 -.282E+03 -.140E+01 -.292E+00 -.398E+00 0.734E-05 -.283E-04 0.255E-03
-.122E+01 -.505E+01 0.513E+03 0.109E+01 0.501E+01 -.516E+03 0.873E-01 0.355E-01 0.246E+01 -.566E-05 0.143E-04 0.584E-04
-.970E+01 -.251E+02 0.302E+03 0.938E+01 0.248E+02 -.302E+03 -.359E+00 0.120E+01 0.207E+00 0.219E-04 0.207E-04 0.247E-03
-.192E+01 -.685E+00 0.524E+03 0.223E+01 0.776E+00 -.527E+03 -.309E+00 -.631E-01 0.279E+01 0.999E-06 0.127E-03 -.168E-04
0.489E+01 0.846E+01 0.312E+03 -.383E+01 -.841E+01 -.311E+03 -.883E+00 -.151E+00 -.241E+00 0.797E-05 0.715E-04 0.336E-03
0.112E+01 0.394E+01 0.522E+03 -.110E+01 -.349E+01 -.525E+03 -.303E-01 -.399E+00 0.261E+01 0.359E-05 0.136E-05 0.700E-04
0.161E+02 0.144E+02 0.301E+03 -.132E+02 -.131E+02 -.300E+03 -.264E+01 -.118E+01 -.572E+00 -.107E-04 -.120E-03 0.470E-03
-.284E+02 0.343E+02 -.348E+03 0.361E+02 -.469E+02 0.358E+03 -.743E+01 0.125E+02 -.958E+01 0.101E-03 0.788E-04 0.513E-04
0.477E+02 -.193E+02 -.764E+03 -.616E+02 0.229E+02 0.782E+03 0.137E+02 -.393E+01 -.184E+02 0.333E-03 -.305E-03 -.798E-03
-.479E+02 0.359E+02 -.304E+03 0.560E+02 -.419E+02 0.313E+03 -.778E+01 0.614E+01 -.905E+01 -.836E-04 0.166E-03 -.222E-03
0.152E+02 0.354E+02 -.437E+02 -.902E+01 -.449E+02 0.415E+02 -.605E+01 0.971E+01 0.200E+01 0.321E-03 -.154E-03 0.124E-03
0.125E+02 0.133E+02 -.400E+03 -.125E+02 -.791E+01 0.409E+03 -.319E+00 -.526E+01 -.939E+01 0.732E-04 0.755E-04 -.169E-03
-.496E+02 0.916E+02 -.724E+03 0.512E+02 -.103E+03 0.742E+03 -.176E+01 0.118E+02 -.186E+02 -.890E-04 -.515E-04 -.665E-03
0.270E+01 0.893E+01 -.281E+03 -.115E+02 -.100E+02 0.295E+03 0.907E+01 0.108E+01 -.139E+02 -.222E-04 0.170E-03 -.253E-03
-.192E+02 -.381E+02 -.259E+03 0.240E+02 0.515E+02 0.263E+03 -.497E+01 -.135E+02 -.335E+01 -.180E-03 -.640E-03 0.119E-04
-.251E+02 0.531E+02 -.749E+02 0.224E+02 -.753E+02 0.689E+02 0.265E+01 0.221E+02 0.614E+01 -.281E-03 -.148E-04 0.388E-04
0.145E+01 -.823E+02 -.316E+03 -.738E+01 0.876E+02 0.316E+03 0.603E+01 -.517E+01 0.406E+00 -.770E-04 0.147E-03 0.186E-03
-.319E+02 -.730E+02 -.691E+03 0.486E+02 0.841E+02 0.703E+03 -.176E+02 -.110E+02 -.123E+02 0.308E-04 0.117E-03 -.699E-03
0.399E+01 0.150E+02 -.205E+03 -.386E+01 -.172E+02 0.209E+03 0.560E-01 0.190E+01 -.339E+01 0.851E-04 0.216E-03 0.185E-03
0.791E+01 -.472E+02 -.182E+03 -.993E+01 0.504E+02 0.183E+03 0.197E+01 -.342E+01 -.107E+01 -.822E-04 -.262E-04 0.490E-03
-.277E+02 -.542E+02 -.256E+03 0.307E+02 0.607E+02 0.258E+03 -.297E+01 -.650E+01 -.231E+01 -.243E-04 -.169E-03 0.231E-03
-.503E+02 -.978E+02 -.633E+03 0.643E+02 0.108E+03 0.644E+03 -.140E+02 -.101E+02 -.109E+02 -.305E-03 0.525E-04 0.356E-03
-.179E+02 0.536E+02 -.866E+02 0.224E+02 -.720E+02 0.844E+02 -.494E+01 0.187E+02 0.199E+01 -.691E-04 0.331E-03 0.442E-03
0.336E+02 -.654E+00 -.656E+03 -.488E+02 0.137E+01 0.667E+03 0.151E+02 -.814E+00 -.117E+02 -.116E-03 -.570E-04 -.438E-03
-.360E+02 -.664E+02 -.209E+03 0.497E+02 0.734E+02 0.200E+03 -.139E+02 -.693E+01 0.923E+01 0.101E-04 -.262E-06 -.100E-04
-.548E+02 0.333E+02 -.323E+03 0.574E+02 -.351E+02 0.317E+03 -.273E+01 0.155E+01 0.642E+01 -.226E-03 0.118E-03 0.917E-04
0.899E+01 -.257E+01 -.674E+02 -.216E+02 0.204E+02 0.665E+02 0.128E+02 -.176E+02 0.103E+01 0.147E-03 -.326E-04 0.909E-04
-.449E+02 0.644E+02 -.239E+03 0.519E+02 -.739E+02 0.242E+03 -.731E+01 0.948E+01 -.323E+01 -.258E-03 0.689E-04 -.318E-04
0.716E+02 0.564E+02 -.117E+03 -.742E+02 -.611E+02 0.112E+03 0.209E+01 0.456E+01 0.551E+01 -.369E-04 0.166E-03 0.703E-04
-.371E+02 -.182E+02 -.115E+03 0.388E+02 0.504E+01 0.116E+03 -.168E+01 0.132E+02 -.104E+01 0.514E-04 0.615E-04 0.244E-03
-.135E+03 0.377E+01 -.228E+03 0.154E+03 -.295E+01 0.225E+03 -.184E+02 -.102E+01 0.329E+01 -.617E-04 -.140E-04 0.281E-04
0.463E+01 0.560E+02 -.703E+03 -.188E+01 -.652E+02 0.720E+03 -.293E+01 0.952E+01 -.163E+02 -.620E-04 -.516E-04 -.481E-03
0.753E+02 0.100E+02 -.358E+03 -.860E+02 -.869E+01 0.377E+03 0.108E+02 -.137E+01 -.193E+02 0.418E-04 -.416E-04 -.134E-04
0.617E+02 0.719E+02 -.264E+03 -.623E+02 -.823E+02 0.262E+03 0.856E+00 0.107E+02 0.209E+01 0.253E-03 0.202E-03 0.114E-03
0.710E+02 -.380E+02 0.609E+02 -.815E+02 0.440E+02 -.676E+02 0.105E+02 -.613E+01 0.720E+01 0.704E-04 0.190E-03 0.183E-03
-.390E+01 -.221E+02 -.250E+03 0.131E+02 0.332E+02 0.238E+03 -.902E+01 -.113E+02 0.112E+02 0.211E-03 0.744E-04 0.278E-03
0.174E+02 0.202E+01 -.376E+03 -.194E+02 -.123E+02 0.388E+03 0.231E+01 0.106E+02 -.112E+02 0.140E-03 0.135E-03 0.291E-03
0.368E+02 -.268E+02 -.577E+03 -.583E+02 0.392E+02 0.576E+03 0.219E+02 -.127E+02 0.114E+01 0.320E-03 -.262E-03 0.567E-03
0.236E+01 -.580E+02 -.505E+03 0.145E+02 0.626E+02 0.506E+03 -.170E+02 -.472E+01 -.354E+00 0.848E-04 -.166E-03 0.114E-02
0.166E+02 -.122E+02 -.809E+02 -.241E+02 0.218E+02 0.788E+02 0.790E+01 -.941E+01 0.217E+01 -.156E-04 -.105E-04 0.188E-03
0.651E+02 0.534E+02 -.245E+03 -.784E+02 -.503E+02 0.246E+03 0.133E+02 -.371E+01 0.131E+00 -.820E-04 -.128E-03 -.268E-03
0.545E+01 -.540E+02 -.327E+03 -.205E+01 0.645E+02 0.336E+03 -.390E+01 -.106E+02 -.934E+01 -.171E-03 0.183E-03 0.140E-03
0.172E+02 0.113E+02 0.703E+02 -.168E+02 -.142E+02 -.804E+02 -.236E+00 0.338E+01 0.101E+02 -.789E-04 -.180E-03 0.733E-03
-.270E+02 0.123E+03 -.612E+03 0.263E+02 -.148E+03 0.601E+03 0.478E+00 0.259E+02 0.108E+02 -.390E-03 0.490E-03 0.430E-03
0.329E+02 -.127E+02 -.278E+03 -.317E+02 0.149E+02 0.279E+03 -.751E+00 -.236E+01 -.226E+01 0.228E-03 0.156E-03 -.262E-03
-.512E+02 -.124E+02 -.331E+03 0.490E+02 0.109E+02 0.332E+03 0.211E+01 0.139E+01 -.213E+01 -.291E-04 -.529E-04 0.884E-04
0.944E+01 -.129E+02 -.312E+03 -.531E+01 0.113E+02 0.309E+03 -.390E+01 0.157E+01 0.268E+01 -.144E-03 0.243E-03 -.195E-03
0.464E+01 0.316E+02 -.343E+03 -.168E+01 -.303E+02 0.345E+03 -.313E+01 -.843E+00 -.108E+01 0.145E-03 -.947E-04 -.986E-04
0.183E+02 -.409E+02 -.328E+03 -.112E+02 0.401E+02 0.324E+03 -.730E+01 0.986E+00 0.387E+01 -.161E-03 -.113E-04 0.404E-03
0.105E+02 -.294E+01 -.355E+03 -.115E+02 0.358E+01 0.356E+03 0.924E+00 -.570E+00 -.760E+00 -.887E-04 -.132E-03 0.197E-03
-.291E+01 0.194E+02 -.250E+03 0.357E+01 -.162E+02 0.251E+03 -.898E+00 -.307E+01 -.652E+00 0.117E-03 0.749E-04 0.234E-03
-.118E+02 -.273E+02 -.364E+03 0.104E+02 0.233E+02 0.362E+03 0.145E+01 0.431E+01 0.220E+01 -.380E-04 -.135E-03 -.596E-04
0.454E+00 0.108E+02 -.342E+03 -.601E+00 -.934E+01 0.343E+03 0.442E+00 -.131E+01 -.438E+00 -.269E-03 -.849E-05 -.491E-04
0.136E+02 0.616E+02 -.296E+03 -.950E+01 -.633E+02 0.296E+03 -.388E+01 0.242E+01 -.351E+00 -.751E-04 -.246E-04 -.440E-04
-.447E+02 -.745E+02 -.262E+03 0.446E+02 0.692E+02 0.263E+03 0.570E-01 0.560E+01 -.856E+00 -.729E-04 0.286E-03 -.229E-03
-.461E+02 0.626E+01 -.278E+03 0.430E+02 -.507E+01 0.280E+03 0.320E+01 -.139E+01 -.202E+01 -.175E-03 0.183E-04 -.105E-03
-.317E+02 0.241E+02 -.271E+03 0.270E+02 -.277E+02 0.271E+03 0.506E+01 0.387E+01 0.148E+00 -.401E-04 -.539E-04 0.977E-04
0.371E+02 0.177E+02 -.205E+03 -.378E+02 -.160E+02 0.206E+03 0.736E+00 -.144E+01 -.105E+01 -.989E-05 0.122E-03 0.375E-04
0.325E+02 -.343E+02 -.398E+03 -.315E+02 0.385E+02 0.395E+03 -.977E+00 -.427E+01 0.272E+01 0.310E-03 0.187E-03 0.200E-03
0.185E+02 0.101E+02 -.193E+03 -.204E+02 -.622E+01 0.193E+03 0.221E+01 -.431E+01 0.915E+00 0.841E-04 0.117E-03 0.300E-03
-.488E+01 -.108E+02 -.314E+03 0.633E+01 0.135E+02 0.309E+03 -.177E+01 -.278E+01 0.455E+01 0.128E-03 -.162E-03 0.446E-03
-.328E+02 -.309E+01 -.374E+03 0.332E+02 0.775E-01 0.375E+03 -.242E+00 0.316E+01 -.257E+00 -.107E-03 -.703E-04 0.418E-03
0.101E+02 0.222E+02 -.248E+03 -.114E+02 -.190E+02 0.250E+03 0.166E+01 -.313E+01 -.197E+01 0.837E-04 0.291E-03 -.226E-03
0.651E+01 0.288E+02 -.417E+03 -.757E+01 -.244E+02 0.416E+03 0.103E+01 -.410E+01 0.830E+00 -.818E-04 -.659E-04 -.506E-03
-.287E+02 -.206E+02 -.337E+03 0.285E+02 0.173E+02 0.337E+03 0.928E+00 0.295E+01 0.311E-01 0.713E-04 0.117E-04 -.270E-03
0.496E+02 0.256E+02 -.347E+03 -.453E+02 -.282E+02 0.348E+03 -.453E+01 0.218E+01 -.813E+00 0.107E-03 -.283E-03 -.982E-04
-.125E+02 0.408E+02 -.329E+03 0.120E+02 -.391E+02 0.329E+03 0.804E+00 -.163E+01 -.190E+00 0.116E-03 0.607E-04 0.120E-04
0.126E+02 -.155E+02 -.289E+03 -.157E+02 0.172E+02 0.290E+03 0.307E+01 -.154E+01 -.184E+01 0.224E-04 0.433E-04 -.167E-04
-.519E+01 0.836E-01 -.270E+03 0.521E+01 -.109E+00 0.270E+03 -.141E-01 0.244E-01 -.123E+00 -.950E-04 0.257E-03 -.656E-05
0.135E+03 -.665E+01 -.562E+03 -.135E+03 0.613E+01 0.562E+03 -.313E+00 0.828E+00 0.766E+00 0.102E-04 0.517E-03 0.897E-03
0.196E+01 -.771E+02 -.554E+03 -.282E+01 0.802E+02 0.560E+03 0.616E+00 -.211E+01 -.554E+01 -.390E-03 0.777E-03 0.144E-02
-.834E+02 0.333E+02 -.602E+03 0.835E+02 -.337E+02 0.602E+03 -.304E-01 0.886E+00 0.501E+00 -.446E-03 0.501E-03 0.819E-03
0.436E+02 -.299E+02 -.689E+02 -.482E+02 0.329E+02 0.691E+02 0.460E+01 -.300E+01 -.132E+00 -.191E-04 0.738E-04 -.379E-04
0.982E+01 0.507E+02 -.789E+02 -.109E+02 -.559E+02 0.806E+02 0.111E+01 0.512E+01 -.168E+01 0.970E-05 0.995E-04 -.989E-05
-.217E+02 0.142E+01 -.326E+02 0.237E+02 -.156E+01 0.275E+02 -.197E+01 0.143E+00 0.511E+01 -.503E-04 0.794E-04 0.127E-03
0.418E+02 0.582E+02 -.135E+03 -.435E+02 -.624E+02 0.134E+03 0.193E+01 0.485E+01 0.162E+00 -.750E-05 0.796E-04 0.164E-03
0.489E+02 -.397E+02 -.108E+03 -.519E+02 0.427E+02 0.105E+03 0.302E+01 -.318E+01 0.321E+01 0.261E-04 0.139E-03 0.186E-03
0.304E+02 -.265E+02 -.178E+03 -.310E+02 0.280E+02 0.182E+03 0.102E+01 -.201E+01 -.455E+01 0.109E-04 0.184E-03 0.269E-03
-.145E+02 -.776E+02 -.125E+03 0.154E+02 0.816E+02 0.125E+03 -.107E+01 -.487E+01 0.649E+00 -.129E-03 0.129E-03 0.240E-03
0.240E+02 0.844E+01 -.123E+03 -.248E+02 -.835E+01 0.125E+03 0.390E+00 0.525E+00 -.195E+01 0.243E-04 0.406E-04 0.530E-04
-.371E+02 -.222E+02 -.901E+02 0.408E+02 0.244E+02 0.934E+02 -.374E+01 -.225E+01 -.336E+01 -.367E-04 0.266E-04 -.578E-04
-.215E+02 -.443E+02 -.165E+03 0.223E+02 0.473E+02 0.168E+03 -.841E+00 -.388E+01 -.310E+01 -.154E-03 0.113E-03 0.244E-03
0.103E+02 0.541E+02 -.163E+03 -.121E+02 -.578E+02 0.165E+03 0.190E+01 0.405E+01 -.282E+01 -.662E-04 0.175E-03 0.189E-03
-.654E+02 0.213E+02 -.122E+03 0.708E+02 -.230E+02 0.120E+03 -.498E+01 0.166E+01 0.224E+01 -.131E-03 0.791E-04 0.191E-03
-----------------------------------------------------------------------------------------------
0.182E+02 -.170E+02 -.566E+02 0.185E-12 0.181E-12 -.554E-12 -.183E+02 0.171E+02 0.567E+02 -.206E-02 0.412E-02 0.197E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.025724 -0.913283 -0.259437
-2.39143 18.28492 10.79530 -1.429127 -0.165706 0.171012
8.90215 15.88120 8.06106 0.027210 -0.073914 0.024158
0.13751 17.08306 8.06106 0.135037 0.149713 0.039000
-0.53805 18.88584 9.42818 0.502659 -0.495442 0.260760
-1.04031 14.67935 10.79530 0.568195 -1.910220 -1.297559
-1.71587 16.48213 6.69394 0.026995 -0.037014 -0.079610
7.72433 13.47749 10.79530 0.905736 -0.116976 0.122503
6.54652 11.07378 8.06106 0.233731 0.015877 0.011316
10.25328 12.27563 8.06106 0.012150 -0.009080 -0.050754
9.57771 14.07842 9.42818 -0.176908 -0.184094 0.328239
9.07546 9.87192 10.79530 -0.417474 0.047872 -1.541674
8.39990 11.67470 6.69394 0.034707 -0.026501 -0.146920
5.36870 8.67006 10.79530 -0.317445 -0.612359 1.221770
4.19088 6.26635 8.06106 -0.184654 -0.200920 -0.029765
7.89764 7.46821 8.06106 -0.065785 -0.071213 0.037341
7.22208 9.27099 9.42818 0.008226 0.193684 0.437361
6.71982 5.06449 10.79530 -0.231006 -0.384645 -0.895970
6.04426 6.86728 6.69394 -0.048643 0.024881 -0.027397
3.01306 3.86264 10.79530 -0.834023 2.127517 1.156642
1.83524 1.45892 8.06106 -0.291737 -0.212276 0.083926
5.54200 2.66078 8.06106 0.150425 0.159133 0.001022
4.86644 4.46357 9.42818 0.327461 -0.345027 -0.255052
3.68862 2.05985 6.69394 0.052627 -0.083608 -0.076033
3.84427 18.28492 8.06106 0.184300 0.013389 0.004970
6.21756 0.85800 9.42818 -0.400219 0.690575 0.477133
10.59988 0.25707 8.06106 -0.106011 -0.041047 -0.106365
6.37321 17.08306 10.79530 -0.051942 0.734436 -0.346286
5.69765 18.88584 6.69394 0.019857 -0.023201 -0.105566
2.66645 15.88120 10.79530 1.360013 0.997423 -0.287211
1.99089 17.68399 6.69394 -0.025872 0.031504 -0.190648
1.48863 13.47749 8.06106 0.144101 -0.147962 0.004465
0.81307 15.28027 9.42818 -0.304492 0.431623 0.484536
5.19539 14.67935 8.06106 0.024788 -0.029066 -0.013649
4.51983 16.48213 9.42818 -0.214011 -0.176613 -0.061704
4.01758 12.27563 10.79530 0.138102 -0.490548 0.588912
3.34201 14.07842 6.69394 0.016091 0.009026 -0.178017
0.31082 11.07378 10.79530 -1.168616 0.774576 0.928252
-0.36475 12.87656 6.69394 -0.031005 0.114715 -0.077358
-0.86700 8.67006 8.06106 -0.220546 -0.111180 0.011094
-1.54256 10.47285 9.42818 0.007858 0.035197 0.408250
2.83976 9.87192 8.06106 0.117278 0.188623 0.055429
2.16420 11.67470 9.42818 0.404861 -0.720743 -0.211588
1.66194 7.46821 10.79530 0.264703 -2.901380 -1.906234
0.98638 9.27099 6.69394 0.015212 -0.046119 -0.030651
10.42658 6.26635 10.79530 -0.022514 -1.303792 0.100461
9.75102 8.06914 6.69394 -0.032859 0.051568 -0.125170
9.24876 3.86264 8.06106 -0.008918 0.127200 0.042623
8.57320 5.66542 9.42818 -0.103153 0.340726 0.475288
0.48412 5.06449 8.06106 -0.077042 -0.063107 0.042491
-0.19144 6.86728 9.42818 -0.201427 0.326560 0.455049
11.77770 2.66078 10.79530 -0.928707 0.301021 -0.117153
11.10214 4.46357 6.69394 0.043992 -0.090675 -0.124598
8.07094 1.45892 10.79530 1.377584 0.025860 -0.510789
7.39538 3.26171 6.69394 -0.063015 0.078086 -0.193792
9.92432 2.05985 9.42818 -0.093854 -0.397288 0.268940
-0.01814 0.85800 6.69394 -0.009648 0.047589 -0.075064
8.22659 17.68399 9.42818 0.040312 0.444507 0.106397
7.04877 15.28027 6.69394 -0.040595 -0.006407 -0.099446
5.87095 12.87656 9.42818 -0.686154 0.962810 0.055796
4.69314 10.47285 6.69394 -0.001285 0.027171 -0.117274
3.51532 8.06914 9.42818 0.183307 -0.104190 -0.027846
2.33750 5.66542 6.69394 -0.016601 0.045559 -0.115353
1.15968 3.26171 9.42818 0.233917 0.080276 -0.300431
6.74427 16.68510 12.43410 0.260661 -0.069235 0.014832
8.04670 19.04938 14.07354 -0.198262 -0.319016 -0.296699
8.59275 2.14860 12.30297 0.352161 0.099753 -0.353890
10.61354 4.67423 11.60099 0.137223 0.209725 -0.223670
11.35843 2.46776 12.49704 -0.340911 0.110282 -0.134771
8.12886 7.17674 14.13482 -0.129669 0.265462 -0.385819
9.21566 9.55181 12.40609 0.265485 0.006126 0.427354
10.43541 7.05991 12.32690 -0.173667 -0.088333 0.367510
7.71648 12.01379 11.78963 -0.038062 -0.155247 0.132830
8.53181 14.14905 12.37318 0.098812 0.099346 0.160933
10.23216 11.93907 13.78199 -0.927680 0.159040 -0.105604
9.47537 17.23348 12.06851 0.188454 -0.359223 0.047937
3.20709 13.31115 11.98403 -0.046882 -0.171876 -0.086602
3.79187 15.82799 12.14541 -0.041474 0.028550 -0.004536
5.62494 13.65088 13.44240 0.057116 0.147957 0.130143
2.16006 18.20895 11.70498 -0.518522 0.203116 -0.242782
6.32182 1.26449 13.47043 -0.067391 -0.095362 -0.239040
5.05513 18.39151 12.09354 -0.264232 0.086767 0.079855
4.09706 4.16591 12.32001 -0.115115 -0.303901 0.092002
6.05576 6.27227 11.74111 0.128771 0.262754 0.134349
6.84622 3.99815 12.13433 -0.258445 -0.004010 -0.058442
4.09158 9.02401 12.07145 -0.544238 -0.164116 -0.027099
4.94800 11.35018 11.91706 -0.048102 0.041148 0.044684
6.35336 8.63196 12.36139 0.552606 -0.194075 0.014403
0.13522 5.46023 13.79418 -0.181603 0.298580 0.064605
1.59049 7.66500 12.46760 0.060975 -0.024644 0.137754
-0.40005 10.36412 12.32721 0.228436 0.272421 0.107373
0.07623 12.87042 11.21304 -0.031234 -0.137914 0.456188
1.96035 10.85932 12.30309 0.214430 -0.187357 -0.431023
-1.33015 14.99346 12.45575 0.258429 0.326692 0.502948
-0.40841 17.57493 13.21018 0.463531 -0.283338 0.404643
1.37813 14.94118 12.81937 -0.073298 -0.056943 0.748695
0.43144 0.54125 11.67678 0.320102 0.221751 0.077795
2.10020 3.00782 12.04808 -0.030129 -0.564930 0.385234
3.60440 0.74119 12.29632 -0.496252 0.023431 0.057052
2.06924 5.56137 11.24738 0.141822 0.412796 -0.027240
4.72385 8.89798 14.73418 -0.268624 0.167468 -0.220407
9.79607 3.49769 12.84356 0.381621 -0.082127 -0.312871
9.50278 8.07202 13.61563 -0.044648 -0.073770 -0.302667
8.74543 12.54913 13.20628 0.230763 -0.086357 -0.108143
8.16243 17.42793 13.49487 -0.162987 0.430012 -0.021243
4.13646 14.39548 13.14399 -0.245993 0.109238 -0.139909
5.04305 16.87495 13.19887 -0.014249 0.067971 0.291794
3.52333 18.93647 12.78761 -0.233995 0.130975 0.277246
7.22226 2.72019 13.40219 0.010533 0.329454 0.127883
5.46353 4.87649 13.17148 0.295234 0.139494 0.020619
6.58458 7.06077 13.36128 0.181977 0.712308 -0.194381
5.28103 9.71123 13.28487 -0.010576 0.295000 0.181585
6.16486 12.07175 13.04046 0.121154 -0.201459 -0.207602
1.56992 5.80509 12.96709 0.318272 0.322934 0.055460
2.48806 9.20454 12.75430 -0.016003 0.237349 0.202062
0.83301 11.02191 13.73329 -0.050154 -0.039609 -0.194187
1.40566 13.24977 12.34958 0.307778 -0.392004 0.370563
0.05178 15.94408 13.16210 -0.314724 -0.110294 -0.381743
1.07991 18.50852 13.40412 0.160648 0.146843 0.248556
1.89653 1.31755 12.60498 0.318458 0.072702 0.018164
2.92966 3.67173 13.68768 -0.027641 0.280082 -0.343231
12.02138 1.07248 13.38778 0.789054 -0.426432 0.083569
10.93674 5.68423 13.54385 -0.170784 -0.467606 -0.366900
10.64813 10.27514 13.45688 0.247759 0.122019 -0.138146
9.47508 15.55937 12.93181 -0.025517 0.153479 -0.095065
6.60500 9.21602 22.52852 0.005077 -0.001231 0.002727
2.96875 9.47430 16.37487 -0.163805 0.302691 0.834968
4.45372 9.55355 15.98938 -0.242049 0.986709 0.233920
5.35534 9.04240 17.09689 -0.002216 0.545772 0.840159
5.68697 9.81582 22.55251 -0.003080 0.002385 -0.000256
6.38301 8.19524 22.86269 0.001350 -0.002610 0.000519
6.99890 9.18826 21.50500 0.003531 -0.000379 -0.006424
2.56138 8.43192 16.33748 0.287896 0.565498 0.044386
2.36832 10.11366 15.71484 0.036311 -0.135886 0.128701
2.77187 9.91492 17.39473 0.476750 -0.532053 -0.504175
4.69320 10.65771 15.82703 -0.126195 -0.791399 0.275549
1.91450 9.23996 14.28515 -0.440537 0.617686 -0.405836
7.35116 9.66441 23.19588 0.000920 -0.001411 -0.001844
5.53692 9.91497 17.79495 -0.056312 -0.900797 -0.334411
4.93785 8.18940 17.68218 0.084951 0.374807 -0.355340
6.30653 8.73502 16.66844 0.425784 -0.066733 0.001672
-----------------------------------------------------------------------------------
total drift: -0.136335 0.077812 0.091197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -783.4000456109 eV
energy without entropy= -783.5158547984 energy(sigma->0) = -783.43864867
d Force = 0.4632562E+00[ 0.270E+00, 0.657E+00] d Energy = 0.4620691E+00 0.119E-02
d Force = 0.4495306E+03[ 0.453E+03, 0.446E+03] d Ewald = 0.4495355E+03-0.495E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.462069 1 .order -0.463256 -0.656814 -0.269698
(g-gl).g = 0.160E+01 g.g = 0.156E+01 gl.gl = 0.168E+01
g(Force) = 0.156E+01 g(Stress)= 0.000E+00 ortho =-0.636E-01
gamma = 0.95220
trial = 0.43678
opt step = 0.75101 (harmonic = 0.74107) maximal distance =0.14751788
next E = -783.496620 (d E = -0.55864)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.3017882E+00 (-0.1760475E+02)
number of electron 577.9999770 magnetization
augmentation part 8.4988363 magnetization
free energy = -0.783098249801E+03 energy without entropy= -0.783218563134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.4365492E+00 (-0.4850884E+00)
number of electron 577.9999770 magnetization
augmentation part 8.5222652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
0.7296
free energy = -0.783534799003E+03 energy without entropy= -0.783655335230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.2596242E-01 (-0.7335071E-02)
number of electron 577.9999770 magnetization
augmentation part 8.5160500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.2580 1.2580
free energy = -0.783508836586E+03 energy without entropy= -0.783628930598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.8622972E-02 (-0.1321676E-01)
number of electron 577.9999770 magnetization
augmentation part 8.4677670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
1.7048 1.0256 0.5222
free energy = -0.783500213614E+03 energy without entropy= -0.783622184156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) : 0.2255954E-02 (-0.3916239E-02)
number of electron 577.9999770 magnetization
augmentation part 8.4849340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
1.8885 0.9302 0.6045 0.6045
free energy = -0.783497957661E+03 energy without entropy= -0.783618572663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.1251934E-02 (-0.7051189E-03)
number of electron 577.9999770 magnetization
augmentation part 8.4807788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0711
2.1914 0.9250 0.9250 0.8381 0.4762
free energy = -0.783496705727E+03 energy without entropy= -0.783618248389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.3772370E-03 (-0.7273642E-03)
number of electron 577.9999770 magnetization
augmentation part 8.4896621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.2351 1.0395 1.0395 0.7500 0.7500 0.4722
free energy = -0.783496328490E+03 energy without entropy= -0.783617078345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.9688183E-04 (-0.1659350E-03)
number of electron 577.9999770 magnetization
augmentation part 8.4874700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
2.3256 1.1479 1.1479 0.8344 0.8344 0.6230 0.4480
free energy = -0.783496425372E+03 energy without entropy= -0.783617429743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.1129635E-04 (-0.3773594E-04)
number of electron 577.9999770 magnetization
augmentation part 8.4899121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0411
2.3377 1.0097 1.0097 1.1450 1.1450 0.5885 0.5467 0.5467
free energy = -0.783496414075E+03 energy without entropy= -0.783617372715E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.2878151E-05 (-0.5235534E-04)
number of electron 577.9999770 magnetization
augmentation part 8.4907001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0242
2.3216 1.5838 0.9661 0.9661 0.9747 0.7295 0.7295 0.4731 0.4731
free energy = -0.783496411197E+03 energy without entropy= -0.783617420179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.1354996E-04 (-0.1093835E-04)
number of electron 577.9999770 magnetization
augmentation part 8.4901598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0572
2.5068 1.8859 0.9377 0.9377 0.8533 0.8533 0.9380 0.7556 0.4520 0.4520
free energy = -0.783496424747E+03 energy without entropy= -0.783617320330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.1524919E-04 (-0.5678034E-05)
number of electron 577.9999770 magnetization
augmentation part 8.4892540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0387
2.5775 1.8571 0.9568 0.9568 0.9963 0.9963 0.6932 0.6932 0.7563 0.4969
0.4452
free energy = -0.783496439996E+03 energy without entropy= -0.783617365893E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1208103E-04 (-0.1542141E-05)
number of electron 577.9999770 magnetization
augmentation part 8.4894665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0695
2.6269 1.9988 1.1736 1.1736 0.9099 0.9099 0.8419 0.8419 0.7091 0.7091
0.4858 0.4530
free energy = -0.783496452077E+03 energy without entropy= -0.783617372659E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.1529670E-04 (-0.4684617E-06)
number of electron 577.9999770 magnetization
augmentation part 8.4893805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
2.7243 1.9746 1.5690 0.9456 0.9456 1.0443 0.8778 0.8778 0.7440 0.6438
0.6438 0.4542 0.4888
free energy = -0.783496467374E+03 energy without entropy= -0.783617369101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.9849118E-05 (-0.2043682E-06)
number of electron 577.9999770 magnetization
augmentation part 8.4893805 magnetization
free energy = -0.783496477223E+03 energy without entropy= -0.783617382830E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6788 2 -92.5858 3 -91.0792 4 -91.0238 5 -91.3222
6 -93.1374 7 -91.1618 8 -92.7505 9 -91.1251 10 -91.0445
11 -91.3872 12 -92.6376 13 -91.1269 14 -92.9986 15 -90.9612
16 -91.0323 17 -91.3513 18 -92.2657 19 -91.1844 20 -92.7340
21 -91.0507 22 -90.8970 23 -91.0609 24 -91.1598 25 -91.0936
26 -91.5099 27 -90.9635 28 -92.8186 29 -91.1706 30 -92.9718
31 -91.0886 32 -91.1463 33 -91.6708 34 -90.9064 35 -91.3067
36 -92.6310 37 -91.1370 38 -92.8002 39 -91.1858 40 -90.9947
41 -91.2661 42 -90.9584 43 -91.2255 44 -92.7116 45 -91.2252
46 -92.5677 47 -91.1436 48 -91.0458 49 -91.2319 50 -91.0049
51 -91.2732 52 -93.1064 53 -91.1764 54 -92.7223 55 -91.1032
56 -91.3099 57 -91.2164 58 -91.2530 59 -91.1924 60 -91.3407
61 -91.1769 62 -91.2868 63 -91.1577 64 -91.2523 65 -79.4582
66 -77.8892 67 -79.3473 68 -78.8063 69 -79.6418 70 -77.5110
71 -79.4816 72 -79.2068 73 -79.3717 74 -79.3435 75 -78.0008
76 -78.9121 77 -79.6055 78 -79.2988 79 -77.8623 80 -79.1145
81 -77.5488 82 -78.4165 83 -78.5132 84 -78.7187 85 -78.9486
86 -78.8674 87 -78.6957 88 -78.6316 89 -77.6811 90 -79.8038
91 -78.6914 92 -78.9559 93 -78.3817 94 -80.4385 95 -78.3981
96 -78.7778 97 -79.4515 98 -79.0434 99 -79.3568 100 -78.3880
101 -78.3573 102 -83.4386 103 -82.7494 104 -83.6309 105 -83.0647
106 -83.4381 107 -82.9847 108 -82.7510 109 -82.6051 110 -82.6738
111 -82.7313 112 -82.8522 113 -82.4810 114 -82.9936 115 -83.1907
116 -82.9389 117 -83.4995 118 -83.8496 119 -82.7728 120 -83.1960
121 -82.9687 122 -83.0684 123 -82.8957 124 -82.7026 125 -83.2624
126 -55.5110 127 -56.3936 128 -57.9406 129 -56.2418 130 -39.0437
131 -39.0263 132 -39.0610 133 -39.5869 134 -39.8360 135 -39.6011
136 -39.4192 137 -38.6954 138 -39.0219 139 -39.3825 140 -39.0896
141 -39.8626
E-fermi : -2.0275 XC(G=0): -3.2215 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3773 2.00000
2 -23.8777 2.00000
3 -23.6711 2.00000
4 -23.6558 2.00000
5 -23.6002 2.00000
6 -23.5156 2.00000
7 -23.4361 2.00000
8 -23.3506 2.00000
9 -23.3267 2.00000
10 -23.2856 2.00000
11 -23.2258 2.00000
12 -23.0799 2.00000
13 -23.0038 2.00000
14 -22.9354 2.00000
15 -22.8912 2.00000
16 -22.7255 2.00000
17 -22.6945 2.00000
18 -22.4373 2.00000
19 -22.3336 2.00000
20 -22.3024 2.00000
21 -22.2847 2.00000
22 -22.1752 2.00000
23 -22.0852 2.00000
24 -22.0235 2.00000
25 -21.8528 2.00000
26 -21.8469 2.00000
27 -21.7776 2.00000
28 -21.7415 2.00000
29 -21.5729 2.00000
30 -21.5645 2.00000
31 -21.4837 2.00000
32 -21.2819 2.00000
33 -21.2702 2.00000
34 -21.2628 2.00000
35 -21.0575 2.00000
36 -20.9036 2.00000
37 -20.8142 2.00000
38 -16.9467 2.00000
39 -14.9155 2.00000
40 -14.4278 2.00000
41 -13.2588 2.00000
42 -13.0669 2.00000
43 -13.0056 2.00000
44 -12.7138 2.00000
45 -12.6343 2.00000
46 -12.5525 2.00000
47 -12.5297 2.00000
48 -12.4658 2.00000
49 -12.4423 2.00000
50 -12.3556 2.00000
51 -12.3253 2.00000
52 -12.1836 2.00000
53 -12.1394 2.00000
54 -12.1171 2.00000
55 -11.9739 2.00000
56 -11.8552 2.00000
57 -11.7865 2.00000
58 -11.7444 2.00000
59 -11.6601 2.00000
60 -11.6375 2.00000
61 -11.5305 2.00000
62 -11.4805 2.00000
63 -11.4603 2.00000
64 -11.4368 2.00000
65 -11.3148 2.00000
66 -11.2607 2.00000
67 -11.1998 2.00000
68 -11.1587 2.00000
69 -11.1300 2.00000
70 -11.0490 2.00000
71 -11.0095 2.00000
72 -10.9852 2.00000
73 -10.9591 2.00000
74 -10.8576 2.00000
75 -10.6945 2.00000
76 -10.5791 2.00000
77 -10.5429 2.00000
78 -10.4701 2.00000
79 -10.4206 2.00000
80 -10.4000 2.00000
81 -10.3173 2.00000
82 -10.2540 2.00000
83 -10.1767 2.00000
84 -10.1626 2.00000
85 -10.0840 2.00000
86 -10.0278 2.00000
87 -10.0131 2.00000
88 -9.9413 2.00000
89 -9.8898 2.00000
90 -9.8507 2.00000
91 -9.8300 2.00000
92 -9.7962 2.00000
93 -9.7287 2.00000
94 -9.7101 2.00000
95 -9.6985 2.00000
96 -9.6684 2.00000
97 -9.5989 2.00000
98 -9.5842 2.00000
99 -9.5543 2.00000
100 -9.4964 2.00000
101 -9.4737 2.00000
102 -9.4167 2.00000
103 -9.3909 2.00000
104 -9.3737 2.00000
105 -9.3046 2.00000
106 -9.2490 2.00000
107 -9.2395 2.00000
108 -9.1632 2.00000
109 -9.1495 2.00000
110 -9.1121 2.00000
111 -9.0602 2.00000
112 -8.9909 2.00000
113 -8.9597 2.00000
114 -8.9476 2.00000
115 -8.9247 2.00000
116 -8.8922 2.00000
117 -8.8279 2.00000
118 -8.7878 2.00000
119 -8.7608 2.00000
120 -8.7326 2.00000
121 -8.6337 2.00000
122 -8.6058 2.00000
123 -8.5952 2.00000
124 -8.5354 2.00000
125 -8.5244 2.00000
126 -8.5009 2.00000
127 -8.4523 2.00000
128 -8.4176 2.00000
129 -8.4106 2.00000
130 -8.3572 2.00000
131 -8.3247 2.00000
132 -8.3035 2.00000
133 -8.2448 2.00000
134 -8.2020 2.00000
135 -8.1879 2.00000
136 -8.1339 2.00000
137 -8.1098 2.00000
138 -8.0793 2.00000
139 -8.0302 2.00000
140 -8.0110 2.00000
141 -7.9752 2.00000
142 -7.9552 2.00000
143 -7.9373 2.00000
144 -7.9192 2.00000
145 -7.8723 2.00000
146 -7.8026 2.00000
147 -7.7744 2.00000
148 -7.7300 2.00000
149 -7.6907 2.00000
150 -7.6508 2.00000
151 -7.5487 2.00000
152 -7.5392 2.00000
153 -7.5058 2.00000
154 -7.4424 2.00000
155 -7.4359 2.00000
156 -7.3864 2.00000
157 -7.3618 2.00000
158 -7.3214 2.00000
159 -7.3101 2.00000
160 -7.2483 2.00000
161 -7.2137 2.00000
162 -7.2069 2.00000
163 -7.1637 2.00000
164 -7.1289 2.00000
165 -7.1208 2.00000
166 -7.0896 2.00000
167 -7.0620 2.00000
168 -7.0443 2.00000
169 -6.9973 2.00000
170 -6.9848 2.00000
171 -6.9710 2.00000
172 -6.9377 2.00000
173 -6.9087 2.00000
174 -6.8478 2.00000
175 -6.8428 2.00000
176 -6.8308 2.00000
177 -6.8225 2.00000
178 -6.8035 2.00000
179 -6.7351 2.00000
180 -6.7024 2.00000
181 -6.6553 2.00000
182 -6.6178 2.00000
183 -6.5849 2.00000
184 -6.5663 2.00000
185 -6.5406 2.00000
186 -6.5067 2.00000
187 -6.4665 2.00000
188 -6.4389 2.00000
189 -6.4017 2.00000
190 -6.3773 2.00000
191 -6.3181 2.00000
192 -6.2833 2.00000
193 -6.2741 2.00000
194 -6.2621 2.00000
195 -6.2211 2.00000
196 -6.1613 2.00000
197 -6.1467 2.00000
198 -6.1127 2.00000
199 -6.0885 2.00000
200 -6.0616 2.00000
201 -6.0446 2.00000
202 -6.0092 2.00000
203 -5.9929 2.00000
204 -5.9530 2.00000
205 -5.9227 2.00000
206 -5.9015 2.00000
207 -5.8459 2.00000
208 -5.8224 2.00000
209 -5.7803 2.00000
210 -5.7740 2.00000
211 -5.7189 2.00000
212 -5.7154 2.00000
213 -5.6753 2.00000
214 -5.6446 2.00000
215 -5.6173 2.00000
216 -5.5889 2.00000
217 -5.5425 2.00000
218 -5.5366 2.00000
219 -5.4782 2.00000
220 -5.4637 2.00000
221 -5.3886 2.00000
222 -5.3196 2.00000
223 -5.2652 2.00000
224 -5.2138 2.00000
225 -5.1121 2.00000
226 -4.9715 2.00000
227 -4.9509 2.00000
228 -4.8710 2.00000
229 -4.8122 2.00000
230 -4.7394 2.00000
231 -4.7295 2.00000
232 -4.7035 2.00000
233 -4.6928 2.00000
234 -4.5678 2.00000
235 -4.5189 2.00000
236 -4.4890 2.00000
237 -4.4609 2.00000
238 -4.4472 2.00000
239 -4.4218 2.00000
240 -4.3861 2.00000
241 -4.3601 2.00000
242 -4.3544 2.00000
243 -4.3191 2.00000
244 -4.2553 2.00000
245 -4.1858 2.00000
246 -4.1801 2.00000
247 -4.1633 2.00000
248 -4.1193 2.00000
249 -4.0915 2.00000
250 -4.0083 2.00000
251 -3.9713 2.00000
252 -3.9048 2.00000
253 -3.8179 2.00000
254 -3.7779 2.00000
255 -3.7169 2.00000
256 -3.6961 2.00000
257 -3.6776 2.00000
258 -3.6684 2.00000
259 -3.5945 2.00000
260 -3.4616 2.00000
261 -3.4119 2.00000
262 -3.3198 2.00000
263 -3.2609 2.00000
264 -3.2200 2.00000
265 -3.0662 2.00000
266 -3.0124 2.00000
267 -2.9762 2.00000
268 -2.8543 2.00000
269 -2.8361 2.00000
270 -2.7675 2.00000
271 -2.7440 2.00000
272 -2.6894 2.00003
273 -2.6707 2.00005
274 -2.6421 2.00012
275 -2.6254 2.00020
276 -2.5905 2.00051
277 -2.5478 2.00145
278 -2.5030 2.00394
279 -2.4275 2.01600
280 -2.4248 2.01671
281 -2.4031 2.02324
282 -2.3911 2.02749
283 -2.3459 2.04688
284 -2.3272 2.05546
285 -2.3071 2.06369
286 -2.2269 2.04958
287 -2.1095 1.63373
288 -2.0776 1.40957
289 -2.0227 0.95953
290 -2.0106 0.85777
291 -1.9524 0.41107
292 -1.8963 0.11282
293 -1.8108 -0.06355
294 -1.7432 -0.06190
295 -1.6563 -0.02473
296 -1.6036 -0.01067
297 -1.5326 -0.00260
298 -1.4632 -0.00049
299 -1.3537 -0.00002
300 -1.3287 -0.00001
301 -1.2918 -0.00000
302 -1.2516 -0.00000
303 -1.1868 -0.00000
304 -1.0947 -0.00000
305 -1.0236 -0.00000
306 -0.9877 -0.00000
307 -0.9373 -0.00000
308 -0.8933 -0.00000
309 -0.8457 -0.00000
310 -0.8182 -0.00000
311 -0.7601 -0.00000
312 -0.6880 -0.00000
313 -0.6468 -0.00000
314 -0.6042 -0.00000
315 -0.5804 -0.00000
316 -0.4117 -0.00000
317 -0.3975 -0.00000
318 -0.3564 -0.00000
319 -0.3122 -0.00000
320 -0.2502 -0.00000
321 -0.2029 -0.00000
322 -0.1984 -0.00000
323 -0.1572 -0.00000
324 -0.1034 -0.00000
325 -0.0023 -0.00000
326 0.0123 -0.00000
327 0.0640 -0.00000
328 0.1064 -0.00000
329 0.1296 -0.00000
330 0.1616 -0.00000
331 0.2236 -0.00000
332 0.3023 -0.00000
333 0.3355 -0.00000
334 0.4150 -0.00000
335 0.4290 -0.00000
336 0.4550 -0.00000
337 0.4903 -0.00000
338 0.5055 -0.00000
339 0.5344 -0.00000
340 0.5969 -0.00000
341 0.6578 -0.00000
342 0.6802 -0.00000
343 0.6920 -0.00000
344 0.7308 -0.00000
345 0.7704 -0.00000
346 0.8002 -0.00000
347 0.8142 -0.00000
348 0.8613 -0.00000
349 0.8920 -0.00000
350 0.9733 -0.00000
351 0.9840 -0.00000
352 1.0120 -0.00000
353 1.0428 -0.00000
354 1.0697 -0.00000
355 1.1055 -0.00000
356 1.1566 -0.00000
357 1.1902 -0.00000
358 1.2170 -0.00000
359 1.2224 -0.00000
360 1.3109 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8774 2.00000
3 -23.6750 2.00000
4 -23.6522 2.00000
5 -23.5942 2.00000
6 -23.5286 2.00000
7 -23.4367 2.00000
8 -23.3498 2.00000
9 -23.3268 2.00000
10 -23.2911 2.00000
11 -23.1972 2.00000
12 -23.0925 2.00000
13 -23.0082 2.00000
14 -22.9328 2.00000
15 -22.8923 2.00000
16 -22.7260 2.00000
17 -22.6935 2.00000
18 -22.4474 2.00000
19 -22.3345 2.00000
20 -22.2961 2.00000
21 -22.2720 2.00000
22 -22.1818 2.00000
23 -22.0858 2.00000
24 -22.0247 2.00000
25 -21.8535 2.00000
26 -21.8461 2.00000
27 -21.7811 2.00000
28 -21.7413 2.00000
29 -21.5701 2.00000
30 -21.5640 2.00000
31 -21.4837 2.00000
32 -21.2793 2.00000
33 -21.2729 2.00000
34 -21.2628 2.00000
35 -21.0574 2.00000
36 -20.9036 2.00000
37 -20.8142 2.00000
38 -16.9467 2.00000
39 -14.9155 2.00000
40 -14.4278 2.00000
41 -13.1887 2.00000
42 -13.0477 2.00000
43 -12.9433 2.00000
44 -12.8707 2.00000
45 -12.8239 2.00000
46 -12.6613 2.00000
47 -12.5846 2.00000
48 -12.4722 2.00000
49 -12.3825 2.00000
50 -12.2209 2.00000
51 -12.2068 2.00000
52 -12.1369 2.00000
53 -12.0418 2.00000
54 -12.0228 2.00000
55 -11.9601 2.00000
56 -11.8281 2.00000
57 -11.7715 2.00000
58 -11.7351 2.00000
59 -11.6784 2.00000
60 -11.6452 2.00000
61 -11.5619 2.00000
62 -11.5274 2.00000
63 -11.4727 2.00000
64 -11.4305 2.00000
65 -11.3404 2.00000
66 -11.2780 2.00000
67 -11.2733 2.00000
68 -11.2249 2.00000
69 -11.1586 2.00000
70 -11.1399 2.00000
71 -11.0808 2.00000
72 -10.9746 2.00000
73 -10.8347 2.00000
74 -10.6916 2.00000
75 -10.6431 2.00000
76 -10.5948 2.00000
77 -10.5449 2.00000
78 -10.4672 2.00000
79 -10.4305 2.00000
80 -10.3904 2.00000
81 -10.2729 2.00000
82 -10.2193 2.00000
83 -10.1854 2.00000
84 -10.1554 2.00000
85 -10.1195 2.00000
86 -10.0563 2.00000
87 -10.0240 2.00000
88 -9.9675 2.00000
89 -9.9270 2.00000
90 -9.8943 2.00000
91 -9.8614 2.00000
92 -9.8421 2.00000
93 -9.7798 2.00000
94 -9.7417 2.00000
95 -9.7079 2.00000
96 -9.6923 2.00000
97 -9.6355 2.00000
98 -9.5977 2.00000
99 -9.5474 2.00000
100 -9.5070 2.00000
101 -9.4946 2.00000
102 -9.4797 2.00000
103 -9.3931 2.00000
104 -9.3522 2.00000
105 -9.2668 2.00000
106 -9.2363 2.00000
107 -9.1987 2.00000
108 -9.1804 2.00000
109 -9.1554 2.00000
110 -9.1052 2.00000
111 -9.0758 2.00000
112 -9.0406 2.00000
113 -8.9975 2.00000
114 -8.9637 2.00000
115 -8.9487 2.00000
116 -8.8868 2.00000
117 -8.8204 2.00000
118 -8.7731 2.00000
119 -8.7173 2.00000
120 -8.6967 2.00000
121 -8.6501 2.00000
122 -8.6224 2.00000
123 -8.5954 2.00000
124 -8.5789 2.00000
125 -8.5104 2.00000
126 -8.4560 2.00000
127 -8.4138 2.00000
128 -8.3878 2.00000
129 -8.3723 2.00000
130 -8.3079 2.00000
131 -8.2880 2.00000
132 -8.2643 2.00000
133 -8.1874 2.00000
134 -8.1639 2.00000
135 -8.1430 2.00000
136 -8.0996 2.00000
137 -8.0616 2.00000
138 -8.0382 2.00000
139 -8.0031 2.00000
140 -7.9952 2.00000
141 -7.9745 2.00000
142 -7.9157 2.00000
143 -7.8735 2.00000
144 -7.8330 2.00000
145 -7.8206 2.00000
146 -7.7751 2.00000
147 -7.7529 2.00000
148 -7.7038 2.00000
149 -7.6672 2.00000
150 -7.5961 2.00000
151 -7.5650 2.00000
152 -7.5373 2.00000
153 -7.4714 2.00000
154 -7.4558 2.00000
155 -7.4285 2.00000
156 -7.3769 2.00000
157 -7.3652 2.00000
158 -7.3356 2.00000
159 -7.3048 2.00000
160 -7.2824 2.00000
161 -7.2653 2.00000
162 -7.2213 2.00000
163 -7.2093 2.00000
164 -7.1905 2.00000
165 -7.1561 2.00000
166 -7.1236 2.00000
167 -7.0910 2.00000
168 -7.0734 2.00000
169 -7.0332 2.00000
170 -7.0078 2.00000
171 -6.9595 2.00000
172 -6.9454 2.00000
173 -6.8879 2.00000
174 -6.8519 2.00000
175 -6.8473 2.00000
176 -6.8309 2.00000
177 -6.8224 2.00000
178 -6.8141 2.00000
179 -6.7784 2.00000
180 -6.7362 2.00000
181 -6.6910 2.00000
182 -6.6448 2.00000
183 -6.6259 2.00000
184 -6.5976 2.00000
185 -6.5688 2.00000
186 -6.5341 2.00000
187 -6.5203 2.00000
188 -6.4755 2.00000
189 -6.4524 2.00000
190 -6.4350 2.00000
191 -6.3650 2.00000
192 -6.3238 2.00000
193 -6.2965 2.00000
194 -6.2553 2.00000
195 -6.2395 2.00000
196 -6.2063 2.00000
197 -6.1711 2.00000
198 -6.1495 2.00000
199 -6.1197 2.00000
200 -6.0948 2.00000
201 -6.0641 2.00000
202 -6.0098 2.00000
203 -5.9732 2.00000
204 -5.9491 2.00000
205 -5.8806 2.00000
206 -5.8560 2.00000
207 -5.8259 2.00000
208 -5.7958 2.00000
209 -5.7561 2.00000
210 -5.7440 2.00000
211 -5.7174 2.00000
212 -5.6606 2.00000
213 -5.6471 2.00000
214 -5.6058 2.00000
215 -5.5811 2.00000
216 -5.5507 2.00000
217 -5.5187 2.00000
218 -5.4729 2.00000
219 -5.4492 2.00000
220 -5.3924 2.00000
221 -5.3271 2.00000
222 -5.2674 2.00000
223 -5.1738 2.00000
224 -5.1271 2.00000
225 -5.0678 2.00000
226 -5.0247 2.00000
227 -4.9938 2.00000
228 -4.9693 2.00000
229 -4.9185 2.00000
230 -4.8695 2.00000
231 -4.8434 2.00000
232 -4.7968 2.00000
233 -4.7426 2.00000
234 -4.6897 2.00000
235 -4.6507 2.00000
236 -4.6453 2.00000
237 -4.6020 2.00000
238 -4.5562 2.00000
239 -4.4918 2.00000
240 -4.4609 2.00000
241 -4.4176 2.00000
242 -4.3347 2.00000
243 -4.2550 2.00000
244 -4.2117 2.00000
245 -4.1330 2.00000
246 -4.1101 2.00000
247 -3.9864 2.00000
248 -3.9643 2.00000
249 -3.9328 2.00000
250 -3.8890 2.00000
251 -3.8500 2.00000
252 -3.8142 2.00000
253 -3.7728 2.00000
254 -3.7537 2.00000
255 -3.6934 2.00000
256 -3.6474 2.00000
257 -3.6087 2.00000
258 -3.5270 2.00000
259 -3.4842 2.00000
260 -3.4384 2.00000
261 -3.3631 2.00000
262 -3.3291 2.00000
263 -3.3030 2.00000
264 -3.2371 2.00000
265 -3.1780 2.00000
266 -3.0646 2.00000
267 -2.9335 2.00000
268 -2.9031 2.00000
269 -2.8828 2.00000
270 -2.8435 2.00000
271 -2.8052 2.00000
272 -2.7438 2.00001
273 -2.6914 2.00003
274 -2.6155 2.00026
275 -2.5938 2.00046
276 -2.5528 2.00129
277 -2.5004 2.00416
278 -2.4923 2.00490
279 -2.4627 2.00869
280 -2.4210 2.01772
281 -2.3840 2.03023
282 -2.3316 2.05347
283 -2.3064 2.06394
284 -2.2426 2.06259
285 -2.2256 2.04817
286 -2.2018 2.01236
287 -2.1711 1.93210
288 -2.1162 1.67500
289 -2.0946 1.53400
290 -1.9927 0.71044
291 -1.8952 0.10870
292 -1.8358 -0.04054
293 -1.8172 -0.05933
294 -1.7829 -0.07091
295 -1.7193 -0.05158
296 -1.6196 -0.01406
297 -1.5791 -0.00678
298 -1.5489 -0.00369
299 -1.4909 -0.00098
300 -1.4042 -0.00010
301 -1.3847 -0.00005
302 -1.2371 -0.00000
303 -1.2098 -0.00000
304 -1.1222 -0.00000
305 -1.0611 -0.00000
306 -1.0219 -0.00000
307 -0.9785 -0.00000
308 -0.8939 -0.00000
309 -0.8129 -0.00000
310 -0.7767 -0.00000
311 -0.7213 -0.00000
312 -0.6586 -0.00000
313 -0.5646 -0.00000
314 -0.5218 -0.00000
315 -0.5033 -0.00000
316 -0.4335 -0.00000
317 -0.3694 -0.00000
318 -0.3106 -0.00000
319 -0.2539 -0.00000
320 -0.2300 -0.00000
321 -0.1734 -0.00000
322 -0.1194 -0.00000
323 -0.0802 -0.00000
324 -0.0253 -0.00000
325 0.0158 -0.00000
326 0.0448 -0.00000
327 0.0741 -0.00000
328 0.1091 -0.00000
329 0.1455 -0.00000
330 0.1816 -0.00000
331 0.2198 -0.00000
332 0.2797 -0.00000
333 0.2929 -0.00000
334 0.3380 -0.00000
335 0.4049 -0.00000
336 0.4353 -0.00000
337 0.4623 -0.00000
338 0.5071 -0.00000
339 0.5450 -0.00000
340 0.5763 -0.00000
341 0.6345 -0.00000
342 0.6625 -0.00000
343 0.7130 -0.00000
344 0.7486 -0.00000
345 0.7757 -0.00000
346 0.8026 -0.00000
347 0.8435 -0.00000
348 0.9440 -0.00000
349 0.9809 -0.00000
350 0.9994 -0.00000
351 1.0267 -0.00000
352 1.0646 -0.00000
353 1.0803 -0.00000
354 1.0929 -0.00000
355 1.1331 -0.00000
356 1.1578 -0.00000
357 1.1835 -0.00000
358 1.2136 -0.00000
359 1.2614 -0.00000
360 1.2793 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3773 2.00000
2 -23.8777 2.00000
3 -23.6693 2.00000
4 -23.6586 2.00000
5 -23.5999 2.00000
6 -23.5149 2.00000
7 -23.4329 2.00000
8 -23.3535 2.00000
9 -23.3304 2.00000
10 -23.2824 2.00000
11 -23.2249 2.00000
12 -23.0826 2.00000
13 -23.0052 2.00000
14 -22.9242 2.00000
15 -22.8983 2.00000
16 -22.7257 2.00000
17 -22.6947 2.00000
18 -22.4379 2.00000
19 -22.3323 2.00000
20 -22.3029 2.00000
21 -22.2852 2.00000
22 -22.1746 2.00000
23 -22.0851 2.00000
24 -22.0238 2.00000
25 -21.8528 2.00000
26 -21.8468 2.00000
27 -21.7776 2.00000
28 -21.7415 2.00000
29 -21.5731 2.00000
30 -21.5643 2.00000
31 -21.4837 2.00000
32 -21.2819 2.00000
33 -21.2702 2.00000
34 -21.2628 2.00000
35 -21.0575 2.00000
36 -20.9036 2.00000
37 -20.8142 2.00000
38 -16.9467 2.00000
39 -14.9155 2.00000
40 -14.4278 2.00000
41 -13.2483 2.00000
42 -13.1166 2.00000
43 -12.9528 2.00000
44 -12.7357 2.00000
45 -12.6198 2.00000
46 -12.5606 2.00000
47 -12.5303 2.00000
48 -12.4679 2.00000
49 -12.4100 2.00000
50 -12.3632 2.00000
51 -12.3169 2.00000
52 -12.2792 2.00000
53 -12.1246 2.00000
54 -12.0997 2.00000
55 -11.9140 2.00000
56 -11.8119 2.00000
57 -11.7851 2.00000
58 -11.7334 2.00000
59 -11.6924 2.00000
60 -11.6315 2.00000
61 -11.6059 2.00000
62 -11.4853 2.00000
63 -11.4615 2.00000
64 -11.4155 2.00000
65 -11.3174 2.00000
66 -11.3034 2.00000
67 -11.1977 2.00000
68 -11.1844 2.00000
69 -11.1254 2.00000
70 -11.0789 2.00000
71 -11.0316 2.00000
72 -10.9432 2.00000
73 -10.9254 2.00000
74 -10.7333 2.00000
75 -10.6851 2.00000
76 -10.5678 2.00000
77 -10.5413 2.00000
78 -10.4710 2.00000
79 -10.4416 2.00000
80 -10.3890 2.00000
81 -10.3297 2.00000
82 -10.2740 2.00000
83 -10.2172 2.00000
84 -10.1791 2.00000
85 -10.0914 2.00000
86 -10.0501 2.00000
87 -10.0026 2.00000
88 -9.9514 2.00000
89 -9.9333 2.00000
90 -9.8557 2.00000
91 -9.8327 2.00000
92 -9.8027 2.00000
93 -9.7475 2.00000
94 -9.7198 2.00000
95 -9.6831 2.00000
96 -9.6663 2.00000
97 -9.6020 2.00000
98 -9.5794 2.00000
99 -9.5035 2.00000
100 -9.4875 2.00000
101 -9.4522 2.00000
102 -9.4171 2.00000
103 -9.3942 2.00000
104 -9.3404 2.00000
105 -9.3180 2.00000
106 -9.2688 2.00000
107 -9.2124 2.00000
108 -9.1672 2.00000
109 -9.1217 2.00000
110 -9.0973 2.00000
111 -9.0744 2.00000
112 -8.9953 2.00000
113 -8.9730 2.00000
114 -8.9474 2.00000
115 -8.9096 2.00000
116 -8.8830 2.00000
117 -8.8444 2.00000
118 -8.7919 2.00000
119 -8.7404 2.00000
120 -8.7161 2.00000
121 -8.6354 2.00000
122 -8.6120 2.00000
123 -8.5936 2.00000
124 -8.5461 2.00000
125 -8.5275 2.00000
126 -8.4992 2.00000
127 -8.4699 2.00000
128 -8.4179 2.00000
129 -8.4002 2.00000
130 -8.3817 2.00000
131 -8.3308 2.00000
132 -8.2963 2.00000
133 -8.2443 2.00000
134 -8.2201 2.00000
135 -8.1887 2.00000
136 -8.1534 2.00000
137 -8.1109 2.00000
138 -8.0849 2.00000
139 -8.0441 2.00000
140 -8.0210 2.00000
141 -7.9850 2.00000
142 -7.9512 2.00000
143 -7.8961 2.00000
144 -7.8832 2.00000
145 -7.8586 2.00000
146 -7.8134 2.00000
147 -7.7803 2.00000
148 -7.7368 2.00000
149 -7.6779 2.00000
150 -7.6392 2.00000
151 -7.5866 2.00000
152 -7.5393 2.00000
153 -7.5009 2.00000
154 -7.4567 2.00000
155 -7.4014 2.00000
156 -7.3648 2.00000
157 -7.3519 2.00000
158 -7.3173 2.00000
159 -7.2941 2.00000
160 -7.2640 2.00000
161 -7.2415 2.00000
162 -7.1994 2.00000
163 -7.1714 2.00000
164 -7.1493 2.00000
165 -7.1188 2.00000
166 -7.0831 2.00000
167 -7.0547 2.00000
168 -7.0370 2.00000
169 -7.0005 2.00000
170 -6.9843 2.00000
171 -6.9552 2.00000
172 -6.9263 2.00000
173 -6.8741 2.00000
174 -6.8491 2.00000
175 -6.8468 2.00000
176 -6.8309 2.00000
177 -6.8225 2.00000
178 -6.8195 2.00000
179 -6.7479 2.00000
180 -6.7128 2.00000
181 -6.6693 2.00000
182 -6.6441 2.00000
183 -6.6005 2.00000
184 -6.5561 2.00000
185 -6.5446 2.00000
186 -6.5119 2.00000
187 -6.4888 2.00000
188 -6.4340 2.00000
189 -6.3941 2.00000
190 -6.3733 2.00000
191 -6.3226 2.00000
192 -6.2981 2.00000
193 -6.2741 2.00000
194 -6.2449 2.00000
195 -6.2136 2.00000
196 -6.1913 2.00000
197 -6.1421 2.00000
198 -6.1237 2.00000
199 -6.0929 2.00000
200 -6.0725 2.00000
201 -6.0529 2.00000
202 -6.0277 2.00000
203 -5.9958 2.00000
204 -5.9467 2.00000
205 -5.9420 2.00000
206 -5.8717 2.00000
207 -5.8623 2.00000
208 -5.8253 2.00000
209 -5.7991 2.00000
210 -5.7678 2.00000
211 -5.7221 2.00000
212 -5.7047 2.00000
213 -5.6635 2.00000
214 -5.6461 2.00000
215 -5.5936 2.00000
216 -5.5822 2.00000
217 -5.5575 2.00000
218 -5.5333 2.00000
219 -5.5137 2.00000
220 -5.4582 2.00000
221 -5.4292 2.00000
222 -5.3501 2.00000
223 -5.1799 2.00000
224 -5.0754 2.00000
225 -5.0018 2.00000
226 -4.9447 2.00000
227 -4.8580 2.00000
228 -4.8417 2.00000
229 -4.7605 2.00000
230 -4.7415 2.00000
231 -4.7120 2.00000
232 -4.6729 2.00000
233 -4.6581 2.00000
234 -4.6299 2.00000
235 -4.5601 2.00000
236 -4.5242 2.00000
237 -4.4996 2.00000
238 -4.4795 2.00000
239 -4.4525 2.00000
240 -4.4259 2.00000
241 -4.3983 2.00000
242 -4.3493 2.00000
243 -4.3203 2.00000
244 -4.2685 2.00000
245 -4.2448 2.00000
246 -4.2165 2.00000
247 -4.1764 2.00000
248 -4.1527 2.00000
249 -4.1221 2.00000
250 -4.0607 2.00000
251 -4.0088 2.00000
252 -3.9724 2.00000
253 -3.9123 2.00000
254 -3.7828 2.00000
255 -3.7281 2.00000
256 -3.7010 2.00000
257 -3.6009 2.00000
258 -3.5187 2.00000
259 -3.4754 2.00000
260 -3.4439 2.00000
261 -3.4017 2.00000
262 -3.3203 2.00000
263 -3.2720 2.00000
264 -3.2519 2.00000
265 -3.1760 2.00000
266 -2.9734 2.00000
267 -2.9099 2.00000
268 -2.8637 2.00000
269 -2.8101 2.00000
270 -2.7647 2.00000
271 -2.7359 2.00001
272 -2.6872 2.00003
273 -2.6657 2.00006
274 -2.6228 2.00021
275 -2.5906 2.00051
276 -2.5620 2.00104
277 -2.5192 2.00278
278 -2.4945 2.00469
279 -2.4751 2.00688
280 -2.4591 2.00929
281 -2.4197 2.01811
282 -2.4004 2.02417
283 -2.3639 2.03867
284 -2.3346 2.05208
285 -2.3134 2.06130
286 -2.2846 2.06986
287 -2.2591 2.06941
288 -2.1896 1.98535
289 -2.1372 1.79106
290 -1.8601 0.00208
291 -1.8204 -0.05682
292 -1.7816 -0.07091
293 -1.7153 -0.04972
294 -1.6821 -0.03477
295 -1.6534 -0.02376
296 -1.5774 -0.00656
297 -1.5441 -0.00333
298 -1.4620 -0.00047
299 -1.3855 -0.00006
300 -1.3459 -0.00002
301 -1.2946 -0.00000
302 -1.2142 -0.00000
303 -1.1301 -0.00000
304 -1.0769 -0.00000
305 -1.0379 -0.00000
306 -0.9590 -0.00000
307 -0.9272 -0.00000
308 -0.8911 -0.00000
309 -0.8562 -0.00000
310 -0.8181 -0.00000
311 -0.7758 -0.00000
312 -0.7243 -0.00000
313 -0.6736 -0.00000
314 -0.6005 -0.00000
315 -0.5880 -0.00000
316 -0.4988 -0.00000
317 -0.4287 -0.00000
318 -0.3757 -0.00000
319 -0.3349 -0.00000
320 -0.2614 -0.00000
321 -0.2177 -0.00000
322 -0.1883 -0.00000
323 -0.1417 -0.00000
324 -0.0636 -0.00000
325 -0.0094 -0.00000
326 0.0146 -0.00000
327 0.0849 -0.00000
328 0.1265 -0.00000
329 0.1824 -0.00000
330 0.2171 -0.00000
331 0.2433 -0.00000
332 0.2715 -0.00000
333 0.3339 -0.00000
334 0.3493 -0.00000
335 0.3658 -0.00000
336 0.4218 -0.00000
337 0.4414 -0.00000
338 0.4988 -0.00000
339 0.5070 -0.00000
340 0.5540 -0.00000
341 0.6110 -0.00000
342 0.6348 -0.00000
343 0.6750 -0.00000
344 0.7211 -0.00000
345 0.7462 -0.00000
346 0.8034 -0.00000
347 0.8593 -0.00000
348 0.8883 -0.00000
349 0.9778 -0.00000
350 0.9975 -0.00000
351 1.0204 -0.00000
352 1.0288 -0.00000
353 1.0754 -0.00000
354 1.1190 -0.00000
355 1.1523 -0.00000
356 1.1790 -0.00000
357 1.2098 -0.00000
358 1.2217 -0.00000
359 1.2557 -0.00000
360 1.2731 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8774 2.00000
3 -23.6750 2.00000
4 -23.6522 2.00000
5 -23.5946 2.00000
6 -23.5311 2.00000
7 -23.4262 2.00000
8 -23.3549 2.00000
9 -23.3329 2.00000
10 -23.2897 2.00000
11 -23.1941 2.00000
12 -23.0953 2.00000
13 -23.0078 2.00000
14 -22.9253 2.00000
15 -22.8977 2.00000
16 -22.7261 2.00000
17 -22.6938 2.00000
18 -22.4474 2.00000
19 -22.3341 2.00000
20 -22.2968 2.00000
21 -22.2723 2.00000
22 -22.1810 2.00000
23 -22.0856 2.00000
24 -22.0251 2.00000
25 -21.8535 2.00000
26 -21.8460 2.00000
27 -21.7810 2.00000
28 -21.7413 2.00000
29 -21.5706 2.00000
30 -21.5636 2.00000
31 -21.4837 2.00000
32 -21.2793 2.00000
33 -21.2729 2.00000
34 -21.2628 2.00000
35 -21.0574 2.00000
36 -20.9036 2.00000
37 -20.8142 2.00000
38 -16.9467 2.00000
39 -14.9155 2.00000
40 -14.4278 2.00000
41 -13.1802 2.00000
42 -13.0594 2.00000
43 -12.9693 2.00000
44 -12.8707 2.00000
45 -12.7401 2.00000
46 -12.6986 2.00000
47 -12.6118 2.00000
48 -12.5009 2.00000
49 -12.3249 2.00000
50 -12.2423 2.00000
51 -12.1904 2.00000
52 -12.1494 2.00000
53 -12.0669 2.00000
54 -11.9802 2.00000
55 -11.9472 2.00000
56 -11.8550 2.00000
57 -11.7795 2.00000
58 -11.7009 2.00000
59 -11.6742 2.00000
60 -11.6393 2.00000
61 -11.5610 2.00000
62 -11.5502 2.00000
63 -11.5002 2.00000
64 -11.4633 2.00000
65 -11.3856 2.00000
66 -11.3580 2.00000
67 -11.2361 2.00000
68 -11.1836 2.00000
69 -11.1496 2.00000
70 -11.1146 2.00000
71 -10.9749 2.00000
72 -10.8968 2.00000
73 -10.8414 2.00000
74 -10.7861 2.00000
75 -10.6676 2.00000
76 -10.5842 2.00000
77 -10.5541 2.00000
78 -10.4724 2.00000
79 -10.4057 2.00000
80 -10.3697 2.00000
81 -10.2878 2.00000
82 -10.2490 2.00000
83 -10.1892 2.00000
84 -10.1558 2.00000
85 -10.1241 2.00000
86 -10.0766 2.00000
87 -10.0355 2.00000
88 -9.9675 2.00000
89 -9.9289 2.00000
90 -9.9098 2.00000
91 -9.8663 2.00000
92 -9.8409 2.00000
93 -9.7914 2.00000
94 -9.7322 2.00000
95 -9.6973 2.00000
96 -9.6625 2.00000
97 -9.6470 2.00000
98 -9.5852 2.00000
99 -9.5480 2.00000
100 -9.5254 2.00000
101 -9.4716 2.00000
102 -9.4464 2.00000
103 -9.3983 2.00000
104 -9.3692 2.00000
105 -9.2740 2.00000
106 -9.2357 2.00000
107 -9.1933 2.00000
108 -9.1769 2.00000
109 -9.1530 2.00000
110 -9.1085 2.00000
111 -9.0543 2.00000
112 -9.0327 2.00000
113 -9.0054 2.00000
114 -8.9642 2.00000
115 -8.9349 2.00000
116 -8.9149 2.00000
117 -8.8186 2.00000
118 -8.7808 2.00000
119 -8.7275 2.00000
120 -8.6844 2.00000
121 -8.6402 2.00000
122 -8.6211 2.00000
123 -8.5714 2.00000
124 -8.5494 2.00000
125 -8.4950 2.00000
126 -8.4775 2.00000
127 -8.4251 2.00000
128 -8.4028 2.00000
129 -8.3815 2.00000
130 -8.3218 2.00000
131 -8.2743 2.00000
132 -8.2510 2.00000
133 -8.2182 2.00000
134 -8.1807 2.00000
135 -8.1479 2.00000
136 -8.1054 2.00000
137 -8.0771 2.00000
138 -8.0480 2.00000
139 -8.0048 2.00000
140 -7.9915 2.00000
141 -7.9635 2.00000
142 -7.9218 2.00000
143 -7.8772 2.00000
144 -7.8318 2.00000
145 -7.8107 2.00000
146 -7.7547 2.00000
147 -7.7438 2.00000
148 -7.6696 2.00000
149 -7.6329 2.00000
150 -7.6013 2.00000
151 -7.5684 2.00000
152 -7.5572 2.00000
153 -7.4852 2.00000
154 -7.4598 2.00000
155 -7.4122 2.00000
156 -7.3791 2.00000
157 -7.3671 2.00000
158 -7.3392 2.00000
159 -7.3145 2.00000
160 -7.3018 2.00000
161 -7.2630 2.00000
162 -7.2356 2.00000
163 -7.2142 2.00000
164 -7.1825 2.00000
165 -7.1422 2.00000
166 -7.1062 2.00000
167 -7.0931 2.00000
168 -7.0507 2.00000
169 -7.0202 2.00000
170 -6.9929 2.00000
171 -6.9761 2.00000
172 -6.9266 2.00000
173 -6.8895 2.00000
174 -6.8646 2.00000
175 -6.8474 2.00000
176 -6.8430 2.00000
177 -6.8309 2.00000
178 -6.8224 2.00000
179 -6.7813 2.00000
180 -6.7538 2.00000
181 -6.7122 2.00000
182 -6.6736 2.00000
183 -6.6303 2.00000
184 -6.5947 2.00000
185 -6.5717 2.00000
186 -6.5447 2.00000
187 -6.5066 2.00000
188 -6.4815 2.00000
189 -6.4643 2.00000
190 -6.3998 2.00000
191 -6.3801 2.00000
192 -6.3126 2.00000
193 -6.2812 2.00000
194 -6.2648 2.00000
195 -6.2356 2.00000
196 -6.2043 2.00000
197 -6.1854 2.00000
198 -6.1399 2.00000
199 -6.1188 2.00000
200 -6.0931 2.00000
201 -6.0653 2.00000
202 -6.0096 2.00000
203 -5.9850 2.00000
204 -5.9491 2.00000
205 -5.8792 2.00000
206 -5.8599 2.00000
207 -5.8312 2.00000
208 -5.8103 2.00000
209 -5.7850 2.00000
210 -5.7309 2.00000
211 -5.7109 2.00000
212 -5.6875 2.00000
213 -5.6495 2.00000
214 -5.6203 2.00000
215 -5.5841 2.00000
216 -5.5484 2.00000
217 -5.4998 2.00000
218 -5.4835 2.00000
219 -5.4670 2.00000
220 -5.4012 2.00000
221 -5.3163 2.00000
222 -5.2117 2.00000
223 -5.1430 2.00000
224 -5.1055 2.00000
225 -5.0849 2.00000
226 -4.9972 2.00000
227 -4.9531 2.00000
228 -4.9302 2.00000
229 -4.8894 2.00000
230 -4.8341 2.00000
231 -4.7751 2.00000
232 -4.7648 2.00000
233 -4.7414 2.00000
234 -4.7051 2.00000
235 -4.6711 2.00000
236 -4.6205 2.00000
237 -4.5804 2.00000
238 -4.5223 2.00000
239 -4.4940 2.00000
240 -4.4104 2.00000
241 -4.3713 2.00000
242 -4.3547 2.00000
243 -4.3302 2.00000
244 -4.2267 2.00000
245 -4.1861 2.00000
246 -4.1543 2.00000
247 -4.1170 2.00000
248 -4.0754 2.00000
249 -4.0321 2.00000
250 -3.9663 2.00000
251 -3.9081 2.00000
252 -3.8424 2.00000
253 -3.8006 2.00000
254 -3.7209 2.00000
255 -3.6708 2.00000
256 -3.6140 2.00000
257 -3.5659 2.00000
258 -3.5120 2.00000
259 -3.4276 2.00000
260 -3.3663 2.00000
261 -3.3340 2.00000
262 -3.3073 2.00000
263 -3.2864 2.00000
264 -3.2157 2.00000
265 -3.1852 2.00000
266 -3.0649 2.00000
267 -2.9619 2.00000
268 -2.9446 2.00000
269 -2.8887 2.00000
270 -2.8471 2.00000
271 -2.7661 2.00000
272 -2.6782 2.00004
273 -2.6698 2.00005
274 -2.6373 2.00014
275 -2.5995 2.00040
276 -2.5278 2.00230
277 -2.5235 2.00253
278 -2.5022 2.00400
279 -2.4550 2.01000
280 -2.4407 2.01285
281 -2.3978 2.02507
282 -2.3401 2.04958
283 -2.3227 2.05741
284 -2.3043 2.06467
285 -2.2387 2.06002
286 -2.1883 1.98205
287 -2.1586 1.88667
288 -2.1367 1.78841
289 -2.0656 1.31589
290 -2.0186 0.92510
291 -1.9664 0.50861
292 -1.8452 -0.02669
293 -1.8111 -0.06334
294 -1.7370 -0.05943
295 -1.6562 -0.02470
296 -1.5949 -0.00911
297 -1.5583 -0.00448
298 -1.4621 -0.00047
299 -1.4341 -0.00022
300 -1.3769 -0.00004
301 -1.2963 -0.00000
302 -1.2614 -0.00000
303 -1.2249 -0.00000
304 -1.1242 -0.00000
305 -1.0710 -0.00000
306 -1.0172 -0.00000
307 -0.9740 -0.00000
308 -0.9023 -0.00000
309 -0.8398 -0.00000
310 -0.7830 -0.00000
311 -0.7338 -0.00000
312 -0.6774 -0.00000
313 -0.6061 -0.00000
314 -0.5162 -0.00000
315 -0.4830 -0.00000
316 -0.4506 -0.00000
317 -0.4050 -0.00000
318 -0.3285 -0.00000
319 -0.2862 -0.00000
320 -0.2331 -0.00000
321 -0.1721 -0.00000
322 -0.1204 -0.00000
323 -0.0743 -0.00000
324 -0.0459 -0.00000
325 -0.0193 -0.00000
326 0.0635 -0.00000
327 0.0843 -0.00000
328 0.1472 -0.00000
329 0.1811 -0.00000
330 0.2037 -0.00000
331 0.2428 -0.00000
332 0.3080 -0.00000
333 0.3403 -0.00000
334 0.3790 -0.00000
335 0.4153 -0.00000
336 0.4531 -0.00000
337 0.4880 -0.00000
338 0.5078 -0.00000
339 0.5440 -0.00000
340 0.5781 -0.00000
341 0.6042 -0.00000
342 0.6288 -0.00000
343 0.6789 -0.00000
344 0.6942 -0.00000
345 0.7294 -0.00000
346 0.7734 -0.00000
347 0.8195 -0.00000
348 0.8671 -0.00000
349 0.8843 -0.00000
350 0.9475 -0.00000
351 0.9799 -0.00000
352 0.9914 -0.00000
353 1.0295 -0.00000
354 1.0686 -0.00000
355 1.1204 -0.00000
356 1.1532 -0.00000
357 1.1766 -0.00000
358 1.2153 -0.00000
359 1.2277 -0.00000
360 1.2867 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8774 2.00000
3 -23.6739 2.00000
4 -23.6539 2.00000
5 -23.5944 2.00000
6 -23.5294 2.00000
7 -23.4307 2.00000
8 -23.3517 2.00000
9 -23.3314 2.00000
10 -23.2898 2.00000
11 -23.1959 2.00000
12 -23.0959 2.00000
13 -23.0079 2.00000
14 -22.9192 2.00000
15 -22.9030 2.00000
16 -22.7263 2.00000
17 -22.6937 2.00000
18 -22.4470 2.00000
19 -22.3350 2.00000
20 -22.2971 2.00000
21 -22.2715 2.00000
22 -22.1810 2.00000
23 -22.0857 2.00000
24 -22.0252 2.00000
25 -21.8535 2.00000
26 -21.8460 2.00000
27 -21.7811 2.00000
28 -21.7413 2.00000
29 -21.5706 2.00000
30 -21.5636 2.00000
31 -21.4837 2.00000
32 -21.2793 2.00000
33 -21.2729 2.00000
34 -21.2628 2.00000
35 -21.0574 2.00000
36 -20.9036 2.00000
37 -20.8142 2.00000
38 -16.9467 2.00000
39 -14.9155 2.00000
40 -14.4278 2.00000
41 -13.1888 2.00000
42 -13.0262 2.00000
43 -12.9682 2.00000
44 -12.8897 2.00000
45 -12.8117 2.00000
46 -12.6742 2.00000
47 -12.5306 2.00000
48 -12.4861 2.00000
49 -12.3851 2.00000
50 -12.2366 2.00000
51 -12.2117 2.00000
52 -12.1634 2.00000
53 -12.0392 2.00000
54 -11.9720 2.00000
55 -11.9102 2.00000
56 -11.8617 2.00000
57 -11.8120 2.00000
58 -11.7324 2.00000
59 -11.6745 2.00000
60 -11.6492 2.00000
61 -11.5598 2.00000
62 -11.5366 2.00000
63 -11.4701 2.00000
64 -11.4272 2.00000
65 -11.3724 2.00000
66 -11.3484 2.00000
67 -11.2608 2.00000
68 -11.2073 2.00000
69 -11.1841 2.00000
70 -11.1308 2.00000
71 -11.0222 2.00000
72 -10.9273 2.00000
73 -10.7311 2.00000
74 -10.6758 2.00000
75 -10.6537 2.00000
76 -10.5733 2.00000
77 -10.5534 2.00000
78 -10.5046 2.00000
79 -10.4541 2.00000
80 -10.3682 2.00000
81 -10.3532 2.00000
82 -10.2735 2.00000
83 -10.1963 2.00000
84 -10.1896 2.00000
85 -10.1266 2.00000
86 -10.0805 2.00000
87 -10.0223 2.00000
88 -9.9745 2.00000
89 -9.9321 2.00000
90 -9.8893 2.00000
91 -9.8624 2.00000
92 -9.8070 2.00000
93 -9.7656 2.00000
94 -9.7351 2.00000
95 -9.6929 2.00000
96 -9.6559 2.00000
97 -9.6458 2.00000
98 -9.5713 2.00000
99 -9.5467 2.00000
100 -9.5113 2.00000
101 -9.4847 2.00000
102 -9.4520 2.00000
103 -9.4043 2.00000
104 -9.3427 2.00000
105 -9.2663 2.00000
106 -9.2402 2.00000
107 -9.2148 2.00000
108 -9.1811 2.00000
109 -9.1606 2.00000
110 -9.1171 2.00000
111 -9.0795 2.00000
112 -9.0382 2.00000
113 -8.9815 2.00000
114 -8.9652 2.00000
115 -8.9183 2.00000
116 -8.8863 2.00000
117 -8.8204 2.00000
118 -8.7706 2.00000
119 -8.7477 2.00000
120 -8.7316 2.00000
121 -8.6463 2.00000
122 -8.6352 2.00000
123 -8.5716 2.00000
124 -8.5588 2.00000
125 -8.5033 2.00000
126 -8.4743 2.00000
127 -8.4200 2.00000
128 -8.3861 2.00000
129 -8.3487 2.00000
130 -8.3048 2.00000
131 -8.2693 2.00000
132 -8.2486 2.00000
133 -8.2198 2.00000
134 -8.1793 2.00000
135 -8.1702 2.00000
136 -8.1120 2.00000
137 -8.0743 2.00000
138 -8.0519 2.00000
139 -8.0136 2.00000
140 -7.9899 2.00000
141 -7.9408 2.00000
142 -7.9153 2.00000
143 -7.8747 2.00000
144 -7.8350 2.00000
145 -7.8210 2.00000
146 -7.7854 2.00000
147 -7.7281 2.00000
148 -7.6886 2.00000
149 -7.6488 2.00000
150 -7.5973 2.00000
151 -7.5522 2.00000
152 -7.5320 2.00000
153 -7.4959 2.00000
154 -7.4336 2.00000
155 -7.4065 2.00000
156 -7.3758 2.00000
157 -7.3617 2.00000
158 -7.3481 2.00000
159 -7.3179 2.00000
160 -7.2972 2.00000
161 -7.2686 2.00000
162 -7.2470 2.00000
163 -7.2021 2.00000
164 -7.1835 2.00000
165 -7.1441 2.00000
166 -7.1123 2.00000
167 -7.1008 2.00000
168 -7.0556 2.00000
169 -7.0376 2.00000
170 -7.0025 2.00000
171 -6.9651 2.00000
172 -6.9192 2.00000
173 -6.8898 2.00000
174 -6.8624 2.00000
175 -6.8474 2.00000
176 -6.8309 2.00000
177 -6.8224 2.00000
178 -6.8157 2.00000
179 -6.7858 2.00000
180 -6.7626 2.00000
181 -6.7036 2.00000
182 -6.6651 2.00000
183 -6.6270 2.00000
184 -6.6063 2.00000
185 -6.5737 2.00000
186 -6.5498 2.00000
187 -6.5225 2.00000
188 -6.4883 2.00000
189 -6.4500 2.00000
190 -6.4252 2.00000
191 -6.3747 2.00000
192 -6.3290 2.00000
193 -6.2913 2.00000
194 -6.2593 2.00000
195 -6.2404 2.00000
196 -6.1975 2.00000
197 -6.1533 2.00000
198 -6.1365 2.00000
199 -6.1116 2.00000
200 -6.0831 2.00000
201 -6.0526 2.00000
202 -6.0121 2.00000
203 -5.9719 2.00000
204 -5.9420 2.00000
205 -5.9014 2.00000
206 -5.8737 2.00000
207 -5.8356 2.00000
208 -5.8049 2.00000
209 -5.7876 2.00000
210 -5.7467 2.00000
211 -5.7035 2.00000
212 -5.6825 2.00000
213 -5.6608 2.00000
214 -5.6367 2.00000
215 -5.5861 2.00000
216 -5.5606 2.00000
217 -5.5155 2.00000
218 -5.4920 2.00000
219 -5.4509 2.00000
220 -5.3798 2.00000
221 -5.2749 2.00000
222 -5.2235 2.00000
223 -5.1566 2.00000
224 -5.0796 2.00000
225 -5.0636 2.00000
226 -4.9841 2.00000
227 -4.9672 2.00000
228 -4.9114 2.00000
229 -4.8758 2.00000
230 -4.8296 2.00000
231 -4.7918 2.00000
232 -4.7623 2.00000
233 -4.7239 2.00000
234 -4.7061 2.00000
235 -4.6580 2.00000
236 -4.6367 2.00000
237 -4.5769 2.00000
238 -4.5378 2.00000
239 -4.4905 2.00000
240 -4.4777 2.00000
241 -4.4350 2.00000
242 -4.3769 2.00000
243 -4.3362 2.00000
244 -4.2890 2.00000
245 -4.1687 2.00000
246 -4.1496 2.00000
247 -4.1046 2.00000
248 -4.0568 2.00000
249 -3.9846 2.00000
250 -3.9327 2.00000
251 -3.8920 2.00000
252 -3.8304 2.00000
253 -3.7766 2.00000
254 -3.7274 2.00000
255 -3.6649 2.00000
256 -3.5910 2.00000
257 -3.5428 2.00000
258 -3.5082 2.00000
259 -3.4438 2.00000
260 -3.4031 2.00000
261 -3.3771 2.00000
262 -3.3313 2.00000
263 -3.2733 2.00000
264 -3.2164 2.00000
265 -3.0939 2.00000
266 -3.0674 2.00000
267 -3.0058 2.00000
268 -2.9706 2.00000
269 -2.8678 2.00000
270 -2.8009 2.00000
271 -2.7651 2.00000
272 -2.7323 2.00001
273 -2.6978 2.00002
274 -2.6248 2.00020
275 -2.5788 2.00068
276 -2.5635 2.00100
277 -2.5433 2.00162
278 -2.5085 2.00350
279 -2.4867 2.00548
280 -2.4210 2.01772
281 -2.3752 2.03379
282 -2.3229 2.05732
283 -2.2989 2.06644
284 -2.2579 2.06913
285 -2.2435 2.06314
286 -2.2000 2.00876
287 -2.1814 1.96353
288 -2.1576 1.88297
289 -2.1090 1.63002
290 -1.9064 0.15511
291 -1.8894 0.08710
292 -1.8546 -0.00953
293 -1.8005 -0.06813
294 -1.7748 -0.07047
295 -1.6946 -0.04025
296 -1.6749 -0.03177
297 -1.5888 -0.00814
298 -1.4756 -0.00067
299 -1.4562 -0.00041
300 -1.4030 -0.00009
301 -1.2763 -0.00000
302 -1.2558 -0.00000
303 -1.1970 -0.00000
304 -1.0997 -0.00000
305 -1.0570 -0.00000
306 -1.0215 -0.00000
307 -0.9752 -0.00000
308 -0.8940 -0.00000
309 -0.8235 -0.00000
310 -0.7723 -0.00000
311 -0.7030 -0.00000
312 -0.6697 -0.00000
313 -0.6233 -0.00000
314 -0.5432 -0.00000
315 -0.4896 -0.00000
316 -0.4094 -0.00000
317 -0.3907 -0.00000
318 -0.3543 -0.00000
319 -0.2965 -0.00000
320 -0.2108 -0.00000
321 -0.1775 -0.00000
322 -0.1191 -0.00000
323 -0.0879 -0.00000
324 -0.0254 -0.00000
325 0.0214 -0.00000
326 0.0625 -0.00000
327 0.1046 -0.00000
328 0.1362 -0.00000
329 0.1749 -0.00000
330 0.2054 -0.00000
331 0.2382 -0.00000
332 0.2596 -0.00000
333 0.2937 -0.00000
334 0.3623 -0.00000
335 0.4073 -0.00000
336 0.4119 -0.00000
337 0.4654 -0.00000
338 0.5192 -0.00000
339 0.5496 -0.00000
340 0.5722 -0.00000
341 0.6112 -0.00000
342 0.6554 -0.00000
343 0.6997 -0.00000
344 0.7463 -0.00000
345 0.7716 -0.00000
346 0.7747 -0.00000
347 0.8281 -0.00000
348 0.8508 -0.00000
349 0.8966 -0.00000
350 0.9185 -0.00000
351 0.9423 -0.00000
352 1.0101 -0.00000
353 1.0266 -0.00000
354 1.0890 -0.00000
355 1.1105 -0.00000
356 1.1481 -0.00000
357 1.1596 -0.00000
358 1.1984 -0.00000
359 1.2367 -0.00000
360 1.2598 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.490 27.199 0.003 0.019 -0.000 0.005 0.035 -0.000
27.199 37.961 0.004 0.026 -0.000 0.006 0.049 -0.000
0.003 0.004 4.329 0.001 -0.002 8.076 0.001 -0.003
0.019 0.026 0.001 4.328 -0.000 0.001 8.073 -0.000
-0.000 -0.000 -0.002 -0.000 4.325 -0.003 -0.000 8.068
0.005 0.006 8.076 0.001 -0.003 15.076 0.003 -0.005
0.035 0.049 0.001 8.073 -0.000 0.003 15.070 -0.001
-0.000 -0.000 -0.003 -0.000 8.068 -0.005 -0.001 15.061
total augmentation occupancy for first ion, spin component: 1
6.836 -3.145 -0.674 1.861 -0.020 0.255 -0.720 0.006
-3.145 1.759 0.477 -1.453 0.016 -0.155 0.497 -0.004
-0.674 0.477 2.606 -0.280 -0.400 -0.704 0.082 0.231
1.861 -1.453 -0.280 4.020 -0.249 0.077 -1.177 0.109
-0.020 0.016 -0.400 -0.249 3.351 0.233 0.110 -0.848
0.255 -0.155 -0.704 0.077 0.233 0.212 -0.025 -0.094
-0.720 0.497 0.082 -1.177 0.110 -0.025 0.368 -0.041
0.006 -0.004 0.231 0.109 -0.848 -0.094 -0.041 0.241
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 176841.24101175620.63286************ -228.88517 -45.77801 55.02161
Hartree181390.91691180449.98922************ -211.92555 -57.94024 83.83176
E(xc) -2228.29662 -2224.20226 -2223.57091 -1.92268 0.01739 0.26981
Local ************************354727.72938 383.75409 111.72254 -145.54814
n-local 2006.51488 1884.72526 1925.36910 41.90609 -0.82340 -5.13752
augment -165.99602 -151.77304 -169.43158 -4.92739 0.42950 0.65687
Kinetic 7464.53765 7396.51922 7402.17413 31.99220 -0.81469 13.52470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4833967 -37.5800226 -20.9606918 9.9915933 6.8130887 2.6190810
in kB -5.4061771 -7.6713821 -4.2788020 2.0396297 1.3907870 0.5346450
external PRESSURE = -5.7854537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.253E+01 -.389E+02 0.184E+03 0.253E+01 0.383E+02 -.190E+03 -.271E-01 -.325E+00 0.571E+01 0.149E-03 -.840E-04 0.251E-03
-.325E+02 0.266E+02 0.174E+03 0.315E+02 -.267E+02 -.180E+03 -.470E+00 -.440E-01 0.633E+01 -.163E-04 0.868E-04 0.432E-03
0.237E+01 -.487E+01 0.403E+03 -.235E+01 0.498E+01 -.405E+03 -.111E-03 -.185E+00 0.165E+01 0.162E-03 -.326E-03 -.684E-04
0.257E+01 -.389E+01 0.404E+03 -.252E+01 0.401E+01 -.405E+03 0.879E-01 0.251E-01 0.157E+01 -.136E-04 -.100E-03 -.824E-04
-.134E+01 0.967E+01 0.285E+03 0.211E+01 -.919E+01 -.285E+03 -.262E+00 -.964E+00 0.409E+00 0.172E-04 0.290E-03 0.391E-04
0.182E+02 -.289E+02 0.171E+03 -.194E+02 0.317E+02 -.178E+03 0.170E+01 -.480E+01 0.629E+01 0.985E-04 -.390E-03 0.220E-03
0.153E+01 -.270E+01 0.513E+03 -.167E+01 0.317E+01 -.516E+03 0.167E+00 -.510E+00 0.263E+01 0.963E-04 -.205E-03 -.420E-03
0.170E+02 -.697E+02 0.181E+03 -.177E+02 0.693E+02 -.189E+03 0.161E+01 0.262E+00 0.772E+01 0.578E-04 -.519E-03 0.559E-04
-.712E+01 -.246E+01 0.419E+03 0.730E+01 0.235E+01 -.421E+03 0.604E-01 0.126E+00 0.164E+01 -.683E-04 -.779E-03 -.405E-03
0.550E+01 -.176E+01 0.411E+03 -.564E+01 0.159E+01 -.413E+03 0.149E+00 0.160E+00 0.140E+01 0.120E-03 -.735E-03 -.313E-03
0.311E+01 -.110E+02 0.287E+03 -.415E+01 0.104E+02 -.287E+03 0.864E+00 0.399E+00 0.729E+00 0.161E-03 -.538E-03 -.102E-03
-.819E+01 -.175E+01 0.191E+03 0.868E+01 0.116E+01 -.195E+03 -.865E+00 0.604E+00 0.292E+01 0.508E-04 -.448E-03 -.339E-03
-.148E+01 -.205E+01 0.517E+03 0.163E+01 0.189E+01 -.520E+03 -.118E+00 0.138E+00 0.267E+01 0.538E-04 -.790E-03 -.303E-03
-.238E+02 0.228E+02 0.223E+03 0.241E+02 -.229E+02 -.232E+03 -.529E+00 -.600E+00 0.102E+02 -.159E-04 -.270E-03 -.360E-03
-.418E+01 0.505E+01 0.420E+03 0.402E+01 -.510E+01 -.422E+03 -.358E-01 -.152E+00 0.114E+01 -.494E-04 0.324E-03 -.483E-03
-.733E+01 0.346E+01 0.409E+03 0.754E+01 -.340E+01 -.410E+03 -.269E+00 -.125E+00 0.143E+01 -.263E-04 0.179E-04 -.509E-03
-.201E+02 0.503E+01 0.298E+03 0.196E+02 -.525E+01 -.298E+03 0.506E+00 0.409E+00 0.314E+00 -.551E-04 -.421E-03 -.542E-03
-.572E+02 0.307E+02 0.203E+03 0.552E+02 -.294E+02 -.207E+03 0.169E+01 -.159E+01 0.254E+01 -.817E-04 0.615E-03 -.537E-03
-.378E+01 0.339E+01 0.520E+03 0.370E+01 -.352E+01 -.522E+03 0.346E-01 0.163E+00 0.247E+01 -.641E-04 0.234E-03 -.238E-03
-.396E+02 0.325E+02 0.192E+03 0.392E+02 -.339E+02 -.200E+03 -.488E+00 0.367E+01 0.904E+01 0.631E-04 0.731E-03 -.729E-03
-.390E+00 0.590E+01 0.411E+03 0.368E+00 -.557E+01 -.412E+03 -.268E+00 -.528E+00 0.166E+01 0.720E-04 0.772E-03 -.173E-03
-.462E+01 0.750E+01 0.404E+03 0.473E+01 -.715E+01 -.405E+03 0.429E-01 -.192E+00 0.118E+01 -.176E-03 0.831E-03 -.243E-03
-.937E+01 0.199E+02 0.301E+03 0.995E+01 -.195E+02 -.300E+03 -.255E+00 -.757E+00 -.142E+01 -.106E-03 0.673E-03 -.442E-03
-.182E+01 0.435E+01 0.514E+03 0.187E+01 -.380E+01 -.517E+03 0.176E-02 -.636E+00 0.287E+01 -.112E-03 0.785E-03 -.361E-03
-.394E+01 -.513E+01 0.406E+03 0.407E+01 0.466E+01 -.407E+03 0.480E-01 0.482E+00 0.157E+01 -.152E-03 0.200E-03 0.388E-05
-.732E+01 -.988E+01 0.276E+03 0.655E+01 0.972E+01 -.278E+03 0.365E+00 0.845E+00 0.168E+01 -.933E-04 0.403E-03 0.201E-04
0.424E+01 0.157E+01 0.400E+03 -.425E+01 -.173E+01 -.401E+03 -.101E+00 0.124E+00 0.105E+01 0.117E-03 0.539E-03 -.269E-04
-.109E+02 -.121E+02 0.174E+03 0.120E+02 0.105E+02 -.180E+03 -.114E+01 0.227E+01 0.639E+01 -.486E-04 0.667E-04 0.363E-03
-.819E+00 -.146E+01 0.510E+03 0.903E+00 0.103E+01 -.513E+03 -.648E-01 0.406E+00 0.248E+01 0.117E-04 0.348E-03 -.384E-03
0.439E+02 -.228E+02 0.158E+03 -.428E+02 0.225E+02 -.166E+03 0.285E+00 0.137E+01 0.816E+01 -.814E-04 -.107E-03 0.430E-03
-.182E+00 -.286E+01 0.513E+03 0.430E+00 0.287E+01 -.516E+03 -.274E+00 0.206E-01 0.303E+01 -.132E-03 0.455E-04 -.414E-03
0.554E-02 -.105E+02 0.425E+03 0.183E+00 0.103E+02 -.426E+03 -.365E-01 0.281E-01 0.156E+01 -.104E-03 -.726E-03 -.236E-03
0.442E+01 -.279E+02 0.288E+03 -.484E+01 0.278E+02 -.290E+03 0.109E+00 0.503E+00 0.196E+01 -.576E-04 -.418E-03 0.145E-04
-.628E+01 -.103E+02 0.409E+03 0.623E+01 0.101E+02 -.410E+03 0.817E-01 0.120E+00 0.101E+01 -.125E-03 -.630E-03 -.141E-03
-.133E+02 -.793E+01 0.293E+03 0.119E+02 0.742E+01 -.293E+03 0.112E+01 0.333E+00 -.206E+00 -.103E-03 -.151E-03 0.193E-03
-.318E+01 -.249E+02 0.213E+03 0.440E+01 0.240E+02 -.219E+03 -.103E+01 0.369E+00 0.665E+01 -.584E-04 -.507E-03 0.396E-04
-.185E+01 -.677E+01 0.520E+03 0.189E+01 0.636E+01 -.523E+03 -.304E-01 0.425E+00 0.298E+01 -.110E-03 -.709E-03 -.437E-03
0.170E+02 0.497E+02 0.182E+03 -.183E+02 -.502E+02 -.191E+03 0.989E-01 0.130E+01 0.106E+02 -.135E-03 -.444E-03 -.387E-04
0.375E+01 -.326E+01 0.522E+03 -.367E+01 0.314E+01 -.524E+03 -.116E+00 0.240E+00 0.259E+01 0.498E-04 -.735E-03 -.376E-03
0.559E+01 0.336E+01 0.406E+03 -.579E+01 -.335E+01 -.407E+03 -.131E-01 -.112E+00 0.130E+01 0.288E-05 -.282E-03 -.499E-03
0.134E+02 0.115E+02 0.288E+03 -.122E+02 -.109E+02 -.288E+03 -.119E+01 -.572E+00 0.897E-01 0.944E-04 -.506E-03 -.447E-03
0.343E+01 0.306E+01 0.423E+03 -.350E+01 -.273E+01 -.425E+03 0.165E+00 -.146E+00 0.129E+01 -.953E-05 -.543E-03 -.475E-03
-.195E+01 0.407E+01 0.323E+03 0.139E+01 -.428E+01 -.322E+03 0.965E+00 -.489E+00 -.621E+00 -.696E-04 -.592E-03 -.336E-03
0.341E+02 -.277E+02 0.193E+03 -.347E+02 0.297E+02 -.198E+03 0.886E+00 -.494E+01 0.307E+01 0.562E-04 -.375E-04 -.445E-03
0.392E+01 0.170E+01 0.520E+03 -.385E+01 -.198E+01 -.523E+03 -.591E-01 0.231E+00 0.258E+01 0.212E-04 -.366E-03 -.260E-03
0.156E+02 -.314E+02 0.184E+03 -.161E+02 0.315E+02 -.189E+03 0.562E+00 -.140E+01 0.566E+01 -.381E-04 0.827E-03 -.439E-03
-.186E+00 0.152E+01 0.514E+03 0.118E+00 -.185E+01 -.517E+03 0.342E-01 0.380E+00 0.272E+01 0.170E-04 -.135E-03 -.219E-03
0.254E+01 0.575E+01 0.406E+03 -.264E+01 -.593E+01 -.407E+03 0.859E-01 0.306E+00 0.165E+01 0.125E-03 0.840E-03 -.321E-03
-.219E+01 0.169E+01 0.281E+03 0.255E+01 -.169E+01 -.281E+03 -.449E+00 0.290E+00 0.298E+00 -.670E-04 0.500E-03 -.556E-03
0.837E+01 0.374E+01 0.417E+03 -.821E+01 -.393E+01 -.418E+03 -.236E+00 0.122E+00 0.143E+01 0.110E-03 0.576E-03 -.435E-03
0.158E+02 -.818E+01 0.284E+03 -.157E+02 0.785E+01 -.284E+03 -.272E+00 0.678E+00 0.385E+00 0.592E-04 0.167E-03 -.597E-03
-.588E+01 0.471E+01 0.161E+03 0.579E+01 -.525E+01 -.169E+03 -.880E+00 0.898E+00 0.799E+01 0.936E-04 0.280E-03 -.137E-03
0.279E+01 0.282E+01 0.516E+03 -.272E+01 -.318E+01 -.518E+03 -.322E-01 0.262E+00 0.255E+01 0.876E-04 0.727E-03 -.248E-03
0.122E+02 0.296E+02 0.154E+03 -.116E+02 -.293E+02 -.160E+03 0.767E+00 -.215E+00 0.575E+01 0.315E-04 0.360E-03 0.601E-05
-.146E+01 0.416E+01 0.512E+03 0.153E+01 -.418E+01 -.515E+03 -.132E+00 0.102E+00 0.281E+01 -.435E-04 0.864E-03 -.325E-03
0.592E+01 0.143E+02 0.279E+03 -.608E+01 -.143E+02 -.279E+03 0.697E-01 -.454E+00 -.592E-01 0.110E-03 0.644E-03 -.122E-03
0.225E+01 0.275E+01 0.514E+03 -.230E+01 -.240E+01 -.516E+03 0.390E-01 -.291E+00 0.229E+01 0.108E-03 0.640E-03 -.376E-03
0.123E+02 -.217E+01 0.282E+03 -.109E+02 0.288E+01 -.282E+03 -.135E+01 -.274E+00 -.369E+00 0.871E-04 0.942E-04 0.162E-03
-.123E+01 -.504E+01 0.513E+03 0.110E+01 0.500E+01 -.515E+03 0.840E-01 0.290E-01 0.246E+01 0.322E-04 -.467E-03 -.369E-03
-.974E+01 -.253E+02 0.302E+03 0.945E+01 0.251E+02 -.302E+03 -.396E+00 0.118E+01 0.216E+00 -.594E-04 -.697E-03 -.204E-03
-.190E+01 -.684E+00 0.524E+03 0.222E+01 0.800E+00 -.527E+03 -.324E+00 -.803E-01 0.279E+01 -.512E-04 -.664E-03 -.371E-03
0.505E+01 0.863E+01 0.311E+03 -.399E+01 -.859E+01 -.311E+03 -.884E+00 -.158E+00 -.218E+00 0.342E-05 -.163E-03 -.558E-03
0.113E+01 0.381E+01 0.522E+03 -.111E+01 -.339E+01 -.525E+03 -.322E-01 -.379E+00 0.265E+01 0.235E-04 0.417E-03 -.214E-03
0.163E+02 0.142E+02 0.302E+03 -.133E+02 -.129E+02 -.302E+03 -.270E+01 -.121E+01 -.626E+00 0.355E-04 0.707E-03 -.402E-03
-.280E+02 0.340E+02 -.347E+03 0.359E+02 -.460E+02 0.356E+03 -.757E+01 0.119E+02 -.931E+01 -.811E-04 -.320E-04 0.572E-03
0.482E+02 -.188E+02 -.767E+03 -.617E+02 0.220E+02 0.786E+03 0.133E+02 -.377E+01 -.189E+02 0.139E-03 -.183E-04 -.527E-03
-.479E+02 0.341E+02 -.301E+03 0.556E+02 -.398E+02 0.310E+03 -.725E+01 0.581E+01 -.884E+01 0.200E-03 0.545E-03 -.930E-04
0.140E+02 0.325E+02 -.420E+02 -.736E+01 -.415E+02 0.398E+02 -.662E+01 0.929E+01 0.185E+01 -.105E-03 0.636E-03 -.385E-03
0.151E+02 0.131E+02 -.399E+03 -.152E+02 -.815E+01 0.408E+03 -.250E+00 -.483E+01 -.908E+01 0.100E-03 0.342E-03 0.303E-05
-.489E+02 0.920E+02 -.729E+03 0.500E+02 -.103E+03 0.748E+03 -.133E+01 0.114E+02 -.195E+02 0.223E-03 -.369E-03 -.542E-03
0.557E+00 0.970E+01 -.278E+03 -.909E+01 -.104E+02 0.292E+03 0.880E+01 0.748E+00 -.139E+02 0.775E-04 -.772E-03 -.791E-03
-.167E+02 -.361E+02 -.262E+03 0.207E+02 0.486E+02 0.265E+03 -.416E+01 -.126E+02 -.332E+01 -.185E-04 0.299E-03 -.495E-03
-.267E+02 0.511E+02 -.741E+02 0.236E+02 -.734E+02 0.679E+02 0.314E+01 0.222E+02 0.636E+01 -.125E-03 -.512E-03 -.501E-03
0.234E+01 -.821E+02 -.318E+03 -.861E+01 0.876E+02 0.317E+03 0.636E+01 -.543E+01 0.837E+00 -.174E-04 -.120E-03 0.622E-04
-.315E+02 -.729E+02 -.700E+03 0.474E+02 0.839E+02 0.714E+03 -.170E+02 -.108E+02 -.140E+02 0.799E-03 -.251E-03 -.202E-02
0.287E+01 0.156E+02 -.207E+03 -.262E+01 -.174E+02 0.211E+03 -.431E-01 0.135E+01 -.373E+01 0.148E-03 0.691E-04 0.458E-03
0.834E+01 -.495E+02 -.184E+03 -.102E+02 0.523E+02 0.185E+03 0.186E+01 -.293E+01 -.151E+01 -.214E-03 -.328E-03 0.469E-03
-.273E+02 -.551E+02 -.253E+03 0.304E+02 0.620E+02 0.255E+03 -.318E+01 -.684E+01 -.227E+01 -.327E-03 -.147E-03 0.661E-03
-.503E+02 -.100E+03 -.636E+03 0.640E+02 0.110E+03 0.648E+03 -.137E+02 -.967E+01 -.114E+02 -.372E-03 0.119E-03 0.574E-03
-.178E+02 0.540E+02 -.872E+02 0.224E+02 -.723E+02 0.851E+02 -.510E+01 0.185E+02 0.178E+01 0.857E-05 -.305E-03 0.552E-03
0.340E+02 0.810E+00 -.658E+03 -.491E+02 -.920E+00 0.669E+03 0.149E+02 -.292E+00 -.119E+02 -.158E-03 0.143E-05 -.396E-03
-.354E+02 -.661E+02 -.208E+03 0.490E+02 0.730E+02 0.199E+03 -.139E+02 -.685E+01 0.933E+01 -.557E-04 -.718E-05 0.245E-03
-.553E+02 0.320E+02 -.324E+03 0.579E+02 -.329E+02 0.318E+03 -.267E+01 0.525E+00 0.659E+01 0.140E-03 0.733E-03 -.845E-03
0.637E+01 -.204E+01 -.650E+02 -.186E+02 0.201E+02 0.642E+02 0.124E+02 -.179E+02 0.850E+00 -.117E-03 0.531E-03 -.903E-03
-.446E+02 0.648E+02 -.237E+03 0.515E+02 -.747E+02 0.241E+03 -.718E+01 0.990E+01 -.320E+01 0.854E-04 0.582E-03 -.599E-03
0.697E+02 0.579E+02 -.116E+03 -.718E+02 -.626E+02 0.110E+03 0.177E+01 0.454E+01 0.578E+01 -.112E-03 -.537E-03 -.181E-03
-.371E+02 -.181E+02 -.115E+03 0.387E+02 0.544E+01 0.116E+03 -.167E+01 0.127E+02 -.870E+00 -.295E-03 -.536E-03 -.314E-03
-.134E+03 0.473E+01 -.229E+03 0.152E+03 -.385E+01 0.225E+03 -.180E+02 -.102E+01 0.372E+01 -.264E-03 -.462E-03 -.664E-03
0.610E+01 0.547E+02 -.708E+03 -.352E+01 -.630E+02 0.725E+03 -.303E+01 0.861E+01 -.168E+02 -.230E-03 0.198E-03 -.273E-03
0.760E+02 0.852E+01 -.354E+03 -.867E+02 -.703E+01 0.373E+03 0.109E+02 -.137E+01 -.189E+02 0.229E-03 0.136E-03 -.272E-03
0.615E+02 0.702E+02 -.266E+03 -.621E+02 -.800E+02 0.263E+03 0.106E+01 0.100E+02 0.234E+01 0.257E-03 -.646E-03 -.692E-03
0.711E+02 -.370E+02 0.617E+02 -.818E+02 0.426E+02 -.684E+02 0.106E+02 -.575E+01 0.710E+01 0.228E-04 -.535E-03 -.960E-04
-.719E+00 -.208E+02 -.245E+03 0.100E+02 0.320E+02 0.232E+03 -.913E+01 -.115E+02 0.117E+02 -.120E-03 -.563E-03 -.163E-04
0.171E+02 0.124E+01 -.372E+03 -.195E+02 -.117E+02 0.383E+03 0.267E+01 0.109E+02 -.110E+02 0.340E-03 -.104E-03 0.284E-03
0.355E+02 -.276E+02 -.587E+03 -.569E+02 0.404E+02 0.588E+03 0.219E+02 -.131E+02 0.125E+00 0.320E-03 -.192E-03 0.759E-03
0.182E+01 -.586E+02 -.513E+03 0.152E+02 0.628E+02 0.515E+03 -.172E+02 -.426E+01 -.122E+01 0.272E-03 -.973E-04 0.116E-02
0.157E+02 -.101E+02 -.822E+02 -.234E+02 0.192E+02 0.799E+02 0.803E+01 -.892E+01 0.223E+01 -.168E-04 0.375E-03 0.224E-03
0.633E+02 0.540E+02 -.236E+03 -.770E+02 -.511E+02 0.236E+03 0.137E+02 -.342E+01 0.216E+00 0.303E-05 0.444E-03 -.853E-03
0.446E+01 -.522E+02 -.326E+03 -.112E+01 0.626E+02 0.335E+03 -.382E+01 -.104E+02 -.909E+01 -.219E-04 -.159E-03 0.129E-03
0.193E+02 0.915E+01 0.651E+02 -.190E+02 -.121E+02 -.750E+02 -.149E+00 0.341E+01 0.966E+01 0.428E-04 0.596E-03 -.104E-02
-.239E+02 0.119E+03 -.609E+03 0.227E+02 -.144E+03 0.598E+03 0.912E+00 0.252E+02 0.112E+02 -.842E-03 -.130E-02 0.289E-03
0.337E+02 -.132E+02 -.276E+03 -.325E+02 0.155E+02 0.278E+03 -.934E+00 -.255E+01 -.239E+01 0.230E-04 0.426E-04 0.911E-04
-.524E+02 -.123E+02 -.327E+03 0.503E+02 0.109E+02 0.330E+03 0.225E+01 0.133E+01 -.240E+01 -.109E-03 -.431E-03 -.448E-03
0.607E+01 -.114E+02 -.305E+03 -.219E+01 0.101E+02 0.303E+03 -.343E+01 0.106E+01 0.265E+01 0.185E-03 -.848E-04 -.379E-03
0.611E+01 0.312E+02 -.344E+03 -.298E+01 -.302E+02 0.345E+03 -.336E+01 -.289E+00 -.100E+01 0.551E-04 -.198E-04 0.415E-04
0.178E+02 -.426E+02 -.325E+03 -.107E+02 0.417E+02 0.321E+03 -.744E+01 0.103E+01 0.392E+01 -.919E-04 -.198E-03 0.519E-03
0.116E+02 -.208E+01 -.354E+03 -.124E+02 0.270E+01 0.355E+03 0.779E+00 -.579E+00 -.907E+00 -.162E-03 -.105E-03 0.326E-03
-.222E+01 0.193E+02 -.250E+03 0.286E+01 -.163E+02 0.251E+03 -.980E+00 -.280E+01 -.662E+00 -.156E-03 -.160E-03 0.188E-04
-.126E+02 -.293E+02 -.362E+03 0.109E+02 0.250E+02 0.361E+03 0.181E+01 0.482E+01 0.196E+01 0.476E-04 0.432E-04 -.122E-03
0.560E+00 0.108E+02 -.341E+03 -.530E+00 -.932E+01 0.342E+03 0.176E+00 -.141E+01 -.468E+00 -.231E-04 0.387E-03 -.300E-03
0.122E+02 0.633E+02 -.294E+03 -.852E+01 -.649E+02 0.295E+03 -.342E+01 0.231E+01 -.549E+00 -.575E-06 0.266E-03 -.154E-03
-.448E+02 -.730E+02 -.260E+03 0.448E+02 0.678E+02 0.261E+03 0.770E-01 0.555E+01 -.110E+01 -.482E-03 -.588E-03 0.382E-03
-.469E+02 0.582E+01 -.278E+03 0.437E+02 -.466E+01 0.280E+03 0.329E+01 -.151E+01 -.205E+01 -.356E-03 0.883E-04 -.135E-03
-.323E+02 0.241E+02 -.272E+03 0.274E+02 -.277E+02 0.272E+03 0.532E+01 0.393E+01 0.394E-01 -.110E-03 0.345E-03 -.183E-03
0.384E+02 0.194E+02 -.207E+03 -.390E+02 -.175E+02 0.207E+03 0.453E+00 -.172E+01 -.239E+00 0.122E-03 -.197E-03 0.728E-04
0.332E+02 -.340E+02 -.396E+03 -.322E+02 0.383E+02 0.393E+03 -.120E+01 -.436E+01 0.291E+01 0.224E-03 -.203E-03 -.150E-03
0.186E+02 0.896E+01 -.189E+03 -.206E+02 -.503E+01 0.189E+03 0.231E+01 -.416E+01 0.821E+00 0.656E-04 -.652E-04 0.137E-03
-.565E+01 -.110E+02 -.306E+03 0.706E+01 0.137E+02 0.301E+03 -.156E+01 -.295E+01 0.392E+01 0.203E-03 0.555E-04 0.396E-03
-.327E+02 -.381E+01 -.373E+03 0.334E+02 0.898E+00 0.373E+03 -.513E+00 0.305E+01 -.357E+00 -.367E-04 -.413E-03 0.212E-03
0.898E+01 0.225E+02 -.248E+03 -.103E+02 -.194E+02 0.250E+03 0.174E+01 -.325E+01 -.195E+01 -.129E-03 -.177E-03 -.616E-05
0.699E+01 0.301E+02 -.415E+03 -.801E+01 -.257E+02 0.414E+03 0.979E+00 -.409E+01 0.831E+00 -.251E-04 0.292E-03 -.359E-04
-.284E+02 -.217E+02 -.337E+03 0.282E+02 0.183E+02 0.337E+03 0.959E+00 0.307E+01 0.615E-02 -.199E-04 0.131E-03 -.904E-04
0.496E+02 0.271E+02 -.346E+03 -.454E+02 -.298E+02 0.346E+03 -.426E+01 0.237E+01 -.781E+00 0.989E-04 0.296E-03 0.245E-04
-.132E+02 0.410E+02 -.328E+03 0.126E+02 -.394E+02 0.328E+03 0.813E+00 -.139E+01 -.212E+00 0.277E-03 0.218E-04 -.674E-03
0.126E+02 -.149E+02 -.287E+03 -.158E+02 0.167E+02 0.289E+03 0.321E+01 -.178E+01 -.199E+01 0.131E-03 0.573E-04 -.210E-04
-.520E+01 0.155E+00 -.271E+03 0.522E+01 -.182E+00 0.271E+03 -.146E-01 0.250E-01 -.128E+00 -.155E-03 0.618E-03 -.121E-03
0.135E+03 -.593E+01 -.561E+03 -.135E+03 0.536E+01 0.560E+03 -.247E+00 0.743E+00 0.567E+00 -.599E-04 0.121E-03 0.730E-03
0.298E+01 -.756E+02 -.555E+03 -.399E+01 0.791E+02 0.561E+03 0.665E+00 -.170E+01 -.581E+01 -.387E-03 -.815E-03 -.973E-03
-.843E+02 0.337E+02 -.603E+03 0.839E+02 -.343E+02 0.604E+03 -.744E+00 0.320E+00 0.120E+01 -.710E-03 0.236E-03 0.946E-03
0.436E+02 -.299E+02 -.691E+02 -.482E+02 0.329E+02 0.692E+02 0.460E+01 -.300E+01 -.131E+00 -.135E-04 0.144E-03 -.803E-04
0.981E+01 0.507E+02 -.790E+02 -.109E+02 -.559E+02 0.807E+02 0.111E+01 0.512E+01 -.168E+01 0.180E-04 0.223E-03 -.253E-04
-.217E+02 0.144E+01 -.328E+02 0.237E+02 -.159E+01 0.277E+02 -.197E+01 0.143E+00 0.511E+01 -.864E-04 0.167E-03 0.159E-03
0.414E+02 0.585E+02 -.134E+03 -.430E+02 -.627E+02 0.134E+03 0.186E+01 0.485E+01 0.219E+00 0.677E-04 0.125E-03 0.109E-03
0.488E+02 -.398E+02 -.109E+03 -.517E+02 0.427E+02 0.106E+03 0.297E+01 -.319E+01 0.314E+01 0.135E-03 -.372E-04 0.227E-03
0.306E+02 -.259E+02 -.179E+03 -.312E+02 0.274E+02 0.183E+03 0.104E+01 -.202E+01 -.471E+01 0.353E-04 0.125E-03 0.350E-03
-.144E+02 -.769E+02 -.126E+03 0.152E+02 0.805E+02 0.126E+03 -.105E+01 -.466E+01 0.621E+00 -.218E-03 -.374E-04 0.176E-03
0.237E+02 0.843E+01 -.124E+03 -.245E+02 -.841E+01 0.125E+03 0.403E+00 0.563E+00 -.190E+01 0.131E-03 -.588E-04 0.899E-04
-.371E+02 -.221E+02 -.902E+02 0.408E+02 0.244E+02 0.935E+02 -.374E+01 -.224E+01 -.335E+01 -.744E-04 0.729E-04 -.103E-03
-.210E+02 -.430E+02 -.166E+03 0.217E+02 0.459E+02 0.169E+03 -.793E+00 -.374E+01 -.325E+01 -.232E-03 0.132E-03 0.469E-03
0.100E+02 0.532E+02 -.161E+03 -.112E+02 -.556E+02 0.163E+03 0.173E+01 0.360E+01 -.248E+01 -.129E-03 0.197E-03 0.242E-03
-.663E+02 0.222E+02 -.122E+03 0.730E+02 -.244E+02 0.119E+03 -.539E+01 0.188E+01 0.227E+01 -.209E-03 -.312E-05 0.159E-03
-----------------------------------------------------------------------------------------------
0.156E+02 -.149E+02 -.551E+02 0.156E-12 -.817E-13 0.338E-11 -.157E+02 0.150E+02 0.552E+02 -.218E-02 -.167E-02 -.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.026584 -0.921354 -0.143856
-2.39143 18.28492 10.79530 -1.458407 -0.056816 0.282311
8.90215 15.88120 8.06106 0.022652 -0.076237 0.024300
0.13751 17.08306 8.06106 0.137235 0.144136 0.040675
-0.53805 18.88584 9.42818 0.504349 -0.487604 0.275534
-1.04031 14.67935 10.79530 0.557459 -1.918162 -1.242831
-1.71587 16.48213 6.69394 0.030707 -0.037764 -0.079460
7.72433 13.47749 10.79530 0.853511 -0.079644 0.124875
6.54652 11.07378 8.06106 0.238834 0.006804 0.004408
10.25328 12.27563 8.06106 0.007203 -0.015126 -0.052586
9.57771 14.07842 9.42818 -0.171581 -0.183514 0.351126
9.07546 9.87192 10.79530 -0.369721 0.007733 -1.414466
8.39990 11.67470 6.69394 0.033271 -0.022164 -0.150892
5.36870 8.67006 10.79530 -0.263424 -0.639621 1.323245
4.19088 6.26635 8.06106 -0.189701 -0.199820 -0.022863
7.89764 7.46821 8.06106 -0.056447 -0.065195 0.037834
7.22208 9.27099 9.42818 0.012401 0.195174 0.452959
6.71982 5.06449 10.79530 -0.269050 -0.302882 -0.849808
6.04426 6.86728 6.69394 -0.047374 0.023486 -0.029618
3.01306 3.86264 10.79530 -0.826920 2.270100 1.042639
1.83524 1.45892 8.06106 -0.288903 -0.205252 0.085760
5.54200 2.66078 8.06106 0.152588 0.161406 0.001098
4.86644 4.46357 9.42818 0.330573 -0.343551 -0.243345
3.68862 2.05985 6.69394 0.053640 -0.087099 -0.076106
3.84427 18.28492 8.06106 0.184180 0.011967 0.005977
6.21756 0.85800 9.42818 -0.400404 0.689275 0.475583
10.59988 0.25707 8.06106 -0.107809 -0.039494 -0.103005
6.37321 17.08306 10.79530 0.006317 0.731857 -0.263471
5.69765 18.88584 6.69394 0.019676 -0.022202 -0.110477
2.66645 15.88120 10.79530 1.400795 1.005268 -0.272815
1.99089 17.68399 6.69394 -0.026009 0.034452 -0.192818
1.48863 13.47749 8.06106 0.153076 -0.154866 -0.002365
0.81307 15.28027 9.42818 -0.314544 0.440594 0.496917
5.19539 14.67935 8.06106 0.030343 -0.029418 -0.013810
4.51983 16.48213 9.42818 -0.231532 -0.175693 -0.054884
4.01758 12.27563 10.79530 0.190110 -0.506091 0.765458
3.34201 14.07842 6.69394 0.013354 0.010784 -0.176708
0.31082 11.07378 10.79530 -1.243606 0.781114 0.955440
-0.36475 12.87656 6.69394 -0.031491 0.121533 -0.071615
-0.86700 8.67006 8.06106 -0.215053 -0.105217 0.005621
-1.54256 10.47285 9.42818 0.002220 0.025476 0.423893
2.83976 9.87192 8.06106 0.104720 0.185863 0.057194
2.16420 11.67470 9.42818 0.406080 -0.698604 -0.193793
1.66194 7.46821 10.79530 0.268686 -2.916560 -1.862204
0.98638 9.27099 6.69394 0.012881 -0.046116 -0.030623
10.42658 6.26635 10.79530 0.032637 -1.343779 0.289486
9.75102 8.06914 6.69394 -0.033076 0.049675 -0.125645
9.24876 3.86264 8.06106 -0.012436 0.129577 0.040900
8.57320 5.66542 9.42818 -0.093341 0.295911 0.496183
0.48412 5.06449 8.06106 -0.081638 -0.066203 0.040908
-0.19144 6.86728 9.42818 -0.198098 0.346094 0.471701
11.77770 2.66078 10.79530 -0.969676 0.363323 -0.037743
11.10214 4.46357 6.69394 0.045733 -0.092770 -0.123475
8.07094 1.45892 10.79530 1.376902 0.060634 -0.434219
7.39538 3.26171 6.69394 -0.060966 0.079372 -0.192475
9.92432 2.05985 9.42818 -0.092208 -0.402322 0.274826
-0.01814 0.85800 6.69394 -0.008675 0.050218 -0.073591
8.22659 17.68399 9.42818 0.037753 0.434542 0.122427
7.04877 15.28027 6.69394 -0.038243 -0.009188 -0.102066
5.87095 12.87656 9.42818 -0.685839 0.954338 0.055913
4.69314 10.47285 6.69394 0.003174 0.033797 -0.109913
3.51532 8.06914 9.42818 0.179089 -0.117830 -0.009791
2.33750 5.66542 6.69394 -0.018725 0.045167 -0.122365
1.15968 3.26171 9.42818 0.229096 0.096191 -0.343091
6.75350 16.70209 12.44130 0.268913 -0.107893 -0.037185
8.07007 19.05684 14.10816 -0.244221 -0.525189 -0.333022
8.58455 2.16276 12.30351 0.390826 0.133200 -0.335930
10.65726 4.66458 11.60167 0.048698 0.253513 -0.289964
11.36131 2.45595 12.49970 -0.383762 0.156630 -0.126469
8.13424 7.20072 14.18196 -0.301535 0.196986 -0.489581
9.21987 9.56565 12.41295 0.266112 -0.000566 0.339555
10.40932 7.03894 12.34759 -0.144157 -0.127910 0.336694
7.70817 12.01565 11.79834 0.054162 -0.063788 0.101399
8.54000 14.15107 12.39459 0.090647 0.118536 0.092341
10.22030 11.93492 13.84372 -1.053878 0.169420 -0.277516
9.48318 17.25018 12.08582 0.211996 -0.434041 0.001064
3.20798 13.30229 11.99944 -0.016669 -0.131075 -0.150987
3.79392 15.82623 12.14548 -0.040671 0.059041 0.012156
5.61758 13.64524 13.46688 0.074311 0.282799 0.184010
2.16272 18.21531 11.71279 -0.524601 0.212263 -0.249795
6.33300 1.27018 13.49077 -0.196312 -0.402528 -0.291670
5.06048 18.39782 12.09876 -0.275135 0.089203 0.067404
4.08898 4.19393 12.32609 -0.050090 -0.363650 0.123855
6.06741 6.28614 11.73807 0.184357 0.184253 0.131633
6.83331 3.99972 12.13569 -0.240625 0.004196 -0.040803
4.09280 9.02702 12.07690 -0.341236 -0.180503 -0.032845
4.95804 11.35842 11.92861 -0.134494 0.000814 -0.040096
6.35945 8.63568 12.37501 0.484568 -0.141291 0.017193
0.14668 5.49048 13.83022 -0.451171 0.283827 0.147781
1.59279 7.67016 12.46579 0.138826 0.119482 0.279842
-0.40352 10.38336 12.34538 0.375197 0.263200 0.044223
0.06769 12.87798 11.21679 -0.044883 -0.175768 0.387257
1.97688 10.86029 12.30067 0.177183 -0.216981 -0.487713
-1.33326 14.99735 12.45770 0.240988 0.367934 0.483282
-0.39103 17.56833 13.26082 0.504784 -0.173495 0.397801
1.37936 14.92141 12.85864 -0.160190 -0.018011 0.735164
0.43010 0.54189 11.69209 0.381853 0.144542 -0.045445
2.10178 3.00167 12.02177 0.029086 -0.535147 0.553050
3.60114 0.74406 12.30101 -0.490699 -0.025169 0.033545
2.06369 5.55224 11.27112 0.117569 0.496778 -0.165018
4.71554 8.92851 14.74237 -0.298948 -0.024209 -0.177222
9.80553 3.49783 12.84873 0.353775 -0.201200 -0.388021
9.49868 8.08289 13.62833 0.070893 -0.016989 -0.373199
8.75596 12.54990 13.19551 0.441951 -0.224529 0.117255
8.17112 17.42988 13.51629 -0.236527 0.707073 0.049536
4.14317 14.40047 13.14495 -0.356986 0.095616 -0.203692
5.05632 16.88240 13.20887 -0.064626 0.042486 0.259342
3.53212 18.93724 12.80293 -0.339051 0.222617 0.323071
7.21062 2.72503 13.41203 0.173950 0.546572 0.042747
5.46969 4.89312 13.17504 0.206318 0.095198 -0.018280
6.59924 7.06742 13.37530 0.222129 0.724764 -0.201343
5.28433 9.72008 13.29277 0.075728 0.319010 0.008998
6.17092 12.08126 13.05209 0.082566 -0.351020 -0.223197
1.57072 5.81729 12.98858 0.432889 0.319170 -0.064015
2.50169 9.20906 12.76230 -0.222898 0.169799 0.168847
0.85914 11.01846 13.73301 -0.155666 -0.033840 -0.127201
1.40301 13.23821 12.34681 0.385461 -0.232418 0.494885
0.05165 15.94223 13.15494 -0.149332 -0.305116 -0.412756
1.09218 18.52192 13.41844 0.125374 0.135690 0.197621
1.89295 1.32937 12.60758 0.423088 -0.077850 -0.018692
2.92628 3.66536 13.67156 -0.039549 0.318859 -0.250872
12.03324 1.07099 13.39917 0.732803 -0.370682 0.040898
10.94016 5.65990 13.55484 -0.056171 -0.365733 -0.446022
10.65373 10.27883 13.47772 0.150468 0.162087 -0.113832
9.47381 15.57572 12.94118 0.055477 -0.032236 -0.156343
6.60516 9.21600 22.52847 0.005969 -0.001167 0.001438
2.97858 9.47789 16.39888 -0.059062 0.176574 0.533857
4.46584 9.55750 16.01268 -0.339486 1.726632 -0.185397
5.38027 9.05805 17.09234 -1.152060 -0.319361 2.212636
5.68687 9.81592 22.55237 0.004462 -0.002427 0.000236
6.38309 8.19492 22.86264 0.003421 0.006205 -0.002024
6.99908 9.18822 21.50459 0.000568 -0.000328 0.003718
2.58188 8.42972 16.34839 0.261964 0.629325 0.051763
2.37846 10.12641 15.74097 0.101666 -0.228882 0.162998
2.78327 9.90275 17.41455 0.414882 -0.428509 -0.274283
4.71166 10.67653 15.85020 -0.266395 -1.071414 0.335396
1.86741 9.28119 14.27804 -0.406422 0.588356 -0.342791
7.35156 9.66453 23.19599 -0.006452 -0.005816 -0.008657
5.55256 9.90765 17.82385 -0.072817 -0.871317 -0.486602
4.93923 8.17016 17.69279 0.532412 1.138097 -0.870058
6.31270 8.74484 16.69397 1.218722 -0.290401 -0.432350
-----------------------------------------------------------------------------------
total drift: -0.142062 0.086236 0.096910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -783.4964772231 eV
energy without entropy= -783.6173828301 energy(sigma->0) = -783.53677909
d Force = 0.9566374E-01[-0.271E-02, 0.194E+00] d Energy = 0.9643161E-01-0.768E-03
d Force = 0.3272722E+03[ 0.329E+03, 0.326E+03] d Ewald = 0.3272761E+03-0.386E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.3589930E+00 (-0.3616062E+02)
number of electron 577.9999867 magnetization
augmentation part 8.4928761 magnetization
free energy = -0.783137474340E+03 energy without entropy= -0.783251226940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.9720873E+00 (-0.1093377E+01)
number of electron 577.9999868 magnetization
augmentation part 8.5475899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
0.7120
free energy = -0.784109561638E+03 energy without entropy= -0.784223201012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.6561350E-01 (-0.1630645E-01)
number of electron 577.9999868 magnetization
augmentation part 8.5296211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
1.2551 1.2551
free energy = -0.784043948133E+03 energy without entropy= -0.784152751436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.2131844E-01 (-0.3526223E-01)
number of electron 577.9999868 magnetization
augmentation part 8.4402123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
1.5591 1.0435 0.5406
free energy = -0.784022629695E+03 energy without entropy= -0.784137234702E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.4757782E-02 (-0.7610754E-02)
number of electron 577.9999868 magnetization
augmentation part 8.4602588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
1.8752 0.9190 0.6971 0.6971
free energy = -0.784017871913E+03 energy without entropy= -0.784125414561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.2424275E-02 (-0.2191768E-02)
number of electron 577.9999868 magnetization
augmentation part 8.4596027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.1831 0.9040 0.9040 0.8664 0.5066
free energy = -0.784015447638E+03 energy without entropy= -0.784127480433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.7804916E-03 (-0.1360159E-02)
number of electron 577.9999868 magnetization
augmentation part 8.4710464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0541
2.2326 1.0165 1.0165 0.7893 0.7893 0.4804
free energy = -0.784014667146E+03 energy without entropy= -0.784122221411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.1039493E-03 (-0.4502415E-03)
number of electron 577.9999868 magnetization
augmentation part 8.4718496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.2968 1.1352 1.1352 0.8360 0.8360 0.6671 0.4252
free energy = -0.784014771096E+03 energy without entropy= -0.784123752836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.2478485E-04 (-0.1037446E-03)
number of electron 577.9999868 magnetization
augmentation part 8.4775530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0478
2.3283 1.1762 1.1762 0.9844 0.9844 0.7474 0.4928 0.4928
free energy = -0.784014746311E+03 energy without entropy= -0.784123665319E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.2691141E-04 (-0.1335631E-03)
number of electron 577.9999868 magnetization
augmentation part 8.4783211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
2.3209 1.5279 0.9734 0.9734 1.0150 0.7329 0.7329 0.5081 0.4353
free energy = -0.784014719399E+03 energy without entropy= -0.784123474145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.1483699E-04 (-0.2455573E-04)
number of electron 577.9999868 magnetization
augmentation part 8.4771776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0690
2.4484 1.8571 0.9987 0.9987 0.8590 0.8590 0.8846 0.8846 0.4501 0.4501
free energy = -0.784014734236E+03 energy without entropy= -0.784123349773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 12) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.4729886E-04 (-0.2286259E-04)
number of electron 577.9999868 magnetization
augmentation part 8.4751647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
2.5640 1.7545 0.9771 0.9771 0.9992 0.9059 0.9059 0.7258 0.7258 0.4417
0.4881
free energy = -0.784014781535E+03 energy without entropy= -0.784123446806E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 13) ---------------------------------------
eigenvalue-minimisations : 2744
total energy-change (2. order) :-0.2536617E-04 (-0.2638094E-05)
number of electron 577.9999868 magnetization
augmentation part 8.4753852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
2.6189 1.8848 1.1875 1.1875 0.8837 0.8837 0.8990 0.8990 0.7579 0.7579
0.4469 0.4857
free energy = -0.784014806901E+03 energy without entropy= -0.784123394558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 14) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.3548514E-04 (-0.1636931E-05)
number of electron 577.9999868 magnetization
augmentation part 8.4752663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
2.7275 1.8559 1.4538 0.9414 0.9414 0.8934 0.8934 0.9715 0.7864 0.6490
0.6490 0.4884 0.4472
free energy = -0.784014842387E+03 energy without entropy= -0.784123368207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 15) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2126919E-04 (-0.9453783E-06)
number of electron 577.9999868 magnetization
augmentation part 8.4753416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.7509 1.8349 1.6521 0.9966 0.9966 1.0290 0.8843 0.8843 0.7763 0.7763
0.7372 0.6759 0.4879 0.4491
free energy = -0.784014863656E+03 energy without entropy= -0.784123405725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 16) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) :-0.2175236E-04 (-0.6589938E-06)
number of electron 577.9999868 magnetization
augmentation part 8.4756076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0997
2.7917 2.3045 1.4389 1.3018 1.1218 1.1218 0.9063 0.9063 0.8378 0.8378
0.7112 0.7112 0.4486 0.4894 0.5667
free energy = -0.784014885408E+03 energy without entropy= -0.784123434377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 17) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.3170157E-04 (-0.4128027E-06)
number of electron 577.9999868 magnetization
augmentation part 8.4758327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
3.0988 2.5994 1.4761 1.4761 0.9477 0.9477 1.0628 1.0628 0.7997 0.7997
0.7998 0.7180 0.7180 0.4486 0.4856 0.5340
free energy = -0.784014917110E+03 energy without entropy= -0.784123448302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 18) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.2369734E-04 (-0.3853783E-06)
number of electron 577.9999868 magnetization
augmentation part 8.4759458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
3.1420 2.6008 1.4902 1.4902 0.9810 0.9810 0.9684 0.9684 0.8435 0.8435
0.8057 0.8057 0.7191 0.7191 0.4477 0.4814 0.4805
free energy = -0.784014940807E+03 energy without entropy= -0.784123483554E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 19) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7737421E-05 (-0.2660995E-06)
number of electron 577.9999868 magnetization
augmentation part 8.4759458 magnetization
free energy = -0.784014948545E+03 energy without entropy= -0.784123489033E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6671 2 -92.5951 3 -91.0901 4 -91.0318 5 -91.3267
6 -93.1552 7 -91.1688 8 -92.7659 9 -91.1395 10 -91.0598
11 -91.4122 12 -92.6476 13 -91.1320 14 -93.0262 15 -90.9684
16 -91.0496 17 -91.3725 18 -92.2722 19 -91.1901 20 -92.7650
21 -91.0550 22 -90.9029 23 -91.0770 24 -91.1643 25 -91.0981
26 -91.5107 27 -90.9680 28 -92.8201 29 -91.1724 30 -92.9458
31 -91.0897 32 -91.1626 33 -91.6906 34 -90.9146 35 -91.3195
36 -92.6389 37 -91.1456 38 -92.8281 39 -91.1983 40 -91.0040
41 -91.2844 42 -90.9748 43 -91.2426 44 -92.7299 45 -91.2326
46 -92.6116 47 -91.1485 48 -91.0524 49 -91.2501 50 -91.0145
51 -91.2955 52 -93.1066 53 -91.1818 54 -92.7308 55 -91.1093
56 -91.3101 57 -91.2247 58 -91.2624 59 -91.1955 60 -91.3503
61 -91.1906 62 -91.2947 63 -91.1589 64 -91.2543 65 -79.4019
66 -77.9063 67 -79.3246 68 -78.8337 69 -79.6102 70 -77.5212
71 -79.4578 72 -79.2221 73 -79.4125 74 -79.2767 75 -77.9993
76 -78.8926 77 -79.5727 78 -79.2901 79 -77.8039 80 -79.0625
81 -77.5283 82 -78.3716 83 -78.5389 84 -78.6836 85 -78.9673
86 -78.8609 87 -78.6435 88 -78.5781 89 -77.6700 90 -79.8229
91 -78.7199 92 -78.9370 93 -78.3747 94 -80.4236 95 -78.3553
96 -78.6495 97 -79.4361 98 -79.1327 99 -79.3230 100 -78.3682
101 -78.3523 102 -83.4385 103 -82.7428 104 -83.5869 105 -82.9898
106 -83.4463 107 -82.9650 108 -82.6728 109 -82.6096 110 -82.6904
111 -82.6983 112 -82.8193 113 -82.4053 114 -83.0192 115 -83.2678
116 -82.8698 117 -83.4548 118 -83.7279 119 -82.7626 120 -83.1241
121 -82.9822 122 -83.0832 123 -82.9328 124 -82.7143 125 -83.2044
126 -55.5147 127 -56.3566 128 -57.8949 129 -56.2066 130 -39.0434
131 -39.0272 132 -39.0610 133 -39.6723 134 -39.7982 135 -39.9273
136 -39.8016 137 -38.9231 138 -39.0240 139 -39.7179 140 -39.2236
141 -39.4729
E-fermi : -2.0328 XC(G=0): -3.2231 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3579 2.00000
2 -23.8740 2.00000
3 -23.6459 2.00000
4 -23.6248 2.00000
5 -23.5543 2.00000
6 -23.4922 2.00000
7 -23.3933 2.00000
8 -23.2829 2.00000
9 -23.2718 2.00000
10 -23.2401 2.00000
11 -23.2098 2.00000
12 -23.0526 2.00000
13 -22.9653 2.00000
14 -22.8930 2.00000
15 -22.8489 2.00000
16 -22.6816 2.00000
17 -22.6093 2.00000
18 -22.4061 2.00000
19 -22.2907 2.00000
20 -22.2595 2.00000
21 -22.2247 2.00000
22 -22.1186 2.00000
23 -22.0470 2.00000
24 -21.9425 2.00000
25 -21.9118 2.00000
26 -21.8378 2.00000
27 -21.7365 2.00000
28 -21.6856 2.00000
29 -21.5808 2.00000
30 -21.5022 2.00000
31 -21.4467 2.00000
32 -21.3024 2.00000
33 -21.2964 2.00000
34 -21.1892 2.00000
35 -21.0147 2.00000
36 -20.8870 2.00000
37 -20.8341 2.00000
38 -16.9662 2.00000
39 -14.9059 2.00000
40 -14.4282 2.00000
41 -13.2633 2.00000
42 -13.0729 2.00000
43 -13.0115 2.00000
44 -12.7132 2.00000
45 -12.6339 2.00000
46 -12.5562 2.00000
47 -12.5335 2.00000
48 -12.4746 2.00000
49 -12.4460 2.00000
50 -12.3589 2.00000
51 -12.3147 2.00000
52 -12.2188 2.00000
53 -12.1850 2.00000
54 -12.1372 2.00000
55 -11.9711 2.00000
56 -11.8527 2.00000
57 -11.7812 2.00000
58 -11.7398 2.00000
59 -11.6484 2.00000
60 -11.6237 2.00000
61 -11.5180 2.00000
62 -11.4668 2.00000
63 -11.4506 2.00000
64 -11.4185 2.00000
65 -11.3100 2.00000
66 -11.2560 2.00000
67 -11.1888 2.00000
68 -11.1636 2.00000
69 -11.1293 2.00000
70 -11.0471 2.00000
71 -11.0123 2.00000
72 -10.9893 2.00000
73 -10.9617 2.00000
74 -10.8580 2.00000
75 -10.6639 2.00000
76 -10.5644 2.00000
77 -10.5155 2.00000
78 -10.4545 2.00000
79 -10.4367 2.00000
80 -10.3892 2.00000
81 -10.3001 2.00000
82 -10.2507 2.00000
83 -10.1739 2.00000
84 -10.1502 2.00000
85 -10.0774 2.00000
86 -10.0329 2.00000
87 -10.0039 2.00000
88 -9.9254 2.00000
89 -9.8839 2.00000
90 -9.8443 2.00000
91 -9.8176 2.00000
92 -9.7712 2.00000
93 -9.7101 2.00000
94 -9.6931 2.00000
95 -9.6824 2.00000
96 -9.6610 2.00000
97 -9.5900 2.00000
98 -9.5795 2.00000
99 -9.5605 2.00000
100 -9.4907 2.00000
101 -9.4615 2.00000
102 -9.4212 2.00000
103 -9.3901 2.00000
104 -9.3598 2.00000
105 -9.2787 2.00000
106 -9.2257 2.00000
107 -9.2055 2.00000
108 -9.1576 2.00000
109 -9.1503 2.00000
110 -9.0849 2.00000
111 -9.0336 2.00000
112 -8.9731 2.00000
113 -8.9286 2.00000
114 -8.9211 2.00000
115 -8.8920 2.00000
116 -8.8669 2.00000
117 -8.8144 2.00000
118 -8.7587 2.00000
119 -8.7442 2.00000
120 -8.7079 2.00000
121 -8.6161 2.00000
122 -8.5896 2.00000
123 -8.5689 2.00000
124 -8.5301 2.00000
125 -8.5092 2.00000
126 -8.4931 2.00000
127 -8.4292 2.00000
128 -8.4059 2.00000
129 -8.3946 2.00000
130 -8.3463 2.00000
131 -8.3045 2.00000
132 -8.2807 2.00000
133 -8.2284 2.00000
134 -8.1823 2.00000
135 -8.1673 2.00000
136 -8.1157 2.00000
137 -8.1000 2.00000
138 -8.0607 2.00000
139 -8.0032 2.00000
140 -7.9906 2.00000
141 -7.9669 2.00000
142 -7.9301 2.00000
143 -7.9158 2.00000
144 -7.8973 2.00000
145 -7.8455 2.00000
146 -7.7890 2.00000
147 -7.7551 2.00000
148 -7.7186 2.00000
149 -7.6754 2.00000
150 -7.6370 2.00000
151 -7.5441 2.00000
152 -7.5083 2.00000
153 -7.4909 2.00000
154 -7.4652 2.00000
155 -7.4334 2.00000
156 -7.4250 2.00000
157 -7.3574 2.00000
158 -7.3250 2.00000
159 -7.3062 2.00000
160 -7.2276 2.00000
161 -7.2114 2.00000
162 -7.1853 2.00000
163 -7.1514 2.00000
164 -7.1306 2.00000
165 -7.0995 2.00000
166 -7.0827 2.00000
167 -7.0734 2.00000
168 -7.0568 2.00000
169 -7.0158 2.00000
170 -6.9866 2.00000
171 -6.9813 2.00000
172 -6.9406 2.00000
173 -6.9006 2.00000
174 -6.8554 2.00000
175 -6.8477 2.00000
176 -6.8322 2.00000
177 -6.8247 2.00000
178 -6.7986 2.00000
179 -6.7300 2.00000
180 -6.6877 2.00000
181 -6.6379 2.00000
182 -6.6070 2.00000
183 -6.5689 2.00000
184 -6.5585 2.00000
185 -6.5092 2.00000
186 -6.4970 2.00000
187 -6.4676 2.00000
188 -6.4252 2.00000
189 -6.3972 2.00000
190 -6.3657 2.00000
191 -6.3263 2.00000
192 -6.2947 2.00000
193 -6.2637 2.00000
194 -6.2471 2.00000
195 -6.2390 2.00000
196 -6.1648 2.00000
197 -6.1111 2.00000
198 -6.1031 2.00000
199 -6.0828 2.00000
200 -6.0576 2.00000
201 -6.0462 2.00000
202 -6.0079 2.00000
203 -5.9774 2.00000
204 -5.9509 2.00000
205 -5.9339 2.00000
206 -5.9019 2.00000
207 -5.8559 2.00000
208 -5.8218 2.00000
209 -5.7815 2.00000
210 -5.7647 2.00000
211 -5.7431 2.00000
212 -5.6902 2.00000
213 -5.6777 2.00000
214 -5.6408 2.00000
215 -5.6150 2.00000
216 -5.5815 2.00000
217 -5.5504 2.00000
218 -5.5445 2.00000
219 -5.4759 2.00000
220 -5.4636 2.00000
221 -5.3974 2.00000
222 -5.3295 2.00000
223 -5.2876 2.00000
224 -5.2243 2.00000
225 -5.1214 2.00000
226 -5.0829 2.00000
227 -4.9812 2.00000
228 -4.8888 2.00000
229 -4.8564 2.00000
230 -4.7508 2.00000
231 -4.7491 2.00000
232 -4.7242 2.00000
233 -4.7076 2.00000
234 -4.5796 2.00000
235 -4.5301 2.00000
236 -4.5062 2.00000
237 -4.4708 2.00000
238 -4.4593 2.00000
239 -4.4407 2.00000
240 -4.3968 2.00000
241 -4.3691 2.00000
242 -4.3666 2.00000
243 -4.3292 2.00000
244 -4.2672 2.00000
245 -4.1929 2.00000
246 -4.1897 2.00000
247 -4.1736 2.00000
248 -4.1353 2.00000
249 -4.1031 2.00000
250 -4.0284 2.00000
251 -3.9890 2.00000
252 -3.9169 2.00000
253 -3.8395 2.00000
254 -3.7845 2.00000
255 -3.7168 2.00000
256 -3.6969 2.00000
257 -3.6882 2.00000
258 -3.6694 2.00000
259 -3.5688 2.00000
260 -3.4694 2.00000
261 -3.3460 2.00000
262 -3.2830 2.00000
263 -3.2610 2.00000
264 -3.1936 2.00000
265 -3.0758 2.00000
266 -3.0213 2.00000
267 -2.9883 2.00000
268 -2.8641 2.00000
269 -2.8456 2.00000
270 -2.7767 2.00000
271 -2.7541 2.00000
272 -2.6990 2.00003
273 -2.6780 2.00005
274 -2.6528 2.00011
275 -2.6371 2.00017
276 -2.5976 2.00048
277 -2.5582 2.00129
278 -2.5115 2.00368
279 -2.4366 2.01502
280 -2.4316 2.01629
281 -2.4099 2.02273
282 -2.3996 2.02632
283 -2.3532 2.04596
284 -2.3333 2.05509
285 -2.3077 2.06531
286 -2.2147 2.02609
287 -2.1181 1.65420
288 -2.0839 1.41756
289 -2.0307 0.98225
290 -2.0136 0.83864
291 -1.9604 0.42947
292 -1.9060 0.13077
293 -1.7768 -0.07004
294 -1.6812 -0.03221
295 -1.6267 -0.01447
296 -1.5982 -0.00880
297 -1.5312 -0.00223
298 -1.4439 -0.00025
299 -1.3626 -0.00002
300 -1.3090 -0.00000
301 -1.2969 -0.00000
302 -1.2219 -0.00000
303 -1.1777 -0.00000
304 -1.0931 -0.00000
305 -1.0332 -0.00000
306 -0.9898 -0.00000
307 -0.9364 -0.00000
308 -0.8621 -0.00000
309 -0.8286 -0.00000
310 -0.7669 -0.00000
311 -0.7339 -0.00000
312 -0.6760 -0.00000
313 -0.6579 -0.00000
314 -0.6163 -0.00000
315 -0.5678 -0.00000
316 -0.4200 -0.00000
317 -0.4052 -0.00000
318 -0.3629 -0.00000
319 -0.3061 -0.00000
320 -0.2675 -0.00000
321 -0.2102 -0.00000
322 -0.1767 -0.00000
323 -0.1415 -0.00000
324 -0.1103 -0.00000
325 -0.0214 -0.00000
326 0.0160 -0.00000
327 0.0603 -0.00000
328 0.1002 -0.00000
329 0.1216 -0.00000
330 0.1506 -0.00000
331 0.2290 -0.00000
332 0.2851 -0.00000
333 0.3221 -0.00000
334 0.3921 -0.00000
335 0.4020 -0.00000
336 0.4283 -0.00000
337 0.4895 -0.00000
338 0.4985 -0.00000
339 0.5350 -0.00000
340 0.5896 -0.00000
341 0.6424 -0.00000
342 0.6682 -0.00000
343 0.6821 -0.00000
344 0.7333 -0.00000
345 0.7629 -0.00000
346 0.7909 -0.00000
347 0.8024 -0.00000
348 0.8580 -0.00000
349 0.8791 -0.00000
350 0.9717 -0.00000
351 0.9776 -0.00000
352 0.9889 -0.00000
353 1.0186 -0.00000
354 1.0746 -0.00000
355 1.1243 -0.00000
356 1.1492 -0.00000
357 1.1781 -0.00000
358 1.2088 -0.00000
359 1.2502 -0.00000
360 1.3106 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3577 2.00000
2 -23.8738 2.00000
3 -23.6388 2.00000
4 -23.6296 2.00000
5 -23.5502 2.00000
6 -23.5111 2.00000
7 -23.3876 2.00000
8 -23.2828 2.00000
9 -23.2634 2.00000
10 -23.2468 2.00000
11 -23.1951 2.00000
12 -23.0607 2.00000
13 -22.9670 2.00000
14 -22.8922 2.00000
15 -22.8495 2.00000
16 -22.6807 2.00000
17 -22.6091 2.00000
18 -22.4131 2.00000
19 -22.2940 2.00000
20 -22.2532 2.00000
21 -22.2164 2.00000
22 -22.1215 2.00000
23 -22.0476 2.00000
24 -21.9442 2.00000
25 -21.9118 2.00000
26 -21.8377 2.00000
27 -21.7410 2.00000
28 -21.6854 2.00000
29 -21.5765 2.00000
30 -21.5021 2.00000
31 -21.4467 2.00000
32 -21.3023 2.00000
33 -21.2965 2.00000
34 -21.1893 2.00000
35 -21.0146 2.00000
36 -20.8870 2.00000
37 -20.8341 2.00000
38 -16.9662 2.00000
39 -14.9059 2.00000
40 -14.4282 2.00000
41 -13.1924 2.00000
42 -13.0525 2.00000
43 -12.9480 2.00000
44 -12.8785 2.00000
45 -12.8257 2.00000
46 -12.6642 2.00000
47 -12.5843 2.00000
48 -12.4768 2.00000
49 -12.3828 2.00000
50 -12.2813 2.00000
51 -12.2093 2.00000
52 -12.1581 2.00000
53 -12.0444 2.00000
54 -12.0281 2.00000
55 -11.9550 2.00000
56 -11.8085 2.00000
57 -11.7641 2.00000
58 -11.7416 2.00000
59 -11.6700 2.00000
60 -11.6339 2.00000
61 -11.5529 2.00000
62 -11.5134 2.00000
63 -11.4624 2.00000
64 -11.4229 2.00000
65 -11.3446 2.00000
66 -11.2822 2.00000
67 -11.2654 2.00000
68 -11.2202 2.00000
69 -11.1551 2.00000
70 -11.1418 2.00000
71 -11.0779 2.00000
72 -10.9749 2.00000
73 -10.8349 2.00000
74 -10.6721 2.00000
75 -10.6301 2.00000
76 -10.5830 2.00000
77 -10.5144 2.00000
78 -10.4525 2.00000
79 -10.4289 2.00000
80 -10.3954 2.00000
81 -10.2579 2.00000
82 -10.2136 2.00000
83 -10.1844 2.00000
84 -10.1446 2.00000
85 -10.1155 2.00000
86 -10.0535 2.00000
87 -10.0216 2.00000
88 -9.9552 2.00000
89 -9.9145 2.00000
90 -9.8855 2.00000
91 -9.8569 2.00000
92 -9.8311 2.00000
93 -9.7785 2.00000
94 -9.7203 2.00000
95 -9.6879 2.00000
96 -9.6719 2.00000
97 -9.6242 2.00000
98 -9.5898 2.00000
99 -9.5448 2.00000
100 -9.5026 2.00000
101 -9.4910 2.00000
102 -9.4753 2.00000
103 -9.3916 2.00000
104 -9.3392 2.00000
105 -9.2613 2.00000
106 -9.2349 2.00000
107 -9.1745 2.00000
108 -9.1625 2.00000
109 -9.1163 2.00000
110 -9.0806 2.00000
111 -9.0585 2.00000
112 -9.0134 2.00000
113 -8.9730 2.00000
114 -8.9308 2.00000
115 -8.9147 2.00000
116 -8.8653 2.00000
117 -8.7963 2.00000
118 -8.7387 2.00000
119 -8.6885 2.00000
120 -8.6796 2.00000
121 -8.6363 2.00000
122 -8.6038 2.00000
123 -8.5714 2.00000
124 -8.5531 2.00000
125 -8.4945 2.00000
126 -8.4343 2.00000
127 -8.4040 2.00000
128 -8.3710 2.00000
129 -8.3504 2.00000
130 -8.2903 2.00000
131 -8.2648 2.00000
132 -8.2340 2.00000
133 -8.1712 2.00000
134 -8.1421 2.00000
135 -8.1199 2.00000
136 -8.0970 2.00000
137 -8.0484 2.00000
138 -8.0297 2.00000
139 -7.9881 2.00000
140 -7.9750 2.00000
141 -7.9504 2.00000
142 -7.9022 2.00000
143 -7.8599 2.00000
144 -7.8193 2.00000
145 -7.8077 2.00000
146 -7.7550 2.00000
147 -7.7327 2.00000
148 -7.6949 2.00000
149 -7.6494 2.00000
150 -7.5854 2.00000
151 -7.5477 2.00000
152 -7.5358 2.00000
153 -7.4785 2.00000
154 -7.4557 2.00000
155 -7.4368 2.00000
156 -7.4174 2.00000
157 -7.3503 2.00000
158 -7.3360 2.00000
159 -7.3032 2.00000
160 -7.2791 2.00000
161 -7.2544 2.00000
162 -7.2160 2.00000
163 -7.2079 2.00000
164 -7.1791 2.00000
165 -7.1442 2.00000
166 -7.1155 2.00000
167 -7.0956 2.00000
168 -7.0648 2.00000
169 -7.0518 2.00000
170 -7.0130 2.00000
171 -6.9673 2.00000
172 -6.9388 2.00000
173 -6.8756 2.00000
174 -6.8479 2.00000
175 -6.8453 2.00000
176 -6.8322 2.00000
177 -6.8247 2.00000
178 -6.8157 2.00000
179 -6.7730 2.00000
180 -6.7311 2.00000
181 -6.6923 2.00000
182 -6.6538 2.00000
183 -6.6129 2.00000
184 -6.5847 2.00000
185 -6.5560 2.00000
186 -6.5115 2.00000
187 -6.4950 2.00000
188 -6.4790 2.00000
189 -6.4474 2.00000
190 -6.4241 2.00000
191 -6.3601 2.00000
192 -6.3360 2.00000
193 -6.3046 2.00000
194 -6.2469 2.00000
195 -6.2242 2.00000
196 -6.2065 2.00000
197 -6.1501 2.00000
198 -6.1312 2.00000
199 -6.1122 2.00000
200 -6.0972 2.00000
201 -6.0487 2.00000
202 -6.0126 2.00000
203 -5.9656 2.00000
204 -5.9402 2.00000
205 -5.8876 2.00000
206 -5.8565 2.00000
207 -5.8070 2.00000
208 -5.7894 2.00000
209 -5.7681 2.00000
210 -5.7482 2.00000
211 -5.7101 2.00000
212 -5.6506 2.00000
213 -5.6272 2.00000
214 -5.6072 2.00000
215 -5.5903 2.00000
216 -5.5557 2.00000
217 -5.5256 2.00000
218 -5.4937 2.00000
219 -5.4535 2.00000
220 -5.4018 2.00000
221 -5.3451 2.00000
222 -5.2749 2.00000
223 -5.1864 2.00000
224 -5.1431 2.00000
225 -5.0914 2.00000
226 -5.0682 2.00000
227 -5.0295 2.00000
228 -4.9960 2.00000
229 -4.9622 2.00000
230 -4.8944 2.00000
231 -4.8621 2.00000
232 -4.8123 2.00000
233 -4.7706 2.00000
234 -4.7001 2.00000
235 -4.6624 2.00000
236 -4.6557 2.00000
237 -4.6143 2.00000
238 -4.5695 2.00000
239 -4.5061 2.00000
240 -4.4800 2.00000
241 -4.4323 2.00000
242 -4.3494 2.00000
243 -4.2675 2.00000
244 -4.2214 2.00000
245 -4.1461 2.00000
246 -4.1191 2.00000
247 -3.9983 2.00000
248 -3.9815 2.00000
249 -3.9475 2.00000
250 -3.9024 2.00000
251 -3.8613 2.00000
252 -3.8246 2.00000
253 -3.7794 2.00000
254 -3.7630 2.00000
255 -3.6978 2.00000
256 -3.6516 2.00000
257 -3.5985 2.00000
258 -3.5224 2.00000
259 -3.4739 2.00000
260 -3.4315 2.00000
261 -3.3623 2.00000
262 -3.3002 2.00000
263 -3.2673 2.00000
264 -3.2253 2.00000
265 -3.1832 2.00000
266 -3.0686 2.00000
267 -2.9420 2.00000
268 -2.9135 2.00000
269 -2.8907 2.00000
270 -2.8508 2.00000
271 -2.8145 2.00000
272 -2.7521 2.00000
273 -2.7031 2.00002
274 -2.6255 2.00023
275 -2.6034 2.00041
276 -2.5597 2.00124
277 -2.5057 2.00415
278 -2.4967 2.00500
279 -2.4708 2.00825
280 -2.4267 2.01763
281 -2.3928 2.02888
282 -2.3372 2.05331
283 -2.3140 2.06309
284 -2.2508 2.06426
285 -2.2298 2.04704
286 -2.2066 2.01135
287 -2.1786 1.93919
288 -2.1235 1.68696
289 -2.0981 1.52159
290 -1.9976 0.70682
291 -1.9035 0.12045
292 -1.8260 -0.05658
293 -1.8084 -0.06719
294 -1.7550 -0.06432
295 -1.6909 -0.03629
296 -1.6274 -0.01463
297 -1.5705 -0.00516
298 -1.5025 -0.00115
299 -1.4730 -0.00055
300 -1.4081 -0.00009
301 -1.3740 -0.00003
302 -1.2352 -0.00000
303 -1.1963 -0.00000
304 -1.0924 -0.00000
305 -1.0507 -0.00000
306 -0.9864 -0.00000
307 -0.9404 -0.00000
308 -0.8637 -0.00000
309 -0.8146 -0.00000
310 -0.7882 -0.00000
311 -0.6997 -0.00000
312 -0.6751 -0.00000
313 -0.5530 -0.00000
314 -0.5294 -0.00000
315 -0.4963 -0.00000
316 -0.4399 -0.00000
317 -0.3706 -0.00000
318 -0.3151 -0.00000
319 -0.2561 -0.00000
320 -0.2298 -0.00000
321 -0.1717 -0.00000
322 -0.1241 -0.00000
323 -0.0870 -0.00000
324 -0.0370 -0.00000
325 0.0011 -0.00000
326 0.0392 -0.00000
327 0.0743 -0.00000
328 0.1009 -0.00000
329 0.1396 -0.00000
330 0.1753 -0.00000
331 0.2109 -0.00000
332 0.2812 -0.00000
333 0.3027 -0.00000
334 0.3247 -0.00000
335 0.3981 -0.00000
336 0.4200 -0.00000
337 0.4556 -0.00000
338 0.4950 -0.00000
339 0.5361 -0.00000
340 0.5702 -0.00000
341 0.6226 -0.00000
342 0.6539 -0.00000
343 0.7013 -0.00000
344 0.7376 -0.00000
345 0.7650 -0.00000
346 0.7987 -0.00000
347 0.8307 -0.00000
348 0.9368 -0.00000
349 0.9758 -0.00000
350 0.9938 -0.00000
351 1.0125 -0.00000
352 1.0598 -0.00000
353 1.0688 -0.00000
354 1.0821 -0.00000
355 1.1335 -0.00000
356 1.1471 -0.00000
357 1.1823 -0.00000
358 1.2080 -0.00000
359 1.2571 -0.00000
360 1.2762 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3579 2.00000
2 -23.8740 2.00000
3 -23.6456 2.00000
4 -23.6259 2.00000
5 -23.5542 2.00000
6 -23.4916 2.00000
7 -23.3896 2.00000
8 -23.2954 2.00000
9 -23.2674 2.00000
10 -23.2409 2.00000
11 -23.2024 2.00000
12 -23.0572 2.00000
13 -22.9671 2.00000
14 -22.8801 2.00000
15 -22.8573 2.00000
16 -22.6818 2.00000
17 -22.6094 2.00000
18 -22.4067 2.00000
19 -22.2894 2.00000
20 -22.2597 2.00000
21 -22.2257 2.00000
22 -22.1181 2.00000
23 -22.0469 2.00000
24 -21.9432 2.00000
25 -21.9113 2.00000
26 -21.8378 2.00000
27 -21.7364 2.00000
28 -21.6856 2.00000
29 -21.5809 2.00000
30 -21.5022 2.00000
31 -21.4466 2.00000
32 -21.3023 2.00000
33 -21.2964 2.00000
34 -21.1892 2.00000
35 -21.0147 2.00000
36 -20.8870 2.00000
37 -20.8341 2.00000
38 -16.9663 2.00000
39 -14.9059 2.00000
40 -14.4282 2.00000
41 -13.2520 2.00000
42 -13.1244 2.00000
43 -12.9571 2.00000
44 -12.7376 2.00000
45 -12.6197 2.00000
46 -12.5560 2.00000
47 -12.5354 2.00000
48 -12.4779 2.00000
49 -12.4148 2.00000
50 -12.3630 2.00000
51 -12.3191 2.00000
52 -12.2814 2.00000
53 -12.2143 2.00000
54 -12.0981 2.00000
55 -11.9139 2.00000
56 -11.8030 2.00000
57 -11.7844 2.00000
58 -11.7300 2.00000
59 -11.6849 2.00000
60 -11.6207 2.00000
61 -11.5965 2.00000
62 -11.4692 2.00000
63 -11.4424 2.00000
64 -11.4049 2.00000
65 -11.3136 2.00000
66 -11.2945 2.00000
67 -11.2022 2.00000
68 -11.1700 2.00000
69 -11.1221 2.00000
70 -11.0828 2.00000
71 -11.0296 2.00000
72 -10.9489 2.00000
73 -10.9289 2.00000
74 -10.7194 2.00000
75 -10.6657 2.00000
76 -10.5594 2.00000
77 -10.5123 2.00000
78 -10.4615 2.00000
79 -10.4468 2.00000
80 -10.3839 2.00000
81 -10.3219 2.00000
82 -10.2663 2.00000
83 -10.2126 2.00000
84 -10.1765 2.00000
85 -10.0745 2.00000
86 -10.0462 2.00000
87 -10.0102 2.00000
88 -9.9373 2.00000
89 -9.9172 2.00000
90 -9.8411 2.00000
91 -9.8325 2.00000
92 -9.7680 2.00000
93 -9.7242 2.00000
94 -9.7090 2.00000
95 -9.6690 2.00000
96 -9.6521 2.00000
97 -9.6017 2.00000
98 -9.5688 2.00000
99 -9.5040 2.00000
100 -9.4900 2.00000
101 -9.4497 2.00000
102 -9.4114 2.00000
103 -9.3890 2.00000
104 -9.3361 2.00000
105 -9.3002 2.00000
106 -9.2284 2.00000
107 -9.1864 2.00000
108 -9.1481 2.00000
109 -9.1053 2.00000
110 -9.0933 2.00000
111 -9.0471 2.00000
112 -8.9763 2.00000
113 -8.9463 2.00000
114 -8.9205 2.00000
115 -8.8806 2.00000
116 -8.8609 2.00000
117 -8.8256 2.00000
118 -8.7649 2.00000
119 -8.7235 2.00000
120 -8.6923 2.00000
121 -8.6158 2.00000
122 -8.5940 2.00000
123 -8.5742 2.00000
124 -8.5340 2.00000
125 -8.5235 2.00000
126 -8.4771 2.00000
127 -8.4566 2.00000
128 -8.4090 2.00000
129 -8.3831 2.00000
130 -8.3674 2.00000
131 -8.3184 2.00000
132 -8.2712 2.00000
133 -8.2178 2.00000
134 -8.2064 2.00000
135 -8.1653 2.00000
136 -8.1319 2.00000
137 -8.0983 2.00000
138 -8.0634 2.00000
139 -8.0206 2.00000
140 -8.0013 2.00000
141 -7.9627 2.00000
142 -7.9432 2.00000
143 -7.8793 2.00000
144 -7.8533 2.00000
145 -7.8369 2.00000
146 -7.7982 2.00000
147 -7.7645 2.00000
148 -7.7194 2.00000
149 -7.6636 2.00000
150 -7.6296 2.00000
151 -7.5733 2.00000
152 -7.5238 2.00000
153 -7.4756 2.00000
154 -7.4595 2.00000
155 -7.4438 2.00000
156 -7.3959 2.00000
157 -7.3418 2.00000
158 -7.3148 2.00000
159 -7.2929 2.00000
160 -7.2498 2.00000
161 -7.2129 2.00000
162 -7.1860 2.00000
163 -7.1587 2.00000
164 -7.1385 2.00000
165 -7.1084 2.00000
166 -7.0891 2.00000
167 -7.0739 2.00000
168 -7.0419 2.00000
169 -7.0300 2.00000
170 -6.9796 2.00000
171 -6.9574 2.00000
172 -6.9317 2.00000
173 -6.8713 2.00000
174 -6.8478 2.00000
175 -6.8438 2.00000
176 -6.8321 2.00000
177 -6.8247 2.00000
178 -6.8063 2.00000
179 -6.7449 2.00000
180 -6.6996 2.00000
181 -6.6619 2.00000
182 -6.6386 2.00000
183 -6.5887 2.00000
184 -6.5402 2.00000
185 -6.5202 2.00000
186 -6.4967 2.00000
187 -6.4825 2.00000
188 -6.4330 2.00000
189 -6.3892 2.00000
190 -6.3651 2.00000
191 -6.3258 2.00000
192 -6.2942 2.00000
193 -6.2818 2.00000
194 -6.2419 2.00000
195 -6.2093 2.00000
196 -6.1867 2.00000
197 -6.1349 2.00000
198 -6.1097 2.00000
199 -6.0808 2.00000
200 -6.0659 2.00000
201 -6.0455 2.00000
202 -6.0319 2.00000
203 -5.9906 2.00000
204 -5.9541 2.00000
205 -5.9381 2.00000
206 -5.8746 2.00000
207 -5.8630 2.00000
208 -5.8314 2.00000
209 -5.7995 2.00000
210 -5.7427 2.00000
211 -5.7397 2.00000
212 -5.6946 2.00000
213 -5.6514 2.00000
214 -5.6362 2.00000
215 -5.6193 2.00000
216 -5.5737 2.00000
217 -5.5557 2.00000
218 -5.5442 2.00000
219 -5.5144 2.00000
220 -5.4580 2.00000
221 -5.4430 2.00000
222 -5.3676 2.00000
223 -5.1913 2.00000
224 -5.0919 2.00000
225 -5.0750 2.00000
226 -5.0048 2.00000
227 -4.8829 2.00000
228 -4.8573 2.00000
229 -4.7951 2.00000
230 -4.7622 2.00000
231 -4.7247 2.00000
232 -4.6864 2.00000
233 -4.6742 2.00000
234 -4.6419 2.00000
235 -4.5718 2.00000
236 -4.5379 2.00000
237 -4.5090 2.00000
238 -4.4958 2.00000
239 -4.4628 2.00000
240 -4.4398 2.00000
241 -4.4095 2.00000
242 -4.3605 2.00000
243 -4.3334 2.00000
244 -4.2778 2.00000
245 -4.2564 2.00000
246 -4.2290 2.00000
247 -4.1825 2.00000
248 -4.1638 2.00000
249 -4.1326 2.00000
250 -4.0770 2.00000
251 -4.0299 2.00000
252 -3.9901 2.00000
253 -3.9237 2.00000
254 -3.8147 2.00000
255 -3.7133 2.00000
256 -3.6998 2.00000
257 -3.5802 2.00000
258 -3.5141 2.00000
259 -3.4797 2.00000
260 -3.4503 2.00000
261 -3.3538 2.00000
262 -3.2929 2.00000
263 -3.2698 2.00000
264 -3.2206 2.00000
265 -3.1731 2.00000
266 -2.9848 2.00000
267 -2.9193 2.00000
268 -2.8758 2.00000
269 -2.8212 2.00000
270 -2.7760 2.00000
271 -2.7470 2.00001
272 -2.6946 2.00003
273 -2.6729 2.00006
274 -2.6314 2.00019
275 -2.5982 2.00048
276 -2.5749 2.00086
277 -2.5255 2.00272
278 -2.5045 2.00426
279 -2.4811 2.00679
280 -2.4691 2.00852
281 -2.4281 2.01724
282 -2.4074 2.02357
283 -2.3719 2.03747
284 -2.3413 2.05144
285 -2.3208 2.06043
286 -2.2916 2.06957
287 -2.2662 2.06981
288 -2.1760 1.93068
289 -2.1436 1.79643
290 -1.8580 -0.01328
291 -1.8052 -0.06830
292 -1.7307 -0.05436
293 -1.7177 -0.04839
294 -1.6652 -0.02604
295 -1.6114 -0.01115
296 -1.5856 -0.00694
297 -1.5285 -0.00210
298 -1.4423 -0.00024
299 -1.3957 -0.00006
300 -1.3521 -0.00002
301 -1.2711 -0.00000
302 -1.2086 -0.00000
303 -1.1183 -0.00000
304 -1.0869 -0.00000
305 -1.0358 -0.00000
306 -0.9347 -0.00000
307 -0.9203 -0.00000
308 -0.8919 -0.00000
309 -0.8433 -0.00000
310 -0.7911 -0.00000
311 -0.7669 -0.00000
312 -0.7026 -0.00000
313 -0.6484 -0.00000
314 -0.6050 -0.00000
315 -0.5755 -0.00000
316 -0.5092 -0.00000
317 -0.4408 -0.00000
318 -0.3864 -0.00000
319 -0.3357 -0.00000
320 -0.2664 -0.00000
321 -0.2048 -0.00000
322 -0.1811 -0.00000
323 -0.1293 -0.00000
324 -0.0543 -0.00000
325 -0.0232 -0.00000
326 -0.0084 -0.00000
327 0.0705 -0.00000
328 0.1259 -0.00000
329 0.1717 -0.00000
330 0.2050 -0.00000
331 0.2420 -0.00000
332 0.2673 -0.00000
333 0.3206 -0.00000
334 0.3362 -0.00000
335 0.3547 -0.00000
336 0.3974 -0.00000
337 0.4355 -0.00000
338 0.4751 -0.00000
339 0.4934 -0.00000
340 0.5456 -0.00000
341 0.5985 -0.00000
342 0.6241 -0.00000
343 0.6754 -0.00000
344 0.7106 -0.00000
345 0.7515 -0.00000
346 0.8115 -0.00000
347 0.8522 -0.00000
348 0.8751 -0.00000
349 0.9652 -0.00000
350 0.9902 -0.00000
351 1.0061 -0.00000
352 1.0174 -0.00000
353 1.0715 -0.00000
354 1.1062 -0.00000
355 1.1513 -0.00000
356 1.1855 -0.00000
357 1.2008 -0.00000
358 1.2215 -0.00000
359 1.2626 -0.00000
360 1.2723 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3577 2.00000
2 -23.8737 2.00000
3 -23.6395 2.00000
4 -23.6288 2.00000
5 -23.5510 2.00000
6 -23.5118 2.00000
7 -23.3798 2.00000
8 -23.2911 2.00000
9 -23.2720 2.00000
10 -23.2407 2.00000
11 -23.1889 2.00000
12 -23.0646 2.00000
13 -22.9670 2.00000
14 -22.8836 2.00000
15 -22.8555 2.00000
16 -22.6810 2.00000
17 -22.6092 2.00000
18 -22.4132 2.00000
19 -22.2936 2.00000
20 -22.2533 2.00000
21 -22.2170 2.00000
22 -22.1210 2.00000
23 -22.0474 2.00000
24 -21.9450 2.00000
25 -21.9113 2.00000
26 -21.8377 2.00000
27 -21.7408 2.00000
28 -21.6854 2.00000
29 -21.5766 2.00000
30 -21.5021 2.00000
31 -21.4467 2.00000
32 -21.3023 2.00000
33 -21.2965 2.00000
34 -21.1893 2.00000
35 -21.0146 2.00000
36 -20.8870 2.00000
37 -20.8341 2.00000
38 -16.9662 2.00000
39 -14.9059 2.00000
40 -14.4282 2.00000
41 -13.1832 2.00000
42 -13.0668 2.00000
43 -12.9704 2.00000
44 -12.8802 2.00000
45 -12.7451 2.00000
46 -12.6963 2.00000
47 -12.6126 2.00000
48 -12.5054 2.00000
49 -12.3337 2.00000
50 -12.2689 2.00000
51 -12.2242 2.00000
52 -12.1567 2.00000
53 -12.0844 2.00000
54 -11.9836 2.00000
55 -11.9407 2.00000
56 -11.8361 2.00000
57 -11.7748 2.00000
58 -11.6942 2.00000
59 -11.6672 2.00000
60 -11.6361 2.00000
61 -11.5659 2.00000
62 -11.5373 2.00000
63 -11.4830 2.00000
64 -11.4493 2.00000
65 -11.3781 2.00000
66 -11.3573 2.00000
67 -11.2319 2.00000
68 -11.1808 2.00000
69 -11.1555 2.00000
70 -11.1079 2.00000
71 -10.9743 2.00000
72 -10.8986 2.00000
73 -10.8448 2.00000
74 -10.7846 2.00000
75 -10.6367 2.00000
76 -10.5758 2.00000
77 -10.5199 2.00000
78 -10.4607 2.00000
79 -10.4010 2.00000
80 -10.3712 2.00000
81 -10.2811 2.00000
82 -10.2453 2.00000
83 -10.1791 2.00000
84 -10.1537 2.00000
85 -10.1216 2.00000
86 -10.0649 2.00000
87 -10.0366 2.00000
88 -9.9531 2.00000
89 -9.9186 2.00000
90 -9.8984 2.00000
91 -9.8678 2.00000
92 -9.8194 2.00000
93 -9.7826 2.00000
94 -9.7106 2.00000
95 -9.6764 2.00000
96 -9.6504 2.00000
97 -9.6314 2.00000
98 -9.5877 2.00000
99 -9.5421 2.00000
100 -9.5172 2.00000
101 -9.4792 2.00000
102 -9.4367 2.00000
103 -9.3918 2.00000
104 -9.3647 2.00000
105 -9.2709 2.00000
106 -9.2107 2.00000
107 -9.1851 2.00000
108 -9.1570 2.00000
109 -9.1209 2.00000
110 -9.0702 2.00000
111 -9.0255 2.00000
112 -9.0011 2.00000
113 -8.9953 2.00000
114 -8.9499 2.00000
115 -8.9128 2.00000
116 -8.8777 2.00000
117 -8.7861 2.00000
118 -8.7475 2.00000
119 -8.7088 2.00000
120 -8.6549 2.00000
121 -8.6176 2.00000
122 -8.6005 2.00000
123 -8.5523 2.00000
124 -8.5325 2.00000
125 -8.4808 2.00000
126 -8.4591 2.00000
127 -8.4090 2.00000
128 -8.3943 2.00000
129 -8.3612 2.00000
130 -8.3071 2.00000
131 -8.2561 2.00000
132 -8.2278 2.00000
133 -8.1857 2.00000
134 -8.1591 2.00000
135 -8.1244 2.00000
136 -8.0978 2.00000
137 -8.0579 2.00000
138 -8.0337 2.00000
139 -7.9893 2.00000
140 -7.9797 2.00000
141 -7.9421 2.00000
142 -7.9022 2.00000
143 -7.8659 2.00000
144 -7.8150 2.00000
145 -7.7921 2.00000
146 -7.7464 2.00000
147 -7.7215 2.00000
148 -7.6555 2.00000
149 -7.6279 2.00000
150 -7.5919 2.00000
151 -7.5621 2.00000
152 -7.5446 2.00000
153 -7.4808 2.00000
154 -7.4615 2.00000
155 -7.4446 2.00000
156 -7.3991 2.00000
157 -7.3702 2.00000
158 -7.3387 2.00000
159 -7.3029 2.00000
160 -7.2923 2.00000
161 -7.2602 2.00000
162 -7.2292 2.00000
163 -7.1909 2.00000
164 -7.1764 2.00000
165 -7.1328 2.00000
166 -7.1099 2.00000
167 -7.0822 2.00000
168 -7.0537 2.00000
169 -7.0305 2.00000
170 -7.0072 2.00000
171 -6.9707 2.00000
172 -6.9306 2.00000
173 -6.8949 2.00000
174 -6.8488 2.00000
175 -6.8477 2.00000
176 -6.8322 2.00000
177 -6.8317 2.00000
178 -6.8246 2.00000
179 -6.7790 2.00000
180 -6.7473 2.00000
181 -6.7188 2.00000
182 -6.6771 2.00000
183 -6.6278 2.00000
184 -6.5682 2.00000
185 -6.5636 2.00000
186 -6.5224 2.00000
187 -6.4992 2.00000
188 -6.4698 2.00000
189 -6.4575 2.00000
190 -6.3956 2.00000
191 -6.3743 2.00000
192 -6.3273 2.00000
193 -6.2858 2.00000
194 -6.2504 2.00000
195 -6.2303 2.00000
196 -6.1914 2.00000
197 -6.1641 2.00000
198 -6.1304 2.00000
199 -6.1091 2.00000
200 -6.0840 2.00000
201 -6.0581 2.00000
202 -6.0244 2.00000
203 -5.9709 2.00000
204 -5.9432 2.00000
205 -5.8789 2.00000
206 -5.8619 2.00000
207 -5.8394 2.00000
208 -5.7944 2.00000
209 -5.7698 2.00000
210 -5.7323 2.00000
211 -5.7120 2.00000
212 -5.6880 2.00000
213 -5.6415 2.00000
214 -5.6112 2.00000
215 -5.5806 2.00000
216 -5.5534 2.00000
217 -5.5194 2.00000
218 -5.4959 2.00000
219 -5.4681 2.00000
220 -5.4210 2.00000
221 -5.3267 2.00000
222 -5.2208 2.00000
223 -5.1556 2.00000
224 -5.1170 2.00000
225 -5.1105 2.00000
226 -5.0598 2.00000
227 -5.0003 2.00000
228 -4.9536 2.00000
229 -4.9127 2.00000
230 -4.8620 2.00000
231 -4.7990 2.00000
232 -4.7775 2.00000
233 -4.7552 2.00000
234 -4.7198 2.00000
235 -4.6825 2.00000
236 -4.6326 2.00000
237 -4.5945 2.00000
238 -4.5368 2.00000
239 -4.5111 2.00000
240 -4.4222 2.00000
241 -4.3836 2.00000
242 -4.3659 2.00000
243 -4.3417 2.00000
244 -4.2389 2.00000
245 -4.1966 2.00000
246 -4.1679 2.00000
247 -4.1300 2.00000
248 -4.0859 2.00000
249 -4.0473 2.00000
250 -3.9769 2.00000
251 -3.9247 2.00000
252 -3.8573 2.00000
253 -3.8068 2.00000
254 -3.7234 2.00000
255 -3.6808 2.00000
256 -3.6164 2.00000
257 -3.5534 2.00000
258 -3.4942 2.00000
259 -3.4178 2.00000
260 -3.3553 2.00000
261 -3.3349 2.00000
262 -3.2827 2.00000
263 -3.2553 2.00000
264 -3.2161 2.00000
265 -3.1898 2.00000
266 -3.0734 2.00000
267 -2.9681 2.00000
268 -2.9497 2.00000
269 -2.8989 2.00000
270 -2.8546 2.00000
271 -2.7737 2.00000
272 -2.6883 2.00004
273 -2.6799 2.00005
274 -2.6473 2.00012
275 -2.6075 2.00037
276 -2.5356 2.00218
277 -2.5309 2.00241
278 -2.5079 2.00397
279 -2.4630 2.00952
280 -2.4510 2.01179
281 -2.4035 2.02492
282 -2.3497 2.04758
283 -2.3289 2.05701
284 -2.3098 2.06460
285 -2.2506 2.06412
286 -2.1954 1.98649
287 -2.1624 1.88071
288 -2.1278 1.71188
289 -2.0767 1.36149
290 -2.0285 0.96399
291 -1.9739 0.52463
292 -1.8305 -0.05254
293 -1.7737 -0.06952
294 -1.7151 -0.04721
295 -1.6477 -0.02020
296 -1.5707 -0.00518
297 -1.5165 -0.00160
298 -1.4583 -0.00037
299 -1.4260 -0.00015
300 -1.3722 -0.00003
301 -1.3046 -0.00000
302 -1.2664 -0.00000
303 -1.2081 -0.00000
304 -1.1066 -0.00000
305 -1.0548 -0.00000
306 -1.0002 -0.00000
307 -0.9326 -0.00000
308 -0.8840 -0.00000
309 -0.8067 -0.00000
310 -0.7863 -0.00000
311 -0.7370 -0.00000
312 -0.6725 -0.00000
313 -0.5847 -0.00000
314 -0.5354 -0.00000
315 -0.4740 -0.00000
316 -0.4635 -0.00000
317 -0.4080 -0.00000
318 -0.3289 -0.00000
319 -0.2926 -0.00000
320 -0.2445 -0.00000
321 -0.1811 -0.00000
322 -0.1293 -0.00000
323 -0.0892 -0.00000
324 -0.0393 -0.00000
325 -0.0001 -0.00000
326 0.0479 -0.00000
327 0.0826 -0.00000
328 0.1291 -0.00000
329 0.1783 -0.00000
330 0.2063 -0.00000
331 0.2365 -0.00000
332 0.2989 -0.00000
333 0.3339 -0.00000
334 0.3752 -0.00000
335 0.4132 -0.00000
336 0.4417 -0.00000
337 0.4796 -0.00000
338 0.5068 -0.00000
339 0.5369 -0.00000
340 0.5748 -0.00000
341 0.5923 -0.00000
342 0.6161 -0.00000
343 0.6724 -0.00000
344 0.6865 -0.00000
345 0.7130 -0.00000
346 0.7585 -0.00000
347 0.8065 -0.00000
348 0.8482 -0.00000
349 0.8845 -0.00000
350 0.9346 -0.00000
351 0.9629 -0.00000
352 0.9898 -0.00000
353 1.0227 -0.00000
354 1.0607 -0.00000
355 1.1050 -0.00000
356 1.1574 -0.00000
357 1.1734 -0.00000
358 1.2122 -0.00000
359 1.2295 -0.00000
360 1.2866 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3577 2.00000
2 -23.8738 2.00000
3 -23.6367 2.00000
4 -23.6321 2.00000
5 -23.5508 2.00000
6 -23.5110 2.00000
7 -23.3825 2.00000
8 -23.2889 2.00000
9 -23.2687 2.00000
10 -23.2428 2.00000
11 -23.1901 2.00000
12 -23.0658 2.00000
13 -22.9667 2.00000
14 -22.8778 2.00000
15 -22.8608 2.00000
16 -22.6809 2.00000
17 -22.6093 2.00000
18 -22.4128 2.00000
19 -22.2947 2.00000
20 -22.2532 2.00000
21 -22.2165 2.00000
22 -22.1210 2.00000
23 -22.0475 2.00000
24 -21.9450 2.00000
25 -21.9113 2.00000
26 -21.8377 2.00000
27 -21.7409 2.00000
28 -21.6854 2.00000
29 -21.5766 2.00000
30 -21.5021 2.00000
31 -21.4467 2.00000
32 -21.3023 2.00000
33 -21.2965 2.00000
34 -21.1893 2.00000
35 -21.0146 2.00000
36 -20.8870 2.00000
37 -20.8341 2.00000
38 -16.9662 2.00000
39 -14.9059 2.00000
40 -14.4282 2.00000
41 -13.1925 2.00000
42 -13.0322 2.00000
43 -12.9705 2.00000
44 -12.8955 2.00000
45 -12.8198 2.00000
46 -12.6730 2.00000
47 -12.5327 2.00000
48 -12.4868 2.00000
49 -12.3849 2.00000
50 -12.2778 2.00000
51 -12.2252 2.00000
52 -12.1958 2.00000
53 -12.0536 2.00000
54 -11.9602 2.00000
55 -11.9076 2.00000
56 -11.8529 2.00000
57 -11.8078 2.00000
58 -11.7256 2.00000
59 -11.6692 2.00000
60 -11.6418 2.00000
61 -11.5503 2.00000
62 -11.5176 2.00000
63 -11.4563 2.00000
64 -11.4234 2.00000
65 -11.3751 2.00000
66 -11.3448 2.00000
67 -11.2593 2.00000
68 -11.2060 2.00000
69 -11.1812 2.00000
70 -11.1282 2.00000
71 -11.0192 2.00000
72 -10.9304 2.00000
73 -10.7106 2.00000
74 -10.6685 2.00000
75 -10.6413 2.00000
76 -10.5774 2.00000
77 -10.5379 2.00000
78 -10.4846 2.00000
79 -10.4461 2.00000
80 -10.3663 2.00000
81 -10.3462 2.00000
82 -10.2700 2.00000
83 -10.1890 2.00000
84 -10.1815 2.00000
85 -10.1199 2.00000
86 -10.0760 2.00000
87 -10.0182 2.00000
88 -9.9596 2.00000
89 -9.9158 2.00000
90 -9.8822 2.00000
91 -9.8526 2.00000
92 -9.8019 2.00000
93 -9.7438 2.00000
94 -9.7109 2.00000
95 -9.6780 2.00000
96 -9.6469 2.00000
97 -9.6285 2.00000
98 -9.5720 2.00000
99 -9.5441 2.00000
100 -9.5138 2.00000
101 -9.4779 2.00000
102 -9.4526 2.00000
103 -9.4017 2.00000
104 -9.3329 2.00000
105 -9.2551 2.00000
106 -9.2299 2.00000
107 -9.1967 2.00000
108 -9.1481 2.00000
109 -9.1324 2.00000
110 -9.0872 2.00000
111 -9.0667 2.00000
112 -9.0118 2.00000
113 -8.9616 2.00000
114 -8.9371 2.00000
115 -8.8902 2.00000
116 -8.8666 2.00000
117 -8.7886 2.00000
118 -8.7502 2.00000
119 -8.7147 2.00000
120 -8.6920 2.00000
121 -8.6395 2.00000
122 -8.6158 2.00000
123 -8.5472 2.00000
124 -8.5346 2.00000
125 -8.4818 2.00000
126 -8.4553 2.00000
127 -8.4069 2.00000
128 -8.3792 2.00000
129 -8.3219 2.00000
130 -8.2795 2.00000
131 -8.2550 2.00000
132 -8.2235 2.00000
133 -8.2174 2.00000
134 -8.1619 2.00000
135 -8.1457 2.00000
136 -8.0860 2.00000
137 -8.0559 2.00000
138 -8.0280 2.00000
139 -8.0013 2.00000
140 -7.9763 2.00000
141 -7.9224 2.00000
142 -7.9014 2.00000
143 -7.8668 2.00000
144 -7.8287 2.00000
145 -7.8037 2.00000
146 -7.7639 2.00000
147 -7.7087 2.00000
148 -7.6744 2.00000
149 -7.6406 2.00000
150 -7.5856 2.00000
151 -7.5501 2.00000
152 -7.5242 2.00000
153 -7.4838 2.00000
154 -7.4577 2.00000
155 -7.4159 2.00000
156 -7.3953 2.00000
157 -7.3612 2.00000
158 -7.3341 2.00000
159 -7.3174 2.00000
160 -7.3004 2.00000
161 -7.2596 2.00000
162 -7.2483 2.00000
163 -7.1942 2.00000
164 -7.1557 2.00000
165 -7.1330 2.00000
166 -7.1080 2.00000
167 -7.0927 2.00000
168 -7.0747 2.00000
169 -7.0356 2.00000
170 -7.0176 2.00000
171 -6.9719 2.00000
172 -6.9060 2.00000
173 -6.8893 2.00000
174 -6.8480 2.00000
175 -6.8458 2.00000
176 -6.8321 2.00000
177 -6.8247 2.00000
178 -6.8098 2.00000
179 -6.7880 2.00000
180 -6.7640 2.00000
181 -6.7095 2.00000
182 -6.6729 2.00000
183 -6.6195 2.00000
184 -6.5921 2.00000
185 -6.5585 2.00000
186 -6.5357 2.00000
187 -6.5056 2.00000
188 -6.4763 2.00000
189 -6.4423 2.00000
190 -6.4127 2.00000
191 -6.3769 2.00000
192 -6.3399 2.00000
193 -6.2802 2.00000
194 -6.2553 2.00000
195 -6.2220 2.00000
196 -6.1844 2.00000
197 -6.1416 2.00000
198 -6.1259 2.00000
199 -6.1085 2.00000
200 -6.0876 2.00000
201 -6.0461 2.00000
202 -6.0055 2.00000
203 -5.9580 2.00000
204 -5.9379 2.00000
205 -5.9049 2.00000
206 -5.8831 2.00000
207 -5.8443 2.00000
208 -5.7921 2.00000
209 -5.7808 2.00000
210 -5.7364 2.00000
211 -5.7099 2.00000
212 -5.6769 2.00000
213 -5.6479 2.00000
214 -5.6177 2.00000
215 -5.5945 2.00000
216 -5.5662 2.00000
217 -5.5401 2.00000
218 -5.4921 2.00000
219 -5.4561 2.00000
220 -5.4042 2.00000
221 -5.2840 2.00000
222 -5.2331 2.00000
223 -5.1712 2.00000
224 -5.0937 2.00000
225 -5.0822 2.00000
226 -5.0651 2.00000
227 -4.9902 2.00000
228 -4.9518 2.00000
229 -4.8907 2.00000
230 -4.8441 2.00000
231 -4.8313 2.00000
232 -4.7744 2.00000
233 -4.7341 2.00000
234 -4.7191 2.00000
235 -4.6717 2.00000
236 -4.6480 2.00000
237 -4.5920 2.00000
238 -4.5500 2.00000
239 -4.5036 2.00000
240 -4.4911 2.00000
241 -4.4483 2.00000
242 -4.3909 2.00000
243 -4.3503 2.00000
244 -4.2992 2.00000
245 -4.1818 2.00000
246 -4.1605 2.00000
247 -4.1185 2.00000
248 -4.0666 2.00000
249 -4.0011 2.00000
250 -3.9473 2.00000
251 -3.8975 2.00000
252 -3.8583 2.00000
253 -3.7806 2.00000
254 -3.7376 2.00000
255 -3.6591 2.00000
256 -3.5725 2.00000
257 -3.5451 2.00000
258 -3.5080 2.00000
259 -3.4381 2.00000
260 -3.4020 2.00000
261 -3.3604 2.00000
262 -3.2920 2.00000
263 -3.2576 2.00000
264 -3.2088 2.00000
265 -3.0994 2.00000
266 -3.0748 2.00000
267 -3.0164 2.00000
268 -2.9753 2.00000
269 -2.8772 2.00000
270 -2.8086 2.00000
271 -2.7739 2.00000
272 -2.7422 2.00001
273 -2.7087 2.00002
274 -2.6318 2.00019
275 -2.5869 2.00064
276 -2.5699 2.00097
277 -2.5515 2.00151
278 -2.5174 2.00325
279 -2.4971 2.00495
280 -2.4263 2.01773
281 -2.3807 2.03373
282 -2.3303 2.05642
283 -2.3081 2.06521
284 -2.2651 2.06957
285 -2.2520 2.06486
286 -2.2075 2.01317
287 -2.1843 1.95670
288 -2.1534 1.84275
289 -2.1163 1.64301
290 -1.9088 0.14241
291 -1.8944 0.08601
292 -1.8550 -0.01891
293 -1.7952 -0.07047
294 -1.7255 -0.05201
295 -1.7025 -0.04140
296 -1.6542 -0.02225
297 -1.5554 -0.00378
298 -1.4619 -0.00041
299 -1.4308 -0.00018
300 -1.3841 -0.00004
301 -1.2777 -0.00000
302 -1.2322 -0.00000
303 -1.2056 -0.00000
304 -1.0922 -0.00000
305 -1.0546 -0.00000
306 -0.9903 -0.00000
307 -0.9543 -0.00000
308 -0.8417 -0.00000
309 -0.8211 -0.00000
310 -0.7760 -0.00000
311 -0.6861 -0.00000
312 -0.6602 -0.00000
313 -0.6189 -0.00000
314 -0.5401 -0.00000
315 -0.4972 -0.00000
316 -0.4221 -0.00000
317 -0.3947 -0.00000
318 -0.3577 -0.00000
319 -0.3023 -0.00000
320 -0.2236 -0.00000
321 -0.1711 -0.00000
322 -0.1242 -0.00000
323 -0.0999 -0.00000
324 -0.0304 -0.00000
325 0.0223 -0.00000
326 0.0468 -0.00000
327 0.0958 -0.00000
328 0.1371 -0.00000
329 0.1685 -0.00000
330 0.1978 -0.00000
331 0.2319 -0.00000
332 0.2615 -0.00000
333 0.2998 -0.00000
334 0.3507 -0.00000
335 0.3914 -0.00000
336 0.4166 -0.00000
337 0.4482 -0.00000
338 0.5240 -0.00000
339 0.5411 -0.00000
340 0.5696 -0.00000
341 0.5952 -0.00000
342 0.6455 -0.00000
343 0.6902 -0.00000
344 0.7282 -0.00000
345 0.7595 -0.00000
346 0.7691 -0.00000
347 0.8192 -0.00000
348 0.8380 -0.00000
349 0.8798 -0.00000
350 0.9109 -0.00000
351 0.9296 -0.00000
352 0.9959 -0.00000
353 1.0236 -0.00000
354 1.0870 -0.00000
355 1.1123 -0.00000
356 1.1423 -0.00000
357 1.1512 -0.00000
358 1.1994 -0.00000
359 1.2289 -0.00000
360 1.2557 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.488 27.196 0.003 0.018 -0.000 0.006 0.034 -0.001
27.196 37.958 0.004 0.025 -0.000 0.008 0.048 -0.001
0.003 0.004 4.329 0.001 -0.002 8.076 0.001 -0.003
0.018 0.025 0.001 4.327 -0.000 0.001 8.072 -0.000
-0.000 -0.000 -0.002 -0.000 4.325 -0.003 -0.000 8.067
0.006 0.008 8.076 0.001 -0.003 15.074 0.003 -0.005
0.034 0.048 0.001 8.072 -0.000 0.003 15.068 -0.000
-0.001 -0.001 -0.003 -0.000 8.067 -0.005 -0.000 15.059
total augmentation occupancy for first ion, spin component: 1
6.800 -3.122 -0.753 1.808 0.051 0.286 -0.700 -0.022
-3.122 1.746 0.523 -1.420 -0.026 -0.173 0.485 0.012
-0.753 0.523 2.631 -0.349 -0.415 -0.712 0.106 0.235
1.808 -1.420 -0.349 3.954 -0.189 0.099 -1.153 0.087
0.051 -0.026 -0.415 -0.189 3.348 0.238 0.088 -0.848
0.286 -0.173 -0.712 0.099 0.238 0.214 -0.034 -0.095
-0.700 0.485 0.106 -1.153 0.088 -0.034 0.359 -0.033
-0.022 0.012 0.235 0.087 -0.848 -0.095 -0.033 0.241
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 176331.42812175114.55880************ -228.43091 -51.08925 59.46979
Hartree180904.37203179955.56239************ -215.59626 -64.86235 82.21018
E(xc) -2228.15746 -2224.11100 -2223.21525 -1.90056 0.06808 0.25781
Local ************************353647.65644 388.86785 125.10172 -147.05060
n-local 2007.19775 1885.60906 1923.70867 41.74308 -1.12363 -4.59041
augment -166.19404 -151.92237 -169.50032 -4.95002 0.39614 0.52519
Kinetic 7463.01234 7397.92513 7397.84457 31.33473 -2.27784 10.97996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.5747313 -35.9664940 -24.4449659 11.0679068 6.2128682 1.8019131
in kB -5.8330908 -7.3420051 -4.9900628 2.2593425 1.2682612 0.3678328
external PRESSURE = -6.0550529 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.202E+01 -.395E+02 0.184E+03 0.224E+01 0.386E+02 -.190E+03 -.339E+00 -.263E-02 0.585E+01 0.610E-04 -.405E-04 0.595E-04
-.314E+02 0.266E+02 0.175E+03 0.305E+02 -.269E+02 -.181E+03 -.580E+00 0.249E+00 0.650E+01 0.107E-03 -.224E-04 -.597E-03
0.236E+01 -.480E+01 0.402E+03 -.235E+01 0.491E+01 -.404E+03 0.106E-01 -.186E+00 0.166E+01 -.115E-04 -.135E-03 0.804E-04
0.249E+01 -.366E+01 0.403E+03 -.242E+01 0.378E+01 -.405E+03 0.788E-01 0.186E-01 0.159E+01 0.308E-05 -.118E-03 0.798E-04
-.136E+01 0.105E+02 0.285E+03 0.215E+01 -.999E+01 -.285E+03 -.299E+00 -.975E+00 0.411E+00 0.232E-04 -.894E-04 -.450E-04
0.185E+02 -.296E+02 0.170E+03 -.196E+02 0.325E+02 -.177E+03 0.159E+01 -.476E+01 0.677E+01 0.444E-04 0.860E-05 -.632E-03
0.152E+01 -.255E+01 0.512E+03 -.165E+01 0.308E+01 -.515E+03 0.172E+00 -.558E+00 0.264E+01 0.102E-04 -.116E-03 0.911E-04
0.150E+02 -.705E+02 0.179E+03 -.159E+02 0.703E+02 -.187E+03 0.173E+01 0.651E-01 0.799E+01 -.101E-03 0.933E-04 -.440E-03
-.724E+01 -.255E+01 0.419E+03 0.743E+01 0.245E+01 -.420E+03 0.515E-01 0.105E+00 0.163E+01 0.155E-04 0.225E-04 0.939E-04
0.543E+01 -.181E+01 0.411E+03 -.559E+01 0.162E+01 -.412E+03 0.167E+00 0.168E+00 0.141E+01 -.171E-04 -.522E-04 0.749E-04
0.338E+01 -.111E+02 0.286E+03 -.439E+01 0.105E+02 -.286E+03 0.843E+00 0.378E+00 0.856E+00 -.482E-04 -.673E-04 -.121E-03
-.906E+01 0.184E+00 0.189E+03 0.955E+01 -.621E+00 -.194E+03 -.782E+00 0.383E+00 0.349E+01 -.557E-04 0.597E-04 -.688E-03
-.156E+01 -.208E+01 0.517E+03 0.170E+01 0.194E+01 -.520E+03 -.112E+00 0.120E+00 0.268E+01 0.998E-05 -.799E-05 0.118E-03
-.242E+02 0.225E+02 0.221E+03 0.244E+02 -.225E+02 -.230E+03 -.442E+00 -.674E+00 0.107E+02 -.185E-03 0.122E-03 -.142E-03
-.408E+01 0.508E+01 0.420E+03 0.391E+01 -.513E+01 -.421E+03 -.286E-01 -.144E+00 0.116E+01 0.166E-04 0.140E-03 0.846E-04
-.755E+01 0.345E+01 0.408E+03 0.775E+01 -.336E+01 -.410E+03 -.252E+00 -.152E+00 0.146E+01 0.259E-04 0.131E-03 0.857E-04
-.204E+02 0.499E+01 0.298E+03 0.199E+02 -.519E+01 -.298E+03 0.512E+00 0.396E+00 0.416E+00 0.157E-04 0.777E-04 -.637E-04
-.567E+02 0.306E+02 0.203E+03 0.548E+02 -.294E+02 -.206E+03 0.155E+01 -.137E+01 0.265E+01 0.484E-04 -.484E-04 -.299E-04
-.381E+01 0.340E+01 0.519E+03 0.372E+01 -.351E+01 -.522E+03 0.415E-01 0.138E+00 0.249E+01 0.267E-04 0.127E-03 0.345E-04
-.411E+02 0.300E+02 0.192E+03 0.408E+02 -.314E+02 -.201E+03 -.510E+00 0.377E+01 0.913E+01 0.862E-04 0.112E-03 -.183E-03
-.387E+00 0.614E+01 0.411E+03 0.378E+00 -.583E+01 -.412E+03 -.273E+00 -.507E+00 0.167E+01 0.182E-04 -.477E-04 0.709E-04
-.473E+01 0.749E+01 0.403E+03 0.484E+01 -.716E+01 -.404E+03 0.477E-01 -.168E+00 0.118E+01 0.564E-05 0.862E-05 0.994E-04
-.935E+01 0.197E+02 0.300E+03 0.998E+01 -.192E+02 -.299E+03 -.302E+00 -.760E+00 -.134E+01 0.403E-04 0.653E-04 0.290E-04
-.190E+01 0.440E+01 0.514E+03 0.194E+01 -.384E+01 -.517E+03 0.355E-02 -.641E+00 0.287E+01 -.490E-05 -.133E-04 0.238E-04
-.390E+01 -.491E+01 0.405E+03 0.404E+01 0.444E+01 -.407E+03 0.457E-01 0.487E+00 0.157E+01 -.127E-04 -.109E-03 0.762E-04
-.747E+01 -.953E+01 0.276E+03 0.669E+01 0.937E+01 -.277E+03 0.371E+00 0.857E+00 0.168E+01 -.282E-04 -.176E-04 0.571E-04
0.429E+01 0.184E+01 0.399E+03 -.431E+01 -.199E+01 -.401E+03 -.857E-01 0.120E+00 0.106E+01 -.791E-06 -.935E-04 0.771E-04
-.978E+01 -.107E+02 0.173E+03 0.109E+02 0.917E+01 -.179E+03 -.106E+01 0.224E+01 0.661E+01 0.699E-05 -.176E-03 -.695E-04
-.789E+00 -.134E+01 0.510E+03 0.861E+00 0.911E+00 -.512E+03 -.526E-01 0.413E+00 0.250E+01 0.129E-04 -.799E-04 0.606E-04
0.450E+02 -.226E+02 0.157E+03 -.440E+02 0.221E+02 -.165E+03 0.406E+00 0.147E+01 0.789E+01 0.299E-04 -.109E-03 -.199E-03
-.207E+00 -.270E+01 0.513E+03 0.459E+00 0.274E+01 -.516E+03 -.280E+00 0.199E-02 0.304E+01 -.261E-04 -.110E-03 0.708E-04
0.154E+00 -.107E+02 0.424E+03 0.559E-01 0.105E+02 -.426E+03 -.458E-01 0.822E-02 0.155E+01 0.214E-04 -.790E-04 0.748E-04
0.405E+01 -.278E+02 0.287E+03 -.449E+01 0.277E+02 -.289E+03 0.113E+00 0.490E+00 0.207E+01 0.263E-04 -.477E-04 -.480E-04
-.623E+01 -.104E+02 0.408E+03 0.619E+01 0.103E+02 -.409E+03 0.781E-01 0.125E+00 0.101E+01 0.240E-04 -.114E-03 0.114E-03
-.131E+02 -.796E+01 0.292E+03 0.117E+02 0.747E+01 -.292E+03 0.110E+01 0.322E+00 -.135E+00 0.635E-05 -.150E-03 -.582E-05
-.409E+01 -.255E+02 0.215E+03 0.528E+01 0.247E+02 -.221E+03 -.929E+00 0.228E+00 0.686E+01 -.366E-04 -.298E-04 -.257E-03
-.182E+01 -.687E+01 0.519E+03 0.184E+01 0.645E+01 -.522E+03 -.154E-01 0.431E+00 0.299E+01 -.117E-04 -.866E-04 0.101E-03
0.184E+02 0.504E+02 0.182E+03 -.197E+02 -.510E+02 -.192E+03 0.608E-02 0.139E+01 0.108E+02 0.266E-03 -.400E-04 -.605E-03
0.377E+01 -.330E+01 0.521E+03 -.367E+01 0.319E+01 -.524E+03 -.126E+00 0.243E+00 0.258E+01 -.212E-05 -.503E-04 0.927E-04
0.569E+01 0.334E+01 0.405E+03 -.590E+01 -.332E+01 -.406E+03 0.442E-03 -.112E+00 0.129E+01 -.162E-04 0.115E-03 0.111E-03
0.131E+02 0.118E+02 0.287E+03 -.120E+02 -.112E+02 -.287E+03 -.111E+01 -.558E+00 0.171E+00 -.965E-05 0.117E-05 -.159E-03
0.353E+01 0.305E+01 0.423E+03 -.360E+01 -.275E+01 -.424E+03 0.159E+00 -.123E+00 0.132E+01 -.235E-04 0.905E-04 0.120E-03
-.131E+01 0.338E+01 0.323E+03 0.772E+00 -.355E+01 -.323E+03 0.943E+00 -.486E+00 -.567E+00 0.266E-04 -.457E-04 -.247E-04
0.351E+02 -.266E+02 0.193E+03 -.357E+02 0.286E+02 -.199E+03 0.860E+00 -.488E+01 0.343E+01 0.132E-04 0.143E-03 -.194E-03
0.403E+01 0.167E+01 0.520E+03 -.395E+01 -.195E+01 -.522E+03 -.610E-01 0.236E+00 0.258E+01 -.200E-04 0.932E-04 0.100E-03
0.161E+02 -.339E+02 0.181E+03 -.166E+02 0.339E+02 -.186E+03 0.602E+00 -.130E+01 0.633E+01 0.351E-04 -.149E-03 -.510E-03
-.240E+00 0.145E+01 0.514E+03 0.176E+00 -.179E+01 -.516E+03 0.314E-01 0.388E+00 0.273E+01 -.759E-05 0.106E-03 0.891E-04
0.268E+01 0.562E+01 0.405E+03 -.278E+01 -.577E+01 -.407E+03 0.908E-01 0.291E+00 0.165E+01 0.513E-05 0.103E-03 0.104E-03
-.278E+01 0.179E+01 0.280E+03 0.308E+01 -.185E+01 -.280E+03 -.385E+00 0.297E+00 0.373E+00 0.208E-04 0.953E-04 0.784E-05
0.821E+01 0.332E+01 0.416E+03 -.805E+01 -.354E+01 -.418E+03 -.250E+00 0.144E+00 0.146E+01 -.442E-04 0.120E-03 0.856E-04
0.161E+02 -.884E+01 0.283E+03 -.160E+02 0.850E+01 -.283E+03 -.308E+00 0.725E+00 0.495E+00 -.188E-04 0.120E-03 -.162E-04
-.562E+01 0.605E+01 0.162E+03 0.556E+01 -.669E+01 -.170E+03 -.943E+00 0.107E+01 0.807E+01 -.942E-04 0.143E-03 -.532E-04
0.287E+01 0.268E+01 0.515E+03 -.278E+01 -.306E+01 -.518E+03 -.425E-01 0.282E+00 0.255E+01 -.121E-04 0.102E-03 0.438E-04
0.124E+02 0.303E+02 0.153E+03 -.118E+02 -.300E+02 -.159E+03 0.774E+00 -.234E+00 0.591E+01 0.185E-04 0.120E-03 0.113E-03
-.145E+01 0.414E+01 0.512E+03 0.154E+01 -.418E+01 -.515E+03 -.146E+00 0.122E+00 0.278E+01 0.382E-05 0.591E-04 0.227E-04
0.629E+01 0.144E+02 0.279E+03 -.647E+01 -.144E+02 -.279E+03 0.954E-01 -.462E+00 -.783E-01 -.150E-04 0.393E-04 0.519E-04
0.228E+01 0.288E+01 0.513E+03 -.233E+01 -.256E+01 -.516E+03 0.389E-01 -.272E+00 0.229E+01 0.765E-05 -.483E-04 0.401E-04
0.120E+02 -.183E+01 0.282E+03 -.107E+02 0.249E+01 -.281E+03 -.126E+01 -.230E+00 -.337E+00 -.300E-04 -.119E-03 -.787E-04
-.123E+01 -.504E+01 0.512E+03 0.111E+01 0.500E+01 -.515E+03 0.803E-01 0.251E-01 0.247E+01 0.221E-04 -.113E-03 0.126E-03
-.993E+01 -.257E+02 0.302E+03 0.966E+01 0.255E+02 -.302E+03 -.417E+00 0.115E+01 0.205E+00 -.327E-05 -.976E-05 -.316E-04
-.190E+01 -.706E+00 0.523E+03 0.224E+01 0.854E+00 -.526E+03 -.334E+00 -.109E+00 0.279E+01 0.473E-05 0.416E-04 0.843E-04
0.505E+01 0.896E+01 0.311E+03 -.400E+01 -.893E+01 -.311E+03 -.881E+00 -.160E+00 -.198E+00 -.106E-04 0.144E-03 0.335E-04
0.113E+01 0.370E+01 0.521E+03 -.112E+01 -.330E+01 -.524E+03 -.341E-01 -.353E+00 0.269E+01 -.165E-04 0.109E-03 0.353E-04
0.162E+02 0.136E+02 0.303E+03 -.133E+02 -.122E+02 -.302E+03 -.272E+01 -.122E+01 -.664E+00 -.242E-04 0.505E-04 0.576E-05
-.257E+02 0.331E+02 -.343E+03 0.337E+02 -.446E+02 0.352E+03 -.787E+01 0.115E+02 -.905E+01 -.500E-03 -.151E-03 -.481E-03
0.490E+02 -.220E+02 -.771E+03 -.621E+02 0.262E+02 0.790E+03 0.129E+02 -.420E+01 -.195E+02 -.572E-03 0.356E-03 -.275E-03
-.455E+02 0.320E+02 -.297E+03 0.524E+02 -.371E+02 0.305E+03 -.657E+01 0.535E+01 -.860E+01 -.827E-04 -.726E-04 -.389E-04
0.116E+02 0.289E+02 -.377E+02 -.437E+01 -.375E+02 0.357E+02 -.728E+01 0.893E+01 0.173E+01 -.193E-03 0.226E-04 -.313E-03
0.168E+02 0.155E+02 -.398E+03 -.167E+02 -.119E+02 0.406E+03 -.276E+00 -.362E+01 -.896E+01 -.109E-03 0.200E-03 -.155E-03
-.492E+02 0.930E+02 -.735E+03 0.499E+02 -.104E+03 0.755E+03 -.944E+00 0.107E+02 -.205E+02 -.295E-03 -.323E-03 -.767E-03
-.270E+01 0.103E+02 -.275E+03 -.558E+01 -.104E+02 0.289E+03 0.851E+01 0.659E-01 -.135E+02 -.107E-03 -.104E-03 -.966E-03
-.140E+02 -.324E+02 -.267E+03 0.170E+02 0.435E+02 0.270E+03 -.308E+01 -.112E+02 -.295E+01 0.281E-03 -.158E-03 -.710E-03
-.281E+02 0.476E+02 -.733E+02 0.248E+02 -.697E+02 0.668E+02 0.360E+01 0.223E+02 0.656E+01 -.208E-03 0.107E-03 -.653E-03
0.448E+01 -.808E+02 -.321E+03 -.114E+02 0.864E+02 0.320E+03 0.698E+01 -.556E+01 0.107E+01 -.385E-03 -.104E-03 -.104E-02
-.337E+02 -.708E+02 -.712E+03 0.492E+02 0.805E+02 0.728E+03 -.160E+02 -.996E+01 -.164E+02 -.254E-03 -.614E-03 -.209E-02
0.137E+01 0.145E+02 -.209E+03 -.939E+00 -.156E+02 0.214E+03 -.186E+00 0.797E+00 -.426E+01 -.174E-03 -.221E-04 -.829E-03
0.867E+01 -.542E+02 -.184E+03 -.102E+02 0.563E+02 0.186E+03 0.161E+01 -.219E+01 -.206E+01 0.119E-03 -.109E-03 -.308E-03
-.267E+02 -.568E+02 -.248E+03 0.302E+02 0.644E+02 0.250E+03 -.359E+01 -.752E+01 -.218E+01 0.992E-04 -.209E-03 -.810E-04
-.500E+02 -.102E+03 -.641E+03 0.634E+02 0.112E+03 0.653E+03 -.134E+02 -.909E+01 -.122E+02 -.575E-03 -.181E-03 -.277E-03
-.194E+02 0.561E+02 -.860E+02 0.246E+02 -.746E+02 0.847E+02 -.557E+01 0.186E+02 0.122E+01 0.147E-03 0.212E-03 -.748E-04
0.322E+02 -.140E+01 -.658E+03 -.468E+02 0.165E+01 0.670E+03 0.145E+02 -.223E+00 -.122E+02 0.187E-03 -.141E-03 -.149E-04
-.347E+02 -.645E+02 -.207E+03 0.482E+02 0.712E+02 0.197E+03 -.138E+02 -.663E+01 0.944E+01 -.150E-03 -.148E-03 0.674E-04
-.565E+02 0.296E+02 -.326E+03 0.596E+02 -.292E+02 0.319E+03 -.297E+01 -.672E+00 0.673E+01 0.156E-03 -.217E-04 -.161E-03
0.357E+01 0.521E+00 -.624E+02 -.151E+02 0.177E+02 0.618E+02 0.117E+02 -.183E+02 0.615E+00 -.125E-03 -.190E-03 -.177E-03
-.439E+02 0.664E+02 -.235E+03 0.505E+02 -.769E+02 0.238E+03 -.677E+01 0.105E+02 -.297E+01 0.135E-03 0.999E-04 -.130E-03
0.639E+02 0.608E+02 -.115E+03 -.652E+02 -.656E+02 0.109E+03 0.158E+01 0.461E+01 0.601E+01 -.665E-04 0.182E-03 -.198E-03
-.377E+02 -.179E+02 -.114E+03 0.390E+02 0.581E+01 0.114E+03 -.157E+01 0.120E+02 -.954E+00 -.186E-03 -.602E-05 -.294E-03
-.129E+03 0.338E+01 -.230E+03 0.147E+03 -.172E+01 0.225E+03 -.176E+02 -.145E+01 0.450E+01 -.467E-03 0.118E-03 -.518E-03
0.612E+01 0.527E+02 -.713E+03 -.291E+01 -.595E+02 0.731E+03 -.353E+01 0.706E+01 -.175E+02 0.132E-03 -.562E-04 -.302E-03
0.775E+02 0.797E+01 -.350E+03 -.882E+02 -.629E+01 0.368E+03 0.110E+02 -.141E+01 -.180E+02 0.128E-03 0.953E-04 -.331E-03
0.632E+02 0.682E+02 -.269E+03 -.641E+02 -.772E+02 0.267E+03 0.129E+01 0.912E+01 0.260E+01 0.500E-03 -.228E-03 -.664E-03
0.713E+02 -.377E+02 0.604E+02 -.821E+02 0.428E+02 -.666E+02 0.108E+02 -.534E+01 0.649E+01 0.512E-03 -.166E-03 -.603E-03
0.353E+01 -.191E+02 -.234E+03 0.573E+01 0.306E+02 0.221E+03 -.924E+01 -.117E+02 0.123E+02 0.160E-03 0.142E-04 -.102E-03
0.173E+02 0.176E+01 -.368E+03 -.206E+02 -.127E+02 0.379E+03 0.331E+01 0.112E+02 -.106E+02 0.157E-03 0.176E-04 -.125E-02
0.337E+02 -.286E+02 -.604E+03 -.549E+02 0.417E+02 0.606E+03 0.218E+02 -.131E+02 -.156E+01 0.520E-03 0.431E-05 -.807E-03
-.829E+00 -.579E+02 -.528E+03 0.180E+02 0.612E+02 0.532E+03 -.172E+02 -.347E+01 -.295E+01 0.416E-03 0.173E-04 -.602E-03
0.161E+02 -.698E+01 -.837E+02 -.236E+02 0.154E+02 0.809E+02 0.790E+01 -.842E+01 0.257E+01 -.597E-04 0.118E-04 -.519E-03
0.611E+02 0.502E+02 -.225E+03 -.749E+02 -.472E+02 0.225E+03 0.139E+02 -.308E+01 0.803E+00 -.731E-04 0.419E-03 -.122E-03
0.144E+01 -.485E+02 -.324E+03 0.228E+01 0.581E+02 0.332E+03 -.397E+01 -.972E+01 -.837E+01 0.438E-03 0.149E-04 -.315E-03
0.214E+02 0.956E+01 0.588E+02 -.211E+02 -.127E+02 -.683E+02 -.222E+00 0.368E+01 0.922E+01 -.650E-04 0.163E-03 -.123E-03
-.198E+02 0.116E+03 -.610E+03 0.176E+02 -.141E+03 0.600E+03 0.182E+01 0.249E+02 0.104E+02 -.174E-03 0.375E-03 0.521E-03
0.359E+02 -.147E+02 -.274E+03 -.342E+02 0.170E+02 0.276E+03 -.145E+01 -.261E+01 -.248E+01 -.855E-04 -.896E-04 -.512E-04
-.537E+02 -.115E+02 -.324E+03 0.516E+02 0.103E+02 0.326E+03 0.230E+01 0.122E+01 -.242E+01 0.158E-03 0.294E-04 -.409E-04
0.511E+01 -.117E+02 -.294E+03 -.103E+01 0.106E+02 0.292E+03 -.407E+01 0.108E+01 0.172E+01 -.578E-03 0.124E-03 -.593E-03
0.749E+01 0.334E+02 -.343E+03 -.431E+01 -.321E+02 0.345E+03 -.338E+01 -.963E+00 -.144E+01 -.365E-03 -.992E-04 -.112E-03
0.159E+02 -.437E+02 -.320E+03 -.891E+01 0.428E+02 0.316E+03 -.728E+01 0.803E+00 0.410E+01 -.105E-03 0.451E-04 0.177E-03
0.123E+02 -.121E+01 -.352E+03 -.131E+02 0.183E+01 0.354E+03 0.779E+00 -.552E+00 -.126E+01 -.880E-04 -.674E-04 0.174E-03
-.209E+01 0.221E+02 -.251E+03 0.262E+01 -.188E+02 0.252E+03 -.859E+00 -.334E+01 -.119E+01 -.479E-04 -.177E-03 0.554E-04
-.134E+02 -.288E+02 -.361E+03 0.117E+02 0.247E+02 0.360E+03 0.193E+01 0.437E+01 0.156E+01 0.157E-03 0.104E-03 0.125E-04
0.158E+01 0.105E+02 -.340E+03 -.120E+01 -.896E+01 0.340E+03 -.347E+00 -.146E+01 -.645E+00 0.205E-04 -.447E-05 0.386E-04
0.121E+02 0.669E+02 -.293E+03 -.859E+01 -.680E+02 0.293E+03 -.344E+01 0.159E+01 -.668E+00 -.347E-03 -.113E-03 -.123E-03
-.453E+02 -.697E+02 -.257E+03 0.454E+02 0.650E+02 0.258E+03 0.726E-01 0.492E+01 -.189E+01 -.278E-03 0.756E-04 0.264E-04
-.471E+02 0.306E+01 -.277E+03 0.438E+02 -.240E+01 0.279E+03 0.329E+01 -.837E+00 -.196E+01 -.234E-03 -.108E-03 -.250E-04
-.311E+02 0.258E+02 -.275E+03 0.264E+02 -.294E+02 0.275E+03 0.480E+01 0.377E+01 0.403E+00 0.224E-03 0.697E-04 -.478E-04
0.397E+02 0.219E+02 -.211E+03 -.403E+02 -.196E+02 0.210E+03 0.184E+00 -.220E+01 0.103E+01 0.209E-03 0.372E-04 -.307E-05
0.334E+02 -.340E+02 -.394E+03 -.323E+02 0.384E+02 0.391E+03 -.131E+01 -.433E+01 0.304E+01 0.530E-03 -.485E-04 0.169E-03
0.196E+02 0.629E+01 -.185E+03 -.214E+02 -.253E+01 0.185E+03 0.212E+01 -.369E+01 0.518E+00 0.238E-03 -.141E-03 -.123E-03
-.738E+01 -.138E+02 -.292E+03 0.870E+01 0.160E+02 0.289E+03 -.115E+01 -.241E+01 0.296E+01 0.351E-03 -.713E-04 -.156E-03
-.330E+02 -.544E+01 -.371E+03 0.339E+02 0.253E+01 0.372E+03 -.934E+00 0.296E+01 -.444E+00 0.422E-03 0.196E-03 0.512E-04
0.100E+02 0.235E+02 -.249E+03 -.110E+02 -.203E+02 0.250E+03 0.131E+01 -.365E+01 -.149E+01 0.172E-03 0.283E-04 0.113E-04
0.826E+01 0.308E+02 -.413E+03 -.916E+01 -.263E+02 0.412E+03 0.796E+00 -.416E+01 0.117E+01 0.507E-04 0.810E-04 0.237E-03
-.270E+02 -.239E+02 -.337E+03 0.271E+02 0.205E+02 0.337E+03 0.284E+00 0.320E+01 -.817E-01 -.184E-04 0.318E-03 0.140E-04
0.497E+02 0.301E+02 -.343E+03 -.455E+02 -.329E+02 0.343E+03 -.411E+01 0.260E+01 -.657E+00 -.776E-04 -.215E-03 0.768E-04
-.153E+02 0.399E+02 -.327E+03 0.145E+02 -.389E+02 0.327E+03 0.825E+00 -.688E+00 -.160E+00 0.179E-03 -.556E-03 -.218E-03
0.133E+02 -.139E+02 -.285E+03 -.165E+02 0.157E+02 0.286E+03 0.319E+01 -.193E+01 -.196E+01 -.242E-03 -.383E-04 -.308E-03
-.527E+01 0.293E+00 -.272E+03 0.529E+01 -.319E+00 0.272E+03 -.218E-01 0.248E-01 -.136E+00 -.646E-03 0.447E-03 -.152E-03
0.136E+03 -.347E+01 -.558E+03 -.135E+03 0.285E+01 0.558E+03 -.112E+00 0.801E+00 -.249E+00 0.644E-04 0.255E-03 0.122E-02
-.174E+01 -.753E+02 -.553E+03 0.861E+00 0.780E+02 0.559E+03 0.598E+00 -.263E+01 -.552E+01 -.244E-03 0.250E-03 0.110E-02
-.828E+02 0.359E+02 -.595E+03 0.828E+02 -.370E+02 0.595E+03 -.782E-01 -.120E+00 0.120E+00 -.852E-03 0.235E-03 0.106E-02
0.436E+02 -.298E+02 -.693E+02 -.481E+02 0.328E+02 0.694E+02 0.459E+01 -.300E+01 -.130E+00 -.158E-03 0.112E-03 -.106E-03
0.981E+01 0.508E+02 -.792E+02 -.109E+02 -.559E+02 0.809E+02 0.111E+01 0.512E+01 -.168E+01 -.118E-03 0.143E-03 -.797E-04
-.217E+02 0.150E+01 -.331E+02 0.237E+02 -.164E+01 0.280E+02 -.197E+01 0.143E+00 0.510E+01 -.211E-03 0.103E-03 0.156E-03
0.409E+02 0.596E+02 -.132E+03 -.426E+02 -.642E+02 0.132E+03 0.182E+01 0.498E+01 0.371E+00 -.313E-04 -.844E-04 0.300E-03
0.490E+02 -.395E+02 -.108E+03 -.519E+02 0.424E+02 0.105E+03 0.289E+01 -.317E+01 0.315E+01 0.454E-04 0.970E-04 0.198E-03
0.310E+02 -.250E+02 -.181E+03 -.320E+02 0.272E+02 0.187E+03 0.110E+01 -.212E+01 -.529E+01 0.278E-04 0.146E-03 0.575E-03
-.159E+02 -.786E+02 -.126E+03 0.171E+02 0.837E+02 0.125E+03 -.131E+01 -.526E+01 0.694E+00 -.138E-03 0.114E-03 0.268E-03
0.231E+02 0.852E+01 -.124E+03 -.239E+02 -.868E+01 0.126E+03 0.409E+00 0.654E+00 -.185E+01 0.102E-03 -.118E-04 0.949E-04
-.371E+02 -.221E+02 -.903E+02 0.408E+02 0.244E+02 0.937E+02 -.374E+01 -.225E+01 -.335E+01 -.132E-03 0.697E-04 -.939E-04
-.223E+02 -.432E+02 -.167E+03 0.233E+02 0.474E+02 0.172E+03 -.102E+01 -.414E+01 -.368E+01 -.299E-03 0.141E-03 0.420E-03
0.102E+02 0.555E+02 -.159E+03 -.117E+02 -.586E+02 0.161E+03 0.181E+01 0.395E+01 -.241E+01 -.207E-03 0.342E-04 0.367E-03
-.640E+02 0.216E+02 -.122E+03 0.689E+02 -.232E+02 0.119E+03 -.483E+01 0.167E+01 0.209E+01 -.233E-03 0.715E-05 0.221E-03
-----------------------------------------------------------------------------------------------
0.161E+02 -.105E+02 -.496E+02 -.114E-12 0.153E-12 0.108E-10 -.163E+02 0.106E+02 0.496E+02 -.330E-02 0.109E-02 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.113712 -0.880412 0.008022
-2.39143 18.28492 10.79530 -1.466959 0.028752 0.460462
8.90215 15.88120 8.06106 0.018554 -0.077115 0.027307
0.13751 17.08306 8.06106 0.140060 0.139930 0.045431
-0.53805 18.88584 9.42818 0.494209 -0.473068 0.282335
-1.04031 14.67935 10.79530 0.549762 -1.916209 -1.015512
-1.71587 16.48213 6.69394 0.037228 -0.037402 -0.079507
7.72433 13.47749 10.79530 0.800887 -0.055662 0.197209
6.54652 11.07378 8.06106 0.244396 -0.000053 -0.001800
10.25328 12.27563 8.06106 0.001361 -0.020177 -0.053093
9.57771 14.07842 9.42818 -0.172391 -0.186528 0.384816
9.07546 9.87192 10.79530 -0.295280 -0.054194 -1.101137
8.39990 11.67470 6.69394 0.032076 -0.018049 -0.154257
5.36870 8.67006 10.79530 -0.237898 -0.682334 1.487372
4.19088 6.26635 8.06106 -0.196116 -0.195935 -0.014838
7.89764 7.46821 8.06106 -0.047687 -0.059348 0.038071
7.22208 9.27099 9.42818 0.020653 0.199718 0.474086
6.71982 5.06449 10.79530 -0.338314 -0.111843 -0.782054
6.04426 6.86728 6.69394 -0.046070 0.021135 -0.031973
3.01306 3.86264 10.79530 -0.842709 2.347525 0.935382
1.83524 1.45892 8.06106 -0.280620 -0.194948 0.093307
5.54200 2.66078 8.06106 0.155055 0.161318 0.005215
4.86644 4.46357 9.42818 0.334434 -0.331232 -0.219927
3.68862 2.05985 6.69394 0.054239 -0.089443 -0.080480
3.84427 18.28492 8.06106 0.184828 0.011579 0.010134
6.21756 0.85800 9.42818 -0.403384 0.697342 0.469608
10.59988 0.25707 8.06106 -0.107582 -0.033041 -0.100952
6.37321 17.08306 10.79530 0.090996 0.716250 -0.093228
5.69765 18.88584 6.69394 0.020087 -0.021087 -0.114383
2.66645 15.88120 10.79530 1.436927 1.018348 -0.258270
1.99089 17.68399 6.69394 -0.026164 0.036889 -0.196006
1.48863 13.47749 8.06106 0.165281 -0.166061 -0.011082
0.81307 15.28027 9.42818 -0.329748 0.445026 0.514863
5.19539 14.67935 8.06106 0.041557 -0.026798 -0.016550
4.51983 16.48213 9.42818 -0.257269 -0.171858 -0.042325
4.01758 12.27563 10.79530 0.266191 -0.553835 0.946914
3.34201 14.07842 6.69394 0.007775 0.014999 -0.170287
0.31082 11.07378 10.79530 -1.289441 0.851390 0.990257
-0.36475 12.87656 6.69394 -0.031164 0.129729 -0.064792
-0.86700 8.67006 8.06106 -0.206856 -0.100638 -0.002385
-1.54256 10.47285 9.42818 -0.006705 0.006816 0.447796
2.83976 9.87192 8.06106 0.088737 0.180281 0.058317
2.16420 11.67470 9.42818 0.401801 -0.662429 -0.181749
1.66194 7.46821 10.79530 0.290696 -2.905114 -1.683557
0.98638 9.27099 6.69394 0.010959 -0.044736 -0.028073
10.42658 6.26635 10.79530 0.090579 -1.325295 0.526418
9.75102 8.06914 6.69394 -0.031881 0.048433 -0.125256
9.24876 3.86264 8.06106 -0.011824 0.132480 0.038250
8.57320 5.66542 9.42818 -0.083505 0.237045 0.521794
0.48412 5.06449 8.06106 -0.087525 -0.072813 0.043204
-0.19144 6.86728 9.42818 -0.203129 0.386617 0.495345
11.77770 2.66078 10.79530 -1.003419 0.432376 0.043725
11.10214 4.46357 6.69394 0.044991 -0.093778 -0.124084
8.07094 1.45892 10.79530 1.385729 0.081044 -0.340792
7.39538 3.26171 6.69394 -0.057451 0.081567 -0.188839
9.92432 2.05985 9.42818 -0.084487 -0.410208 0.266156
-0.01814 0.85800 6.69394 -0.008940 0.051163 -0.073134
8.22659 17.68399 9.42818 0.025876 0.428061 0.151378
7.04877 15.28027 6.69394 -0.035341 -0.011473 -0.106373
5.87095 12.87656 9.42818 -0.683857 0.942192 0.062754
4.69314 10.47285 6.69394 0.009390 0.038427 -0.100874
3.51532 8.06914 9.42818 0.174099 -0.130200 0.006546
2.33750 5.66542 6.69394 -0.020120 0.044558 -0.130754
1.15968 3.26171 9.42818 0.230287 0.118037 -0.367771
6.77241 16.72233 12.45008 0.126714 -0.092267 -0.141914
8.09562 19.05421 14.14667 -0.177895 -0.013466 -0.322138
8.58295 2.18502 12.29614 0.273163 0.203826 -0.215085
10.71721 4.65772 11.59559 -0.072486 0.272653 -0.312921
11.35593 2.44385 12.50022 -0.171886 -0.080717 -0.010857
8.13420 7.23772 14.23355 -0.205008 0.160537 -0.485588
9.23194 9.58423 12.43035 0.229806 0.021892 -0.000353
10.37077 7.00765 12.38354 -0.069496 -0.224520 0.177135
7.69830 12.01661 11.81250 0.209477 0.091984 0.047316
8.55320 14.15664 12.42560 0.063093 0.006282 -0.054735
10.17894 11.93342 13.92002 -0.502149 -0.230939 -0.336923
9.49880 17.26217 12.10911 0.250400 -0.327649 -0.159640
3.20878 13.28722 12.01652 0.045553 -0.006129 -0.231884
3.79570 15.82529 12.14586 -0.090272 0.137508 -0.018566
5.60947 13.64448 13.50423 -0.008967 0.263026 0.103018
2.15365 18.22899 11.71728 -0.397929 0.157761 -0.162555
6.34331 1.26814 13.51109 -0.124855 0.026661 -0.244536
5.06103 18.40845 12.10740 -0.303196 0.074116 0.080991
4.07690 4.22284 12.33724 0.148315 -0.356569 0.103850
6.08752 6.30924 11.73716 0.238873 -0.050893 0.065666
6.81014 4.00192 12.13655 -0.180480 -0.001669 -0.054884
4.08623 9.02671 12.08343 0.238730 -0.192338 -0.039325
4.96830 11.36953 11.94317 -0.294768 -0.075370 -0.241565
6.37933 8.63727 12.39373 0.111173 0.209841 -0.022779
0.15121 5.53800 13.88223 -0.319567 0.307127 -0.019909
1.59923 7.67999 12.47009 0.202218 0.273058 0.333221
-0.39914 10.41557 12.37087 0.423343 0.194400 -0.032345
0.05513 12.88390 11.23118 0.025152 -0.168199 0.310764
2.00338 10.85637 12.28567 0.026426 -0.165749 -0.480685
-1.33164 15.01146 12.47198 0.033526 0.181448 0.131058
-0.35549 17.55526 13.33850 0.579981 -0.095107 0.364452
1.37714 14.89441 12.92915 -0.086141 -0.189256 0.561696
0.43749 0.54623 11.71158 0.395368 -0.021331 -0.207817
2.10461 2.98050 11.99973 0.175977 -0.100628 0.538873
3.58492 0.74732 12.30811 -0.243060 -0.180179 -0.027815
2.05904 5.55193 11.29906 0.085339 0.526546 -0.307945
4.69715 8.96897 14.74911 -0.386742 0.108223 0.258016
9.82678 3.49318 12.84633 0.214151 -0.346910 -0.455485
9.49488 8.09708 13.63641 0.138189 0.059143 -0.346272
8.78077 12.54554 13.18385 0.008536 -0.007331 0.079539
8.17710 17.44953 13.54630 -0.195267 0.251711 -0.075795
4.14360 14.40948 13.14132 -0.248379 -0.123237 -0.146799
5.07260 16.89344 13.22856 -0.046302 0.073067 0.154428
3.53576 18.94364 12.83132 -0.321339 -0.068350 0.183377
7.19915 2.74471 13.42627 0.195438 0.319983 -0.049192
5.48296 4.91777 13.17938 0.032038 0.107347 -0.061596
6.62430 7.09382 13.38930 0.057542 0.516041 -0.240880
5.29059 9.73968 13.30361 0.201960 0.212908 -0.268852
6.18107 12.08559 13.06236 -0.027383 -0.180787 -0.075890
1.58223 5.84140 13.01593 0.118617 0.214206 0.076135
2.51465 9.21924 12.77712 -0.360460 0.024629 0.096373
0.89053 11.01300 13.72956 -0.216721 0.043820 -0.060085
1.40873 13.21705 12.35502 0.275152 0.068050 0.672760
0.04789 15.93237 13.13536 0.169796 -0.208689 -0.243344
1.11170 18.54321 13.44244 -0.003690 0.053875 0.098679
1.89832 1.34337 12.61061 0.352191 -0.439744 0.037984
2.92079 3.66449 13.64384 -0.108932 0.360807 -0.025388
12.06684 1.06005 13.41545 0.377859 -0.206332 0.010103
10.94339 5.61838 13.55887 0.090869 -0.181848 -0.516752
10.66489 10.28771 13.50299 -0.007286 0.315700 0.005649
9.47344 15.59693 12.95000 0.034055 -0.125746 -0.085619
6.60552 9.21594 22.52842 -0.001703 -0.000489 -0.006966
2.99038 9.48699 16.44403 0.292229 0.185417 -0.837336
4.47396 9.60444 16.03954 -0.280233 0.080360 0.246127
5.38603 9.07140 17.13954 -0.123495 -1.189633 -0.017394
5.68686 9.81600 22.55219 0.014763 -0.008632 0.001355
6.38329 8.19465 22.86253 0.005286 0.012545 -0.003230
6.99934 9.18817 21.50412 -0.002111 -0.000084 0.014960
2.61575 8.44194 16.36431 0.204912 0.408740 0.060427
2.39454 10.13803 15.78003 0.006565 -0.256766 0.238079
2.80859 9.87605 17.43459 0.142128 0.031113 0.768324
4.73006 10.67599 15.88945 -0.131608 -0.077412 0.190693
1.79429 9.35080 14.26024 -0.345550 0.500352 -0.169357
7.35194 9.66455 23.19593 -0.007741 -0.006616 -0.009788
5.57185 9.87680 17.85098 0.032849 0.061333 0.341823
4.95392 8.17173 17.68608 0.314299 0.877454 -0.537219
6.35038 8.75104 16.71787 0.058887 0.090374 0.036750
-----------------------------------------------------------------------------------
total drift: -0.143339 0.083771 0.045873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -784.0149485445 eV
energy without entropy= -784.1234890325 energy(sigma->0) = -784.05112871
d Force = 0.5127700E+00[ 0.244E+00, 0.782E+00] d Energy = 0.5184713E+00-0.570E-02
d Force = 0.4593534E+03[ 0.462E+03, 0.457E+03] d Ewald = 0.4593592E+03-0.579E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.518471 1 .order -0.512770 -0.781683 -0.243857
(g-gl).g = 0.132E+01 g.g = 0.157E+01 gl.gl = 0.156E+01
g(Force) = 0.157E+01 g(Stress)= 0.000E+00 ortho =-0.861E-02
gamma = 0.84569
trial = 0.49962
opt step = 0.70744 (harmonic = 0.72616) maximal distance =0.10999112
next E = -784.066075 (d E = -0.56960)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.8505278E-01 (-0.6284304E+01)
number of electron 577.9999767 magnetization
augmentation part 8.4764289 magnetization
free energy = -0.783929888030E+03 energy without entropy= -0.784034456767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.1497083E+00 (-0.1678621E+00)
number of electron 577.9999766 magnetization
augmentation part 8.4819981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
0.7510
free energy = -0.784079596280E+03 energy without entropy= -0.784183092011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.8877146E-02 (-0.2401752E-02)
number of electron 577.9999766 magnetization
augmentation part 8.4769619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
1.1336 1.5762
free energy = -0.784070719135E+03 energy without entropy= -0.784173481018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.3925452E-02 (-0.4274827E-02)
number of electron 577.9999766 magnetization
augmentation part 8.4630648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.8181 1.0397 0.5444
free energy = -0.784066793682E+03 energy without entropy= -0.784169421726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.2121338E-05 (-0.1099754E-02)
number of electron 577.9999766 magnetization
augmentation part 8.4649966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.0103 0.9433 0.7025 0.7025
free energy = -0.784066791561E+03 energy without entropy= -0.784169009910E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.3945474E-03 (-0.2968903E-03)
number of electron 577.9999766 magnetization
augmentation part 8.4657614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0983
2.2159 0.9207 0.9207 0.8170 0.6172
free energy = -0.784066397013E+03 energy without entropy= -0.784168823868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.5768987E-04 (-0.1713498E-03)
number of electron 577.9999766 magnetization
augmentation part 8.4666699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.2424 1.1005 1.1005 0.7758 0.7758 0.4706
free energy = -0.784066339324E+03 energy without entropy= -0.784168511119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.3623426E-04 (-0.5330791E-04)
number of electron 577.9999766 magnetization
augmentation part 8.4679134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1018
2.3612 1.2194 1.2194 0.8594 0.8594 0.7593 0.4342
free energy = -0.784066375558E+03 energy without entropy= -0.784168620101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.1314060E-05 (-0.9120331E-05)
number of electron 577.9999766 magnetization
augmentation part 8.4679134 magnetization
free energy = -0.784066374244E+03 energy without entropy= -0.784168677958E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6644 2 -92.6009 3 -91.0971 4 -91.0374 5 -91.3307
6 -93.1630 7 -91.1745 8 -92.7728 9 -91.1482 10 -91.0689
11 -91.4245 12 -92.6532 13 -91.1378 14 -93.0397 15 -90.9750
16 -91.0599 17 -91.3842 18 -92.2788 19 -91.1960 20 -92.7814
21 -91.0591 22 -90.9085 23 -91.0871 24 -91.1690 25 -91.1026
26 -91.5139 27 -90.9724 28 -92.8226 29 -91.1756 30 -92.9375
31 -91.0932 32 -91.1715 33 -91.7002 34 -90.9208 35 -91.3271
36 -92.6419 37 -91.1525 38 -92.8405 39 -91.2069 40 -91.0108
41 -91.2944 42 -90.9842 43 -91.2520 44 -92.7401 45 -91.2391
46 -92.6329 47 -91.1546 48 -91.0580 49 -91.2612 50 -91.0216
51 -91.3078 52 -93.1090 53 -91.1871 54 -92.7371 55 -91.1151
56 -91.3130 57 -91.2305 58 -91.2687 59 -91.2001 60 -91.3563
61 -91.1998 62 -91.3013 63 -91.1636 64 -91.2581 65 -79.3792
66 -77.9167 67 -79.3172 68 -78.8501 69 -79.5988 70 -77.5272
71 -79.4463 72 -79.2240 73 -79.4263 74 -79.2451 75 -77.9959
76 -78.8833 77 -79.5553 78 -79.2867 79 -77.7780 80 -79.0436
81 -77.5268 82 -78.3531 83 -78.5534 84 -78.6716 85 -78.9803
86 -78.8582 87 -78.6183 88 -78.5554 89 -77.6670 90 -79.8318
91 -78.7267 92 -78.9278 93 -78.3748 94 -80.4133 95 -78.3223
96 -78.5835 97 -79.4306 98 -79.1754 99 -79.3113 100 -78.3619
101 -78.3440 102 -83.4410 103 -82.7387 104 -83.5654 105 -82.9576
106 -83.4462 107 -82.9570 108 -82.6453 109 -82.6184 110 -82.7018
111 -82.6876 112 -82.8023 113 -82.3707 114 -83.0331 115 -83.3003
116 -82.8323 117 -83.4287 118 -83.6660 119 -82.7633 120 -83.0956
121 -82.9920 122 -83.0912 123 -82.9529 124 -82.7168 125 -83.1792
126 -55.5136 127 -56.3429 128 -57.8790 129 -56.1963 130 -39.0404
131 -39.0251 132 -39.0581 133 -39.7042 134 -39.7812 135 -40.0749
136 -39.9761 137 -39.0184 138 -39.0223 139 -39.8763 140 -39.2789
141 -39.3294
E-fermi : -2.0383 XC(G=0): -3.2253 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3463 2.00000
2 -23.8736 2.00000
3 -23.6454 2.00000
4 -23.6083 2.00000
5 -23.5333 2.00000
6 -23.4920 2.00000
7 -23.3825 2.00000
8 -23.2716 2.00000
9 -23.2540 2.00000
10 -23.2135 2.00000
11 -23.1823 2.00000
12 -23.0394 2.00000
13 -22.9473 2.00000
14 -22.8774 2.00000
15 -22.8312 2.00000
16 -22.6735 2.00000
17 -22.5591 2.00000
18 -22.3886 2.00000
19 -22.2758 2.00000
20 -22.2423 2.00000
21 -22.2028 2.00000
22 -22.0947 2.00000
23 -22.0277 2.00000
24 -21.9411 2.00000
25 -21.8897 2.00000
26 -21.8335 2.00000
27 -21.7208 2.00000
28 -21.6418 2.00000
29 -21.5809 2.00000
30 -21.4769 2.00000
31 -21.4331 2.00000
32 -21.3204 2.00000
33 -21.2945 2.00000
34 -21.1508 2.00000
35 -20.9942 2.00000
36 -20.8865 2.00000
37 -20.8414 2.00000
38 -16.9756 2.00000
39 -14.9052 2.00000
40 -14.4256 2.00000
41 -13.2670 2.00000
42 -13.0770 2.00000
43 -13.0164 2.00000
44 -12.7134 2.00000
45 -12.6367 2.00000
46 -12.5601 2.00000
47 -12.5375 2.00000
48 -12.4837 2.00000
49 -12.4498 2.00000
50 -12.3645 2.00000
51 -12.3138 2.00000
52 -12.2593 2.00000
53 -12.1879 2.00000
54 -12.1397 2.00000
55 -11.9715 2.00000
56 -11.8538 2.00000
57 -11.7782 2.00000
58 -11.7389 2.00000
59 -11.6451 2.00000
60 -11.6194 2.00000
61 -11.5138 2.00000
62 -11.4644 2.00000
63 -11.4457 2.00000
64 -11.4099 2.00000
65 -11.3098 2.00000
66 -11.2554 2.00000
67 -11.1876 2.00000
68 -11.1663 2.00000
69 -11.1275 2.00000
70 -11.0467 2.00000
71 -11.0158 2.00000
72 -10.9929 2.00000
73 -10.9642 2.00000
74 -10.8600 2.00000
75 -10.6511 2.00000
76 -10.5599 2.00000
77 -10.5035 2.00000
78 -10.4503 2.00000
79 -10.4472 2.00000
80 -10.3822 2.00000
81 -10.2920 2.00000
82 -10.2500 2.00000
83 -10.1722 2.00000
84 -10.1444 2.00000
85 -10.0762 2.00000
86 -10.0402 2.00000
87 -9.9958 2.00000
88 -9.9203 2.00000
89 -9.8822 2.00000
90 -9.8416 2.00000
91 -9.8167 2.00000
92 -9.7615 2.00000
93 -9.7123 2.00000
94 -9.6854 2.00000
95 -9.6694 2.00000
96 -9.6600 2.00000
97 -9.5862 2.00000
98 -9.5796 2.00000
99 -9.5645 2.00000
100 -9.4951 2.00000
101 -9.4575 2.00000
102 -9.4252 2.00000
103 -9.3904 2.00000
104 -9.3541 2.00000
105 -9.2685 2.00000
106 -9.2197 2.00000
107 -9.1870 2.00000
108 -9.1600 2.00000
109 -9.1497 2.00000
110 -9.0753 2.00000
111 -9.0225 2.00000
112 -8.9649 2.00000
113 -8.9218 2.00000
114 -8.9071 2.00000
115 -8.8751 2.00000
116 -8.8562 2.00000
117 -8.8079 2.00000
118 -8.7507 2.00000
119 -8.7349 2.00000
120 -8.6987 2.00000
121 -8.6115 2.00000
122 -8.5849 2.00000
123 -8.5502 2.00000
124 -8.5350 2.00000
125 -8.4986 2.00000
126 -8.4873 2.00000
127 -8.4232 2.00000
128 -8.3983 2.00000
129 -8.3893 2.00000
130 -8.3416 2.00000
131 -8.2977 2.00000
132 -8.2693 2.00000
133 -8.2219 2.00000
134 -8.1749 2.00000
135 -8.1541 2.00000
136 -8.1079 2.00000
137 -8.0948 2.00000
138 -8.0524 2.00000
139 -7.9958 2.00000
140 -7.9791 2.00000
141 -7.9640 2.00000
142 -7.9197 2.00000
143 -7.9071 2.00000
144 -7.8876 2.00000
145 -7.8357 2.00000
146 -7.7831 2.00000
147 -7.7445 2.00000
148 -7.7169 2.00000
149 -7.6640 2.00000
150 -7.6321 2.00000
151 -7.5458 2.00000
152 -7.5108 2.00000
153 -7.5044 2.00000
154 -7.4739 2.00000
155 -7.4319 2.00000
156 -7.4178 2.00000
157 -7.3532 2.00000
158 -7.3285 2.00000
159 -7.3017 2.00000
160 -7.2309 2.00000
161 -7.2010 2.00000
162 -7.1814 2.00000
163 -7.1474 2.00000
164 -7.1364 2.00000
165 -7.1022 2.00000
166 -7.0882 2.00000
167 -7.0682 2.00000
168 -7.0559 2.00000
169 -7.0165 2.00000
170 -6.9900 2.00000
171 -6.9792 2.00000
172 -6.9427 2.00000
173 -6.8942 2.00000
174 -6.8608 2.00000
175 -6.8452 2.00000
176 -6.8299 2.00000
177 -6.8231 2.00000
178 -6.7990 2.00000
179 -6.7213 2.00000
180 -6.6828 2.00000
181 -6.6351 2.00000
182 -6.6026 2.00000
183 -6.5616 2.00000
184 -6.5540 2.00000
185 -6.5077 2.00000
186 -6.4782 2.00000
187 -6.4652 2.00000
188 -6.4150 2.00000
189 -6.3950 2.00000
190 -6.3602 2.00000
191 -6.3364 2.00000
192 -6.2903 2.00000
193 -6.2574 2.00000
194 -6.2416 2.00000
195 -6.2334 2.00000
196 -6.1691 2.00000
197 -6.1072 2.00000
198 -6.0911 2.00000
199 -6.0785 2.00000
200 -6.0588 2.00000
201 -6.0369 2.00000
202 -6.0081 2.00000
203 -5.9742 2.00000
204 -5.9470 2.00000
205 -5.9361 2.00000
206 -5.9028 2.00000
207 -5.8585 2.00000
208 -5.8199 2.00000
209 -5.7903 2.00000
210 -5.7737 2.00000
211 -5.7307 2.00000
212 -5.6808 2.00000
213 -5.6789 2.00000
214 -5.6393 2.00000
215 -5.6193 2.00000
216 -5.5732 2.00000
217 -5.5480 2.00000
218 -5.5474 2.00000
219 -5.4745 2.00000
220 -5.4622 2.00000
221 -5.3998 2.00000
222 -5.3356 2.00000
223 -5.2961 2.00000
224 -5.2305 2.00000
225 -5.1353 2.00000
226 -5.1267 2.00000
227 -4.9899 2.00000
228 -4.8980 2.00000
229 -4.8669 2.00000
230 -4.7595 2.00000
231 -4.7555 2.00000
232 -4.7329 2.00000
233 -4.7132 2.00000
234 -4.5865 2.00000
235 -4.5374 2.00000
236 -4.5160 2.00000
237 -4.4767 2.00000
238 -4.4661 2.00000
239 -4.4506 2.00000
240 -4.4040 2.00000
241 -4.3760 2.00000
242 -4.3734 2.00000
243 -4.3357 2.00000
244 -4.2748 2.00000
245 -4.1997 2.00000
246 -4.1957 2.00000
247 -4.1792 2.00000
248 -4.1446 2.00000
249 -4.1103 2.00000
250 -4.0396 2.00000
251 -4.0015 2.00000
252 -3.9258 2.00000
253 -3.8528 2.00000
254 -3.7884 2.00000
255 -3.7236 2.00000
256 -3.7001 2.00000
257 -3.6937 2.00000
258 -3.6650 2.00000
259 -3.5566 2.00000
260 -3.4748 2.00000
261 -3.3187 2.00000
262 -3.2782 2.00000
263 -3.2500 2.00000
264 -3.1775 2.00000
265 -3.0814 2.00000
266 -3.0257 2.00000
267 -2.9957 2.00000
268 -2.8709 2.00000
269 -2.8524 2.00000
270 -2.7833 2.00000
271 -2.7606 2.00000
272 -2.7060 2.00002
273 -2.6836 2.00005
274 -2.6599 2.00010
275 -2.6446 2.00016
276 -2.6040 2.00047
277 -2.5651 2.00125
278 -2.5175 2.00363
279 -2.4436 2.01467
280 -2.4374 2.01622
281 -2.4158 2.02260
282 -2.4052 2.02629
283 -2.3593 2.04566
284 -2.3383 2.05532
285 -2.3112 2.06598
286 -2.2139 2.01485
287 -2.1246 1.66065
288 -2.0901 1.42237
289 -2.0371 0.99007
290 -2.0179 0.82844
291 -1.9673 0.43903
292 -1.9130 0.13694
293 -1.7699 -0.06732
294 -1.6743 -0.02735
295 -1.6325 -0.01455
296 -1.5784 -0.00542
297 -1.5206 -0.00154
298 -1.4391 -0.00019
299 -1.3651 -0.00002
300 -1.3103 -0.00000
301 -1.2989 -0.00000
302 -1.2127 -0.00000
303 -1.1738 -0.00000
304 -1.0892 -0.00000
305 -1.0396 -0.00000
306 -0.9937 -0.00000
307 -0.9395 -0.00000
308 -0.8494 -0.00000
309 -0.8332 -0.00000
310 -0.7700 -0.00000
311 -0.7134 -0.00000
312 -0.6703 -0.00000
313 -0.6611 -0.00000
314 -0.6209 -0.00000
315 -0.5580 -0.00000
316 -0.4266 -0.00000
317 -0.4111 -0.00000
318 -0.3687 -0.00000
319 -0.3084 -0.00000
320 -0.2756 -0.00000
321 -0.2179 -0.00000
322 -0.1803 -0.00000
323 -0.1357 -0.00000
324 -0.1069 -0.00000
325 -0.0366 -0.00000
326 0.0125 -0.00000
327 0.0660 -0.00000
328 0.1015 -0.00000
329 0.1182 -0.00000
330 0.1482 -0.00000
331 0.2367 -0.00000
332 0.2756 -0.00000
333 0.3141 -0.00000
334 0.3752 -0.00000
335 0.3922 -0.00000
336 0.4143 -0.00000
337 0.4851 -0.00000
338 0.4944 -0.00000
339 0.5366 -0.00000
340 0.5833 -0.00000
341 0.6336 -0.00000
342 0.6615 -0.00000
343 0.6754 -0.00000
344 0.7302 -0.00000
345 0.7577 -0.00000
346 0.7858 -0.00000
347 0.7958 -0.00000
348 0.8562 -0.00000
349 0.8710 -0.00000
350 0.9663 -0.00000
351 0.9725 -0.00000
352 0.9814 -0.00000
353 1.0067 -0.00000
354 1.0721 -0.00000
355 1.1276 -0.00000
356 1.1447 -0.00000
357 1.1689 -0.00000
358 1.2057 -0.00000
359 1.2607 -0.00000
360 1.3108 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3462 2.00000
2 -23.8734 2.00000
3 -23.6371 2.00000
4 -23.6133 2.00000
5 -23.5315 2.00000
6 -23.5108 2.00000
7 -23.3735 2.00000
8 -23.2630 2.00000
9 -23.2535 2.00000
10 -23.2192 2.00000
11 -23.1732 2.00000
12 -23.0461 2.00000
13 -22.9482 2.00000
14 -22.8771 2.00000
15 -22.8317 2.00000
16 -22.6724 2.00000
17 -22.5590 2.00000
18 -22.3948 2.00000
19 -22.2794 2.00000
20 -22.2360 2.00000
21 -22.1968 2.00000
22 -22.0961 2.00000
23 -22.0283 2.00000
24 -21.9412 2.00000
25 -21.8913 2.00000
26 -21.8334 2.00000
27 -21.7257 2.00000
28 -21.6415 2.00000
29 -21.5762 2.00000
30 -21.4768 2.00000
31 -21.4332 2.00000
32 -21.3204 2.00000
33 -21.2946 2.00000
34 -21.1508 2.00000
35 -20.9942 2.00000
36 -20.8865 2.00000
37 -20.8414 2.00000
38 -16.9756 2.00000
39 -14.9052 2.00000
40 -14.4256 2.00000
41 -13.1956 2.00000
42 -13.0564 2.00000
43 -12.9520 2.00000
44 -12.8842 2.00000
45 -12.8286 2.00000
46 -12.6674 2.00000
47 -12.5861 2.00000
48 -12.4806 2.00000
49 -12.3878 2.00000
50 -12.3247 2.00000
51 -12.2077 2.00000
52 -12.1636 2.00000
53 -12.0484 2.00000
54 -12.0269 2.00000
55 -11.9533 2.00000
56 -11.8014 2.00000
57 -11.7627 2.00000
58 -11.7446 2.00000
59 -11.6690 2.00000
60 -11.6297 2.00000
61 -11.5513 2.00000
62 -11.5090 2.00000
63 -11.4588 2.00000
64 -11.4200 2.00000
65 -11.3482 2.00000
66 -11.2860 2.00000
67 -11.2621 2.00000
68 -11.2194 2.00000
69 -11.1554 2.00000
70 -11.1433 2.00000
71 -11.0767 2.00000
72 -10.9760 2.00000
73 -10.8369 2.00000
74 -10.6717 2.00000
75 -10.6194 2.00000
76 -10.5800 2.00000
77 -10.5011 2.00000
78 -10.4473 2.00000
79 -10.4323 2.00000
80 -10.3949 2.00000
81 -10.2519 2.00000
82 -10.2122 2.00000
83 -10.1836 2.00000
84 -10.1406 2.00000
85 -10.1124 2.00000
86 -10.0543 2.00000
87 -10.0209 2.00000
88 -9.9522 2.00000
89 -9.9099 2.00000
90 -9.8854 2.00000
91 -9.8553 2.00000
92 -9.8268 2.00000
93 -9.7793 2.00000
94 -9.7138 2.00000
95 -9.6877 2.00000
96 -9.6627 2.00000
97 -9.6199 2.00000
98 -9.5839 2.00000
99 -9.5452 2.00000
100 -9.5058 2.00000
101 -9.4879 2.00000
102 -9.4731 2.00000
103 -9.3920 2.00000
104 -9.3356 2.00000
105 -9.2628 2.00000
106 -9.2359 2.00000
107 -9.1702 2.00000
108 -9.1563 2.00000
109 -9.1003 2.00000
110 -9.0700 2.00000
111 -9.0500 2.00000
112 -9.0012 2.00000
113 -8.9621 2.00000
114 -8.9153 2.00000
115 -8.8985 2.00000
116 -8.8571 2.00000
117 -8.7868 2.00000
118 -8.7267 2.00000
119 -8.6829 2.00000
120 -8.6670 2.00000
121 -8.6271 2.00000
122 -8.5944 2.00000
123 -8.5613 2.00000
124 -8.5400 2.00000
125 -8.4888 2.00000
126 -8.4250 2.00000
127 -8.3986 2.00000
128 -8.3645 2.00000
129 -8.3414 2.00000
130 -8.2827 2.00000
131 -8.2536 2.00000
132 -8.2213 2.00000
133 -8.1640 2.00000
134 -8.1335 2.00000
135 -8.1118 2.00000
136 -8.0966 2.00000
137 -8.0411 2.00000
138 -8.0252 2.00000
139 -7.9814 2.00000
140 -7.9665 2.00000
141 -7.9418 2.00000
142 -7.8973 2.00000
143 -7.8536 2.00000
144 -7.8136 2.00000
145 -7.8025 2.00000
146 -7.7462 2.00000
147 -7.7243 2.00000
148 -7.6912 2.00000
149 -7.6424 2.00000
150 -7.5826 2.00000
151 -7.5445 2.00000
152 -7.5346 2.00000
153 -7.5058 2.00000
154 -7.4591 2.00000
155 -7.4433 2.00000
156 -7.4136 2.00000
157 -7.3517 2.00000
158 -7.3315 2.00000
159 -7.3028 2.00000
160 -7.2798 2.00000
161 -7.2505 2.00000
162 -7.2209 2.00000
163 -7.2070 2.00000
164 -7.1763 2.00000
165 -7.1409 2.00000
166 -7.1106 2.00000
167 -7.0970 2.00000
168 -7.0731 2.00000
169 -7.0484 2.00000
170 -7.0049 2.00000
171 -6.9693 2.00000
172 -6.9359 2.00000
173 -6.8731 2.00000
174 -6.8453 2.00000
175 -6.8430 2.00000
176 -6.8299 2.00000
177 -6.8230 2.00000
178 -6.8117 2.00000
179 -6.7687 2.00000
180 -6.7267 2.00000
181 -6.6942 2.00000
182 -6.6582 2.00000
183 -6.6103 2.00000
184 -6.5842 2.00000
185 -6.5493 2.00000
186 -6.5047 2.00000
187 -6.4844 2.00000
188 -6.4679 2.00000
189 -6.4436 2.00000
190 -6.4153 2.00000
191 -6.3605 2.00000
192 -6.3418 2.00000
193 -6.3001 2.00000
194 -6.2405 2.00000
195 -6.2268 2.00000
196 -6.1921 2.00000
197 -6.1479 2.00000
198 -6.1192 2.00000
199 -6.1060 2.00000
200 -6.0916 2.00000
201 -6.0394 2.00000
202 -6.0132 2.00000
203 -5.9649 2.00000
204 -5.9324 2.00000
205 -5.8916 2.00000
206 -5.8575 2.00000
207 -5.8041 2.00000
208 -5.7911 2.00000
209 -5.7622 2.00000
210 -5.7481 2.00000
211 -5.7060 2.00000
212 -5.6514 2.00000
213 -5.6212 2.00000
214 -5.6056 2.00000
215 -5.5880 2.00000
216 -5.5563 2.00000
217 -5.5273 2.00000
218 -5.5000 2.00000
219 -5.4549 2.00000
220 -5.4049 2.00000
221 -5.3506 2.00000
222 -5.2796 2.00000
223 -5.1933 2.00000
224 -5.1576 2.00000
225 -5.1252 2.00000
226 -5.0822 2.00000
227 -5.0392 2.00000
228 -5.0037 2.00000
229 -4.9721 2.00000
230 -4.9015 2.00000
231 -4.8689 2.00000
232 -4.8204 2.00000
233 -4.7774 2.00000
234 -4.7067 2.00000
235 -4.6697 2.00000
236 -4.6613 2.00000
237 -4.6214 2.00000
238 -4.5770 2.00000
239 -4.5143 2.00000
240 -4.4898 2.00000
241 -4.4401 2.00000
242 -4.3577 2.00000
243 -4.2755 2.00000
244 -4.2279 2.00000
245 -4.1541 2.00000
246 -4.1254 2.00000
247 -4.0067 2.00000
248 -3.9934 2.00000
249 -3.9568 2.00000
250 -3.9103 2.00000
251 -3.8686 2.00000
252 -3.8314 2.00000
253 -3.7854 2.00000
254 -3.7700 2.00000
255 -3.7003 2.00000
256 -3.6543 2.00000
257 -3.5971 2.00000
258 -3.5178 2.00000
259 -3.4779 2.00000
260 -3.4279 2.00000
261 -3.3622 2.00000
262 -3.2923 2.00000
263 -3.2512 2.00000
264 -3.2126 2.00000
265 -3.1845 2.00000
266 -3.0703 2.00000
267 -2.9479 2.00000
268 -2.9195 2.00000
269 -2.8960 2.00000
270 -2.8566 2.00000
271 -2.8208 2.00000
272 -2.7583 2.00000
273 -2.7104 2.00002
274 -2.6324 2.00022
275 -2.6102 2.00040
276 -2.5657 2.00123
277 -2.5112 2.00415
278 -2.5013 2.00509
279 -2.4770 2.00814
280 -2.4321 2.01766
281 -2.3987 2.02873
282 -2.3429 2.05322
283 -2.3199 2.06295
284 -2.2573 2.06476
285 -2.2348 2.04645
286 -2.2118 2.01064
287 -2.1847 1.94114
288 -2.1300 1.69282
289 -2.1025 1.51330
290 -2.0028 0.70491
291 -1.9101 0.12489
292 -1.8315 -0.05657
293 -1.8084 -0.06899
294 -1.7554 -0.06244
295 -1.6798 -0.02946
296 -1.6307 -0.01411
297 -1.5732 -0.00487
298 -1.4953 -0.00084
299 -1.4528 -0.00028
300 -1.4106 -0.00008
301 -1.3603 -0.00002
302 -1.2381 -0.00000
303 -1.1937 -0.00000
304 -1.0822 -0.00000
305 -1.0470 -0.00000
306 -0.9792 -0.00000
307 -0.9377 -0.00000
308 -0.8513 -0.00000
309 -0.8168 -0.00000
310 -0.7942 -0.00000
311 -0.6953 -0.00000
312 -0.6786 -0.00000
313 -0.5508 -0.00000
314 -0.5340 -0.00000
315 -0.4970 -0.00000
316 -0.4441 -0.00000
317 -0.3707 -0.00000
318 -0.3219 -0.00000
319 -0.2582 -0.00000
320 -0.2325 -0.00000
321 -0.1730 -0.00000
322 -0.1276 -0.00000
323 -0.0934 -0.00000
324 -0.0453 -0.00000
325 -0.0064 -0.00000
326 0.0359 -0.00000
327 0.0711 -0.00000
328 0.0951 -0.00000
329 0.1393 -0.00000
330 0.1710 -0.00000
331 0.2060 -0.00000
332 0.2756 -0.00000
333 0.3033 -0.00000
334 0.3294 -0.00000
335 0.3894 -0.00000
336 0.4176 -0.00000
337 0.4551 -0.00000
338 0.4875 -0.00000
339 0.5284 -0.00000
340 0.5681 -0.00000
341 0.6172 -0.00000
342 0.6489 -0.00000
343 0.6949 -0.00000
344 0.7304 -0.00000
345 0.7582 -0.00000
346 0.7949 -0.00000
347 0.8224 -0.00000
348 0.9308 -0.00000
349 0.9701 -0.00000
350 0.9863 -0.00000
351 1.0050 -0.00000
352 1.0510 -0.00000
353 1.0649 -0.00000
354 1.0760 -0.00000
355 1.1272 -0.00000
356 1.1443 -0.00000
357 1.1825 -0.00000
358 1.2034 -0.00000
359 1.2520 -0.00000
360 1.2741 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3463 2.00000
2 -23.8736 2.00000
3 -23.6455 2.00000
4 -23.6087 2.00000
5 -23.5334 2.00000
6 -23.4913 2.00000
7 -23.3791 2.00000
8 -23.2847 2.00000
9 -23.2440 2.00000
10 -23.2198 2.00000
11 -23.1731 2.00000
12 -23.0450 2.00000
13 -22.9492 2.00000
14 -22.8646 2.00000
15 -22.8393 2.00000
16 -22.6738 2.00000
17 -22.5591 2.00000
18 -22.3892 2.00000
19 -22.2745 2.00000
20 -22.2425 2.00000
21 -22.2039 2.00000
22 -22.0941 2.00000
23 -22.0275 2.00000
24 -21.9414 2.00000
25 -21.8896 2.00000
26 -21.8335 2.00000
27 -21.7208 2.00000
28 -21.6418 2.00000
29 -21.5810 2.00000
30 -21.4769 2.00000
31 -21.4331 2.00000
32 -21.3203 2.00000
33 -21.2945 2.00000
34 -21.1507 2.00000
35 -20.9942 2.00000
36 -20.8865 2.00000
37 -20.8414 2.00000
38 -16.9757 2.00000
39 -14.9052 2.00000
40 -14.4256 2.00000
41 -13.2552 2.00000
42 -13.1300 2.00000
43 -12.9606 2.00000
44 -12.7396 2.00000
45 -12.6223 2.00000
46 -12.5567 2.00000
47 -12.5390 2.00000
48 -12.4879 2.00000
49 -12.4195 2.00000
50 -12.3670 2.00000
51 -12.3247 2.00000
52 -12.2898 2.00000
53 -12.2471 2.00000
54 -12.0966 2.00000
55 -11.9159 2.00000
56 -11.8048 2.00000
57 -11.7808 2.00000
58 -11.7300 2.00000
59 -11.6817 2.00000
60 -11.6174 2.00000
61 -11.5945 2.00000
62 -11.4636 2.00000
63 -11.4363 2.00000
64 -11.3994 2.00000
65 -11.3134 2.00000
66 -11.2916 2.00000
67 -11.2057 2.00000
68 -11.1659 2.00000
69 -11.1206 2.00000
70 -11.0860 2.00000
71 -11.0285 2.00000
72 -10.9541 2.00000
73 -10.9309 2.00000
74 -10.7177 2.00000
75 -10.6561 2.00000
76 -10.5575 2.00000
77 -10.5025 2.00000
78 -10.4618 2.00000
79 -10.4473 2.00000
80 -10.3811 2.00000
81 -10.3184 2.00000
82 -10.2634 2.00000
83 -10.2106 2.00000
84 -10.1745 2.00000
85 -10.0678 2.00000
86 -10.0472 2.00000
87 -10.0116 2.00000
88 -9.9320 2.00000
89 -9.9112 2.00000
90 -9.8392 2.00000
91 -9.8320 2.00000
92 -9.7550 2.00000
93 -9.7221 2.00000
94 -9.6999 2.00000
95 -9.6646 2.00000
96 -9.6481 2.00000
97 -9.6002 2.00000
98 -9.5664 2.00000
99 -9.5080 2.00000
100 -9.4942 2.00000
101 -9.4545 2.00000
102 -9.4073 2.00000
103 -9.3856 2.00000
104 -9.3361 2.00000
105 -9.2949 2.00000
106 -9.2099 2.00000
107 -9.1753 2.00000
108 -9.1455 2.00000
109 -9.0976 2.00000
110 -9.0922 2.00000
111 -9.0371 2.00000
112 -8.9703 2.00000
113 -8.9344 2.00000
114 -8.9092 2.00000
115 -8.8672 2.00000
116 -8.8529 2.00000
117 -8.8145 2.00000
118 -8.7549 2.00000
119 -8.7172 2.00000
120 -8.6841 2.00000
121 -8.6117 2.00000
122 -8.5844 2.00000
123 -8.5638 2.00000
124 -8.5353 2.00000
125 -8.5156 2.00000
126 -8.4687 2.00000
127 -8.4487 2.00000
128 -8.4053 2.00000
129 -8.3765 2.00000
130 -8.3607 2.00000
131 -8.3147 2.00000
132 -8.2600 2.00000
133 -8.2073 2.00000
134 -8.2006 2.00000
135 -8.1539 2.00000
136 -8.1219 2.00000
137 -8.0913 2.00000
138 -8.0534 2.00000
139 -8.0091 2.00000
140 -7.9939 2.00000
141 -7.9531 2.00000
142 -7.9401 2.00000
143 -7.8744 2.00000
144 -7.8419 2.00000
145 -7.8275 2.00000
146 -7.7892 2.00000
147 -7.7594 2.00000
148 -7.7124 2.00000
149 -7.6562 2.00000
150 -7.6265 2.00000
151 -7.5675 2.00000
152 -7.5297 2.00000
153 -7.4880 2.00000
154 -7.4676 2.00000
155 -7.4378 2.00000
156 -7.3985 2.00000
157 -7.3393 2.00000
158 -7.3140 2.00000
159 -7.2940 2.00000
160 -7.2448 2.00000
161 -7.1996 2.00000
162 -7.1830 2.00000
163 -7.1572 2.00000
164 -7.1385 2.00000
165 -7.1127 2.00000
166 -7.0924 2.00000
167 -7.0816 2.00000
168 -7.0421 2.00000
169 -7.0295 2.00000
170 -6.9789 2.00000
171 -6.9531 2.00000
172 -6.9339 2.00000
173 -6.8711 2.00000
174 -6.8453 2.00000
175 -6.8441 2.00000
176 -6.8299 2.00000
177 -6.8230 2.00000
178 -6.8010 2.00000
179 -6.7379 2.00000
180 -6.6987 2.00000
181 -6.6621 2.00000
182 -6.6303 2.00000
183 -6.5858 2.00000
184 -6.5372 2.00000
185 -6.5094 2.00000
186 -6.4899 2.00000
187 -6.4741 2.00000
188 -6.4274 2.00000
189 -6.3876 2.00000
190 -6.3596 2.00000
191 -6.3294 2.00000
192 -6.2923 2.00000
193 -6.2725 2.00000
194 -6.2434 2.00000
195 -6.2018 2.00000
196 -6.1819 2.00000
197 -6.1311 2.00000
198 -6.1097 2.00000
199 -6.0758 2.00000
200 -6.0630 2.00000
201 -6.0452 2.00000
202 -6.0220 2.00000
203 -5.9846 2.00000
204 -5.9576 2.00000
205 -5.9372 2.00000
206 -5.8786 2.00000
207 -5.8611 2.00000
208 -5.8288 2.00000
209 -5.8000 2.00000
210 -5.7523 2.00000
211 -5.7289 2.00000
212 -5.6913 2.00000
213 -5.6488 2.00000
214 -5.6337 2.00000
215 -5.6277 2.00000
216 -5.5710 2.00000
217 -5.5523 2.00000
218 -5.5432 2.00000
219 -5.5132 2.00000
220 -5.4584 2.00000
221 -5.4453 2.00000
222 -5.3716 2.00000
223 -5.1981 2.00000
224 -5.1343 2.00000
225 -5.0909 2.00000
226 -5.0126 2.00000
227 -4.8912 2.00000
228 -4.8650 2.00000
229 -4.8059 2.00000
230 -4.7690 2.00000
231 -4.7316 2.00000
232 -4.6943 2.00000
233 -4.6822 2.00000
234 -4.6489 2.00000
235 -4.5790 2.00000
236 -4.5459 2.00000
237 -4.5158 2.00000
238 -4.5045 2.00000
239 -4.4695 2.00000
240 -4.4472 2.00000
241 -4.4163 2.00000
242 -4.3673 2.00000
243 -4.3414 2.00000
244 -4.2839 2.00000
245 -4.2637 2.00000
246 -4.2366 2.00000
247 -4.1877 2.00000
248 -4.1708 2.00000
249 -4.1390 2.00000
250 -4.0864 2.00000
251 -4.0419 2.00000
252 -4.0008 2.00000
253 -3.9333 2.00000
254 -3.8320 2.00000
255 -3.7184 2.00000
256 -3.6873 2.00000
257 -3.5751 2.00000
258 -3.5135 2.00000
259 -3.4826 2.00000
260 -3.4562 2.00000
261 -3.3370 2.00000
262 -3.2879 2.00000
263 -3.2617 2.00000
264 -3.2032 2.00000
265 -3.1666 2.00000
266 -2.9918 2.00000
267 -2.9260 2.00000
268 -2.8831 2.00000
269 -2.8285 2.00000
270 -2.7831 2.00000
271 -2.7540 2.00001
272 -2.7007 2.00003
273 -2.6787 2.00006
274 -2.6378 2.00019
275 -2.6043 2.00047
276 -2.5830 2.00080
277 -2.5310 2.00272
278 -2.5113 2.00415
279 -2.4865 2.00681
280 -2.4755 2.00837
281 -2.4344 2.01703
282 -2.4138 2.02328
283 -2.3778 2.03729
284 -2.3472 2.05128
285 -2.3268 2.06022
286 -2.2973 2.06953
287 -2.2719 2.06984
288 -2.1767 1.91398
289 -2.1467 1.78462
290 -1.8641 -0.01216
291 -1.8044 -0.06989
292 -1.7272 -0.05025
293 -1.7234 -0.04850
294 -1.6623 -0.02309
295 -1.5978 -0.00788
296 -1.5802 -0.00561
297 -1.5208 -0.00155
298 -1.4338 -0.00016
299 -1.3977 -0.00006
300 -1.3551 -0.00002
301 -1.2660 -0.00000
302 -1.2096 -0.00000
303 -1.1166 -0.00000
304 -1.0898 -0.00000
305 -1.0353 -0.00000
306 -0.9341 -0.00000
307 -0.9225 -0.00000
308 -0.8918 -0.00000
309 -0.8404 -0.00000
310 -0.7950 -0.00000
311 -0.7621 -0.00000
312 -0.6983 -0.00000
313 -0.6467 -0.00000
314 -0.6048 -0.00000
315 -0.5594 -0.00000
316 -0.5115 -0.00000
317 -0.4476 -0.00000
318 -0.3935 -0.00000
319 -0.3415 -0.00000
320 -0.2714 -0.00000
321 -0.2094 -0.00000
322 -0.1795 -0.00000
323 -0.1233 -0.00000
324 -0.0583 -0.00000
325 -0.0247 -0.00000
326 -0.0149 -0.00000
327 0.0627 -0.00000
328 0.1268 -0.00000
329 0.1689 -0.00000
330 0.1977 -0.00000
331 0.2397 -0.00000
332 0.2678 -0.00000
333 0.3118 -0.00000
334 0.3325 -0.00000
335 0.3470 -0.00000
336 0.3857 -0.00000
337 0.4313 -0.00000
338 0.4620 -0.00000
339 0.4861 -0.00000
340 0.5423 -0.00000
341 0.5911 -0.00000
342 0.6179 -0.00000
343 0.6721 -0.00000
344 0.7049 -0.00000
345 0.7503 -0.00000
346 0.8099 -0.00000
347 0.8534 -0.00000
348 0.8681 -0.00000
349 0.9559 -0.00000
350 0.9813 -0.00000
351 0.9979 -0.00000
352 1.0115 -0.00000
353 1.0662 -0.00000
354 1.1006 -0.00000
355 1.1452 -0.00000
356 1.1826 -0.00000
357 1.1992 -0.00000
358 1.2150 -0.00000
359 1.2689 -0.00000
360 1.2706 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3462 2.00000
2 -23.8734 2.00000
3 -23.6376 2.00000
4 -23.6127 2.00000
5 -23.5329 2.00000
6 -23.5105 2.00000
7 -23.3670 2.00000
8 -23.2780 2.00000
9 -23.2463 2.00000
10 -23.2217 2.00000
11 -23.1657 2.00000
12 -23.0509 2.00000
13 -22.9483 2.00000
14 -22.8684 2.00000
15 -22.8375 2.00000
16 -22.6727 2.00000
17 -22.5591 2.00000
18 -22.3948 2.00000
19 -22.2790 2.00000
20 -22.2360 2.00000
21 -22.1974 2.00000
22 -22.0956 2.00000
23 -22.0281 2.00000
24 -21.9416 2.00000
25 -21.8911 2.00000
26 -21.8335 2.00000
27 -21.7256 2.00000
28 -21.6415 2.00000
29 -21.5762 2.00000
30 -21.4768 2.00000
31 -21.4331 2.00000
32 -21.3203 2.00000
33 -21.2946 2.00000
34 -21.1508 2.00000
35 -20.9941 2.00000
36 -20.8864 2.00000
37 -20.8414 2.00000
38 -16.9756 2.00000
39 -14.9052 2.00000
40 -14.4256 2.00000
41 -13.1858 2.00000
42 -13.0723 2.00000
43 -12.9725 2.00000
44 -12.8863 2.00000
45 -12.7498 2.00000
46 -12.6976 2.00000
47 -12.6147 2.00000
48 -12.5090 2.00000
49 -12.3561 2.00000
50 -12.2937 2.00000
51 -12.2243 2.00000
52 -12.1608 2.00000
53 -12.0881 2.00000
54 -11.9867 2.00000
55 -11.9383 2.00000
56 -11.8286 2.00000
57 -11.7734 2.00000
58 -11.6942 2.00000
59 -11.6649 2.00000
60 -11.6360 2.00000
61 -11.5701 2.00000
62 -11.5331 2.00000
63 -11.4777 2.00000
64 -11.4436 2.00000
65 -11.3783 2.00000
66 -11.3548 2.00000
67 -11.2320 2.00000
68 -11.1803 2.00000
69 -11.1592 2.00000
70 -11.1045 2.00000
71 -10.9751 2.00000
72 -10.9016 2.00000
73 -10.8478 2.00000
74 -10.7865 2.00000
75 -10.6236 2.00000
76 -10.5756 2.00000
77 -10.5024 2.00000
78 -10.4583 2.00000
79 -10.4013 2.00000
80 -10.3712 2.00000
81 -10.2785 2.00000
82 -10.2447 2.00000
83 -10.1745 2.00000
84 -10.1535 2.00000
85 -10.1190 2.00000
86 -10.0615 2.00000
87 -10.0384 2.00000
88 -9.9476 2.00000
89 -9.9161 2.00000
90 -9.8958 2.00000
91 -9.8690 2.00000
92 -9.8115 2.00000
93 -9.7807 2.00000
94 -9.7054 2.00000
95 -9.6693 2.00000
96 -9.6499 2.00000
97 -9.6248 2.00000
98 -9.5858 2.00000
99 -9.5431 2.00000
100 -9.5141 2.00000
101 -9.4822 2.00000
102 -9.4344 2.00000
103 -9.3886 2.00000
104 -9.3651 2.00000
105 -9.2725 2.00000
106 -9.2056 2.00000
107 -9.1830 2.00000
108 -9.1556 2.00000
109 -9.1009 2.00000
110 -9.0545 2.00000
111 -9.0173 2.00000
112 -8.9919 2.00000
113 -8.9835 2.00000
114 -8.9418 2.00000
115 -8.9040 2.00000
116 -8.8610 2.00000
117 -8.7724 2.00000
118 -8.7359 2.00000
119 -8.7023 2.00000
120 -8.6416 2.00000
121 -8.6081 2.00000
122 -8.5846 2.00000
123 -8.5477 2.00000
124 -8.5235 2.00000
125 -8.4758 2.00000
126 -8.4515 2.00000
127 -8.4025 2.00000
128 -8.3902 2.00000
129 -8.3531 2.00000
130 -8.3018 2.00000
131 -8.2468 2.00000
132 -8.2173 2.00000
133 -8.1718 2.00000
134 -8.1509 2.00000
135 -8.1134 2.00000
136 -8.0929 2.00000
137 -8.0498 2.00000
138 -8.0296 2.00000
139 -7.9840 2.00000
140 -7.9735 2.00000
141 -7.9314 2.00000
142 -7.8935 2.00000
143 -7.8605 2.00000
144 -7.8096 2.00000
145 -7.7845 2.00000
146 -7.7437 2.00000
147 -7.7121 2.00000
148 -7.6514 2.00000
149 -7.6260 2.00000
150 -7.5902 2.00000
151 -7.5644 2.00000
152 -7.5379 2.00000
153 -7.4991 2.00000
154 -7.4733 2.00000
155 -7.4473 2.00000
156 -7.3962 2.00000
157 -7.3698 2.00000
158 -7.3436 2.00000
159 -7.3015 2.00000
160 -7.2842 2.00000
161 -7.2629 2.00000
162 -7.2265 2.00000
163 -7.1882 2.00000
164 -7.1677 2.00000
165 -7.1356 2.00000
166 -7.1096 2.00000
167 -7.0939 2.00000
168 -7.0415 2.00000
169 -7.0310 2.00000
170 -7.0059 2.00000
171 -6.9664 2.00000
172 -6.9331 2.00000
173 -6.8986 2.00000
174 -6.8461 2.00000
175 -6.8452 2.00000
176 -6.8299 2.00000
177 -6.8230 2.00000
178 -6.8184 2.00000
179 -6.7765 2.00000
180 -6.7461 2.00000
181 -6.7201 2.00000
182 -6.6782 2.00000
183 -6.6271 2.00000
184 -6.5700 2.00000
185 -6.5579 2.00000
186 -6.5086 2.00000
187 -6.4943 2.00000
188 -6.4607 2.00000
189 -6.4498 2.00000
190 -6.3935 2.00000
191 -6.3716 2.00000
192 -6.3305 2.00000
193 -6.2822 2.00000
194 -6.2507 2.00000
195 -6.2173 2.00000
196 -6.1831 2.00000
197 -6.1568 2.00000
198 -6.1257 2.00000
199 -6.0969 2.00000
200 -6.0841 2.00000
201 -6.0490 2.00000
202 -6.0269 2.00000
203 -5.9654 2.00000
204 -5.9430 2.00000
205 -5.8780 2.00000
206 -5.8642 2.00000
207 -5.8429 2.00000
208 -5.7858 2.00000
209 -5.7591 2.00000
210 -5.7436 2.00000
211 -5.7066 2.00000
212 -5.6869 2.00000
213 -5.6423 2.00000
214 -5.6032 2.00000
215 -5.5748 2.00000
216 -5.5561 2.00000
217 -5.5274 2.00000
218 -5.4973 2.00000
219 -5.4659 2.00000
220 -5.4264 2.00000
221 -5.3310 2.00000
222 -5.2265 2.00000
223 -5.1652 2.00000
224 -5.1422 2.00000
225 -5.1195 2.00000
226 -5.0886 2.00000
227 -5.0078 2.00000
228 -4.9614 2.00000
229 -4.9201 2.00000
230 -4.8703 2.00000
231 -4.8078 2.00000
232 -4.7847 2.00000
233 -4.7613 2.00000
234 -4.7267 2.00000
235 -4.6885 2.00000
236 -4.6395 2.00000
237 -4.6019 2.00000
238 -4.5454 2.00000
239 -4.5202 2.00000
240 -4.4289 2.00000
241 -4.3913 2.00000
242 -4.3729 2.00000
243 -4.3490 2.00000
244 -4.2465 2.00000
245 -4.2038 2.00000
246 -4.1758 2.00000
247 -4.1378 2.00000
248 -4.0927 2.00000
249 -4.0565 2.00000
250 -3.9844 2.00000
251 -3.9356 2.00000
252 -3.8707 2.00000
253 -3.8092 2.00000
254 -3.7269 2.00000
255 -3.6857 2.00000
256 -3.6211 2.00000
257 -3.5447 2.00000
258 -3.4893 2.00000
259 -3.4185 2.00000
260 -3.3550 2.00000
261 -3.3373 2.00000
262 -3.2697 2.00000
263 -3.2415 2.00000
264 -3.2113 2.00000
265 -3.1902 2.00000
266 -3.0781 2.00000
267 -2.9727 2.00000
268 -2.9533 2.00000
269 -2.9053 2.00000
270 -2.8596 2.00000
271 -2.7797 2.00000
272 -2.6955 2.00003
273 -2.6866 2.00005
274 -2.6542 2.00012
275 -2.6135 2.00037
276 -2.5419 2.00214
277 -2.5373 2.00237
278 -2.5128 2.00402
279 -2.4689 2.00946
280 -2.4581 2.01146
281 -2.4088 2.02498
282 -2.3565 2.04697
283 -2.3346 2.05695
284 -2.3151 2.06468
285 -2.2583 2.06529
286 -2.2015 1.98810
287 -2.1678 1.88041
288 -2.1270 1.67511
289 -2.0839 1.37482
290 -2.0356 0.97719
291 -1.9802 0.53064
292 -1.8306 -0.05737
293 -1.7744 -0.06850
294 -1.7058 -0.04040
295 -1.6502 -0.01928
296 -1.5715 -0.00471
297 -1.4958 -0.00085
298 -1.4459 -0.00023
299 -1.4201 -0.00011
300 -1.3734 -0.00003
301 -1.3103 -0.00000
302 -1.2677 -0.00000
303 -1.2051 -0.00000
304 -1.0982 -0.00000
305 -1.0551 -0.00000
306 -0.9936 -0.00000
307 -0.9320 -0.00000
308 -0.8795 -0.00000
309 -0.8035 -0.00000
310 -0.7778 -0.00000
311 -0.7386 -0.00000
312 -0.6737 -0.00000
313 -0.5775 -0.00000
314 -0.5450 -0.00000
315 -0.4722 -0.00000
316 -0.4686 -0.00000
317 -0.4099 -0.00000
318 -0.3331 -0.00000
319 -0.2967 -0.00000
320 -0.2506 -0.00000
321 -0.1877 -0.00000
322 -0.1367 -0.00000
323 -0.0983 -0.00000
324 -0.0446 -0.00000
325 0.0087 -0.00000
326 0.0415 -0.00000
327 0.0823 -0.00000
328 0.1200 -0.00000
329 0.1746 -0.00000
330 0.2035 -0.00000
331 0.2416 -0.00000
332 0.2937 -0.00000
333 0.3319 -0.00000
334 0.3701 -0.00000
335 0.4091 -0.00000
336 0.4402 -0.00000
337 0.4734 -0.00000
338 0.5053 -0.00000
339 0.5316 -0.00000
340 0.5722 -0.00000
341 0.5864 -0.00000
342 0.6096 -0.00000
343 0.6661 -0.00000
344 0.6839 -0.00000
345 0.7051 -0.00000
346 0.7497 -0.00000
347 0.7985 -0.00000
348 0.8377 -0.00000
349 0.8816 -0.00000
350 0.9277 -0.00000
351 0.9526 -0.00000
352 0.9867 -0.00000
353 1.0146 -0.00000
354 1.0553 -0.00000
355 1.0967 -0.00000
356 1.1541 -0.00000
357 1.1696 -0.00000
358 1.2082 -0.00000
359 1.2303 -0.00000
360 1.2831 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3462 2.00000
2 -23.8734 2.00000
3 -23.6368 2.00000
4 -23.6139 2.00000
5 -23.5327 2.00000
6 -23.5100 2.00000
7 -23.3690 2.00000
8 -23.2758 2.00000
9 -23.2458 2.00000
10 -23.2214 2.00000
11 -23.1670 2.00000
12 -23.0522 2.00000
13 -22.9478 2.00000
14 -22.8634 2.00000
15 -22.8421 2.00000
16 -22.6726 2.00000
17 -22.5591 2.00000
18 -22.3944 2.00000
19 -22.2801 2.00000
20 -22.2357 2.00000
21 -22.1969 2.00000
22 -22.0956 2.00000
23 -22.0282 2.00000
24 -21.9416 2.00000
25 -21.8911 2.00000
26 -21.8335 2.00000
27 -21.7257 2.00000
28 -21.6415 2.00000
29 -21.5762 2.00000
30 -21.4768 2.00000
31 -21.4332 2.00000
32 -21.3203 2.00000
33 -21.2946 2.00000
34 -21.1508 2.00000
35 -20.9942 2.00000
36 -20.8865 2.00000
37 -20.8414 2.00000
38 -16.9756 2.00000
39 -14.9052 2.00000
40 -14.4256 2.00000
41 -13.1956 2.00000
42 -13.0365 2.00000
43 -12.9738 2.00000
44 -12.8999 2.00000
45 -12.8257 2.00000
46 -12.6746 2.00000
47 -12.5362 2.00000
48 -12.4888 2.00000
49 -12.3882 2.00000
50 -12.3219 2.00000
51 -12.2263 2.00000
52 -12.2010 2.00000
53 -12.0571 2.00000
54 -11.9570 2.00000
55 -11.9076 2.00000
56 -11.8518 2.00000
57 -11.8054 2.00000
58 -11.7237 2.00000
59 -11.6688 2.00000
60 -11.6398 2.00000
61 -11.5478 2.00000
62 -11.5112 2.00000
63 -11.4529 2.00000
64 -11.4213 2.00000
65 -11.3773 2.00000
66 -11.3442 2.00000
67 -11.2606 2.00000
68 -11.2093 2.00000
69 -11.1785 2.00000
70 -11.1273 2.00000
71 -11.0179 2.00000
72 -10.9325 2.00000
73 -10.7068 2.00000
74 -10.6706 2.00000
75 -10.6315 2.00000
76 -10.5818 2.00000
77 -10.5351 2.00000
78 -10.4731 2.00000
79 -10.4438 2.00000
80 -10.3670 2.00000
81 -10.3436 2.00000
82 -10.2683 2.00000
83 -10.1852 2.00000
84 -10.1785 2.00000
85 -10.1149 2.00000
86 -10.0761 2.00000
87 -10.0173 2.00000
88 -9.9542 2.00000
89 -9.9110 2.00000
90 -9.8831 2.00000
91 -9.8466 2.00000
92 -9.8014 2.00000
93 -9.7368 2.00000
94 -9.7048 2.00000
95 -9.6734 2.00000
96 -9.6455 2.00000
97 -9.6209 2.00000
98 -9.5724 2.00000
99 -9.5459 2.00000
100 -9.5156 2.00000
101 -9.4759 2.00000
102 -9.4516 2.00000
103 -9.4025 2.00000
104 -9.3314 2.00000
105 -9.2518 2.00000
106 -9.2325 2.00000
107 -9.1872 2.00000
108 -9.1444 2.00000
109 -9.1153 2.00000
110 -9.0747 2.00000
111 -9.0621 2.00000
112 -9.0012 2.00000
113 -8.9502 2.00000
114 -8.9243 2.00000
115 -8.8815 2.00000
116 -8.8530 2.00000
117 -8.7756 2.00000
118 -8.7448 2.00000
119 -8.7039 2.00000
120 -8.6713 2.00000
121 -8.6373 2.00000
122 -8.6029 2.00000
123 -8.5367 2.00000
124 -8.5246 2.00000
125 -8.4743 2.00000
126 -8.4462 2.00000
127 -8.3990 2.00000
128 -8.3770 2.00000
129 -8.3120 2.00000
130 -8.2693 2.00000
131 -8.2507 2.00000
132 -8.2171 2.00000
133 -8.2103 2.00000
134 -8.1535 2.00000
135 -8.1346 2.00000
136 -8.0752 2.00000
137 -8.0468 2.00000
138 -8.0182 2.00000
139 -7.9965 2.00000
140 -7.9702 2.00000
141 -7.9168 2.00000
142 -7.8935 2.00000
143 -7.8648 2.00000
144 -7.8263 2.00000
145 -7.7957 2.00000
146 -7.7544 2.00000
147 -7.7019 2.00000
148 -7.6700 2.00000
149 -7.6376 2.00000
150 -7.5815 2.00000
151 -7.5495 2.00000
152 -7.5282 2.00000
153 -7.4986 2.00000
154 -7.4669 2.00000
155 -7.4154 2.00000
156 -7.3958 2.00000
157 -7.3583 2.00000
158 -7.3363 2.00000
159 -7.3188 2.00000
160 -7.2989 2.00000
161 -7.2579 2.00000
162 -7.2460 2.00000
163 -7.1913 2.00000
164 -7.1533 2.00000
165 -7.1309 2.00000
166 -7.1088 2.00000
167 -7.0960 2.00000
168 -7.0758 2.00000
169 -7.0362 2.00000
170 -7.0055 2.00000
171 -6.9731 2.00000
172 -6.9005 2.00000
173 -6.8902 2.00000
174 -6.8454 2.00000
175 -6.8436 2.00000
176 -6.8299 2.00000
177 -6.8230 2.00000
178 -6.8093 2.00000
179 -6.7801 2.00000
180 -6.7630 2.00000
181 -6.7119 2.00000
182 -6.6745 2.00000
183 -6.6196 2.00000
184 -6.5920 2.00000
185 -6.5550 2.00000
186 -6.5276 2.00000
187 -6.4992 2.00000
188 -6.4642 2.00000
189 -6.4339 2.00000
190 -6.4068 2.00000
191 -6.3747 2.00000
192 -6.3432 2.00000
193 -6.2792 2.00000
194 -6.2431 2.00000
195 -6.2075 2.00000
196 -6.1817 2.00000
197 -6.1395 2.00000
198 -6.1233 2.00000
199 -6.1003 2.00000
200 -6.0820 2.00000
201 -6.0392 2.00000
202 -6.0027 2.00000
203 -5.9559 2.00000
204 -5.9360 2.00000
205 -5.9069 2.00000
206 -5.8866 2.00000
207 -5.8467 2.00000
208 -5.7879 2.00000
209 -5.7740 2.00000
210 -5.7335 2.00000
211 -5.7148 2.00000
212 -5.6727 2.00000
213 -5.6471 2.00000
214 -5.6034 2.00000
215 -5.5997 2.00000
216 -5.5644 2.00000
217 -5.5459 2.00000
218 -5.4920 2.00000
219 -5.4557 2.00000
220 -5.4100 2.00000
221 -5.2892 2.00000
222 -5.2389 2.00000
223 -5.1810 2.00000
224 -5.1259 2.00000
225 -5.1004 2.00000
226 -5.0772 2.00000
227 -4.9962 2.00000
228 -4.9622 2.00000
229 -4.8986 2.00000
230 -4.8524 2.00000
231 -4.8378 2.00000
232 -4.7814 2.00000
233 -4.7404 2.00000
234 -4.7256 2.00000
235 -4.6795 2.00000
236 -4.6549 2.00000
237 -4.5995 2.00000
238 -4.5573 2.00000
239 -4.5110 2.00000
240 -4.4991 2.00000
241 -4.4559 2.00000
242 -4.3985 2.00000
243 -4.3584 2.00000
244 -4.3057 2.00000
245 -4.1898 2.00000
246 -4.1679 2.00000
247 -4.1270 2.00000
248 -4.0731 2.00000
249 -4.0107 2.00000
250 -3.9565 2.00000
251 -3.9043 2.00000
252 -3.8738 2.00000
253 -3.7847 2.00000
254 -3.7441 2.00000
255 -3.6573 2.00000
256 -3.5685 2.00000
257 -3.5452 2.00000
258 -3.5063 2.00000
259 -3.4421 2.00000
260 -3.4084 2.00000
261 -3.3489 2.00000
262 -3.2736 2.00000
263 -3.2543 2.00000
264 -3.1967 2.00000
265 -3.1030 2.00000
266 -3.0795 2.00000
267 -3.0221 2.00000
268 -2.9790 2.00000
269 -2.8836 2.00000
270 -2.8142 2.00000
271 -2.7804 2.00000
272 -2.7487 2.00001
273 -2.7155 2.00002
274 -2.6374 2.00019
275 -2.5935 2.00062
276 -2.5754 2.00097
277 -2.5578 2.00148
278 -2.5241 2.00316
279 -2.5040 2.00481
280 -2.4317 2.01776
281 -2.3855 2.03400
282 -2.3361 2.05627
283 -2.3146 2.06485
284 -2.2710 2.06965
285 -2.2586 2.06542
286 -2.2139 2.01473
287 -2.1900 1.95742
288 -2.1547 1.82352
289 -2.1212 1.63957
290 -1.9144 0.14295
291 -1.9009 0.08964
292 -1.8599 -0.02002
293 -1.7985 -0.07070
294 -1.7211 -0.04744
295 -1.7041 -0.03967
296 -1.6478 -0.01857
297 -1.5442 -0.00264
298 -1.4530 -0.00028
299 -1.4226 -0.00012
300 -1.3703 -0.00002
301 -1.2814 -0.00000
302 -1.2225 -0.00000
303 -1.2104 -0.00000
304 -1.0880 -0.00000
305 -1.0587 -0.00000
306 -0.9827 -0.00000
307 -0.9525 -0.00000
308 -0.8349 -0.00000
309 -0.8190 -0.00000
310 -0.7762 -0.00000
311 -0.6918 -0.00000
312 -0.6494 -0.00000
313 -0.6156 -0.00000
314 -0.5378 -0.00000
315 -0.5012 -0.00000
316 -0.4291 -0.00000
317 -0.3994 -0.00000
318 -0.3617 -0.00000
319 -0.3040 -0.00000
320 -0.2313 -0.00000
321 -0.1722 -0.00000
322 -0.1301 -0.00000
323 -0.1091 -0.00000
324 -0.0351 -0.00000
325 0.0177 -0.00000
326 0.0425 -0.00000
327 0.0911 -0.00000
328 0.1343 -0.00000
329 0.1644 -0.00000
330 0.1922 -0.00000
331 0.2247 -0.00000
332 0.2604 -0.00000
333 0.3133 -0.00000
334 0.3470 -0.00000
335 0.3842 -0.00000
336 0.4143 -0.00000
337 0.4433 -0.00000
338 0.5192 -0.00000
339 0.5380 -0.00000
340 0.5687 -0.00000
341 0.5871 -0.00000
342 0.6399 -0.00000
343 0.6848 -0.00000
344 0.7191 -0.00000
345 0.7523 -0.00000
346 0.7644 -0.00000
347 0.8135 -0.00000
348 0.8299 -0.00000
349 0.8716 -0.00000
350 0.9034 -0.00000
351 0.9238 -0.00000
352 0.9867 -0.00000
353 1.0170 -0.00000
354 1.0800 -0.00000
355 1.1090 -0.00000
356 1.1342 -0.00000
357 1.1496 -0.00000
358 1.1974 -0.00000
359 1.2260 -0.00000
360 1.2545 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.487 27.195 0.003 0.018 -0.000 0.006 0.034 -0.001
27.195 37.957 0.005 0.025 -0.001 0.008 0.048 -0.001
0.003 0.005 4.329 0.001 -0.002 8.075 0.002 -0.003
0.018 0.025 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.000 -0.001 -0.002 -0.000 4.325 -0.003 -0.000 8.067
0.006 0.008 8.075 0.002 -0.003 15.074 0.003 -0.005
0.034 0.048 0.002 8.072 -0.000 0.003 15.068 -0.000
-0.001 -0.001 -0.003 -0.000 8.067 -0.005 -0.000 15.059
total augmentation occupancy for first ion, spin component: 1
6.787 -3.114 -0.786 1.789 0.081 0.299 -0.692 -0.034
-3.114 1.741 0.542 -1.407 -0.043 -0.180 0.480 0.019
-0.786 0.542 2.642 -0.377 -0.422 -0.715 0.115 0.237
1.789 -1.407 -0.377 3.929 -0.163 0.109 -1.144 0.078
0.081 -0.043 -0.422 -0.163 3.347 0.240 0.079 -0.848
0.299 -0.180 -0.715 0.109 0.240 0.216 -0.037 -0.096
-0.692 0.480 0.115 -1.144 0.079 -0.037 0.356 -0.030
-0.034 0.019 0.237 0.078 -0.848 -0.096 -0.030 0.241
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 176117.56485174902.11811************ -227.29150 -53.52469 61.24787
Hartree180700.78135179748.04506************ -216.99307 -67.79273 81.54645
E(xc) -2228.06488 -2224.04948 -2223.04655 -1.89545 0.09128 0.25164
Local ************************353194.80848 389.98742 130.96524 -147.62546
n-local 2007.39097 1885.99888 1923.14101 41.74873 -1.27835 -4.37361
augment -166.28358 -152.00029 -169.55527 -4.96589 0.38040 0.47332
Kinetic 7462.45459 7398.52037 7395.95065 30.98305 -2.84945 9.94516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.4460826 -35.1761674 -25.7784566 11.5732946 5.9916955 1.4653663
in kB -6.0109637 -7.1806722 -5.2622744 2.3625096 1.2231122 0.2991319
external PRESSURE = -6.1513034 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.181E+01 -.397E+02 0.184E+03 0.213E+01 0.388E+02 -.190E+03 -.469E+00 0.133E+00 0.590E+01 0.194E-02 -.836E-02 -.710E-02
-.309E+02 0.267E+02 0.176E+03 0.300E+02 -.270E+02 -.182E+03 -.621E+00 0.363E+00 0.657E+01 -.128E-02 -.208E-02 -.103E-01
0.236E+01 -.479E+01 0.402E+03 -.235E+01 0.489E+01 -.404E+03 0.133E-01 -.186E+00 0.166E+01 -.205E-02 0.965E-02 -.399E-02
0.245E+01 -.357E+01 0.403E+03 -.238E+01 0.369E+01 -.404E+03 0.750E-01 0.179E-01 0.160E+01 -.144E-02 0.422E-02 -.370E-02
-.137E+01 0.108E+02 0.285E+03 0.218E+01 -.103E+02 -.285E+03 -.313E+00 -.977E+00 0.408E+00 -.155E-02 -.459E-02 -.738E-02
0.186E+02 -.299E+02 0.169E+03 -.196E+02 0.328E+02 -.177E+03 0.155E+01 -.475E+01 0.696E+01 -.866E-03 0.796E-02 -.760E-02
0.151E+01 -.250E+01 0.512E+03 -.165E+01 0.304E+01 -.515E+03 0.175E+00 -.576E+00 0.264E+01 -.244E-02 0.719E-02 0.204E-02
0.142E+02 -.708E+02 0.179E+03 -.152E+02 0.707E+02 -.186E+03 0.177E+01 -.150E-01 0.809E+01 -.411E-03 0.106E-01 -.299E-02
-.730E+01 -.260E+01 0.419E+03 0.749E+01 0.249E+01 -.420E+03 0.480E-01 0.975E-01 0.163E+01 0.104E-02 0.139E-01 0.166E-02
0.540E+01 -.184E+01 0.410E+03 -.557E+01 0.163E+01 -.412E+03 0.173E+00 0.173E+00 0.142E+01 -.145E-02 0.150E-01 0.641E-03
0.349E+01 -.112E+02 0.285E+03 -.449E+01 0.106E+02 -.286E+03 0.836E+00 0.370E+00 0.902E+00 -.166E-02 0.121E-01 -.314E-02
-.943E+01 0.957E+00 0.189E+03 0.991E+01 -.134E+01 -.194E+03 -.747E+00 0.306E+00 0.371E+01 0.251E-04 0.623E-02 0.584E-02
-.159E+01 -.210E+01 0.517E+03 0.173E+01 0.196E+01 -.519E+03 -.109E+00 0.111E+00 0.269E+01 -.635E-03 0.144E-01 -.940E-03
-.244E+02 0.223E+02 0.219E+03 0.245E+02 -.223E+02 -.229E+03 -.411E+00 -.702E+00 0.109E+02 0.229E-03 0.226E-02 0.614E-02
-.404E+01 0.509E+01 0.420E+03 0.387E+01 -.514E+01 -.421E+03 -.265E-01 -.141E+00 0.117E+01 0.696E-03 -.928E-02 0.209E-02
-.764E+01 0.345E+01 0.408E+03 0.784E+01 -.334E+01 -.409E+03 -.245E+00 -.162E+00 0.147E+01 -.327E-03 -.407E-02 0.271E-02
-.205E+02 0.497E+01 0.298E+03 0.200E+02 -.516E+01 -.298E+03 0.514E+00 0.391E+00 0.456E+00 0.481E-03 0.550E-02 0.479E-02
-.565E+02 0.306E+02 0.202E+03 0.547E+02 -.294E+02 -.206E+03 0.150E+01 -.128E+01 0.270E+01 -.701E-03 -.677E-02 0.415E-04
-.383E+01 0.341E+01 0.519E+03 0.374E+01 -.351E+01 -.522E+03 0.449E-01 0.126E+00 0.251E+01 0.100E-02 -.744E-02 -.332E-02
-.417E+02 0.290E+02 0.193E+03 0.414E+02 -.304E+02 -.201E+03 -.523E+00 0.380E+01 0.917E+01 0.132E-02 -.657E-02 -.450E-02
-.380E+00 0.626E+01 0.411E+03 0.382E+00 -.593E+01 -.412E+03 -.275E+00 -.499E+00 0.167E+01 -.337E-02 -.131E-01 -.426E-02
-.479E+01 0.749E+01 0.403E+03 0.489E+01 -.716E+01 -.404E+03 0.506E-01 -.157E+00 0.118E+01 0.282E-02 -.144E-01 -.376E-02
-.934E+01 0.196E+02 0.300E+03 0.100E+02 -.191E+02 -.299E+03 -.323E+00 -.762E+00 -.130E+01 0.646E-03 -.123E-01 -.369E-03
-.193E+01 0.443E+01 0.514E+03 0.198E+01 -.386E+01 -.517E+03 0.392E-02 -.642E+00 0.288E+01 0.373E-03 -.136E-01 0.120E-03
-.389E+01 -.482E+01 0.405E+03 0.403E+01 0.434E+01 -.406E+03 0.451E-01 0.489E+00 0.157E+01 0.383E-02 -.130E-02 -.505E-02
-.754E+01 -.937E+01 0.276E+03 0.676E+01 0.922E+01 -.277E+03 0.374E+00 0.863E+00 0.167E+01 0.194E-02 -.912E-02 -.698E-02
0.431E+01 0.196E+01 0.399E+03 -.434E+01 -.210E+01 -.400E+03 -.797E-01 0.119E+00 0.107E+01 -.640E-03 -.811E-02 -.633E-02
-.934E+01 -.101E+02 0.172E+03 0.105E+02 0.861E+01 -.179E+03 -.102E+01 0.222E+01 0.670E+01 -.457E-04 0.307E-02 -.758E-02
-.777E+00 -.130E+01 0.509E+03 0.844E+00 0.861E+00 -.512E+03 -.490E-01 0.419E+00 0.249E+01 0.154E-02 -.307E-02 0.166E-02
0.455E+02 -.225E+02 0.156E+03 -.445E+02 0.220E+02 -.164E+03 0.445E+00 0.150E+01 0.779E+01 0.193E-02 0.738E-02 -.587E-02
-.219E+00 -.264E+01 0.512E+03 0.473E+00 0.268E+01 -.516E+03 -.282E+00 -.449E-02 0.304E+01 0.132E-02 0.167E-02 0.190E-02
0.213E+00 -.108E+02 0.424E+03 0.380E-02 0.106E+02 -.425E+03 -.496E-01 0.754E-03 0.154E+01 0.699E-03 0.144E-01 -.715E-03
0.390E+01 -.277E+02 0.287E+03 -.435E+01 0.277E+02 -.288E+03 0.112E+00 0.485E+00 0.211E+01 -.491E-04 0.955E-02 -.429E-02
-.621E+01 -.105E+02 0.408E+03 0.618E+01 0.103E+02 -.409E+03 0.766E-01 0.129E+00 0.101E+01 0.285E-02 0.138E-01 -.238E-02
-.130E+02 -.798E+01 0.291E+03 0.117E+02 0.749E+01 -.291E+03 0.109E+01 0.318E+00 -.111E+00 0.132E-02 0.608E-02 -.657E-02
-.446E+01 -.258E+02 0.216E+03 0.564E+01 0.250E+02 -.222E+03 -.891E+00 0.178E+00 0.693E+01 0.305E-02 0.976E-02 0.289E-03
-.181E+01 -.692E+01 0.519E+03 0.182E+01 0.649E+01 -.522E+03 -.106E-01 0.435E+00 0.299E+01 0.127E-02 0.138E-01 0.580E-03
0.190E+02 0.507E+02 0.182E+03 -.203E+02 -.513E+02 -.192E+03 -.328E-01 0.143E+01 0.108E+02 -.274E-02 0.828E-02 0.131E-02
0.377E+01 -.333E+01 0.521E+03 -.367E+01 0.321E+01 -.523E+03 -.130E+00 0.243E+00 0.257E+01 -.934E-03 0.145E-01 -.393E-03
0.574E+01 0.332E+01 0.405E+03 -.595E+01 -.331E+01 -.406E+03 0.519E-02 -.113E+00 0.128E+01 0.274E-03 0.300E-02 0.292E-02
0.130E+02 0.119E+02 0.287E+03 -.120E+02 -.114E+02 -.287E+03 -.108E+01 -.554E+00 0.201E+00 -.913E-03 0.928E-02 0.364E-02
0.356E+01 0.304E+01 0.423E+03 -.364E+01 -.275E+01 -.424E+03 0.156E+00 -.114E+00 0.133E+01 0.705E-04 0.837E-02 0.209E-02
-.105E+01 0.308E+01 0.323E+03 0.514E+00 -.325E+01 -.323E+03 0.932E+00 -.485E+00 -.546E+00 0.457E-03 0.118E-01 0.395E-03
0.356E+02 -.261E+02 0.193E+03 -.361E+02 0.281E+02 -.199E+03 0.850E+00 -.485E+01 0.358E+01 0.594E-03 -.303E-02 0.506E-02
0.407E+01 0.166E+01 0.519E+03 -.400E+01 -.194E+01 -.522E+03 -.615E-01 0.235E+00 0.258E+01 0.502E-04 0.503E-02 -.291E-02
0.163E+02 -.349E+02 0.179E+03 -.168E+02 0.348E+02 -.185E+03 0.616E+00 -.128E+01 0.660E+01 -.955E-03 -.887E-03 0.285E-02
-.261E+00 0.143E+01 0.513E+03 0.199E+00 -.177E+01 -.516E+03 0.303E-01 0.389E+00 0.273E+01 -.272E-03 -.569E-03 -.308E-02
0.274E+01 0.558E+01 0.405E+03 -.284E+01 -.571E+01 -.407E+03 0.922E-01 0.283E+00 0.165E+01 -.204E-02 -.177E-01 -.308E-02
-.303E+01 0.184E+01 0.280E+03 0.331E+01 -.191E+01 -.280E+03 -.359E+00 0.299E+00 0.406E+00 -.944E-03 -.978E-02 0.728E-03
0.815E+01 0.316E+01 0.416E+03 -.799E+01 -.337E+01 -.418E+03 -.255E+00 0.153E+00 0.147E+01 -.104E-02 -.144E-01 0.871E-03
0.162E+02 -.910E+01 0.283E+03 -.161E+02 0.877E+01 -.283E+03 -.321E+00 0.743E+00 0.540E+00 0.144E-04 -.506E-02 0.362E-02
-.549E+01 0.664E+01 0.162E+03 0.543E+01 -.730E+01 -.170E+03 -.965E+00 0.114E+01 0.810E+01 -.588E-03 -.129E-01 -.517E-02
0.290E+01 0.264E+01 0.515E+03 -.281E+01 -.301E+01 -.518E+03 -.475E-01 0.291E+00 0.255E+01 -.111E-02 -.164E-01 -.187E-02
0.125E+02 0.306E+02 0.153E+03 -.119E+02 -.302E+02 -.159E+03 0.779E+00 -.243E+00 0.597E+01 0.212E-02 -.970E-02 -.534E-02
-.145E+01 0.415E+01 0.511E+03 0.154E+01 -.418E+01 -.514E+03 -.152E+00 0.131E+00 0.277E+01 0.169E-02 -.163E-01 -.138E-02
0.644E+01 0.145E+02 0.279E+03 -.663E+01 -.144E+02 -.279E+03 0.106E+00 -.464E+00 -.866E-01 -.342E-04 -.140E-01 -.668E-02
0.230E+01 0.294E+01 0.513E+03 -.235E+01 -.262E+01 -.516E+03 0.383E-01 -.262E+00 0.229E+01 -.215E-02 -.106E-01 0.925E-03
0.119E+02 -.169E+01 0.281E+03 -.107E+02 0.232E+01 -.281E+03 -.122E+01 -.212E+00 -.328E+00 -.802E-03 0.123E-02 -.916E-02
-.123E+01 -.505E+01 0.512E+03 0.112E+01 0.500E+01 -.514E+03 0.797E-01 0.247E-01 0.247E+01 0.299E-03 0.118E-01 0.167E-02
-.100E+02 -.258E+02 0.302E+03 0.975E+01 0.256E+02 -.302E+03 -.420E+00 0.114E+01 0.198E+00 0.154E-02 0.135E-01 -.361E-03
-.190E+01 -.725E+00 0.523E+03 0.225E+01 0.876E+00 -.526E+03 -.338E+00 -.121E+00 0.279E+01 0.373E-03 0.105E-01 -.214E-02
0.505E+01 0.910E+01 0.311E+03 -.400E+01 -.907E+01 -.311E+03 -.880E+00 -.162E+00 -.189E+00 0.360E-04 -.270E-04 0.496E-02
0.113E+01 0.366E+01 0.521E+03 -.112E+01 -.326E+01 -.524E+03 -.345E-01 -.342E+00 0.271E+01 -.183E-03 -.110E-01 -.237E-02
0.162E+02 0.133E+02 0.303E+03 -.132E+02 -.120E+02 -.303E+03 -.273E+01 -.122E+01 -.679E+00 -.973E-03 -.138E-01 -.371E-02
-.247E+02 0.327E+02 -.342E+03 0.328E+02 -.441E+02 0.351E+03 -.800E+01 0.113E+02 -.894E+01 0.259E-02 0.884E-02 -.905E-02
0.492E+02 -.234E+02 -.772E+03 -.622E+02 0.280E+02 0.792E+03 0.128E+02 -.437E+01 -.197E+02 0.555E-02 -.596E-02 -.390E-02
-.445E+02 0.311E+02 -.295E+03 0.511E+02 -.360E+02 0.303E+03 -.630E+01 0.516E+01 -.850E+01 0.452E-02 -.127E-01 -.112E-01
0.106E+02 0.272E+02 -.361E+02 -.314E+01 -.357E+02 0.341E+02 -.755E+01 0.875E+01 0.169E+01 0.109E-01 -.132E-01 -.974E-03
0.176E+02 0.165E+02 -.397E+03 -.174E+02 -.135E+02 0.406E+03 -.297E+00 -.312E+01 -.892E+01 -.242E-02 -.144E-01 -.489E-02
-.493E+02 0.933E+02 -.738E+03 0.499E+02 -.104E+03 0.758E+03 -.804E+00 0.105E+02 -.210E+02 0.503E-03 0.101E-01 0.513E-02
-.405E+01 0.106E+02 -.274E+03 -.413E+01 -.104E+02 0.287E+03 0.838E+01 -.211E+00 -.134E+02 0.117E-02 0.885E-02 0.873E-02
-.130E+02 -.308E+02 -.269E+03 0.156E+02 0.412E+02 0.272E+03 -.263E+01 -.107E+02 -.281E+01 -.787E-02 -.384E-02 0.123E-01
-.288E+02 0.461E+02 -.730E+02 0.253E+02 -.682E+02 0.664E+02 0.378E+01 0.223E+02 0.662E+01 -.209E-02 0.130E-01 0.183E-02
0.534E+01 -.803E+02 -.322E+03 -.125E+02 0.859E+02 0.321E+03 0.723E+01 -.560E+01 0.112E+01 0.609E-03 0.936E-02 -.279E-02
-.344E+02 -.699E+02 -.716E+03 0.496E+02 0.791E+02 0.733E+03 -.155E+02 -.964E+01 -.175E+02 -.161E-01 0.303E-02 -.276E-02
0.748E+00 0.140E+02 -.210E+03 -.229E+00 -.149E+02 0.215E+03 -.256E+00 0.563E+00 -.448E+01 0.944E-03 0.452E-02 -.916E-02
0.881E+01 -.561E+02 -.185E+03 -.102E+02 0.580E+02 0.187E+03 0.151E+01 -.188E+01 -.232E+01 0.190E-02 0.924E-02 0.211E-02
-.264E+02 -.575E+02 -.246E+03 0.301E+02 0.654E+02 0.248E+03 -.374E+01 -.780E+01 -.213E+01 0.966E-04 0.788E-02 -.115E-01
-.498E+02 -.103E+03 -.642E+03 0.631E+02 0.112E+03 0.655E+03 -.133E+02 -.883E+01 -.126E+02 -.371E-02 0.556E-02 0.534E-03
-.201E+02 0.570E+02 -.856E+02 0.255E+02 -.755E+02 0.845E+02 -.575E+01 0.186E+02 0.101E+01 0.556E-03 -.189E-02 -.105E-01
0.314E+02 -.232E+01 -.658E+03 -.459E+02 0.275E+01 0.670E+03 0.144E+02 -.209E+00 -.123E+02 0.108E-02 -.151E-01 -.159E-02
-.345E+02 -.639E+02 -.206E+03 0.478E+02 0.705E+02 0.197E+03 -.137E+02 -.654E+01 0.947E+01 0.254E-02 -.666E-03 -.104E-01
-.570E+02 0.286E+02 -.327E+03 0.603E+02 -.278E+02 0.320E+03 -.309E+01 -.118E+01 0.678E+01 -.526E-02 -.182E-02 0.101E-02
0.243E+01 0.162E+01 -.613E+02 -.136E+02 0.167E+02 0.608E+02 0.114E+02 -.184E+02 0.524E+00 0.289E-02 0.136E-02 0.322E-03
-.436E+02 0.671E+02 -.235E+03 0.500E+02 -.779E+02 0.237E+03 -.659E+01 0.108E+02 -.287E+01 -.543E-02 -.108E-01 -.591E-02
0.615E+02 0.620E+02 -.115E+03 -.625E+02 -.668E+02 0.108E+03 0.151E+01 0.463E+01 0.610E+01 -.314E-02 0.372E-02 0.986E-02
-.380E+02 -.178E+02 -.113E+03 0.391E+02 0.599E+01 0.114E+03 -.152E+01 0.117E+02 -.101E+01 0.390E-02 0.127E-01 0.460E-02
-.127E+03 0.284E+01 -.230E+03 0.145E+03 -.835E+00 0.225E+03 -.174E+02 -.165E+01 0.481E+01 0.565E-02 0.201E-02 0.107E-01
0.632E+01 0.519E+02 -.715E+03 -.293E+01 -.580E+02 0.733E+03 -.369E+01 0.640E+01 -.178E+02 0.141E-02 0.476E-02 0.101E-01
0.781E+02 0.777E+01 -.349E+03 -.889E+02 -.601E+01 0.367E+03 0.110E+02 -.142E+01 -.177E+02 0.239E-02 0.170E-03 0.853E-02
0.639E+02 0.674E+02 -.271E+03 -.648E+02 -.760E+02 0.268E+03 0.138E+01 0.872E+01 0.268E+01 0.207E-03 0.108E-01 0.843E-02
0.713E+02 -.380E+02 0.598E+02 -.821E+02 0.430E+02 -.658E+02 0.109E+02 -.517E+01 0.621E+01 -.458E-02 0.147E-01 0.260E-03
0.529E+01 -.184E+02 -.229E+03 0.395E+01 0.300E+02 0.216E+03 -.928E+01 -.118E+02 0.126E+02 0.519E-02 0.484E-02 0.545E-02
0.174E+02 0.194E+01 -.366E+03 -.211E+02 -.131E+02 0.377E+03 0.355E+01 0.113E+02 -.104E+02 0.201E-03 0.132E-01 -.755E-02
0.328E+02 -.290E+02 -.610E+03 -.538E+02 0.420E+02 0.613E+03 0.216E+02 -.131E+02 -.233E+01 0.900E-02 -.239E-02 0.186E-02
-.180E+01 -.577E+02 -.534E+03 0.189E+02 0.606E+02 0.539E+03 -.172E+02 -.315E+01 -.376E+01 0.196E-02 0.357E-02 0.580E-02
0.163E+02 -.568E+01 -.843E+02 -.237E+02 0.138E+02 0.813E+02 0.785E+01 -.821E+01 0.272E+01 0.556E-03 -.746E-02 -.569E-02
0.601E+02 0.486E+02 -.221E+03 -.739E+02 -.456E+02 0.220E+03 0.140E+02 -.291E+01 0.106E+01 0.228E-02 -.198E-01 -.878E-02
0.160E+00 -.469E+02 -.323E+03 0.373E+01 0.561E+02 0.331E+03 -.402E+01 -.943E+01 -.807E+01 -.435E-02 -.812E-02 -.663E-02
0.223E+02 0.973E+01 0.562E+02 -.219E+02 -.130E+02 -.656E+02 -.252E+00 0.379E+01 0.904E+01 0.142E-02 -.902E-02 0.670E-02
-.181E+02 0.115E+03 -.611E+03 0.155E+02 -.140E+03 0.601E+03 0.217E+01 0.247E+02 0.101E+02 -.667E-02 0.476E-02 0.319E-02
0.368E+02 -.153E+02 -.273E+03 -.349E+02 0.176E+02 0.275E+03 -.166E+01 -.263E+01 -.253E+01 -.481E-03 -.837E-02 -.537E-04
-.543E+02 -.111E+02 -.322E+03 0.521E+02 0.998E+01 0.324E+03 0.229E+01 0.117E+01 -.243E+01 0.362E-02 0.263E-02 -.233E-02
0.437E+01 -.117E+02 -.289E+03 -.265E+00 0.107E+02 0.287E+03 -.423E+01 0.105E+01 0.130E+01 -.602E-02 0.656E-02 -.653E-02
0.809E+01 0.343E+02 -.343E+03 -.488E+01 -.330E+02 0.344E+03 -.339E+01 -.125E+01 -.164E+01 -.153E-02 -.206E-02 -.662E-02
0.151E+02 -.442E+02 -.318E+03 -.815E+01 0.432E+02 0.314E+03 -.719E+01 0.701E+00 0.418E+01 -.123E-02 0.489E-02 -.287E-02
0.125E+02 -.851E+00 -.351E+03 -.133E+02 0.148E+01 0.353E+03 0.795E+00 -.548E+00 -.140E+01 -.191E-03 0.251E-02 -.507E-02
-.204E+01 0.232E+02 -.251E+03 0.254E+01 -.198E+02 0.253E+03 -.796E+00 -.355E+01 -.140E+01 0.108E-02 -.434E-02 -.573E-02
-.137E+02 -.285E+02 -.361E+03 0.119E+02 0.246E+02 0.359E+03 0.196E+01 0.417E+01 0.140E+01 0.145E-02 -.586E-02 -.222E-02
0.198E+01 0.104E+02 -.339E+03 -.146E+01 -.880E+01 0.340E+03 -.565E+00 -.148E+01 -.716E+00 -.175E-02 -.250E-02 0.883E-04
0.120E+02 0.684E+02 -.292E+03 -.858E+01 -.692E+02 0.292E+03 -.344E+01 0.127E+01 -.697E+00 -.509E-02 0.920E-03 -.140E-02
-.454E+02 -.683E+02 -.255E+03 0.456E+02 0.638E+02 0.257E+03 0.718E-01 0.465E+01 -.220E+01 -.270E-02 -.293E-05 0.583E-02
-.472E+02 0.188E+01 -.277E+03 0.439E+02 -.144E+01 0.279E+03 0.329E+01 -.550E+00 -.191E+01 -.532E-03 0.262E-02 -.217E-02
-.306E+02 0.265E+02 -.276E+03 0.260E+02 -.300E+02 0.276E+03 0.460E+01 0.371E+01 0.557E+00 0.437E-02 -.105E-02 -.854E-03
0.403E+02 0.228E+02 -.213E+03 -.408E+02 -.205E+02 0.211E+03 0.292E-01 -.239E+01 0.159E+01 0.223E-02 -.919E-03 0.477E-02
0.335E+02 -.341E+02 -.393E+03 -.323E+02 0.385E+02 0.389E+03 -.139E+01 -.424E+01 0.306E+01 0.105E-03 0.174E-02 0.296E-02
0.200E+02 0.510E+01 -.183E+03 -.218E+02 -.143E+01 0.183E+03 0.204E+01 -.348E+01 0.389E+00 0.339E-03 0.600E-02 -.114E-02
-.824E+01 -.151E+02 -.286E+03 0.951E+01 0.171E+02 0.283E+03 -.932E+00 -.212E+01 0.253E+01 0.212E-02 0.243E-02 -.450E-02
-.330E+02 -.610E+01 -.371E+03 0.341E+02 0.318E+01 0.371E+03 -.111E+01 0.292E+01 -.467E+00 0.246E-02 -.131E-02 -.408E-02
0.104E+02 0.239E+02 -.249E+03 -.112E+02 -.207E+02 0.251E+03 0.113E+01 -.382E+01 -.129E+01 -.105E-02 -.664E-02 -.189E-02
0.880E+01 0.312E+02 -.412E+03 -.965E+01 -.266E+02 0.410E+03 0.705E+00 -.419E+01 0.132E+01 0.119E-02 -.335E-02 0.267E-02
-.264E+02 -.247E+02 -.337E+03 0.266E+02 0.214E+02 0.337E+03 0.120E-02 0.324E+01 -.102E+00 0.133E-02 -.876E-03 -.438E-02
0.494E+02 0.314E+02 -.342E+03 -.453E+02 -.341E+02 0.342E+03 -.395E+01 0.268E+01 -.589E+00 -.333E-02 -.117E-02 0.127E-02
-.161E+02 0.393E+02 -.326E+03 0.152E+02 -.386E+02 0.327E+03 0.815E+00 -.388E+00 -.128E+00 0.119E-02 -.393E-02 -.315E-02
0.136E+02 -.135E+02 -.283E+03 -.168E+02 0.153E+02 0.285E+03 0.318E+01 -.201E+01 -.193E+01 -.255E-02 0.260E-02 -.595E-02
-.530E+01 0.352E+00 -.272E+03 0.532E+01 -.377E+00 0.272E+03 -.246E-01 0.244E-01 -.138E+00 -.132E-02 0.123E-02 -.819E-04
0.135E+03 -.248E+01 -.557E+03 -.135E+03 0.183E+01 0.557E+03 -.422E-01 0.815E+00 -.611E+00 0.115E-02 0.230E-02 0.860E-02
-.350E+01 -.750E+02 -.552E+03 0.263E+01 0.774E+02 0.558E+03 0.566E+00 -.305E+01 -.539E+01 -.162E-02 0.368E-03 -.994E-02
-.821E+02 0.368E+02 -.592E+03 0.822E+02 -.381E+02 0.592E+03 0.180E+00 -.309E+00 -.339E+00 -.606E-02 0.434E-02 0.929E-02
0.436E+02 -.298E+02 -.693E+02 -.481E+02 0.328E+02 0.695E+02 0.459E+01 -.300E+01 -.130E+00 -.268E-03 0.261E-03 -.214E-03
0.981E+01 0.508E+02 -.793E+02 -.109E+02 -.559E+02 0.809E+02 0.111E+01 0.511E+01 -.168E+01 -.234E-03 0.345E-03 -.561E-04
-.217E+02 0.152E+01 -.332E+02 0.237E+02 -.166E+01 0.281E+02 -.197E+01 0.143E+00 0.510E+01 -.522E-03 0.343E-03 0.483E-03
0.408E+02 0.600E+02 -.132E+03 -.424E+02 -.647E+02 0.131E+03 0.180E+01 0.504E+01 0.436E+00 0.171E-03 -.219E-03 0.145E-02
0.490E+02 -.394E+02 -.108E+03 -.519E+02 0.423E+02 0.105E+03 0.285E+01 -.316E+01 0.315E+01 0.229E-03 0.870E-03 0.863E-03
0.312E+02 -.246E+02 -.182E+03 -.323E+02 0.270E+02 0.188E+03 0.112E+01 -.216E+01 -.555E+01 0.442E-03 0.421E-03 0.151E-02
-.166E+02 -.792E+02 -.126E+03 0.180E+02 0.852E+02 0.125E+03 -.143E+01 -.554E+01 0.724E+00 -.102E-02 -.138E-03 0.308E-03
0.229E+02 0.863E+01 -.125E+03 -.236E+02 -.891E+01 0.126E+03 0.404E+00 0.705E+00 -.183E+01 0.690E-06 0.463E-03 0.145E-02
-.371E+02 -.221E+02 -.904E+02 0.408E+02 0.244E+02 0.937E+02 -.374E+01 -.225E+01 -.335E+01 -.286E-03 0.187E-03 -.115E-03
-.228E+02 -.432E+02 -.168E+03 0.240E+02 0.480E+02 0.173E+03 -.113E+01 -.432E+01 -.388E+01 -.157E-02 0.833E-03 0.175E-02
0.102E+02 0.565E+02 -.159E+03 -.118E+02 -.598E+02 0.161E+03 0.184E+01 0.410E+01 -.237E+01 -.135E-02 0.323E-03 0.205E-02
-.631E+02 0.214E+02 -.121E+03 0.674E+02 -.227E+02 0.120E+03 -.461E+01 0.159E+01 0.201E+01 -.854E-03 0.284E-03 0.114E-02
-----------------------------------------------------------------------------------------------
0.163E+02 -.873E+01 -.466E+02 -.426E-13 -.234E-12 -.787E-11 -.164E+02 0.875E+01 0.467E+02 -.648E-02 0.380E-01 -.126E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.150563 -0.860916 0.066465
-2.39143 18.28492 10.79530 -1.466116 0.060710 0.538464
8.90215 15.88120 8.06106 0.017529 -0.076936 0.028893
0.13751 17.08306 8.06106 0.141080 0.138682 0.047038
-0.53805 18.88584 9.42818 0.488644 -0.466750 0.284630
-1.04031 14.67935 10.79530 0.549557 -1.917724 -0.921312
-1.71587 16.48213 6.69394 0.039976 -0.037713 -0.079224
7.72433 13.47749 10.79530 0.777945 -0.050802 0.225187
6.54652 11.07378 8.06106 0.245823 -0.002762 -0.003839
10.25328 12.27563 8.06106 -0.000717 -0.022121 -0.053316
9.57771 14.07842 9.42818 -0.172037 -0.187318 0.397638
9.07546 9.87192 10.79530 -0.265032 -0.074159 -0.976302
8.39990 11.67470 6.69394 0.031926 -0.016934 -0.155035
5.36870 8.67006 10.79530 -0.231482 -0.698478 1.551068
4.19088 6.26635 8.06106 -0.198252 -0.193780 -0.011573
7.89764 7.46821 8.06106 -0.044674 -0.056958 0.038476
7.22208 9.27099 9.42818 0.024646 0.201346 0.482545
6.71982 5.06449 10.79530 -0.364864 -0.033072 -0.754690
6.04426 6.86728 6.69394 -0.045442 0.020337 -0.033405
3.01306 3.86264 10.79530 -0.849964 2.378599 0.889372
1.83524 1.45892 8.06106 -0.275973 -0.190192 0.096722
5.54200 2.66078 8.06106 0.155270 0.161239 0.007407
4.86644 4.46357 9.42818 0.336075 -0.325885 -0.210337
3.68862 2.05985 6.69394 0.054270 -0.089561 -0.082426
3.84427 18.28492 8.06106 0.184865 0.012377 0.011962
6.21756 0.85800 9.42818 -0.405047 0.700905 0.467386
10.59988 0.25707 8.06106 -0.106984 -0.029491 -0.099814
6.37321 17.08306 10.79530 0.125268 0.712114 -0.022140
5.69765 18.88584 6.69394 0.020275 -0.020937 -0.115516
2.66645 15.88120 10.79530 1.445931 1.018956 -0.244110
1.99089 17.68399 6.69394 -0.026056 0.037406 -0.196651
1.48863 13.47749 8.06106 0.169199 -0.170244 -0.014743
0.81307 15.28027 9.42818 -0.334939 0.447016 0.520625
5.19539 14.67935 8.06106 0.045292 -0.025605 -0.018024
4.51983 16.48213 9.42818 -0.266902 -0.170188 -0.037531
4.01758 12.27563 10.79530 0.294962 -0.570240 1.025891
3.34201 14.07842 6.69394 0.005405 0.016813 -0.167151
0.31082 11.07378 10.79530 -1.311033 0.880190 1.009084
-0.36475 12.87656 6.69394 -0.030862 0.133125 -0.061693
-0.86700 8.67006 8.06106 -0.203164 -0.098826 -0.005217
-1.54256 10.47285 9.42818 -0.010028 -0.000640 0.457319
2.83976 9.87192 8.06106 0.082258 0.177379 0.059084
2.16420 11.67470 9.42818 0.400775 -0.647549 -0.176589
1.66194 7.46821 10.79530 0.298975 -2.898654 -1.607773
0.98638 9.27099 6.69394 0.010309 -0.044237 -0.027584
10.42658 6.26635 10.79530 0.114199 -1.319528 0.623448
9.75102 8.06914 6.69394 -0.031185 0.048227 -0.124883
9.24876 3.86264 8.06106 -0.010435 0.134119 0.037609
8.57320 5.66542 9.42818 -0.079056 0.212435 0.532294
0.48412 5.06449 8.06106 -0.090055 -0.075028 0.043847
-0.19144 6.86728 9.42818 -0.204583 0.403306 0.504079
11.77770 2.66078 10.79530 -1.015116 0.460926 0.078450
11.10214 4.46357 6.69394 0.044782 -0.093548 -0.124460
8.07094 1.45892 10.79530 1.390320 0.088036 -0.301363
7.39538 3.26171 6.69394 -0.056187 0.082663 -0.186967
9.92432 2.05985 9.42818 -0.081507 -0.412395 0.262519
-0.01814 0.85800 6.69394 -0.009316 0.051875 -0.072771
8.22659 17.68399 9.42818 0.020366 0.424718 0.162734
7.04877 15.28027 6.69394 -0.034580 -0.012166 -0.106927
5.87095 12.87656 9.42818 -0.681979 0.937420 0.065616
4.69314 10.47285 6.69394 0.011840 0.040049 -0.097322
3.51532 8.06914 9.42818 0.172214 -0.134705 0.013524
2.33750 5.66542 6.69394 -0.020630 0.044420 -0.133644
1.15968 3.26171 9.42818 0.230223 0.126593 -0.378500
6.78027 16.73075 12.45374 0.065843 -0.087567 -0.185800
8.10625 19.05312 14.16269 -0.145171 0.211283 -0.314478
8.58229 2.19427 12.29308 0.227366 0.230635 -0.165560
10.74215 4.65486 11.59306 -0.127891 0.287592 -0.319184
11.35369 2.43882 12.50044 -0.082674 -0.172864 0.029902
8.13418 7.25310 14.25500 -0.167515 0.152608 -0.494601
9.23696 9.59197 12.43760 0.210815 0.027953 -0.136557
10.35473 6.99464 12.39849 -0.036756 -0.268599 0.105896
7.69419 12.01702 11.81839 0.280015 0.155929 0.020531
8.55869 14.15896 12.43850 0.053324 -0.032444 -0.117156
10.16174 11.93280 13.95176 -0.297128 -0.392560 -0.373751
9.50529 17.26716 12.11880 0.264846 -0.280548 -0.234044
3.20911 13.28095 12.02363 0.078540 0.046009 -0.278179
3.79644 15.82490 12.14601 -0.111644 0.174253 -0.037100
5.60609 13.64416 13.51976 -0.048514 0.261925 0.061612
2.14988 18.23468 11.71914 -0.343119 0.132246 -0.119342
6.34760 1.26729 13.51955 -0.100174 0.208909 -0.218740
5.06126 18.41287 12.11099 -0.314369 0.072188 0.084235
4.07188 4.23487 12.34189 0.235194 -0.355021 0.088373
6.09589 6.31885 11.73678 0.254322 -0.151641 0.038751
6.80050 4.00283 12.13691 -0.154944 -0.006427 -0.062487
4.08349 9.02658 12.08615 0.477369 -0.202248 -0.053520
4.97257 11.37415 11.94923 -0.363390 -0.107658 -0.331597
6.38760 8.63793 12.40152 -0.035722 0.355449 -0.043271
0.15309 5.55776 13.90387 -0.304718 0.311338 -0.103915
1.60191 7.68407 12.47188 0.226088 0.334829 0.354868
-0.39732 10.42897 12.38148 0.441756 0.161304 -0.069980
0.04990 12.88636 11.23717 0.051362 -0.163789 0.273364
2.01440 10.85473 12.27942 -0.032935 -0.152087 -0.473952
-1.33097 15.01733 12.47792 -0.075324 0.091943 -0.027460
-0.34071 17.54983 13.37081 0.621550 -0.078084 0.335429
1.37622 14.88317 12.95848 -0.074694 -0.248708 0.472598
0.44057 0.54803 11.71969 0.401085 -0.086507 -0.274928
2.10579 2.97170 11.99056 0.239407 0.097237 0.523690
3.57817 0.74867 12.31106 -0.130731 -0.245438 -0.047863
2.05711 5.55180 11.31068 0.071384 0.537432 -0.364882
4.68950 8.98581 14.75191 -0.422877 0.155847 0.427158
9.83562 3.49124 12.84534 0.157251 -0.413385 -0.491649
9.49330 8.10299 13.63977 0.160946 0.079341 -0.323579
8.79110 12.54372 13.17900 -0.129921 0.079683 0.064400
8.17959 17.45771 13.55878 -0.181040 0.044289 -0.135468
4.14377 14.41323 13.13981 -0.207789 -0.227531 -0.112013
5.07938 16.89804 13.23675 -0.032099 0.088123 0.114233
3.53727 18.94631 12.84313 -0.294170 -0.182803 0.118783
7.19438 2.75289 13.43220 0.198104 0.225217 -0.084648
5.48848 4.92802 13.18119 -0.042499 0.109548 -0.078268
6.63473 7.10481 13.39512 -0.008677 0.420085 -0.246978
5.29320 9.74783 13.30812 0.262317 0.184814 -0.368752
6.18529 12.08739 13.06662 -0.076237 -0.108451 -0.005941
1.58701 5.85142 13.02731 -0.014087 0.169034 0.132243
2.52004 9.22347 12.78329 -0.427100 -0.035813 0.084487
0.90358 11.01074 13.72813 -0.262899 0.112280 -0.041159
1.41112 13.20826 12.35843 0.226629 0.194061 0.763587
0.04632 15.92828 13.12721 0.345588 -0.122936 -0.133989
1.11983 18.55207 13.45243 -0.091998 -0.002604 0.053126
1.90056 1.34920 12.61188 0.319023 -0.598855 0.067095
2.91850 3.66413 13.63231 -0.144364 0.379326 0.075154
12.08082 1.05550 13.42223 0.226215 -0.151958 0.006879
10.94474 5.60111 13.56055 0.200202 -0.094233 -0.526077
10.66954 10.29140 13.51351 -0.074701 0.385803 0.061904
9.47328 15.60575 12.95367 0.027848 -0.176460 -0.052095
6.60567 9.21592 22.52840 -0.004895 0.000154 -0.009845
2.99529 9.49077 16.46281 0.447097 0.168086 -1.482185
4.47733 9.62396 16.05071 -0.305616 -0.699820 0.431464
5.38842 9.07695 17.15918 0.218018 -1.576139 -0.959622
5.68685 9.81603 22.55212 0.019092 -0.011041 0.001830
6.38337 8.19454 22.86248 0.006063 0.015331 -0.003690
6.99944 9.18815 21.50392 -0.003213 0.000237 0.019791
2.62984 8.44701 16.37093 0.185604 0.322582 0.060980
2.40123 10.14287 15.79628 -0.034123 -0.267285 0.273534
2.81913 9.86495 17.44292 0.019133 0.238210 1.280130
4.73771 10.67577 15.90577 -0.045382 0.432576 0.116311
1.76388 9.37976 14.25283 -0.294979 0.430244 -0.109799
7.35210 9.66456 23.19591 -0.008210 -0.006766 -0.010188
5.57987 9.86397 17.86226 0.104618 0.511301 0.754617
4.96003 8.17238 17.68329 0.223233 0.762053 -0.405232
6.36605 8.75362 16.72781 -0.348398 0.223042 0.206027
-----------------------------------------------------------------------------------
total drift: -0.148847 0.059712 0.014821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -784.0663742437 eV
energy without entropy= -784.1686779579 energy(sigma->0) = -784.10047548
d Force = 0.5096869E-01[ 0.504E-03, 0.101E+00] d Energy = 0.5142570E-01-0.457E-03
d Force = 0.1926699E+03[ 0.193E+03, 0.192E+03] d Ewald = 0.1926707E+03-0.843E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.5862231E-01 (-0.1667659E+02)
number of electron 577.9999822 magnetization
augmentation part 8.4769170 magnetization
free energy = -0.784007753244E+03 energy without entropy= -0.784103635313E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.4354967E+00 (-0.4858875E+00)
number of electron 577.9999823 magnetization
augmentation part 8.5005703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
0.7334
free energy = -0.784443249943E+03 energy without entropy= -0.784541421383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.2688579E-01 (-0.7102552E-02)
number of electron 577.9999823 magnetization
augmentation part 8.4927291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
1.2096 1.3895
free energy = -0.784416364158E+03 energy without entropy= -0.784510571328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.8560592E-02 (-0.1356430E-01)
number of electron 577.9999824 magnetization
augmentation part 8.4552939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1124
1.7763 1.0270 0.5340
free energy = -0.784407803566E+03 energy without entropy= -0.784511050502E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.3418041E-02 (-0.4334265E-02)
number of electron 577.9999824 magnetization
augmentation part 8.4666090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
1.9234 0.9363 0.5704 0.5704
free energy = -0.784404385525E+03 energy without entropy= -0.784498075229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.1445611E-02 (-0.7375436E-03)
number of electron 577.9999823 magnetization
augmentation part 8.4621009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.2288 0.9412 0.9412 0.8579 0.4176
free energy = -0.784402939914E+03 energy without entropy= -0.784500233323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.5380940E-03 (-0.9221380E-03)
number of electron 577.9999823 magnetization
augmentation part 8.4699302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
2.2657 1.0014 1.0014 0.7751 0.7751 0.4248
free energy = -0.784402401819E+03 energy without entropy= -0.784497792212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.9452688E-04 (-0.1835413E-03)
number of electron 577.9999823 magnetization
augmentation part 8.4679671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.3240 1.1463 1.1463 0.8224 0.8224 0.5670 0.4132
free energy = -0.784402496346E+03 energy without entropy= -0.784497949493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 9) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.5276663E-05 (-0.4162961E-04)
number of electron 577.9999823 magnetization
augmentation part 8.4702743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0361
2.3502 1.1829 1.1829 0.9991 0.9991 0.6248 0.5061 0.4434
free energy = -0.784402491070E+03 energy without entropy= -0.784498010643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 10) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.5059315E-05 (-0.4429860E-04)
number of electron 577.9999823 magnetization
augmentation part 8.4710140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
2.3365 0.9926 0.9926 1.3272 1.1151 0.7009 0.7009 0.4182 0.4802
free energy = -0.784402486010E+03 energy without entropy= -0.784498056101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 11) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.2203796E-04 (-0.1403859E-04)
number of electron 577.9999823 magnetization
augmentation part 8.4703952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0587
2.4942 1.8665 0.9522 0.9522 0.8463 0.8463 0.9273 0.8267 0.4251 0.4501
free energy = -0.784402508048E+03 energy without entropy= -0.784497942146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 12) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.2800908E-04 (-0.5320704E-05)
number of electron 577.9999823 magnetization
augmentation part 8.4697120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.5538 1.8966 0.9690 0.9690 0.9602 0.9602 0.8281 0.6763 0.6763 0.4197
0.4817
free energy = -0.784402536057E+03 energy without entropy= -0.784497990919E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 13) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) :-0.1486388E-04 (-0.1491318E-05)
number of electron 577.9999823 magnetization
augmentation part 8.4698667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
2.5806 2.0727 1.1021 1.1021 0.9177 0.9177 0.8591 0.8591 0.7210 0.7210
0.4214 0.4823
free energy = -0.784402550921E+03 energy without entropy= -0.784497997777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 14) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.2100351E-04 (-0.6737091E-06)
number of electron 577.9999823 magnetization
augmentation part 8.4698272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.6850 2.1256 1.2527 1.2527 0.9580 0.9580 0.8681 0.8681 0.7346 0.6583
0.6583 0.4214 0.4844
free energy = -0.784402571925E+03 energy without entropy= -0.784497981360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 15) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1777691E-04 (-0.3282073E-06)
number of electron 577.9999823 magnetization
augmentation part 8.4698491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
2.7582 2.2687 1.4448 1.2276 0.9812 0.9812 0.8892 0.8892 0.7985 0.7985
0.6847 0.6847 0.4216 0.4867
free energy = -0.784402589702E+03 energy without entropy= -0.784498007783E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 16) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1337301E-04 (-0.2274696E-06)
number of electron 577.9999823 magnetization
augmentation part 8.4699552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.9180 2.4402 1.4976 1.1578 1.1578 0.9603 0.9603 1.2370 0.7980 0.7980
0.6884 0.6884 0.4216 0.4860 0.5580
free energy = -0.784402603075E+03 energy without entropy= -0.784498017395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 17) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1461862E-04 (-0.1609864E-06)
number of electron 577.9999823 magnetization
augmentation part 8.4700171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
3.1561 2.5196 1.5560 0.9801 0.9801 1.1883 1.1883 1.2488 0.7518 0.7518
0.8112 0.7156 0.7156 0.4216 0.4853 0.5096
free energy = -0.784402617693E+03 energy without entropy= -0.784498029456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.9581170E-05 (-0.1183978E-06)
number of electron 577.9999823 magnetization
augmentation part 8.4700171 magnetization
free energy = -0.784402627275E+03 energy without entropy= -0.784498042712E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6503 2 -92.5985 3 -91.1046 4 -91.0421 5 -91.3259
6 -93.1711 7 -91.1804 8 -92.7812 9 -91.1567 10 -91.0776
11 -91.4385 12 -92.6567 13 -91.1415 14 -93.0440 15 -90.9765
16 -91.0686 17 -91.3972 18 -92.2825 19 -91.1974 20 -92.8095
21 -91.0605 22 -90.9119 23 -91.0946 24 -91.1712 25 -91.1064
26 -91.5152 27 -90.9760 28 -92.8220 29 -91.1784 30 -92.9198
31 -91.0950 32 -91.1772 33 -91.7154 34 -90.9278 35 -91.3369
36 -92.6350 37 -91.1592 38 -92.8348 39 -91.2157 40 -91.0138
41 -91.3017 42 -90.9872 43 -91.2489 44 -92.7535 45 -91.2433
46 -92.6593 47 -91.1574 48 -91.0622 49 -91.2701 50 -91.0306
51 -91.3220 52 -93.1197 53 -91.1882 54 -92.7498 55 -91.1190
56 -91.3157 57 -91.2361 58 -91.2735 59 -91.2041 60 -91.3587
61 -91.2083 62 -91.2987 63 -91.1650 64 -91.2637 65 -79.3641
66 -77.9456 67 -79.3351 68 -78.8905 69 -79.6071 70 -77.5195
71 -79.4556 72 -79.2552 73 -79.4677 74 -79.2210 75 -78.0380
76 -78.8690 77 -79.5691 78 -79.2869 79 -77.7561 80 -79.0117
81 -77.5028 82 -78.3221 83 -78.5579 84 -78.6757 85 -78.9898
86 -78.8227 87 -78.6107 88 -78.5507 89 -77.6676 90 -79.8483
91 -78.7411 92 -78.8712 93 -78.3423 94 -80.3976 95 -78.2814
96 -78.5309 97 -79.4327 98 -79.2058 99 -79.3139 100 -78.3660
101 -78.2760 102 -83.4294 103 -82.7513 104 -83.5643 105 -82.9390
106 -83.4678 107 -82.9544 108 -82.5921 109 -82.6439 110 -82.7072
111 -82.6619 112 -82.7847 113 -82.3859 114 -83.0695 115 -83.3536
116 -82.7821 117 -83.3814 118 -83.5980 119 -82.7497 120 -83.0590
121 -82.9937 122 -83.1056 123 -82.9593 124 -82.7243 125 -83.1430
126 -55.5096 127 -56.3470 128 -57.8367 129 -56.1635 130 -39.0414
131 -39.0252 132 -39.0593 133 -39.7759 134 -40.0280 135 -39.6579
136 -39.8951 137 -39.2041 138 -39.0205 139 -39.4797 140 -39.7112
141 -39.4410
E-fermi : -2.0416 XC(G=0): -3.2196 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3299 2.00000
2 -23.8650 2.00000
3 -23.6605 2.00000
4 -23.6217 2.00000
5 -23.5436 2.00000
6 -23.5095 2.00000
7 -23.3901 2.00000
8 -23.2803 2.00000
9 -23.2459 2.00000
10 -23.1864 2.00000
11 -23.1541 2.00000
12 -23.0434 2.00000
13 -22.9605 2.00000
14 -22.8743 2.00000
15 -22.8282 2.00000
16 -22.6662 2.00000
17 -22.4923 2.00000
18 -22.3832 2.00000
19 -22.2640 2.00000
20 -22.2295 2.00000
21 -22.1918 2.00000
22 -22.0545 2.00000
23 -22.0005 2.00000
24 -21.9520 2.00000
25 -21.8662 2.00000
26 -21.8470 2.00000
27 -21.7117 2.00000
28 -21.6064 2.00000
29 -21.5639 2.00000
30 -21.4412 2.00000
31 -21.4185 2.00000
32 -21.3702 2.00000
33 -21.3682 2.00000
34 -21.0999 2.00000
35 -20.9853 2.00000
36 -20.8477 2.00000
37 -20.8448 2.00000
38 -16.9964 2.00000
39 -14.9409 2.00000
40 -14.4261 2.00000
41 -13.2695 2.00000
42 -13.0772 2.00000
43 -13.0215 2.00000
44 -12.7087 2.00000
45 -12.6393 2.00000
46 -12.5643 2.00000
47 -12.5402 2.00000
48 -12.4768 2.00000
49 -12.4564 2.00000
50 -12.3681 2.00000
51 -12.3104 2.00000
52 -12.2546 2.00000
53 -12.1932 2.00000
54 -12.1440 2.00000
55 -11.9727 2.00000
56 -11.8585 2.00000
57 -11.7841 2.00000
58 -11.7363 2.00000
59 -11.6452 2.00000
60 -11.6187 2.00000
61 -11.5185 2.00000
62 -11.4691 2.00000
63 -11.4455 2.00000
64 -11.3989 2.00000
65 -11.3110 2.00000
66 -11.2563 2.00000
67 -11.1922 2.00000
68 -11.1704 2.00000
69 -11.1326 2.00000
70 -11.0507 2.00000
71 -11.0194 2.00000
72 -10.9971 2.00000
73 -10.9686 2.00000
74 -10.8676 2.00000
75 -10.6470 2.00000
76 -10.5634 2.00000
77 -10.4955 2.00000
78 -10.4599 2.00000
79 -10.4556 2.00000
80 -10.3759 2.00000
81 -10.2838 2.00000
82 -10.2527 2.00000
83 -10.1738 2.00000
84 -10.1357 2.00000
85 -10.0712 2.00000
86 -10.0577 2.00000
87 -9.9940 2.00000
88 -9.9237 2.00000
89 -9.8909 2.00000
90 -9.8503 2.00000
91 -9.8185 2.00000
92 -9.7660 2.00000
93 -9.7228 2.00000
94 -9.6904 2.00000
95 -9.6633 2.00000
96 -9.6553 2.00000
97 -9.5938 2.00000
98 -9.5810 2.00000
99 -9.5691 2.00000
100 -9.5100 2.00000
101 -9.4558 2.00000
102 -9.4359 2.00000
103 -9.3978 2.00000
104 -9.3577 2.00000
105 -9.2682 2.00000
106 -9.2193 2.00000
107 -9.1710 2.00000
108 -9.1648 2.00000
109 -9.1530 2.00000
110 -9.0791 2.00000
111 -9.0218 2.00000
112 -8.9792 2.00000
113 -8.9334 2.00000
114 -8.9208 2.00000
115 -8.8686 2.00000
116 -8.8489 2.00000
117 -8.8059 2.00000
118 -8.7477 2.00000
119 -8.7225 2.00000
120 -8.6916 2.00000
121 -8.6167 2.00000
122 -8.5832 2.00000
123 -8.5450 2.00000
124 -8.5384 2.00000
125 -8.4962 2.00000
126 -8.4917 2.00000
127 -8.4147 2.00000
128 -8.3974 2.00000
129 -8.3888 2.00000
130 -8.3435 2.00000
131 -8.2912 2.00000
132 -8.2660 2.00000
133 -8.2221 2.00000
134 -8.1791 2.00000
135 -8.1602 2.00000
136 -8.1072 2.00000
137 -8.0932 2.00000
138 -8.0446 2.00000
139 -8.0021 2.00000
140 -7.9696 2.00000
141 -7.9597 2.00000
142 -7.9158 2.00000
143 -7.9059 2.00000
144 -7.8830 2.00000
145 -7.8232 2.00000
146 -7.7838 2.00000
147 -7.7508 2.00000
148 -7.7171 2.00000
149 -7.6607 2.00000
150 -7.6313 2.00000
151 -7.5433 2.00000
152 -7.5051 2.00000
153 -7.4770 2.00000
154 -7.4415 2.00000
155 -7.4296 2.00000
156 -7.3967 2.00000
157 -7.3230 2.00000
158 -7.3044 2.00000
159 -7.2941 2.00000
160 -7.2108 2.00000
161 -7.1881 2.00000
162 -7.1521 2.00000
163 -7.1489 2.00000
164 -7.1417 2.00000
165 -7.1086 2.00000
166 -7.0693 2.00000
167 -7.0600 2.00000
168 -7.0500 2.00000
169 -7.0235 2.00000
170 -6.9834 2.00000
171 -6.9538 2.00000
172 -6.9435 2.00000
173 -6.8852 2.00000
174 -6.8823 2.00000
175 -6.8455 2.00000
176 -6.8293 2.00000
177 -6.8212 2.00000
178 -6.8081 2.00000
179 -6.7167 2.00000
180 -6.6977 2.00000
181 -6.6584 2.00000
182 -6.6008 2.00000
183 -6.5789 2.00000
184 -6.5462 2.00000
185 -6.5348 2.00000
186 -6.5062 2.00000
187 -6.4635 2.00000
188 -6.4200 2.00000
189 -6.4041 2.00000
190 -6.3744 2.00000
191 -6.3526 2.00000
192 -6.3092 2.00000
193 -6.2586 2.00000
194 -6.2407 2.00000
195 -6.2260 2.00000
196 -6.1797 2.00000
197 -6.1233 2.00000
198 -6.1081 2.00000
199 -6.0785 2.00000
200 -6.0575 2.00000
201 -6.0444 2.00000
202 -6.0136 2.00000
203 -5.9868 2.00000
204 -5.9447 2.00000
205 -5.9415 2.00000
206 -5.9091 2.00000
207 -5.8601 2.00000
208 -5.8451 2.00000
209 -5.8098 2.00000
210 -5.7845 2.00000
211 -5.7161 2.00000
212 -5.6861 2.00000
213 -5.6728 2.00000
214 -5.6350 2.00000
215 -5.6068 2.00000
216 -5.5667 2.00000
217 -5.5476 2.00000
218 -5.5365 2.00000
219 -5.4630 2.00000
220 -5.4493 2.00000
221 -5.3926 2.00000
222 -5.3409 2.00000
223 -5.2974 2.00000
224 -5.2360 2.00000
225 -5.1328 2.00000
226 -5.0841 2.00000
227 -4.9998 2.00000
228 -4.9074 2.00000
229 -4.8798 2.00000
230 -4.7696 2.00000
231 -4.7601 2.00000
232 -4.7407 2.00000
233 -4.7166 2.00000
234 -4.5900 2.00000
235 -4.5432 2.00000
236 -4.5257 2.00000
237 -4.4807 2.00000
238 -4.4717 2.00000
239 -4.4593 2.00000
240 -4.4093 2.00000
241 -4.3788 2.00000
242 -4.3772 2.00000
243 -4.3372 2.00000
244 -4.2784 2.00000
245 -4.2056 2.00000
246 -4.1986 2.00000
247 -4.1791 2.00000
248 -4.1501 2.00000
249 -4.1138 2.00000
250 -4.0456 2.00000
251 -4.0122 2.00000
252 -3.9309 2.00000
253 -3.8625 2.00000
254 -3.7905 2.00000
255 -3.7293 2.00000
256 -3.7053 2.00000
257 -3.6965 2.00000
258 -3.6606 2.00000
259 -3.5456 2.00000
260 -3.4755 2.00000
261 -3.3038 2.00000
262 -3.2936 2.00000
263 -3.2416 2.00000
264 -3.1652 2.00000
265 -3.0872 2.00000
266 -3.0307 2.00000
267 -3.0043 2.00000
268 -2.8761 2.00000
269 -2.8572 2.00000
270 -2.7884 2.00000
271 -2.7648 2.00000
272 -2.7124 2.00002
273 -2.6889 2.00005
274 -2.6639 2.00010
275 -2.6511 2.00014
276 -2.6101 2.00044
277 -2.5713 2.00116
278 -2.5240 2.00340
279 -2.4495 2.01405
280 -2.4421 2.01585
281 -2.4203 2.02221
282 -2.4096 2.02587
283 -2.3638 2.04511
284 -2.3427 2.05481
285 -2.3153 2.06571
286 -2.2064 1.99197
287 -2.1303 1.67502
288 -2.0947 1.43214
289 -2.0427 1.00956
290 -2.0197 0.81629
291 -1.9747 0.46768
292 -1.9190 0.14863
293 -1.7667 -0.06535
294 -1.6766 -0.02700
295 -1.6417 -0.01603
296 -1.5694 -0.00422
297 -1.5056 -0.00100
298 -1.4359 -0.00016
299 -1.3662 -0.00002
300 -1.3124 -0.00000
301 -1.2993 -0.00000
302 -1.2062 -0.00000
303 -1.1597 -0.00000
304 -1.0735 -0.00000
305 -1.0450 -0.00000
306 -0.9950 -0.00000
307 -0.9435 -0.00000
308 -0.8372 -0.00000
309 -0.8204 -0.00000
310 -0.7749 -0.00000
311 -0.7148 -0.00000
312 -0.6712 -0.00000
313 -0.6412 -0.00000
314 -0.6183 -0.00000
315 -0.5356 -0.00000
316 -0.4350 -0.00000
317 -0.4159 -0.00000
318 -0.3752 -0.00000
319 -0.3089 -0.00000
320 -0.2824 -0.00000
321 -0.2292 -0.00000
322 -0.1827 -0.00000
323 -0.1419 -0.00000
324 -0.0950 -0.00000
325 -0.0444 -0.00000
326 0.0112 -0.00000
327 0.0681 -0.00000
328 0.1041 -0.00000
329 0.1206 -0.00000
330 0.1618 -0.00000
331 0.2590 -0.00000
332 0.2863 -0.00000
333 0.3061 -0.00000
334 0.3550 -0.00000
335 0.3866 -0.00000
336 0.4021 -0.00000
337 0.4786 -0.00000
338 0.4946 -0.00000
339 0.5432 -0.00000
340 0.5751 -0.00000
341 0.6222 -0.00000
342 0.6598 -0.00000
343 0.6717 -0.00000
344 0.7263 -0.00000
345 0.7509 -0.00000
346 0.7818 -0.00000
347 0.7906 -0.00000
348 0.8597 -0.00000
349 0.8690 -0.00000
350 0.9602 -0.00000
351 0.9639 -0.00000
352 0.9772 -0.00000
353 1.0030 -0.00000
354 1.0709 -0.00000
355 1.1326 -0.00000
356 1.1447 -0.00000
357 1.1574 -0.00000
358 1.2084 -0.00000
359 1.2741 -0.00000
360 1.3169 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8648 2.00000
3 -23.6522 2.00000
4 -23.6260 2.00000
5 -23.5427 2.00000
6 -23.5280 2.00000
7 -23.3799 2.00000
8 -23.2708 2.00000
9 -23.2467 2.00000
10 -23.1919 2.00000
11 -23.1462 2.00000
12 -23.0500 2.00000
13 -22.9618 2.00000
14 -22.8733 2.00000
15 -22.8290 2.00000
16 -22.6646 2.00000
17 -22.4923 2.00000
18 -22.3886 2.00000
19 -22.2677 2.00000
20 -22.2233 2.00000
21 -22.1884 2.00000
22 -22.0517 2.00000
23 -22.0039 2.00000
24 -21.9521 2.00000
25 -21.8660 2.00000
26 -21.8478 2.00000
27 -21.7168 2.00000
28 -21.6063 2.00000
29 -21.5588 2.00000
30 -21.4411 2.00000
31 -21.4186 2.00000
32 -21.3705 2.00000
33 -21.3683 2.00000
34 -21.0999 2.00000
35 -20.9852 2.00000
36 -20.8476 2.00000
37 -20.8448 2.00000
38 -16.9964 2.00000
39 -14.9409 2.00000
40 -14.4261 2.00000
41 -13.1972 2.00000
42 -13.0570 2.00000
43 -12.9558 2.00000
44 -12.8883 2.00000
45 -12.8309 2.00000
46 -12.6665 2.00000
47 -12.5866 2.00000
48 -12.4857 2.00000
49 -12.3893 2.00000
50 -12.3125 2.00000
51 -12.2060 2.00000
52 -12.1662 2.00000
53 -12.0526 2.00000
54 -12.0315 2.00000
55 -11.9563 2.00000
56 -11.8049 2.00000
57 -11.7633 2.00000
58 -11.7457 2.00000
59 -11.6684 2.00000
60 -11.6297 2.00000
61 -11.5566 2.00000
62 -11.5099 2.00000
63 -11.4583 2.00000
64 -11.4175 2.00000
65 -11.3513 2.00000
66 -11.2932 2.00000
67 -11.2588 2.00000
68 -11.2199 2.00000
69 -11.1570 2.00000
70 -11.1468 2.00000
71 -11.0839 2.00000
72 -10.9825 2.00000
73 -10.8452 2.00000
74 -10.6751 2.00000
75 -10.6165 2.00000
76 -10.5824 2.00000
77 -10.4946 2.00000
78 -10.4515 2.00000
79 -10.4366 2.00000
80 -10.3931 2.00000
81 -10.2471 2.00000
82 -10.2103 2.00000
83 -10.1845 2.00000
84 -10.1411 2.00000
85 -10.1147 2.00000
86 -10.0584 2.00000
87 -10.0223 2.00000
88 -9.9531 2.00000
89 -9.9131 2.00000
90 -9.8966 2.00000
91 -9.8612 2.00000
92 -9.8243 2.00000
93 -9.7835 2.00000
94 -9.7211 2.00000
95 -9.6964 2.00000
96 -9.6623 2.00000
97 -9.6227 2.00000
98 -9.5825 2.00000
99 -9.5457 2.00000
100 -9.5211 2.00000
101 -9.4906 2.00000
102 -9.4728 2.00000
103 -9.4027 2.00000
104 -9.3348 2.00000
105 -9.2719 2.00000
106 -9.2430 2.00000
107 -9.1718 2.00000
108 -9.1612 2.00000
109 -9.1017 2.00000
110 -9.0702 2.00000
111 -9.0389 2.00000
112 -9.0233 2.00000
113 -8.9700 2.00000
114 -8.9129 2.00000
115 -8.8952 2.00000
116 -8.8512 2.00000
117 -8.7806 2.00000
118 -8.7175 2.00000
119 -8.6856 2.00000
120 -8.6658 2.00000
121 -8.6198 2.00000
122 -8.5916 2.00000
123 -8.5552 2.00000
124 -8.5328 2.00000
125 -8.4832 2.00000
126 -8.4233 2.00000
127 -8.3931 2.00000
128 -8.3578 2.00000
129 -8.3424 2.00000
130 -8.2852 2.00000
131 -8.2610 2.00000
132 -8.2203 2.00000
133 -8.1590 2.00000
134 -8.1285 2.00000
135 -8.1086 2.00000
136 -8.0961 2.00000
137 -8.0480 2.00000
138 -8.0222 2.00000
139 -7.9827 2.00000
140 -7.9679 2.00000
141 -7.9418 2.00000
142 -7.8958 2.00000
143 -7.8545 2.00000
144 -7.8160 2.00000
145 -7.7977 2.00000
146 -7.7428 2.00000
147 -7.7204 2.00000
148 -7.6876 2.00000
149 -7.6410 2.00000
150 -7.5738 2.00000
151 -7.5427 2.00000
152 -7.5305 2.00000
153 -7.4687 2.00000
154 -7.4562 2.00000
155 -7.4095 2.00000
156 -7.4009 2.00000
157 -7.3496 2.00000
158 -7.3256 2.00000
159 -7.2984 2.00000
160 -7.2659 2.00000
161 -7.2401 2.00000
162 -7.2090 2.00000
163 -7.1848 2.00000
164 -7.1672 2.00000
165 -7.1368 2.00000
166 -7.1085 2.00000
167 -7.0900 2.00000
168 -7.0559 2.00000
169 -7.0406 2.00000
170 -6.9881 2.00000
171 -6.9693 2.00000
172 -6.9182 2.00000
173 -6.8792 2.00000
174 -6.8491 2.00000
175 -6.8451 2.00000
176 -6.8292 2.00000
177 -6.8211 2.00000
178 -6.8108 2.00000
179 -6.7692 2.00000
180 -6.7363 2.00000
181 -6.7015 2.00000
182 -6.6735 2.00000
183 -6.6242 2.00000
184 -6.5848 2.00000
185 -6.5540 2.00000
186 -6.5336 2.00000
187 -6.5015 2.00000
188 -6.4882 2.00000
189 -6.4483 2.00000
190 -6.4156 2.00000
191 -6.3716 2.00000
192 -6.3599 2.00000
193 -6.3103 2.00000
194 -6.2530 2.00000
195 -6.2330 2.00000
196 -6.1971 2.00000
197 -6.1525 2.00000
198 -6.1359 2.00000
199 -6.1138 2.00000
200 -6.0816 2.00000
201 -6.0435 2.00000
202 -6.0124 2.00000
203 -5.9672 2.00000
204 -5.9347 2.00000
205 -5.9029 2.00000
206 -5.8698 2.00000
207 -5.8195 2.00000
208 -5.8011 2.00000
209 -5.7648 2.00000
210 -5.7536 2.00000
211 -5.7051 2.00000
212 -5.6419 2.00000
213 -5.6194 2.00000
214 -5.5990 2.00000
215 -5.5796 2.00000
216 -5.5525 2.00000
217 -5.5214 2.00000
218 -5.4930 2.00000
219 -5.4506 2.00000
220 -5.4033 2.00000
221 -5.3477 2.00000
222 -5.2838 2.00000
223 -5.1988 2.00000
224 -5.1551 2.00000
225 -5.0950 2.00000
226 -5.0785 2.00000
227 -5.0462 2.00000
228 -5.0080 2.00000
229 -4.9798 2.00000
230 -4.9045 2.00000
231 -4.8744 2.00000
232 -4.8278 2.00000
233 -4.7825 2.00000
234 -4.7123 2.00000
235 -4.6769 2.00000
236 -4.6660 2.00000
237 -4.6266 2.00000
238 -4.5829 2.00000
239 -4.5201 2.00000
240 -4.4977 2.00000
241 -4.4443 2.00000
242 -4.3609 2.00000
243 -4.2811 2.00000
244 -4.2301 2.00000
245 -4.1558 2.00000
246 -4.1307 2.00000
247 -4.0141 2.00000
248 -4.0018 2.00000
249 -3.9627 2.00000
250 -3.9157 2.00000
251 -3.8727 2.00000
252 -3.8371 2.00000
253 -3.7898 2.00000
254 -3.7751 2.00000
255 -3.7016 2.00000
256 -3.6550 2.00000
257 -3.5922 2.00000
258 -3.5163 2.00000
259 -3.4801 2.00000
260 -3.4261 2.00000
261 -3.3624 2.00000
262 -3.2957 2.00000
263 -3.2491 2.00000
264 -3.2097 2.00000
265 -3.1848 2.00000
266 -3.0729 2.00000
267 -2.9529 2.00000
268 -2.9247 2.00000
269 -2.9003 2.00000
270 -2.8612 2.00000
271 -2.8253 2.00000
272 -2.7627 2.00000
273 -2.7179 2.00002
274 -2.6390 2.00020
275 -2.6156 2.00038
276 -2.5715 2.00116
277 -2.5156 2.00405
278 -2.5046 2.00508
279 -2.4819 2.00791
280 -2.4379 2.01697
281 -2.4035 2.02813
282 -2.3481 2.05234
283 -2.3250 2.06227
284 -2.2637 2.06623
285 -2.2376 2.04585
286 -2.2143 2.00921
287 -2.1891 1.94473
288 -2.1361 1.70937
289 -2.1019 1.48565
290 -2.0077 0.71804
291 -1.9158 0.13486
292 -1.8377 -0.05409
293 -1.8078 -0.06988
294 -1.7604 -0.06311
295 -1.6785 -0.02768
296 -1.6318 -0.01361
297 -1.5759 -0.00482
298 -1.4904 -0.00068
299 -1.4410 -0.00018
300 -1.4088 -0.00007
301 -1.3356 -0.00001
302 -1.2387 -0.00000
303 -1.1883 -0.00000
304 -1.0730 -0.00000
305 -1.0365 -0.00000
306 -0.9679 -0.00000
307 -0.9301 -0.00000
308 -0.8416 -0.00000
309 -0.8179 -0.00000
310 -0.7953 -0.00000
311 -0.7022 -0.00000
312 -0.6722 -0.00000
313 -0.5492 -0.00000
314 -0.5336 -0.00000
315 -0.4949 -0.00000
316 -0.4459 -0.00000
317 -0.3691 -0.00000
318 -0.3239 -0.00000
319 -0.2623 -0.00000
320 -0.2358 -0.00000
321 -0.1719 -0.00000
322 -0.1244 -0.00000
323 -0.0997 -0.00000
324 -0.0512 -0.00000
325 -0.0108 -0.00000
326 0.0358 -0.00000
327 0.0721 -0.00000
328 0.0877 -0.00000
329 0.1411 -0.00000
330 0.1734 -0.00000
331 0.2031 -0.00000
332 0.2685 -0.00000
333 0.3003 -0.00000
334 0.3489 -0.00000
335 0.3808 -0.00000
336 0.4309 -0.00000
337 0.4636 -0.00000
338 0.4864 -0.00000
339 0.5213 -0.00000
340 0.5668 -0.00000
341 0.6158 -0.00000
342 0.6504 -0.00000
343 0.6935 -0.00000
344 0.7240 -0.00000
345 0.7547 -0.00000
346 0.7910 -0.00000
347 0.8162 -0.00000
348 0.9273 -0.00000
349 0.9616 -0.00000
350 0.9822 -0.00000
351 1.0011 -0.00000
352 1.0426 -0.00000
353 1.0630 -0.00000
354 1.0699 -0.00000
355 1.1190 -0.00000
356 1.1408 -0.00000
357 1.1877 -0.00000
358 1.1996 -0.00000
359 1.2470 -0.00000
360 1.2743 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3299 2.00000
2 -23.8650 2.00000
3 -23.6607 2.00000
4 -23.6220 2.00000
5 -23.5437 2.00000
6 -23.5089 2.00000
7 -23.3878 2.00000
8 -23.2868 2.00000
9 -23.2410 2.00000
10 -23.1952 2.00000
11 -23.1410 2.00000
12 -23.0504 2.00000
13 -22.9630 2.00000
14 -22.8605 2.00000
15 -22.8373 2.00000
16 -22.6664 2.00000
17 -22.4924 2.00000
18 -22.3838 2.00000
19 -22.2624 2.00000
20 -22.2299 2.00000
21 -22.1931 2.00000
22 -22.0536 2.00000
23 -22.0005 2.00000
24 -21.9523 2.00000
25 -21.8662 2.00000
26 -21.8469 2.00000
27 -21.7116 2.00000
28 -21.6064 2.00000
29 -21.5639 2.00000
30 -21.4412 2.00000
31 -21.4185 2.00000
32 -21.3700 2.00000
33 -21.3683 2.00000
34 -21.0999 2.00000
35 -20.9853 2.00000
36 -20.8476 2.00000
37 -20.8448 2.00000
38 -16.9964 2.00000
39 -14.9409 2.00000
40 -14.4261 2.00000
41 -13.2574 2.00000
42 -13.1333 2.00000
43 -12.9609 2.00000
44 -12.7419 2.00000
45 -12.6226 2.00000
46 -12.5573 2.00000
47 -12.5428 2.00000
48 -12.4809 2.00000
49 -12.4239 2.00000
50 -12.3733 2.00000
51 -12.3234 2.00000
52 -12.2885 2.00000
53 -12.2447 2.00000
54 -12.1021 2.00000
55 -11.9210 2.00000
56 -11.8058 2.00000
57 -11.7833 2.00000
58 -11.7298 2.00000
59 -11.6822 2.00000
60 -11.6188 2.00000
61 -11.5991 2.00000
62 -11.4607 2.00000
63 -11.4403 2.00000
64 -11.3935 2.00000
65 -11.3146 2.00000
66 -11.2919 2.00000
67 -11.2106 2.00000
68 -11.1643 2.00000
69 -11.1247 2.00000
70 -11.0916 2.00000
71 -11.0352 2.00000
72 -10.9582 2.00000
73 -10.9381 2.00000
74 -10.7191 2.00000
75 -10.6526 2.00000
76 -10.5623 2.00000
77 -10.5001 2.00000
78 -10.4614 2.00000
79 -10.4561 2.00000
80 -10.3789 2.00000
81 -10.3189 2.00000
82 -10.2643 2.00000
83 -10.2094 2.00000
84 -10.1652 2.00000
85 -10.0700 2.00000
86 -10.0529 2.00000
87 -10.0196 2.00000
88 -9.9345 2.00000
89 -9.9128 2.00000
90 -9.8480 2.00000
91 -9.8358 2.00000
92 -9.7529 2.00000
93 -9.7291 2.00000
94 -9.6961 2.00000
95 -9.6718 2.00000
96 -9.6505 2.00000
97 -9.6027 2.00000
98 -9.5672 2.00000
99 -9.5210 2.00000
100 -9.4996 2.00000
101 -9.4658 2.00000
102 -9.4084 2.00000
103 -9.3882 2.00000
104 -9.3449 2.00000
105 -9.2994 2.00000
106 -9.1971 2.00000
107 -9.1675 2.00000
108 -9.1494 2.00000
109 -9.1016 2.00000
110 -9.0898 2.00000
111 -9.0315 2.00000
112 -8.9850 2.00000
113 -8.9593 2.00000
114 -8.9148 2.00000
115 -8.8689 2.00000
116 -8.8470 2.00000
117 -8.8061 2.00000
118 -8.7463 2.00000
119 -8.7133 2.00000
120 -8.6785 2.00000
121 -8.6122 2.00000
122 -8.5827 2.00000
123 -8.5624 2.00000
124 -8.5360 2.00000
125 -8.5167 2.00000
126 -8.4674 2.00000
127 -8.4463 2.00000
128 -8.4055 2.00000
129 -8.3770 2.00000
130 -8.3585 2.00000
131 -8.3108 2.00000
132 -8.2589 2.00000
133 -8.2140 2.00000
134 -8.1942 2.00000
135 -8.1490 2.00000
136 -8.1297 2.00000
137 -8.0824 2.00000
138 -8.0474 2.00000
139 -8.0032 2.00000
140 -7.9917 2.00000
141 -7.9501 2.00000
142 -7.9472 2.00000
143 -7.8801 2.00000
144 -7.8346 2.00000
145 -7.8239 2.00000
146 -7.7831 2.00000
147 -7.7611 2.00000
148 -7.7060 2.00000
149 -7.6493 2.00000
150 -7.6295 2.00000
151 -7.5673 2.00000
152 -7.5072 2.00000
153 -7.4674 2.00000
154 -7.4386 2.00000
155 -7.4178 2.00000
156 -7.3955 2.00000
157 -7.3254 2.00000
158 -7.3011 2.00000
159 -7.2711 2.00000
160 -7.2360 2.00000
161 -7.1940 2.00000
162 -7.1642 2.00000
163 -7.1401 2.00000
164 -7.1265 2.00000
165 -7.1001 2.00000
166 -7.0925 2.00000
167 -7.0721 2.00000
168 -7.0373 2.00000
169 -7.0260 2.00000
170 -6.9709 2.00000
171 -6.9453 2.00000
172 -6.9284 2.00000
173 -6.8765 2.00000
174 -6.8551 2.00000
175 -6.8455 2.00000
176 -6.8292 2.00000
177 -6.8211 2.00000
178 -6.8048 2.00000
179 -6.7380 2.00000
180 -6.7017 2.00000
181 -6.6827 2.00000
182 -6.6254 2.00000
183 -6.5987 2.00000
184 -6.5545 2.00000
185 -6.5357 2.00000
186 -6.5003 2.00000
187 -6.4800 2.00000
188 -6.4505 2.00000
189 -6.3987 2.00000
190 -6.3705 2.00000
191 -6.3444 2.00000
192 -6.2969 2.00000
193 -6.2679 2.00000
194 -6.2540 2.00000
195 -6.2016 2.00000
196 -6.1822 2.00000
197 -6.1488 2.00000
198 -6.1198 2.00000
199 -6.0900 2.00000
200 -6.0685 2.00000
201 -6.0519 2.00000
202 -6.0082 2.00000
203 -5.9909 2.00000
204 -5.9654 2.00000
205 -5.9435 2.00000
206 -5.8902 2.00000
207 -5.8820 2.00000
208 -5.8320 2.00000
209 -5.8073 2.00000
210 -5.7699 2.00000
211 -5.7167 2.00000
212 -5.6986 2.00000
213 -5.6458 2.00000
214 -5.6309 2.00000
215 -5.6115 2.00000
216 -5.5690 2.00000
217 -5.5511 2.00000
218 -5.5349 2.00000
219 -5.5011 2.00000
220 -5.4522 2.00000
221 -5.4383 2.00000
222 -5.3616 2.00000
223 -5.2029 2.00000
224 -5.1014 2.00000
225 -5.0794 2.00000
226 -5.0196 2.00000
227 -4.9019 2.00000
228 -4.8719 2.00000
229 -4.8183 2.00000
230 -4.7741 2.00000
231 -4.7368 2.00000
232 -4.7027 2.00000
233 -4.6897 2.00000
234 -4.6545 2.00000
235 -4.5836 2.00000
236 -4.5528 2.00000
237 -4.5204 2.00000
238 -4.5120 2.00000
239 -4.4741 2.00000
240 -4.4521 2.00000
241 -4.4202 2.00000
242 -4.3727 2.00000
243 -4.3470 2.00000
244 -4.2862 2.00000
245 -4.2681 2.00000
246 -4.2418 2.00000
247 -4.1879 2.00000
248 -4.1726 2.00000
249 -4.1418 2.00000
250 -4.0915 2.00000
251 -4.0500 2.00000
252 -4.0078 2.00000
253 -3.9400 2.00000
254 -3.8450 2.00000
255 -3.7215 2.00000
256 -3.6789 2.00000
257 -3.5702 2.00000
258 -3.5118 2.00000
259 -3.4832 2.00000
260 -3.4599 2.00000
261 -3.3323 2.00000
262 -3.2988 2.00000
263 -3.2557 2.00000
264 -3.1961 2.00000
265 -3.1579 2.00000
266 -2.9998 2.00000
267 -2.9321 2.00000
268 -2.8893 2.00000
269 -2.8347 2.00000
270 -2.7880 2.00000
271 -2.7603 2.00000
272 -2.7059 2.00003
273 -2.6834 2.00006
274 -2.6441 2.00017
275 -2.6081 2.00046
276 -2.5903 2.00073
277 -2.5352 2.00267
278 -2.5169 2.00395
279 -2.4904 2.00673
280 -2.4815 2.00796
281 -2.4397 2.01649
282 -2.4205 2.02213
283 -2.3815 2.03713
284 -2.3517 2.05072
285 -2.3306 2.06005
286 -2.3017 2.06932
287 -2.2778 2.07029
288 -2.1754 1.89738
289 -2.1447 1.75715
290 -1.8712 -0.00437
291 -1.8086 -0.06971
292 -1.7319 -0.05091
293 -1.7258 -0.04811
294 -1.6621 -0.02197
295 -1.6035 -0.00824
296 -1.5622 -0.00363
297 -1.5170 -0.00132
298 -1.4242 -0.00011
299 -1.3983 -0.00005
300 -1.3549 -0.00001
301 -1.2582 -0.00000
302 -1.2095 -0.00000
303 -1.1217 -0.00000
304 -1.0769 -0.00000
305 -1.0315 -0.00000
306 -0.9344 -0.00000
307 -0.9251 -0.00000
308 -0.8820 -0.00000
309 -0.8343 -0.00000
310 -0.7958 -0.00000
311 -0.7511 -0.00000
312 -0.6994 -0.00000
313 -0.6491 -0.00000
314 -0.6029 -0.00000
315 -0.5450 -0.00000
316 -0.4978 -0.00000
317 -0.4480 -0.00000
318 -0.3994 -0.00000
319 -0.3480 -0.00000
320 -0.2765 -0.00000
321 -0.2138 -0.00000
322 -0.1815 -0.00000
323 -0.1132 -0.00000
324 -0.0615 -0.00000
325 -0.0305 -0.00000
326 -0.0085 -0.00000
327 0.0591 -0.00000
328 0.1276 -0.00000
329 0.1751 -0.00000
330 0.1925 -0.00000
331 0.2402 -0.00000
332 0.2781 -0.00000
333 0.3071 -0.00000
334 0.3352 -0.00000
335 0.3492 -0.00000
336 0.3824 -0.00000
337 0.4228 -0.00000
338 0.4486 -0.00000
339 0.4808 -0.00000
340 0.5434 -0.00000
341 0.5833 -0.00000
342 0.6138 -0.00000
343 0.6684 -0.00000
344 0.7026 -0.00000
345 0.7496 -0.00000
346 0.8071 -0.00000
347 0.8597 -0.00000
348 0.8653 -0.00000
349 0.9484 -0.00000
350 0.9744 -0.00000
351 0.9932 -0.00000
352 1.0132 -0.00000
353 1.0570 -0.00000
354 1.0984 -0.00000
355 1.1379 -0.00000
356 1.1788 -0.00000
357 1.2032 -0.00000
358 1.2092 -0.00000
359 1.2650 -0.00000
360 1.2838 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8647 2.00000
3 -23.6527 2.00000
4 -23.6253 2.00000
5 -23.5444 2.00000
6 -23.5269 2.00000
7 -23.3758 2.00000
8 -23.2782 2.00000
9 -23.2429 2.00000
10 -23.1984 2.00000
11 -23.1353 2.00000
12 -23.0564 2.00000
13 -22.9625 2.00000
14 -22.8637 2.00000
15 -22.8356 2.00000
16 -22.6649 2.00000
17 -22.4924 2.00000
18 -22.3887 2.00000
19 -22.2671 2.00000
20 -22.2234 2.00000
21 -22.1891 2.00000
22 -22.0509 2.00000
23 -22.0039 2.00000
24 -21.9524 2.00000
25 -21.8661 2.00000
26 -21.8476 2.00000
27 -21.7167 2.00000
28 -21.6062 2.00000
29 -21.5588 2.00000
30 -21.4412 2.00000
31 -21.4186 2.00000
32 -21.3703 2.00000
33 -21.3685 2.00000
34 -21.0999 2.00000
35 -20.9852 2.00000
36 -20.8476 2.00000
37 -20.8448 2.00000
38 -16.9964 2.00000
39 -14.9409 2.00000
40 -14.4261 2.00000
41 -13.1869 2.00000
42 -13.0757 2.00000
43 -12.9729 2.00000
44 -12.8905 2.00000
45 -12.7533 2.00000
46 -12.6983 2.00000
47 -12.6168 2.00000
48 -12.5096 2.00000
49 -12.3499 2.00000
50 -12.2912 2.00000
51 -12.2215 2.00000
52 -12.1662 2.00000
53 -12.0894 2.00000
54 -11.9894 2.00000
55 -11.9441 2.00000
56 -11.8301 2.00000
57 -11.7729 2.00000
58 -11.6966 2.00000
59 -11.6658 2.00000
60 -11.6391 2.00000
61 -11.5760 2.00000
62 -11.5333 2.00000
63 -11.4794 2.00000
64 -11.4381 2.00000
65 -11.3825 2.00000
66 -11.3536 2.00000
67 -11.2323 2.00000
68 -11.1819 2.00000
69 -11.1614 2.00000
70 -11.1091 2.00000
71 -10.9812 2.00000
72 -10.9081 2.00000
73 -10.8550 2.00000
74 -10.7932 2.00000
75 -10.6155 2.00000
76 -10.5808 2.00000
77 -10.4903 2.00000
78 -10.4653 2.00000
79 -10.4032 2.00000
80 -10.3751 2.00000
81 -10.2777 2.00000
82 -10.2457 2.00000
83 -10.1745 2.00000
84 -10.1553 2.00000
85 -10.1134 2.00000
86 -10.0676 2.00000
87 -10.0417 2.00000
88 -9.9491 2.00000
89 -9.9177 2.00000
90 -9.9037 2.00000
91 -9.8757 2.00000
92 -9.8051 2.00000
93 -9.7837 2.00000
94 -9.7162 2.00000
95 -9.6760 2.00000
96 -9.6578 2.00000
97 -9.6213 2.00000
98 -9.5824 2.00000
99 -9.5553 2.00000
100 -9.5183 2.00000
101 -9.4913 2.00000
102 -9.4334 2.00000
103 -9.3912 2.00000
104 -9.3732 2.00000
105 -9.2772 2.00000
106 -9.2115 2.00000
107 -9.1877 2.00000
108 -9.1584 2.00000
109 -9.0927 2.00000
110 -9.0718 2.00000
111 -9.0193 2.00000
112 -8.9970 2.00000
113 -8.9838 2.00000
114 -8.9460 2.00000
115 -8.8991 2.00000
116 -8.8542 2.00000
117 -8.7620 2.00000
118 -8.7328 2.00000
119 -8.7003 2.00000
120 -8.6361 2.00000
121 -8.6092 2.00000
122 -8.5791 2.00000
123 -8.5479 2.00000
124 -8.5157 2.00000
125 -8.4701 2.00000
126 -8.4475 2.00000
127 -8.3935 2.00000
128 -8.3881 2.00000
129 -8.3510 2.00000
130 -8.3082 2.00000
131 -8.2542 2.00000
132 -8.2228 2.00000
133 -8.1690 2.00000
134 -8.1439 2.00000
135 -8.1075 2.00000
136 -8.0931 2.00000
137 -8.0439 2.00000
138 -8.0295 2.00000
139 -7.9858 2.00000
140 -7.9689 2.00000
141 -7.9305 2.00000
142 -7.8943 2.00000
143 -7.8634 2.00000
144 -7.8073 2.00000
145 -7.7826 2.00000
146 -7.7493 2.00000
147 -7.7059 2.00000
148 -7.6519 2.00000
149 -7.6256 2.00000
150 -7.5786 2.00000
151 -7.5664 2.00000
152 -7.5260 2.00000
153 -7.4770 2.00000
154 -7.4494 2.00000
155 -7.4139 2.00000
156 -7.3959 2.00000
157 -7.3709 2.00000
158 -7.3343 2.00000
159 -7.2912 2.00000
160 -7.2736 2.00000
161 -7.2565 2.00000
162 -7.2006 2.00000
163 -7.1752 2.00000
164 -7.1636 2.00000
165 -7.1158 2.00000
166 -7.1104 2.00000
167 -7.0742 2.00000
168 -7.0401 2.00000
169 -7.0189 2.00000
170 -6.9982 2.00000
171 -6.9567 2.00000
172 -6.9348 2.00000
173 -6.9021 2.00000
174 -6.8514 2.00000
175 -6.8455 2.00000
176 -6.8293 2.00000
177 -6.8211 2.00000
178 -6.8147 2.00000
179 -6.7762 2.00000
180 -6.7460 2.00000
181 -6.7214 2.00000
182 -6.6745 2.00000
183 -6.6373 2.00000
184 -6.6181 2.00000
185 -6.5655 2.00000
186 -6.5379 2.00000
187 -6.5028 2.00000
188 -6.4690 2.00000
189 -6.4485 2.00000
190 -6.4026 2.00000
191 -6.3885 2.00000
192 -6.3463 2.00000
193 -6.2873 2.00000
194 -6.2718 2.00000
195 -6.2170 2.00000
196 -6.1862 2.00000
197 -6.1586 2.00000
198 -6.1393 2.00000
199 -6.1008 2.00000
200 -6.0853 2.00000
201 -6.0522 2.00000
202 -6.0291 2.00000
203 -5.9652 2.00000
204 -5.9547 2.00000
205 -5.8846 2.00000
206 -5.8762 2.00000
207 -5.8534 2.00000
208 -5.7898 2.00000
209 -5.7657 2.00000
210 -5.7493 2.00000
211 -5.7098 2.00000
212 -5.6885 2.00000
213 -5.6298 2.00000
214 -5.5934 2.00000
215 -5.5694 2.00000
216 -5.5516 2.00000
217 -5.5255 2.00000
218 -5.4938 2.00000
219 -5.4527 2.00000
220 -5.4230 2.00000
221 -5.3298 2.00000
222 -5.2306 2.00000
223 -5.1684 2.00000
224 -5.1255 2.00000
225 -5.1211 2.00000
226 -5.0709 2.00000
227 -5.0123 2.00000
228 -4.9683 2.00000
229 -4.9226 2.00000
230 -4.8770 2.00000
231 -4.8178 2.00000
232 -4.7905 2.00000
233 -4.7655 2.00000
234 -4.7326 2.00000
235 -4.6940 2.00000
236 -4.6436 2.00000
237 -4.6072 2.00000
238 -4.5525 2.00000
239 -4.5282 2.00000
240 -4.4326 2.00000
241 -4.3963 2.00000
242 -4.3769 2.00000
243 -4.3527 2.00000
244 -4.2520 2.00000
245 -4.2086 2.00000
246 -4.1813 2.00000
247 -4.1417 2.00000
248 -4.0975 2.00000
249 -4.0597 2.00000
250 -3.9893 2.00000
251 -3.9436 2.00000
252 -3.8805 2.00000
253 -3.8117 2.00000
254 -3.7277 2.00000
255 -3.6853 2.00000
256 -3.6223 2.00000
257 -3.5394 2.00000
258 -3.4872 2.00000
259 -3.4212 2.00000
260 -3.3564 2.00000
261 -3.3395 2.00000
262 -3.2717 2.00000
263 -3.2380 2.00000
264 -3.2116 2.00000
265 -3.1896 2.00000
266 -3.0827 2.00000
267 -2.9776 2.00000
268 -2.9561 2.00000
269 -2.9106 2.00000
270 -2.8633 2.00000
271 -2.7843 2.00000
272 -2.7014 2.00003
273 -2.6925 2.00004
274 -2.6601 2.00011
275 -2.6190 2.00035
276 -2.5479 2.00201
277 -2.5433 2.00223
278 -2.5172 2.00392
279 -2.4739 2.00917
280 -2.4638 2.01099
281 -2.4126 2.02482
282 -2.3622 2.04586
283 -2.3391 2.05638
284 -2.3203 2.06399
285 -2.2650 2.06679
286 -2.2064 1.99184
287 -2.1728 1.88716
288 -2.1201 1.61098
289 -2.0893 1.39100
290 -2.0417 1.00066
291 -1.9869 0.55556
292 -1.8291 -0.06089
293 -1.7825 -0.06952
294 -1.7061 -0.03910
295 -1.6521 -0.01889
296 -1.5719 -0.00443
297 -1.4908 -0.00069
298 -1.4255 -0.00012
299 -1.4061 -0.00007
300 -1.3699 -0.00002
301 -1.3164 -0.00000
302 -1.2624 -0.00000
303 -1.2027 -0.00000
304 -1.0809 -0.00000
305 -1.0558 -0.00000
306 -0.9844 -0.00000
307 -0.9278 -0.00000
308 -0.8748 -0.00000
309 -0.8063 -0.00000
310 -0.7689 -0.00000
311 -0.7326 -0.00000
312 -0.6694 -0.00000
313 -0.5711 -0.00000
314 -0.5558 -0.00000
315 -0.4768 -0.00000
316 -0.4605 -0.00000
317 -0.4092 -0.00000
318 -0.3354 -0.00000
319 -0.3023 -0.00000
320 -0.2517 -0.00000
321 -0.1938 -0.00000
322 -0.1418 -0.00000
323 -0.1035 -0.00000
324 -0.0512 -0.00000
325 0.0151 -0.00000
326 0.0421 -0.00000
327 0.0866 -0.00000
328 0.1114 -0.00000
329 0.1721 -0.00000
330 0.2018 -0.00000
331 0.2564 -0.00000
332 0.2968 -0.00000
333 0.3353 -0.00000
334 0.3711 -0.00000
335 0.4094 -0.00000
336 0.4459 -0.00000
337 0.4709 -0.00000
338 0.5096 -0.00000
339 0.5265 -0.00000
340 0.5712 -0.00000
341 0.5847 -0.00000
342 0.6099 -0.00000
343 0.6615 -0.00000
344 0.6862 -0.00000
345 0.7028 -0.00000
346 0.7424 -0.00000
347 0.7937 -0.00000
348 0.8277 -0.00000
349 0.8784 -0.00000
350 0.9271 -0.00000
351 0.9424 -0.00000
352 0.9831 -0.00000
353 0.9975 -0.00000
354 1.0525 -0.00000
355 1.0855 -0.00000
356 1.1522 -0.00000
357 1.1665 -0.00000
358 1.2071 -0.00000
359 1.2331 -0.00000
360 1.2741 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8647 2.00000
3 -23.6522 2.00000
4 -23.6262 2.00000
5 -23.5441 2.00000
6 -23.5267 2.00000
7 -23.3770 2.00000
8 -23.2775 2.00000
9 -23.2429 2.00000
10 -23.1959 2.00000
11 -23.1377 2.00000
12 -23.0574 2.00000
13 -22.9621 2.00000
14 -22.8576 2.00000
15 -22.8413 2.00000
16 -22.6647 2.00000
17 -22.4924 2.00000
18 -22.3882 2.00000
19 -22.2683 2.00000
20 -22.2231 2.00000
21 -22.1887 2.00000
22 -22.0510 2.00000
23 -22.0040 2.00000
24 -21.9524 2.00000
25 -21.8661 2.00000
26 -21.8477 2.00000
27 -21.7167 2.00000
28 -21.6063 2.00000
29 -21.5588 2.00000
30 -21.4412 2.00000
31 -21.4186 2.00000
32 -21.3704 2.00000
33 -21.3685 2.00000
34 -21.0999 2.00000
35 -20.9852 2.00000
36 -20.8476 2.00000
37 -20.8448 2.00000
38 -16.9964 2.00000
39 -14.9409 2.00000
40 -14.4261 2.00000
41 -13.1971 2.00000
42 -13.0375 2.00000
43 -12.9764 2.00000
44 -12.9040 2.00000
45 -12.8292 2.00000
46 -12.6732 2.00000
47 -12.5363 2.00000
48 -12.4925 2.00000
49 -12.3916 2.00000
50 -12.3096 2.00000
51 -12.2296 2.00000
52 -12.1999 2.00000
53 -12.0584 2.00000
54 -11.9615 2.00000
55 -11.9116 2.00000
56 -11.8535 2.00000
57 -11.8082 2.00000
58 -11.7258 2.00000
59 -11.6681 2.00000
60 -11.6415 2.00000
61 -11.5517 2.00000
62 -11.5132 2.00000
63 -11.4522 2.00000
64 -11.4184 2.00000
65 -11.3790 2.00000
66 -11.3458 2.00000
67 -11.2623 2.00000
68 -11.2134 2.00000
69 -11.1780 2.00000
70 -11.1294 2.00000
71 -11.0273 2.00000
72 -10.9402 2.00000
73 -10.7083 2.00000
74 -10.6778 2.00000
75 -10.6245 2.00000
76 -10.5858 2.00000
77 -10.5398 2.00000
78 -10.4648 2.00000
79 -10.4474 2.00000
80 -10.3692 2.00000
81 -10.3449 2.00000
82 -10.2704 2.00000
83 -10.1869 2.00000
84 -10.1756 2.00000
85 -10.1099 2.00000
86 -10.0819 2.00000
87 -10.0208 2.00000
88 -9.9560 2.00000
89 -9.9152 2.00000
90 -9.8938 2.00000
91 -9.8446 2.00000
92 -9.8026 2.00000
93 -9.7328 2.00000
94 -9.7166 2.00000
95 -9.6771 2.00000
96 -9.6472 2.00000
97 -9.6231 2.00000
98 -9.5731 2.00000
99 -9.5592 2.00000
100 -9.5226 2.00000
101 -9.4782 2.00000
102 -9.4550 2.00000
103 -9.4072 2.00000
104 -9.3368 2.00000
105 -9.2500 2.00000
106 -9.2391 2.00000
107 -9.1922 2.00000
108 -9.1538 2.00000
109 -9.1106 2.00000
110 -9.0830 2.00000
111 -9.0582 2.00000
112 -9.0119 2.00000
113 -8.9686 2.00000
114 -8.9181 2.00000
115 -8.8768 2.00000
116 -8.8459 2.00000
117 -8.7651 2.00000
118 -8.7391 2.00000
119 -8.7037 2.00000
120 -8.6603 2.00000
121 -8.6420 2.00000
122 -8.5959 2.00000
123 -8.5340 2.00000
124 -8.5195 2.00000
125 -8.4714 2.00000
126 -8.4398 2.00000
127 -8.3924 2.00000
128 -8.3735 2.00000
129 -8.3121 2.00000
130 -8.2737 2.00000
131 -8.2520 2.00000
132 -8.2192 2.00000
133 -8.2130 2.00000
134 -8.1533 2.00000
135 -8.1288 2.00000
136 -8.0717 2.00000
137 -8.0408 2.00000
138 -8.0143 2.00000
139 -7.9948 2.00000
140 -7.9728 2.00000
141 -7.9198 2.00000
142 -7.8889 2.00000
143 -7.8696 2.00000
144 -7.8299 2.00000
145 -7.7906 2.00000
146 -7.7555 2.00000
147 -7.6980 2.00000
148 -7.6658 2.00000
149 -7.6357 2.00000
150 -7.5797 2.00000
151 -7.5460 2.00000
152 -7.5235 2.00000
153 -7.4649 2.00000
154 -7.4342 2.00000
155 -7.4011 2.00000
156 -7.3927 2.00000
157 -7.3538 2.00000
158 -7.3304 2.00000
159 -7.3001 2.00000
160 -7.2788 2.00000
161 -7.2644 2.00000
162 -7.2293 2.00000
163 -7.1842 2.00000
164 -7.1388 2.00000
165 -7.1337 2.00000
166 -7.0940 2.00000
167 -7.0824 2.00000
168 -7.0610 2.00000
169 -7.0338 2.00000
170 -6.9851 2.00000
171 -6.9730 2.00000
172 -6.9070 2.00000
173 -6.8735 2.00000
174 -6.8463 2.00000
175 -6.8444 2.00000
176 -6.8293 2.00000
177 -6.8211 2.00000
178 -6.8087 2.00000
179 -6.7874 2.00000
180 -6.7557 2.00000
181 -6.7230 2.00000
182 -6.6853 2.00000
183 -6.6369 2.00000
184 -6.5993 2.00000
185 -6.5746 2.00000
186 -6.5431 2.00000
187 -6.5171 2.00000
188 -6.4868 2.00000
189 -6.4413 2.00000
190 -6.4155 2.00000
191 -6.3805 2.00000
192 -6.3578 2.00000
193 -6.2888 2.00000
194 -6.2509 2.00000
195 -6.2068 2.00000
196 -6.1941 2.00000
197 -6.1473 2.00000
198 -6.1320 2.00000
199 -6.1136 2.00000
200 -6.0779 2.00000
201 -6.0375 2.00000
202 -6.0022 2.00000
203 -5.9598 2.00000
204 -5.9422 2.00000
205 -5.9184 2.00000
206 -5.8926 2.00000
207 -5.8598 2.00000
208 -5.7930 2.00000
209 -5.7861 2.00000
210 -5.7359 2.00000
211 -5.7236 2.00000
212 -5.6723 2.00000
213 -5.6307 2.00000
214 -5.5978 2.00000
215 -5.5890 2.00000
216 -5.5607 2.00000
217 -5.5423 2.00000
218 -5.4877 2.00000
219 -5.4455 2.00000
220 -5.4032 2.00000
221 -5.2941 2.00000
222 -5.2425 2.00000
223 -5.1803 2.00000
224 -5.1086 2.00000
225 -5.0900 2.00000
226 -5.0711 2.00000
227 -5.0003 2.00000
228 -4.9719 2.00000
229 -4.9060 2.00000
230 -4.8590 2.00000
231 -4.8412 2.00000
232 -4.7882 2.00000
233 -4.7457 2.00000
234 -4.7303 2.00000
235 -4.6867 2.00000
236 -4.6602 2.00000
237 -4.6051 2.00000
238 -4.5633 2.00000
239 -4.5166 2.00000
240 -4.5034 2.00000
241 -4.4611 2.00000
242 -4.4033 2.00000
243 -4.3626 2.00000
244 -4.3096 2.00000
245 -4.1956 2.00000
246 -4.1731 2.00000
247 -4.1312 2.00000
248 -4.0770 2.00000
249 -4.0148 2.00000
250 -3.9631 2.00000
251 -3.9124 2.00000
252 -3.8818 2.00000
253 -3.7873 2.00000
254 -3.7482 2.00000
255 -3.6517 2.00000
256 -3.5674 2.00000
257 -3.5439 2.00000
258 -3.5053 2.00000
259 -3.4454 2.00000
260 -3.4146 2.00000
261 -3.3409 2.00000
262 -3.2756 2.00000
263 -3.2554 2.00000
264 -3.1916 2.00000
265 -3.1069 2.00000
266 -3.0844 2.00000
267 -3.0276 2.00000
268 -2.9815 2.00000
269 -2.8892 2.00000
270 -2.8178 2.00000
271 -2.7853 2.00000
272 -2.7530 2.00001
273 -2.7221 2.00002
274 -2.6429 2.00018
275 -2.5991 2.00058
276 -2.5794 2.00095
277 -2.5636 2.00140
278 -2.5305 2.00295
279 -2.5098 2.00457
280 -2.4367 2.01729
281 -2.3917 2.03281
282 -2.3411 2.05550
283 -2.3193 2.06436
284 -2.2758 2.06996
285 -2.2639 2.06633
286 -2.2179 2.01618
287 -2.1955 1.96367
288 -2.1547 1.80784
289 -2.1199 1.60961
290 -1.9200 0.15302
291 -1.9079 0.10339
292 -1.8658 -0.01516
293 -1.8015 -0.07072
294 -1.7261 -0.04821
295 -1.7078 -0.03983
296 -1.6411 -0.01588
297 -1.5385 -0.00216
298 -1.4432 -0.00020
299 -1.4120 -0.00008
300 -1.3563 -0.00001
301 -1.2808 -0.00000
302 -1.2148 -0.00000
303 -1.2043 -0.00000
304 -1.0758 -0.00000
305 -1.0604 -0.00000
306 -0.9729 -0.00000
307 -0.9482 -0.00000
308 -0.8359 -0.00000
309 -0.8161 -0.00000
310 -0.7718 -0.00000
311 -0.6977 -0.00000
312 -0.6449 -0.00000
313 -0.6026 -0.00000
314 -0.5298 -0.00000
315 -0.5009 -0.00000
316 -0.4375 -0.00000
317 -0.3989 -0.00000
318 -0.3655 -0.00000
319 -0.3033 -0.00000
320 -0.2414 -0.00000
321 -0.1718 -0.00000
322 -0.1353 -0.00000
323 -0.1128 -0.00000
324 -0.0378 -0.00000
325 0.0114 -0.00000
326 0.0435 -0.00000
327 0.0920 -0.00000
328 0.1334 -0.00000
329 0.1627 -0.00000
330 0.1880 -0.00000
331 0.2184 -0.00000
332 0.2586 -0.00000
333 0.3236 -0.00000
334 0.3708 -0.00000
335 0.3866 -0.00000
336 0.4143 -0.00000
337 0.4507 -0.00000
338 0.5118 -0.00000
339 0.5354 -0.00000
340 0.5725 -0.00000
341 0.5834 -0.00000
342 0.6383 -0.00000
343 0.6826 -0.00000
344 0.7141 -0.00000
345 0.7487 -0.00000
346 0.7622 -0.00000
347 0.8081 -0.00000
348 0.8245 -0.00000
349 0.8654 -0.00000
350 0.8972 -0.00000
351 0.9190 -0.00000
352 0.9796 -0.00000
353 1.0081 -0.00000
354 1.0702 -0.00000
355 1.1069 -0.00000
356 1.1246 -0.00000
357 1.1455 -0.00000
358 1.1926 -0.00000
359 1.2283 -0.00000
360 1.2570 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.486 27.194 0.004 0.018 -0.001 0.007 0.034 -0.001
27.194 37.954 0.005 0.025 -0.001 0.010 0.047 -0.002
0.004 0.005 4.329 0.001 -0.002 8.075 0.002 -0.003
0.018 0.025 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.001 -0.001 -0.002 -0.000 4.325 -0.003 -0.000 8.067
0.007 0.010 8.075 0.002 -0.003 15.074 0.003 -0.005
0.034 0.047 0.002 8.072 -0.000 0.003 15.067 -0.000
-0.001 -0.002 -0.003 -0.000 8.067 -0.005 -0.000 15.059
total augmentation occupancy for first ion, spin component: 1
6.849 -3.151 -0.883 1.802 0.141 0.338 -0.698 -0.058
-3.151 1.761 0.600 -1.415 -0.077 -0.202 0.484 0.032
-0.883 0.600 2.701 -0.450 -0.452 -0.736 0.140 0.247
1.802 -1.415 -0.450 3.925 -0.118 0.133 -1.144 0.063
0.141 -0.077 -0.452 -0.118 3.367 0.250 0.064 -0.856
0.338 -0.202 -0.736 0.133 0.250 0.223 -0.046 -0.100
-0.698 0.484 0.140 -1.144 0.064 -0.046 0.356 -0.024
-0.058 0.032 0.247 0.063 -0.856 -0.100 -0.024 0.244
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175869.89885174637.65326************ -235.53485 -66.28684 73.68874
Hartree180454.90898179487.42826************ -223.87822 -75.59169 83.19744
E(xc) -2228.15769 -2224.26378 -2222.96709 -1.86825 0.11123 0.17740
Local ************************352626.19297 405.57693 149.87806 -160.65991
n-local 2007.64536 1887.43850 1921.63436 41.43490 -1.31925 -3.14126
augment -166.30682 -152.09134 -169.47836 -4.96881 0.40205 0.35234
Kinetic 7462.25342 7400.15253 7394.51360 30.67727 -3.39227 7.47157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.7594233 -33.6963419 -29.1748158 11.4389713 3.8012909 1.0863186
in kB -5.6666582 -6.8785886 -5.9555888 2.3350896 0.7759749 0.2217552
external PRESSURE = -6.1669452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.150E+01 -.415E+02 0.185E+03 0.203E+01 0.402E+02 -.191E+03 -.760E+00 0.497E+00 0.584E+01 -.337E-03 0.414E-03 -.227E-04
-.293E+02 0.270E+02 0.176E+03 0.285E+02 -.273E+02 -.182E+03 -.650E+00 0.424E+00 0.655E+01 -.282E-04 -.448E-04 -.381E-04
0.239E+01 -.478E+01 0.402E+03 -.239E+01 0.489E+01 -.403E+03 0.201E-01 -.185E+00 0.166E+01 -.212E-04 -.755E-04 0.110E-03
0.238E+01 -.336E+01 0.402E+03 -.231E+01 0.350E+01 -.404E+03 0.753E-01 0.904E-02 0.160E+01 -.253E-06 -.102E-03 0.616E-04
-.134E+01 0.112E+02 0.285E+03 0.215E+01 -.107E+02 -.285E+03 -.332E+00 -.974E+00 0.362E+00 -.230E-04 -.733E-04 0.301E-04
0.182E+02 -.299E+02 0.169E+03 -.191E+02 0.327E+02 -.177E+03 0.150E+01 -.472E+01 0.721E+01 -.137E-03 0.192E-03 -.306E-03
0.151E+01 -.243E+01 0.512E+03 -.164E+01 0.299E+01 -.514E+03 0.176E+00 -.595E+00 0.264E+01 0.746E-05 -.696E-04 0.508E-04
0.138E+02 -.714E+02 0.178E+03 -.148E+02 0.715E+02 -.186E+03 0.183E+01 -.111E+00 0.814E+01 -.272E-04 0.883E-04 -.174E-03
-.742E+01 -.269E+01 0.419E+03 0.763E+01 0.260E+01 -.420E+03 0.460E-01 0.840E-01 0.162E+01 -.524E-05 0.858E-04 0.103E-03
0.531E+01 -.192E+01 0.410E+03 -.550E+01 0.172E+01 -.412E+03 0.185E+00 0.179E+00 0.142E+01 -.197E-04 0.188E-04 0.101E-03
0.352E+01 -.112E+02 0.285E+03 -.453E+01 0.107E+02 -.286E+03 0.836E+00 0.360E+00 0.961E+00 -.518E-04 0.848E-06 0.194E-04
-.964E+01 0.209E+01 0.188E+03 0.101E+02 -.239E+01 -.193E+03 -.704E+00 0.212E+00 0.394E+01 -.375E-04 0.110E-03 -.231E-03
-.164E+01 -.214E+01 0.516E+03 0.177E+01 0.202E+01 -.519E+03 -.103E+00 0.103E+00 0.269E+01 -.889E-05 0.590E-04 0.751E-04
-.253E+02 0.229E+02 0.219E+03 0.253E+02 -.229E+02 -.229E+03 -.267E+00 -.766E+00 0.110E+02 0.222E-03 0.206E-04 -.851E-04
-.398E+01 0.521E+01 0.419E+03 0.380E+01 -.527E+01 -.421E+03 -.289E-01 -.140E+00 0.118E+01 0.905E-06 0.978E-04 0.590E-04
-.777E+01 0.344E+01 0.408E+03 0.796E+01 -.333E+01 -.409E+03 -.236E+00 -.173E+00 0.148E+01 -.679E-05 0.142E-03 0.889E-04
-.207E+02 0.493E+01 0.298E+03 0.202E+02 -.510E+01 -.298E+03 0.517E+00 0.378E+00 0.507E+00 0.748E-05 0.119E-03 0.769E-04
-.563E+02 0.309E+02 0.203E+03 0.544E+02 -.296E+02 -.206E+03 0.146E+01 -.125E+01 0.266E+01 -.429E-04 0.892E-04 0.126E-03
-.383E+01 0.345E+01 0.519E+03 0.374E+01 -.354E+01 -.522E+03 0.485E-01 0.108E+00 0.252E+01 -.159E-04 0.900E-04 -.259E-04
-.409E+02 0.271E+02 0.192E+03 0.406E+02 -.287E+02 -.200E+03 -.579E+00 0.388E+01 0.935E+01 0.777E-04 -.197E-03 0.105E-03
-.329E+00 0.622E+01 0.411E+03 0.339E+00 -.592E+01 -.412E+03 -.281E+00 -.482E+00 0.167E+01 0.547E-05 -.933E-04 0.538E-04
-.479E+01 0.748E+01 0.403E+03 0.489E+01 -.718E+01 -.404E+03 0.549E-01 -.138E+00 0.119E+01 -.188E-04 -.805E-04 0.657E-04
-.907E+01 0.195E+02 0.299E+03 0.975E+01 -.190E+02 -.298E+03 -.347E+00 -.757E+00 -.125E+01 0.841E-05 -.145E-04 0.649E-04
-.193E+01 0.442E+01 0.514E+03 0.199E+01 -.387E+01 -.517E+03 0.116E-02 -.641E+00 0.289E+01 -.116E-05 -.692E-04 -.222E-04
-.395E+01 -.468E+01 0.404E+03 0.409E+01 0.420E+01 -.406E+03 0.482E-01 0.492E+00 0.157E+01 0.605E-05 -.113E-03 0.565E-04
-.779E+01 -.915E+01 0.276E+03 0.700E+01 0.899E+01 -.277E+03 0.381E+00 0.879E+00 0.167E+01 -.585E-05 -.401E-04 0.195E-04
0.435E+01 0.210E+01 0.399E+03 -.438E+01 -.225E+01 -.400E+03 -.720E-01 0.119E+00 0.107E+01 0.109E-04 -.123E-03 0.773E-04
-.825E+01 -.996E+01 0.171E+03 0.941E+01 0.848E+01 -.178E+03 -.985E+00 0.218E+01 0.673E+01 -.950E-05 -.410E-04 -.151E-03
-.773E+00 -.123E+01 0.509E+03 0.835E+00 0.784E+00 -.512E+03 -.427E-01 0.424E+00 0.250E+01 0.430E-05 -.957E-04 0.210E-04
0.463E+02 -.222E+02 0.156E+03 -.454E+02 0.217E+02 -.163E+03 0.500E+00 0.154E+01 0.749E+01 0.615E-05 -.213E-03 -.322E-03
-.256E+00 -.255E+01 0.512E+03 0.511E+00 0.260E+01 -.515E+03 -.282E+00 -.155E-01 0.305E+01 -.234E-05 -.927E-04 0.178E-04
0.400E+00 -.110E+02 0.423E+03 -.167E+00 0.108E+02 -.425E+03 -.556E-01 -.970E-02 0.152E+01 0.482E-04 -.561E-05 0.625E-04
0.372E+01 -.274E+02 0.286E+03 -.417E+01 0.274E+02 -.287E+03 0.106E+00 0.471E+00 0.218E+01 0.184E-04 -.133E-04 -.282E-04
-.619E+01 -.106E+02 0.407E+03 0.617E+01 0.105E+02 -.408E+03 0.793E-01 0.128E+00 0.101E+01 0.665E-05 -.482E-04 0.113E-03
-.130E+02 -.809E+01 0.291E+03 0.117E+02 0.762E+01 -.291E+03 0.107E+01 0.311E+00 -.618E-01 0.471E-04 -.117E-03 0.201E-05
-.500E+01 -.270E+02 0.218E+03 0.621E+01 0.263E+02 -.224E+03 -.925E+00 0.181E+00 0.682E+01 -.554E-05 0.664E-04 -.285E-03
-.178E+01 -.703E+01 0.518E+03 0.178E+01 0.660E+01 -.522E+03 -.416E-02 0.455E+00 0.300E+01 -.789E-06 -.228E-04 0.492E-04
0.203E+02 0.508E+02 0.184E+03 -.216E+02 -.513E+02 -.194E+03 0.440E-01 0.146E+01 0.108E+02 0.122E-03 -.262E-03 -.310E-03
0.379E+01 -.340E+01 0.520E+03 -.368E+01 0.329E+01 -.523E+03 -.143E+00 0.262E+00 0.256E+01 0.171E-04 0.146E-04 0.359E-04
0.582E+01 0.334E+01 0.404E+03 -.603E+01 -.332E+01 -.406E+03 0.101E-01 -.113E+00 0.126E+01 0.827E-05 0.157E-03 0.998E-04
0.129E+02 0.121E+02 0.286E+03 -.119E+02 -.116E+02 -.286E+03 -.104E+01 -.547E+00 0.221E+00 -.131E-04 0.572E-04 0.910E-05
0.363E+01 0.307E+01 0.423E+03 -.371E+01 -.279E+01 -.424E+03 0.160E+00 -.107E+00 0.132E+01 -.938E-05 0.131E-03 0.847E-04
-.502E+00 0.233E+01 0.324E+03 -.275E-01 -.249E+01 -.323E+03 0.918E+00 -.466E+00 -.563E+00 0.337E-04 0.180E-04 -.127E-04
0.369E+02 -.261E+02 0.192E+03 -.374E+02 0.280E+02 -.197E+03 0.829E+00 -.475E+01 0.416E+01 -.489E-04 0.236E-03 0.632E-05
0.415E+01 0.167E+01 0.519E+03 -.408E+01 -.194E+01 -.522E+03 -.647E-01 0.225E+00 0.257E+01 0.918E-05 0.115E-03 0.194E-04
0.165E+02 -.377E+02 0.177E+03 -.170E+02 0.376E+02 -.184E+03 0.593E+00 -.111E+01 0.693E+01 0.450E-04 -.980E-04 0.394E-04
-.299E+00 0.141E+01 0.513E+03 0.239E+00 -.174E+01 -.516E+03 0.306E-01 0.380E+00 0.273E+01 0.448E-05 0.112E-03 0.159E-04
0.278E+01 0.559E+01 0.405E+03 -.289E+01 -.572E+01 -.407E+03 0.954E-01 0.273E+00 0.165E+01 0.119E-04 -.215E-04 0.554E-04
-.329E+01 0.187E+01 0.279E+03 0.354E+01 -.199E+01 -.279E+03 -.333E+00 0.302E+00 0.432E+00 -.442E-06 0.588E-04 0.729E-04
0.799E+01 0.309E+01 0.416E+03 -.783E+01 -.333E+01 -.417E+03 -.256E+00 0.158E+00 0.149E+01 -.783E-05 0.275E-04 0.411E-04
0.163E+02 -.946E+01 0.283E+03 -.162E+02 0.911E+01 -.283E+03 -.341E+00 0.789E+00 0.608E+00 -.427E-05 0.120E-03 0.510E-04
-.597E+01 0.735E+01 0.161E+03 0.597E+01 -.809E+01 -.170E+03 -.982E+00 0.121E+01 0.818E+01 -.285E-04 0.227E-05 0.329E-04
0.289E+01 0.261E+01 0.515E+03 -.280E+01 -.301E+01 -.518E+03 -.488E-01 0.306E+00 0.256E+01 0.659E-05 -.280E-05 -.314E-04
0.128E+02 0.315E+02 0.152E+03 -.122E+02 -.312E+02 -.158E+03 0.781E+00 -.229E+00 0.616E+01 0.409E-04 -.593E-04 0.158E-03
-.143E+01 0.417E+01 0.511E+03 0.154E+01 -.423E+01 -.514E+03 -.160E+00 0.137E+00 0.275E+01 -.128E-04 -.419E-04 -.401E-04
0.644E+01 0.148E+02 0.279E+03 -.667E+01 -.147E+02 -.279E+03 0.151E+00 -.463E+00 -.901E-01 0.950E-05 -.836E-04 0.742E-04
0.232E+01 0.297E+01 0.513E+03 -.238E+01 -.268E+01 -.515E+03 0.402E-01 -.243E+00 0.230E+01 0.642E-05 -.834E-04 -.264E-05
0.119E+02 -.165E+01 0.281E+03 -.107E+02 0.226E+01 -.280E+03 -.118E+01 -.182E+00 -.319E+00 -.292E-04 -.113E-03 0.484E-04
-.122E+01 -.509E+01 0.512E+03 0.111E+01 0.505E+01 -.514E+03 0.787E-01 0.303E-01 0.248E+01 -.511E-05 -.529E-04 0.850E-04
-.103E+02 -.262E+02 0.301E+03 0.100E+02 0.260E+02 -.302E+03 -.408E+00 0.114E+01 0.173E+00 0.688E-05 0.598E-04 0.217E-04
-.192E+01 -.735E+00 0.523E+03 0.227E+01 0.922E+00 -.526E+03 -.340E+00 -.144E+00 0.277E+01 -.146E-04 0.943E-04 0.281E-04
0.505E+01 0.942E+01 0.311E+03 -.400E+01 -.939E+01 -.311E+03 -.887E+00 -.161E+00 -.206E+00 0.724E-05 0.126E-03 0.784E-05
0.114E+01 0.368E+01 0.521E+03 -.113E+01 -.329E+01 -.524E+03 -.346E-01 -.336E+00 0.272E+01 0.269E-05 0.511E-04 -.402E-04
0.159E+02 0.130E+02 0.303E+03 -.130E+02 -.116E+02 -.302E+03 -.270E+01 -.122E+01 -.664E+00 -.548E-06 -.785E-04 0.486E-04
-.229E+02 0.316E+02 -.339E+03 0.310E+02 -.429E+02 0.348E+03 -.813E+01 0.112E+02 -.887E+01 -.987E-04 0.107E-03 -.358E-03
0.500E+02 -.246E+02 -.773E+03 -.629E+02 0.296E+02 0.792E+03 0.128E+02 -.465E+01 -.199E+02 -.298E-03 0.245E-03 0.135E-03
-.418E+02 0.306E+02 -.292E+03 0.476E+02 -.353E+02 0.300E+03 -.567E+01 0.499E+01 -.816E+01 0.907E-04 -.172E-03 0.982E-04
0.794E+01 0.274E+02 -.321E+02 -.383E+00 -.359E+02 0.301E+02 -.771E+01 0.867E+01 0.169E+01 0.134E-03 0.175E-04 -.129E-04
0.171E+02 0.178E+02 -.396E+03 -.166E+02 -.161E+02 0.405E+03 -.436E+00 -.202E+01 -.897E+01 -.140E-03 -.578E-04 0.105E-03
-.503E+02 0.937E+02 -.740E+03 0.511E+02 -.104E+03 0.761E+03 -.751E+00 0.101E+02 -.215E+02 -.247E-04 -.378E-04 -.160E-03
-.643E+01 0.117E+02 -.271E+03 -.141E+01 -.110E+02 0.284E+03 0.801E+01 -.686E+00 -.132E+02 -.530E-04 0.142E-03 -.251E-03
-.110E+02 -.289E+02 -.274E+03 0.128E+02 0.383E+02 0.277E+03 -.179E+01 -.967E+01 -.252E+01 -.196E-04 -.398E-04 0.103E-03
-.280E+02 0.444E+02 -.731E+02 0.243E+02 -.665E+02 0.663E+02 0.389E+01 0.222E+02 0.674E+01 0.711E-04 0.900E-04 -.234E-03
0.685E+01 -.802E+02 -.324E+03 -.144E+02 0.857E+02 0.322E+03 0.754E+01 -.560E+01 0.137E+01 -.796E-04 -.107E-03 -.490E-03
-.350E+02 -.696E+02 -.722E+03 0.494E+02 0.784E+02 0.740E+03 -.144E+02 -.916E+01 -.187E+02 -.437E-03 -.541E-03 -.144E-02
0.322E+00 0.126E+02 -.211E+03 0.267E+00 -.133E+02 0.216E+03 -.347E+00 0.505E+00 -.488E+01 -.346E-04 -.253E-04 -.312E-03
0.908E+01 -.597E+02 -.183E+03 -.106E+02 0.613E+02 0.185E+03 0.154E+01 -.146E+01 -.228E+01 0.430E-04 -.647E-04 -.262E-03
-.264E+02 -.582E+02 -.244E+03 0.304E+02 0.666E+02 0.246E+03 -.416E+01 -.828E+01 -.223E+01 0.165E-03 -.203E-03 -.192E-03
-.500E+02 -.104E+03 -.645E+03 0.634E+02 0.112E+03 0.658E+03 -.134E+02 -.862E+01 -.132E+02 -.177E-03 0.951E-04 -.778E-03
-.224E+02 0.593E+02 -.840E+02 0.283E+02 -.782E+02 0.835E+02 -.601E+01 0.188E+02 0.557E+00 -.118E-03 0.383E-03 0.179E-04
0.294E+02 -.387E+01 -.657E+03 -.435E+02 0.457E+01 0.669E+03 0.141E+02 -.235E+00 -.122E+02 0.558E-04 -.180E-03 0.420E-03
-.351E+02 -.625E+02 -.207E+03 0.483E+02 0.689E+02 0.197E+03 -.135E+02 -.641E+01 0.966E+01 0.961E-04 0.739E-04 0.911E-04
-.563E+02 0.274E+02 -.328E+03 0.600E+02 -.264E+02 0.321E+03 -.338E+01 -.127E+01 0.695E+01 0.339E-04 -.603E-04 0.223E-03
0.730E+00 0.206E+01 -.607E+02 -.114E+02 0.163E+02 0.604E+02 0.109E+02 -.185E+02 0.377E+00 0.806E-04 0.247E-03 -.121E-04
-.433E+02 0.690E+02 -.233E+03 0.492E+02 -.801E+02 0.236E+03 -.604E+01 0.111E+02 -.263E+01 -.155E-03 0.275E-05 0.352E-04
0.606E+02 0.642E+02 -.115E+03 -.622E+02 -.691E+02 0.110E+03 0.193E+01 0.479E+01 0.562E+01 -.104E-04 0.973E-04 -.186E-04
-.398E+02 -.185E+02 -.112E+03 0.411E+02 0.683E+01 0.113E+03 -.147E+01 0.115E+02 -.125E+01 -.480E-06 0.202E-03 -.262E-03
-.126E+03 0.224E+01 -.230E+03 0.143E+03 0.199E+00 0.225E+03 -.170E+02 -.199E+01 0.536E+01 0.183E-03 0.223E-04 -.172E-03
0.588E+01 0.511E+02 -.718E+03 -.192E+01 -.560E+02 0.736E+03 -.404E+01 0.523E+01 -.183E+02 0.435E-04 0.187E-03 0.327E-03
0.791E+02 0.103E+02 -.348E+03 -.899E+02 -.895E+01 0.365E+03 0.109E+02 -.114E+01 -.168E+02 -.965E-04 0.188E-03 0.164E-03
0.676E+02 0.672E+02 -.274E+03 -.690E+02 -.755E+02 0.271E+03 0.164E+01 0.833E+01 0.265E+01 0.239E-03 -.139E-04 -.222E-03
0.709E+02 -.402E+02 0.571E+02 -.815E+02 0.451E+02 -.623E+02 0.108E+02 -.499E+01 0.548E+01 0.262E-03 -.135E-03 -.578E-04
0.633E+01 -.170E+02 -.219E+03 0.275E+01 0.288E+02 0.205E+03 -.921E+01 -.120E+02 0.130E+02 -.143E-03 -.793E-04 -.108E-03
0.170E+02 0.176E+01 -.364E+03 -.210E+02 -.130E+02 0.374E+03 0.388E+01 0.112E+02 -.102E+02 -.671E-04 0.142E-03 -.658E-03
0.335E+02 -.280E+02 -.622E+03 -.543E+02 0.403E+02 0.626E+03 0.214E+02 -.125E+02 -.371E+01 0.274E-03 0.208E-03 -.397E-03
-.375E+01 -.573E+02 -.546E+03 0.206E+02 0.599E+02 0.552E+03 -.168E+02 -.285E+01 -.518E+01 0.506E-04 -.127E-03 -.545E-03
0.175E+02 -.525E+01 -.842E+02 -.249E+02 0.134E+02 0.810E+02 0.773E+01 -.831E+01 0.292E+01 0.464E-04 -.101E-03 -.341E-04
0.601E+02 0.457E+02 -.219E+03 -.739E+02 -.430E+02 0.218E+03 0.140E+02 -.242E+01 0.136E+01 0.697E-04 -.176E-03 0.883E-04
-.151E+01 -.455E+02 -.322E+03 0.599E+01 0.540E+02 0.329E+03 -.434E+01 -.881E+01 -.741E+01 -.122E-04 0.158E-03 0.154E-03
0.226E+02 0.126E+02 0.537E+02 -.221E+02 -.163E+02 -.627E+02 -.470E+00 0.434E+01 0.877E+01 -.294E-04 0.198E-03 0.218E-03
-.174E+02 0.111E+03 -.605E+03 0.145E+02 -.135E+03 0.595E+03 0.269E+01 0.239E+02 0.103E+02 -.803E-04 -.234E-03 -.487E-03
0.372E+02 -.176E+02 -.270E+03 -.352E+02 0.196E+02 0.272E+03 -.193E+01 -.226E+01 -.251E+01 -.149E-04 -.383E-04 0.453E-04
-.548E+02 -.102E+02 -.320E+03 0.527E+02 0.926E+01 0.322E+03 0.220E+01 0.103E+01 -.227E+01 0.398E-04 -.776E-04 -.330E-04
0.355E+01 -.127E+02 -.283E+03 0.537E+00 0.118E+02 0.282E+03 -.444E+01 0.116E+01 0.869E+00 -.269E-03 0.598E-04 -.549E-03
0.844E+01 0.350E+02 -.341E+03 -.525E+01 -.337E+02 0.343E+03 -.331E+01 -.163E+01 -.194E+01 -.786E-04 0.150E-03 -.150E-03
0.140E+02 -.452E+02 -.315E+03 -.700E+01 0.442E+02 0.310E+03 -.711E+01 0.812E+00 0.420E+01 0.890E-04 0.300E-04 -.189E-03
0.120E+02 -.272E+00 -.351E+03 -.129E+02 0.977E+00 0.352E+03 0.916E+00 -.613E+00 -.168E+01 -.159E-04 0.155E-03 -.202E-06
-.194E+01 0.245E+02 -.253E+03 0.243E+01 -.211E+02 0.254E+03 -.765E+00 -.366E+01 -.162E+01 0.266E-03 0.727E-04 0.232E-03
-.149E+02 -.274E+02 -.361E+03 0.130E+02 0.236E+02 0.359E+03 0.201E+01 0.374E+01 0.124E+01 0.552E-04 -.343E-04 0.162E-03
0.260E+01 0.946E+01 -.338E+03 -.197E+01 -.793E+01 0.339E+03 -.754E+00 -.138E+01 -.749E+00 -.360E-04 -.377E-04 0.739E-04
0.128E+02 0.705E+02 -.290E+03 -.916E+01 -.709E+02 0.291E+03 -.377E+01 0.607E+00 -.791E+00 -.372E-04 0.555E-05 -.137E-03
-.449E+02 -.662E+02 -.256E+03 0.453E+02 0.621E+02 0.258E+03 -.393E+00 0.404E+01 -.166E+01 0.115E-03 -.493E-04 -.162E-03
-.464E+02 -.437E+00 -.276E+03 0.431E+02 0.413E+00 0.278E+03 0.303E+01 0.188E+00 -.203E+01 0.132E-04 0.895E-05 -.258E-03
-.299E+02 0.286E+02 -.277E+03 0.255E+02 -.321E+02 0.277E+03 0.422E+01 0.361E+01 0.502E+00 0.263E-04 0.515E-04 0.187E-03
0.379E+02 0.230E+02 -.215E+03 -.387E+02 -.206E+02 0.213E+03 0.886E+00 -.243E+01 0.219E+01 -.146E-03 -.463E-04 -.635E-05
0.323E+02 -.348E+02 -.391E+03 -.312E+02 0.390E+02 0.388E+03 -.134E+01 -.393E+01 0.298E+01 0.108E-03 -.135E-03 -.200E-03
0.211E+02 0.461E+01 -.183E+03 -.228E+02 -.997E+00 0.184E+03 0.171E+01 -.348E+01 -.199E+00 0.175E-03 -.109E-03 -.121E-03
-.818E+01 -.180E+02 -.275E+03 0.953E+01 0.195E+02 0.274E+03 -.918E+00 -.135E+01 0.169E+01 -.121E-04 0.149E-03 -.326E-03
-.343E+02 -.833E+01 -.370E+03 0.353E+02 0.519E+01 0.370E+03 -.108E+01 0.312E+01 -.417E+00 -.445E-04 0.313E-03 0.142E-03
0.124E+02 0.223E+02 -.250E+03 -.129E+02 -.193E+02 0.251E+03 0.622E+00 -.351E+01 -.100E+01 0.175E-03 -.221E-04 -.288E-05
0.101E+02 0.307E+02 -.411E+03 -.109E+02 -.260E+02 0.409E+03 0.576E+00 -.430E+01 0.172E+01 0.447E-04 -.497E-04 0.185E-03
-.267E+02 -.263E+02 -.337E+03 0.270E+02 0.228E+02 0.337E+03 -.266E+00 0.348E+01 -.339E+00 -.179E-04 0.333E-04 0.789E-04
0.493E+02 0.345E+02 -.339E+03 -.451E+02 -.371E+02 0.339E+03 -.411E+01 0.257E+01 -.503E+00 -.157E-04 -.657E-04 0.794E-04
-.186E+02 0.400E+02 -.325E+03 0.175E+02 -.394E+02 0.326E+03 0.116E+01 -.497E+00 -.424E+00 0.774E-04 -.350E-03 -.241E-03
0.146E+02 -.137E+02 -.283E+03 -.177E+02 0.155E+02 0.285E+03 0.304E+01 -.196E+01 -.174E+01 -.117E-03 0.694E-04 -.377E-03
-.532E+01 0.425E+00 -.272E+03 0.534E+01 -.447E+00 0.272E+03 -.211E-01 0.204E-01 -.129E+00 -.901E-04 -.218E-03 0.292E-03
0.140E+03 -.453E+01 -.560E+03 -.139E+03 0.409E+01 0.560E+03 -.145E+00 0.758E+00 0.823E+00 -.111E-03 -.499E-03 -.113E-03
-.901E+01 -.767E+02 -.555E+03 0.872E+01 0.790E+02 0.561E+03 0.646E+00 -.292E+01 -.562E+01 -.207E-03 -.421E-03 -.288E-03
-.835E+02 0.380E+02 -.589E+03 0.838E+02 -.380E+02 0.589E+03 0.289E+00 0.119E+01 0.419E-01 -.323E-03 -.635E-03 -.587E-04
0.436E+02 -.298E+02 -.695E+02 -.482E+02 0.328E+02 0.696E+02 0.459E+01 -.300E+01 -.131E+00 -.388E-04 -.577E-04 0.942E-04
0.980E+01 0.508E+02 -.794E+02 -.109E+02 -.559E+02 0.810E+02 0.111E+01 0.512E+01 -.168E+01 -.357E-04 -.562E-04 0.121E-04
-.218E+02 0.154E+01 -.333E+02 0.237E+02 -.168E+01 0.282E+02 -.197E+01 0.143E+00 0.511E+01 -.150E-04 -.108E-03 0.133E-03
0.413E+02 0.608E+02 -.132E+03 -.430E+02 -.660E+02 0.132E+03 0.183E+01 0.517E+01 0.305E+00 -.541E-04 -.176E-03 0.160E-04
0.511E+02 -.402E+02 -.108E+03 -.547E+02 0.438E+02 0.105E+03 0.322E+01 -.342E+01 0.322E+01 -.352E-04 -.936E-04 -.120E-03
0.306E+02 -.222E+02 -.180E+03 -.314E+02 0.238E+02 0.185E+03 0.951E+00 -.170E+01 -.496E+01 -.515E-04 -.181E-03 0.422E-04
-.175E+02 -.791E+02 -.126E+03 0.189E+02 0.848E+02 0.126E+03 -.148E+01 -.546E+01 0.750E+00 -.591E-04 -.102E-03 -.154E-03
0.225E+02 0.864E+01 -.125E+03 -.231E+02 -.914E+01 0.127E+03 0.382E+00 0.802E+00 -.180E+01 -.681E-05 -.394E-04 -.639E-04
-.371E+02 -.221E+02 -.905E+02 0.408E+02 0.243E+02 0.938E+02 -.374E+01 -.225E+01 -.335E+01 0.128E-05 -.222E-04 0.524E-04
-.223E+02 -.415E+02 -.167E+03 0.232E+02 0.448E+02 0.170E+03 -.100E+01 -.383E+01 -.346E+01 -.904E-04 -.205E-03 0.170E-04
0.114E+02 0.583E+02 -.160E+03 -.140E+02 -.636E+02 0.164E+03 0.224E+01 0.466E+01 -.280E+01 -.801E-04 -.210E-03 0.646E-04
-.642E+02 0.200E+02 -.121E+03 0.690E+02 -.214E+02 0.119E+03 -.489E+01 0.143E+01 0.202E+01 -.444E-04 -.177E-03 -.362E-04
-----------------------------------------------------------------------------------------------
0.158E+02 -.144E+02 -.459E+02 0.995E-13 0.817E-13 -.252E-11 -.160E+02 0.145E+02 0.459E+02 -.117E-02 -.233E-02 -.645E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.232989 -0.803553 0.079706
-2.39143 18.28492 10.79530 -1.424633 0.044156 0.572780
8.90215 15.88120 8.06106 0.017285 -0.075863 0.029940
0.13751 17.08306 8.06106 0.144706 0.143960 0.047571
-0.53805 18.88584 9.42818 0.477500 -0.463794 0.273630
-1.04031 14.67935 10.79530 0.564191 -1.936680 -0.791053
-1.71587 16.48213 6.69394 0.043840 -0.039071 -0.076942
7.72433 13.47749 10.79530 0.747486 -0.015537 0.219754
6.54652 11.07378 8.06106 0.248299 -0.005780 -0.010049
10.25328 12.27563 8.06106 -0.004381 -0.022865 -0.053803
9.57771 14.07842 9.42818 -0.169705 -0.188351 0.410217
9.07546 9.87192 10.79530 -0.211482 -0.085962 -0.889229
8.39990 11.67470 6.69394 0.032064 -0.016664 -0.155935
5.36870 8.67006 10.79530 -0.276654 -0.705362 1.590141
4.19088 6.26635 8.06106 -0.202230 -0.193515 -0.009441
7.89764 7.46821 8.06106 -0.041733 -0.056400 0.038012
7.22208 9.27099 9.42818 0.028740 0.198975 0.493448
6.71982 5.06449 10.79530 -0.359088 0.017581 -0.773336
6.04426 6.86728 6.69394 -0.045354 0.019020 -0.035022
3.01306 3.86264 10.79530 -0.839115 2.345585 0.855364
1.83524 1.45892 8.06106 -0.269469 -0.186407 0.102247
5.54200 2.66078 8.06106 0.156725 0.159461 0.010323
4.86644 4.46357 9.42818 0.335243 -0.312452 -0.194265
3.68862 2.05985 6.69394 0.054862 -0.089496 -0.087119
3.84427 18.28492 8.06106 0.186415 0.011302 0.013160
6.21756 0.85800 9.42818 -0.407968 0.712041 0.460846
10.59988 0.25707 8.06106 -0.102803 -0.025597 -0.099487
6.37321 17.08306 10.79530 0.172922 0.694614 0.012219
5.69765 18.88584 6.69394 0.020374 -0.018126 -0.116440
2.66645 15.88120 10.79530 1.451389 1.033767 -0.273243
1.99089 17.68399 6.69394 -0.025578 0.036333 -0.198089
1.48863 13.47749 8.06106 0.178282 -0.182129 -0.024774
0.81307 15.28027 9.42818 -0.345431 0.441656 0.534220
5.19539 14.67935 8.06106 0.056507 -0.021860 -0.019449
4.51983 16.48213 9.42818 -0.286138 -0.166634 -0.032078
4.01758 12.27563 10.79530 0.286148 -0.598101 0.992725
3.34201 14.07842 6.69394 -0.000557 0.022027 -0.162724
0.31082 11.07378 10.79530 -1.257095 0.994016 1.064817
-0.36475 12.87656 6.69394 -0.029483 0.143143 -0.055436
-0.86700 8.67006 8.06106 -0.198036 -0.097872 -0.011077
-1.54256 10.47285 9.42818 -0.020127 -0.015081 0.470566
2.83976 9.87192 8.06106 0.076538 0.174972 0.056346
2.16420 11.67470 9.42818 0.389202 -0.624821 -0.182082
1.66194 7.46821 10.79530 0.343614 -2.891203 -1.364081
0.98638 9.27099 6.69394 0.012004 -0.047774 -0.024618
10.42658 6.26635 10.79530 0.122337 -1.267927 0.668491
9.75102 8.06914 6.69394 -0.028456 0.047597 -0.123550
9.24876 3.86264 8.06106 -0.007265 0.135871 0.033764
8.57320 5.66542 9.42818 -0.076336 0.182295 0.539160
0.48412 5.06449 8.06106 -0.092071 -0.082533 0.047965
-0.19144 6.86728 9.42818 -0.219367 0.442631 0.512717
11.77770 2.66078 10.79530 -0.990669 0.472824 0.088876
11.10214 4.46357 6.69394 0.041862 -0.092004 -0.126858
8.07094 1.45892 10.79530 1.389375 0.078415 -0.261207
7.39538 3.26171 6.69394 -0.053306 0.083692 -0.185070
9.92432 2.05985 9.42818 -0.076981 -0.416901 0.253842
-0.01814 0.85800 6.69394 -0.010471 0.049655 -0.074812
8.22659 17.68399 9.42818 0.006847 0.424768 0.175926
7.04877 15.28027 6.69394 -0.033687 -0.013011 -0.108852
5.87095 12.87656 9.42818 -0.677894 0.929752 0.069131
4.69314 10.47285 6.69394 0.015125 0.041983 -0.089464
3.51532 8.06914 9.42818 0.170637 -0.130993 0.009153
2.33750 5.66542 6.69394 -0.020468 0.044868 -0.136386
1.15968 3.26171 9.42818 0.241581 0.137031 -0.363592
6.79344 16.74072 12.45421 -0.079086 -0.043185 -0.205164
8.11794 19.05704 14.17782 -0.145539 0.396096 -0.267631
8.58725 2.21377 12.28429 0.077952 0.207976 -0.101610
10.77513 4.65821 11.58104 -0.151507 0.169798 -0.233701
11.34828 2.42698 12.50154 0.154571 -0.314006 0.008361
8.12978 7.27950 14.27334 0.072361 0.206704 -0.457933
9.24977 9.60396 12.44458 0.176978 0.013705 -0.275346
10.33041 6.96868 12.42303 0.015209 -0.246540 -0.034279
7.69553 12.02167 11.82751 0.253303 0.142924 -0.018193
8.56808 14.16148 12.45423 0.035407 -0.072892 -0.166983
10.12893 11.92164 13.98824 -0.012906 -0.364330 -0.277862
9.52167 17.26710 12.12681 0.243606 -0.158729 -0.285434
3.21165 13.27302 12.02672 0.057983 0.151108 -0.272875
3.79460 15.82888 12.14527 -0.128366 0.117859 0.036357
5.59991 13.65054 13.54400 -0.031111 0.069393 -0.052514
2.13543 18.24642 11.71875 -0.168677 0.009102 -0.019774
6.35122 1.27150 13.52615 0.004003 0.462739 -0.219709
5.05339 18.42120 12.11842 -0.275256 0.038791 0.101459
4.07070 4.24312 12.35095 0.314883 -0.285070 0.030920
6.11471 6.32888 11.73723 0.222670 -0.143622 0.053290
6.78242 4.00400 12.13580 -0.078242 -0.049863 -0.057318
4.09197 9.02111 12.08871 0.324070 -0.160987 0.066514
4.96930 11.37806 11.94939 -0.260704 -0.099677 -0.290892
6.39871 8.64818 12.41174 -0.041320 0.448714 -0.142227
0.14788 5.59468 13.93266 -0.084725 0.315489 -0.232604
1.61171 7.69877 12.48375 0.148491 0.185575 0.188974
-0.38314 10.45269 12.39510 0.215399 0.051347 -0.031836
0.04363 12.88567 11.25302 0.205265 -0.085790 0.285678
2.02959 10.84839 12.25796 -0.131862 -0.118639 -0.366231
-1.33195 15.02828 12.48585 -0.118858 -0.044807 -0.220813
-0.30295 17.53987 13.42663 0.515847 -0.248549 0.285918
1.37293 14.86032 13.01354 0.073821 -0.288986 0.413123
0.45552 0.54841 11.72432 0.336198 -0.148573 -0.287350
2.11375 2.96141 11.99088 0.246711 0.240553 0.474570
3.56493 0.74423 12.31412 0.140989 -0.335053 -0.064736
2.05617 5.56565 11.31809 0.010861 0.558447 -0.256192
4.66732 9.01439 14.76714 -0.218769 0.177520 -0.165325
9.85260 3.47763 12.83105 0.053111 -0.336181 -0.440383
9.49519 8.11366 13.63622 0.112781 0.067202 -0.219875
8.80274 12.54315 13.17362 -0.352205 0.248220 -0.008265
8.17849 17.47077 13.57342 -0.112012 -0.289904 -0.221697
4.13860 14.41274 13.13468 -0.130207 -0.212343 -0.092206
5.08840 16.90703 13.25167 0.011437 0.091776 0.035614
3.53180 18.94541 12.86343 -0.273361 -0.210935 0.073189
7.19261 2.77070 13.43862 0.137873 -0.001428 -0.135155
5.49541 4.94582 13.18178 -0.117426 0.149960 -0.079793
6.64968 7.13178 13.39715 -0.171705 0.180211 -0.275616
5.30384 9.76452 13.30506 0.012640 -0.001184 -0.000812
6.18944 12.08718 13.07269 -0.250445 0.162392 0.047433
1.59362 5.87044 13.04733 -0.180994 0.107610 0.131808
2.51674 9.22870 12.79447 0.029274 -0.021380 -0.086860
0.91573 11.01036 13.72497 -0.242401 0.256660 -0.122092
1.42050 13.20051 12.38334 -0.016434 0.138166 0.670462
0.05306 15.91910 13.11185 0.430846 0.166105 0.052746
1.12925 18.56490 13.46837 -0.058732 -0.018863 -0.009901
1.91214 1.34205 12.61547 0.136273 -0.522562 0.082732
2.91141 3.67350 13.61747 -0.197224 0.373029 0.195314
12.10708 1.04490 13.43228 0.070491 0.033882 -0.045788
10.95193 5.57350 13.54926 0.140886 -0.022859 -0.531317
10.67435 10.30684 13.53044 -0.005484 0.175593 0.002834
9.47379 15.61398 12.95766 -0.021819 -0.129883 0.026140
6.60576 9.21589 22.52812 0.000938 -0.001790 0.000630
3.01411 9.50067 16.45146 0.129987 0.318325 1.039007
4.47427 9.63412 16.07825 0.359637 -0.589675 -0.057061
5.39760 9.04389 17.16273 0.549474 1.147711 -0.526713
5.68733 9.81579 22.55206 0.007427 -0.003570 0.000845
6.38364 8.19478 22.86232 0.004057 0.007109 -0.001825
6.99951 9.18812 21.50416 0.001527 0.000139 0.004745
2.65521 8.46283 16.38217 0.088770 0.028044 -0.069589
2.41009 10.14293 15.82709 -0.371383 0.204177 -0.237600
2.83497 9.85499 17.48848 0.183603 -0.170138 -0.159543
4.74767 10.68675 15.93259 -0.040977 0.307390 0.236039
1.71189 9.43317 14.23917 -0.222318 0.293348 0.023128
7.35212 9.66440 23.19561 -0.005216 -0.004906 -0.008108
5.59429 9.85863 17.89840 -0.141774 -0.456094 -0.096446
4.97475 8.19322 17.66865 -0.334250 -0.592818 0.283493
6.37978 8.76320 16.74767 -0.109394 0.001250 -0.037639
-----------------------------------------------------------------------------------
total drift: -0.160911 0.084291 0.044844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -784.4026272745 eV
energy without entropy= -784.4980427124 energy(sigma->0) = -784.43443242
d Force = 0.3353021E+00[ 0.108E+00, 0.562E+00] d Energy = 0.3362530E+00-0.951E-03
d Force = 0.2249692E+03[ 0.226E+03, 0.224E+03] d Ewald = 0.2249679E+03 0.136E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.336253 1 .order -0.335302 -0.562125 -0.108480
(g-gl).g = 0.879E+00 g.g = 0.104E+01 gl.gl = 0.157E+01
g(Force) = 0.104E+01 g(Stress)= 0.000E+00 ortho = 0.243E-02
gamma = 0.55932
trial = 0.54119
opt step = 0.66862 (harmonic = 0.67060) maximal distance =0.06896390
next E = -784.415412 (d E = -0.34904)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.7584120E-02 (-0.9269821E+00)
number of electron 577.9999830 magnetization
augmentation part 8.4717716 magnetization
free energy = -0.784395033574E+03 energy without entropy= -0.784489153107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.2234621E-01 (-0.2507013E-01)
number of electron 577.9999830 magnetization
augmentation part 8.4715025 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
0.7528
free energy = -0.784417379788E+03 energy without entropy= -0.784511781929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.1338124E-02 (-0.3699573E-03)
number of electron 577.9999830 magnetization
augmentation part 8.4710556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
1.1240 1.6290
free energy = -0.784416041664E+03 energy without entropy= -0.784509954200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.5889102E-03 (-0.6372160E-03)
number of electron 577.9999830 magnetization
augmentation part 8.4696299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
1.9022 1.0295 0.5489
free energy = -0.784415452754E+03 energy without entropy= -0.784510475242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.3170631E-04 (-0.1959052E-03)
number of electron 577.9999830 magnetization
augmentation part 8.4709162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
2.0178 0.9576 0.5817 0.5817
free energy = -0.784415421047E+03 energy without entropy= -0.784509056029E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.6011990E-04 (-0.3590039E-04)
number of electron 577.9999830 magnetization
augmentation part 8.4694782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
2.2551 0.9377 0.9377 0.8313 0.4424
free energy = -0.784415360927E+03 energy without entropy= -0.784509703720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.3428978E-04 (-0.4412022E-04)
number of electron 577.9999830 magnetization
augmentation part 8.4710445 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
2.2726 1.0220 1.0220 0.7842 0.7842 0.4095
free energy = -0.784415326638E+03 energy without entropy= -0.784509225403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.8577736E-05 (-0.1235102E-04)
number of electron 577.9999830 magnetization
augmentation part 8.4697383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
2.3331 1.1890 1.1890 0.8087 0.8087 0.5810 0.4066
free energy = -0.784415335215E+03 energy without entropy= -0.784509337803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.6539522E-06 (-0.1661400E-05)
number of electron 577.9999830 magnetization
augmentation part 8.4697383 magnetization
free energy = -0.784415335869E+03 energy without entropy= -0.784509348618E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6468 2 -92.5982 3 -91.1066 4 -91.0434 5 -91.3249
6 -93.1730 7 -91.1819 8 -92.7834 9 -91.1593 10 -91.0801
11 -91.4421 12 -92.6579 13 -91.1429 14 -93.0455 15 -90.9775
16 -91.0712 17 -91.4009 18 -92.2840 19 -91.1984 20 -92.8165
21 -91.0609 22 -90.9130 23 -91.0968 24 -91.1719 25 -91.1075
26 -91.5158 27 -90.9770 28 -92.8221 29 -91.1791 30 -92.9161
31 -91.0956 32 -91.1789 33 -91.7191 34 -90.9298 35 -91.3396
36 -92.6338 37 -91.1613 38 -92.8339 39 -91.2182 40 -91.0150
41 -91.3039 42 -90.9884 43 -91.2486 44 -92.7570 45 -91.2450
46 -92.6658 47 -91.1588 48 -91.0635 49 -91.2726 50 -91.0331
51 -91.3258 52 -93.1224 53 -91.1888 54 -92.7531 55 -91.1201
56 -91.3166 57 -91.2373 58 -91.2748 59 -91.2054 60 -91.3597
61 -91.2109 62 -91.2986 63 -91.1660 64 -91.2654 65 -79.3598
66 -77.9542 67 -79.3391 68 -78.9020 69 -79.6090 70 -77.5192
71 -79.4572 72 -79.2604 73 -79.4776 74 -79.2149 75 -78.0509
76 -78.8652 77 -79.5729 78 -79.2864 79 -77.7525 80 -79.0025
81 -77.4978 82 -78.3138 83 -78.5597 84 -78.6768 85 -78.9929
86 -78.8134 87 -78.6086 88 -78.5509 89 -77.6685 90 -79.8528
91 -78.7436 92 -78.8563 93 -78.3373 94 -80.3937 95 -78.2682
96 -78.5171 97 -79.4335 98 -79.2143 99 -79.3159 100 -78.3658
101 -78.2553 102 -83.4259 103 -82.7544 104 -83.5643 105 -82.9347
106 -83.4732 107 -82.9544 108 -82.5804 109 -82.6508 110 -82.7095
111 -82.6564 112 -82.7814 113 -82.3901 114 -83.0786 115 -83.3666
116 -82.7690 117 -83.3695 118 -83.5824 119 -82.7468 120 -83.0502
121 -82.9949 122 -83.1094 123 -82.9608 124 -82.7263 125 -83.1346
126 -55.5082 127 -56.3512 128 -57.8292 129 -56.1609 130 -39.0410
131 -39.0247 132 -39.0591 133 -39.7937 134 -40.0891 135 -39.5709
136 -39.8776 137 -39.2491 138 -39.0196 139 -39.3990 140 -39.8303
141 -39.4688
E-fermi : -2.0427 XC(G=0): -3.2195 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3257 2.00000
2 -23.8635 2.00000
3 -23.6646 2.00000
4 -23.6253 2.00000
5 -23.5465 2.00000
6 -23.5140 2.00000
7 -23.3927 2.00000
8 -23.2830 2.00000
9 -23.2443 2.00000
10 -23.1790 2.00000
11 -23.1480 2.00000
12 -23.0434 2.00000
13 -22.9627 2.00000
14 -22.8737 2.00000
15 -22.8272 2.00000
16 -22.6650 2.00000
17 -22.4756 2.00000
18 -22.3816 2.00000
19 -22.2614 2.00000
20 -22.2262 2.00000
21 -22.1902 2.00000
22 -22.0464 2.00000
23 -21.9912 2.00000
24 -21.9551 2.00000
25 -21.8744 2.00000
26 -21.8342 2.00000
27 -21.7100 2.00000
28 -21.5942 2.00000
29 -21.5615 2.00000
30 -21.4326 2.00000
31 -21.4150 2.00000
32 -21.3868 2.00000
33 -21.3805 2.00000
34 -21.0888 2.00000
35 -20.9824 2.00000
36 -20.8464 2.00000
37 -20.8392 2.00000
38 -17.0034 2.00000
39 -14.9535 2.00000
40 -14.4257 2.00000
41 -13.2703 2.00000
42 -13.0777 2.00000
43 -13.0229 2.00000
44 -12.7079 2.00000
45 -12.6403 2.00000
46 -12.5655 2.00000
47 -12.5412 2.00000
48 -12.4759 2.00000
49 -12.4583 2.00000
50 -12.3696 2.00000
51 -12.3099 2.00000
52 -12.2552 2.00000
53 -12.1947 2.00000
54 -12.1453 2.00000
55 -11.9731 2.00000
56 -11.8598 2.00000
57 -11.7858 2.00000
58 -11.7358 2.00000
59 -11.6456 2.00000
60 -11.6185 2.00000
61 -11.5197 2.00000
62 -11.4707 2.00000
63 -11.4452 2.00000
64 -11.3963 2.00000
65 -11.3116 2.00000
66 -11.2566 2.00000
67 -11.1940 2.00000
68 -11.1710 2.00000
69 -11.1336 2.00000
70 -11.0518 2.00000
71 -11.0207 2.00000
72 -10.9983 2.00000
73 -10.9698 2.00000
74 -10.8697 2.00000
75 -10.6460 2.00000
76 -10.5646 2.00000
77 -10.4942 2.00000
78 -10.4626 2.00000
79 -10.4576 2.00000
80 -10.3746 2.00000
81 -10.2819 2.00000
82 -10.2537 2.00000
83 -10.1755 2.00000
84 -10.1336 2.00000
85 -10.0722 2.00000
86 -10.0606 2.00000
87 -9.9937 2.00000
88 -9.9249 2.00000
89 -9.8929 2.00000
90 -9.8526 2.00000
91 -9.8192 2.00000
92 -9.7674 2.00000
93 -9.7258 2.00000
94 -9.6923 2.00000
95 -9.6637 2.00000
96 -9.6527 2.00000
97 -9.5965 2.00000
98 -9.5806 2.00000
99 -9.5704 2.00000
100 -9.5127 2.00000
101 -9.4556 2.00000
102 -9.4381 2.00000
103 -9.3997 2.00000
104 -9.3586 2.00000
105 -9.2694 2.00000
106 -9.2197 2.00000
107 -9.1730 2.00000
108 -9.1617 2.00000
109 -9.1523 2.00000
110 -9.0813 2.00000
111 -9.0236 2.00000
112 -8.9840 2.00000
113 -8.9359 2.00000
114 -8.9219 2.00000
115 -8.8668 2.00000
116 -8.8469 2.00000
117 -8.8053 2.00000
118 -8.7474 2.00000
119 -8.7197 2.00000
120 -8.6899 2.00000
121 -8.6182 2.00000
122 -8.5830 2.00000
123 -8.5444 2.00000
124 -8.5389 2.00000
125 -8.4962 2.00000
126 -8.4927 2.00000
127 -8.4141 2.00000
128 -8.3979 2.00000
129 -8.3911 2.00000
130 -8.3447 2.00000
131 -8.2933 2.00000
132 -8.2671 2.00000
133 -8.2223 2.00000
134 -8.1803 2.00000
135 -8.1615 2.00000
136 -8.1071 2.00000
137 -8.0921 2.00000
138 -8.0432 2.00000
139 -8.0032 2.00000
140 -7.9686 2.00000
141 -7.9579 2.00000
142 -7.9146 2.00000
143 -7.9064 2.00000
144 -7.8812 2.00000
145 -7.8212 2.00000
146 -7.7834 2.00000
147 -7.7527 2.00000
148 -7.7165 2.00000
149 -7.6599 2.00000
150 -7.6310 2.00000
151 -7.5433 2.00000
152 -7.5059 2.00000
153 -7.4765 2.00000
154 -7.4424 2.00000
155 -7.4178 2.00000
156 -7.3845 2.00000
157 -7.3190 2.00000
158 -7.3040 2.00000
159 -7.2896 2.00000
160 -7.2092 2.00000
161 -7.1891 2.00000
162 -7.1543 2.00000
163 -7.1476 2.00000
164 -7.1370 2.00000
165 -7.1101 2.00000
166 -7.0699 2.00000
167 -7.0563 2.00000
168 -7.0478 2.00000
169 -7.0258 2.00000
170 -6.9803 2.00000
171 -6.9506 2.00000
172 -6.9345 2.00000
173 -6.8895 2.00000
174 -6.8796 2.00000
175 -6.8451 2.00000
176 -6.8286 2.00000
177 -6.8202 2.00000
178 -6.8096 2.00000
179 -6.7168 2.00000
180 -6.7098 2.00000
181 -6.6577 2.00000
182 -6.6002 2.00000
183 -6.5832 2.00000
184 -6.5444 2.00000
185 -6.5390 2.00000
186 -6.5053 2.00000
187 -6.4609 2.00000
188 -6.4210 2.00000
189 -6.4061 2.00000
190 -6.3754 2.00000
191 -6.3574 2.00000
192 -6.3142 2.00000
193 -6.2601 2.00000
194 -6.2397 2.00000
195 -6.2232 2.00000
196 -6.1822 2.00000
197 -6.1284 2.00000
198 -6.1116 2.00000
199 -6.0794 2.00000
200 -6.0567 2.00000
201 -6.0477 2.00000
202 -6.0128 2.00000
203 -5.9904 2.00000
204 -5.9462 2.00000
205 -5.9403 2.00000
206 -5.9101 2.00000
207 -5.8619 2.00000
208 -5.8496 2.00000
209 -5.8133 2.00000
210 -5.7864 2.00000
211 -5.7127 2.00000
212 -5.6875 2.00000
213 -5.6708 2.00000
214 -5.6356 2.00000
215 -5.6028 2.00000
216 -5.5658 2.00000
217 -5.5470 2.00000
218 -5.5340 2.00000
219 -5.4606 2.00000
220 -5.4460 2.00000
221 -5.3911 2.00000
222 -5.3425 2.00000
223 -5.2977 2.00000
224 -5.2375 2.00000
225 -5.1340 2.00000
226 -5.0712 2.00000
227 -5.0024 2.00000
228 -4.9091 2.00000
229 -4.8809 2.00000
230 -4.7710 2.00000
231 -4.7614 2.00000
232 -4.7425 2.00000
233 -4.7172 2.00000
234 -4.5911 2.00000
235 -4.5450 2.00000
236 -4.5281 2.00000
237 -4.4819 2.00000
238 -4.4732 2.00000
239 -4.4616 2.00000
240 -4.4109 2.00000
241 -4.3801 2.00000
242 -4.3781 2.00000
243 -4.3378 2.00000
244 -4.2794 2.00000
245 -4.2073 2.00000
246 -4.1994 2.00000
247 -4.1793 2.00000
248 -4.1517 2.00000
249 -4.1149 2.00000
250 -4.0474 2.00000
251 -4.0150 2.00000
252 -3.9324 2.00000
253 -3.8651 2.00000
254 -3.7913 2.00000
255 -3.7310 2.00000
256 -3.7070 2.00000
257 -3.6975 2.00000
258 -3.6598 2.00000
259 -3.5434 2.00000
260 -3.4759 2.00000
261 -3.3021 2.00000
262 -3.2966 2.00000
263 -3.2392 2.00000
264 -3.1624 2.00000
265 -3.0889 2.00000
266 -3.0320 2.00000
267 -3.0065 2.00000
268 -2.8777 2.00000
269 -2.8586 2.00000
270 -2.7899 2.00000
271 -2.7661 2.00000
272 -2.7143 2.00002
273 -2.6904 2.00005
274 -2.6652 2.00010
275 -2.6529 2.00014
276 -2.6120 2.00043
277 -2.5731 2.00114
278 -2.5259 2.00335
279 -2.4512 2.01390
280 -2.4436 2.01576
281 -2.4217 2.02212
282 -2.4109 2.02582
283 -2.3652 2.04497
284 -2.3440 2.05471
285 -2.3166 2.06565
286 -2.2054 1.98673
287 -2.1319 1.67818
288 -2.0961 1.43421
289 -2.0444 1.01417
290 -2.0205 0.81336
291 -1.9769 0.47484
292 -1.9208 0.15146
293 -1.7669 -0.06503
294 -1.6780 -0.02710
295 -1.6444 -0.01644
296 -1.5686 -0.00405
297 -1.5025 -0.00090
298 -1.4349 -0.00015
299 -1.3665 -0.00002
300 -1.3134 -0.00000
301 -1.2994 -0.00000
302 -1.2056 -0.00000
303 -1.1578 -0.00000
304 -1.0712 -0.00000
305 -1.0450 -0.00000
306 -0.9952 -0.00000
307 -0.9447 -0.00000
308 -0.8382 -0.00000
309 -0.8151 -0.00000
310 -0.7759 -0.00000
311 -0.7174 -0.00000
312 -0.6722 -0.00000
313 -0.6367 -0.00000
314 -0.6171 -0.00000
315 -0.5310 -0.00000
316 -0.4372 -0.00000
317 -0.4173 -0.00000
318 -0.3771 -0.00000
319 -0.3098 -0.00000
320 -0.2840 -0.00000
321 -0.2323 -0.00000
322 -0.1836 -0.00000
323 -0.1447 -0.00000
324 -0.0937 -0.00000
325 -0.0467 -0.00000
326 0.0102 -0.00000
327 0.0671 -0.00000
328 0.1031 -0.00000
329 0.1198 -0.00000
330 0.1637 -0.00000
331 0.2582 -0.00000
332 0.2946 -0.00000
333 0.3072 -0.00000
334 0.3500 -0.00000
335 0.3853 -0.00000
336 0.3999 -0.00000
337 0.4766 -0.00000
338 0.4944 -0.00000
339 0.5444 -0.00000
340 0.5737 -0.00000
341 0.6191 -0.00000
342 0.6592 -0.00000
343 0.6705 -0.00000
344 0.7248 -0.00000
345 0.7490 -0.00000
346 0.7801 -0.00000
347 0.7888 -0.00000
348 0.8590 -0.00000
349 0.8696 -0.00000
350 0.9579 -0.00000
351 0.9614 -0.00000
352 0.9751 -0.00000
353 1.0043 -0.00000
354 1.0700 -0.00000
355 1.1317 -0.00000
356 1.1441 -0.00000
357 1.1565 -0.00000
358 1.2088 -0.00000
359 1.2765 -0.00000
360 1.3177 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.8633 2.00000
3 -23.6565 2.00000
4 -23.6294 2.00000
5 -23.5458 2.00000
6 -23.5323 2.00000
7 -23.3823 2.00000
8 -23.2736 2.00000
9 -23.2453 2.00000
10 -23.1847 2.00000
11 -23.1401 2.00000
12 -23.0500 2.00000
13 -22.9640 2.00000
14 -22.8726 2.00000
15 -22.8281 2.00000
16 -22.6633 2.00000
17 -22.4756 2.00000
18 -22.3869 2.00000
19 -22.2649 2.00000
20 -22.2201 2.00000
21 -22.1872 2.00000
22 -22.0430 2.00000
23 -21.9950 2.00000
24 -21.9552 2.00000
25 -21.8742 2.00000
26 -21.8348 2.00000
27 -21.7152 2.00000
28 -21.5941 2.00000
29 -21.5563 2.00000
30 -21.4325 2.00000
31 -21.4151 2.00000
32 -21.3873 2.00000
33 -21.3805 2.00000
34 -21.0888 2.00000
35 -20.9823 2.00000
36 -20.8464 2.00000
37 -20.8391 2.00000
38 -17.0034 2.00000
39 -14.9535 2.00000
40 -14.4257 2.00000
41 -13.1978 2.00000
42 -13.0576 2.00000
43 -12.9569 2.00000
44 -12.8895 2.00000
45 -12.8318 2.00000
46 -12.6666 2.00000
47 -12.5870 2.00000
48 -12.4872 2.00000
49 -12.3903 2.00000
50 -12.3117 2.00000
51 -12.2062 2.00000
52 -12.1666 2.00000
53 -12.0541 2.00000
54 -12.0327 2.00000
55 -11.9571 2.00000
56 -11.8059 2.00000
57 -11.7638 2.00000
58 -11.7462 2.00000
59 -11.6684 2.00000
60 -11.6298 2.00000
61 -11.5580 2.00000
62 -11.5103 2.00000
63 -11.4586 2.00000
64 -11.4167 2.00000
65 -11.3523 2.00000
66 -11.2951 2.00000
67 -11.2580 2.00000
68 -11.2202 2.00000
69 -11.1578 2.00000
70 -11.1475 2.00000
71 -11.0856 2.00000
72 -10.9841 2.00000
73 -10.8476 2.00000
74 -10.6764 2.00000
75 -10.6159 2.00000
76 -10.5830 2.00000
77 -10.4936 2.00000
78 -10.4527 2.00000
79 -10.4378 2.00000
80 -10.3927 2.00000
81 -10.2463 2.00000
82 -10.2104 2.00000
83 -10.1856 2.00000
84 -10.1422 2.00000
85 -10.1151 2.00000
86 -10.0592 2.00000
87 -10.0232 2.00000
88 -9.9535 2.00000
89 -9.9141 2.00000
90 -9.8993 2.00000
91 -9.8623 2.00000
92 -9.8239 2.00000
93 -9.7849 2.00000
94 -9.7251 2.00000
95 -9.6982 2.00000
96 -9.6625 2.00000
97 -9.6234 2.00000
98 -9.5826 2.00000
99 -9.5459 2.00000
100 -9.5233 2.00000
101 -9.4909 2.00000
102 -9.4728 2.00000
103 -9.4052 2.00000
104 -9.3347 2.00000
105 -9.2748 2.00000
106 -9.2447 2.00000
107 -9.1755 2.00000
108 -9.1617 2.00000
109 -9.1037 2.00000
110 -9.0712 2.00000
111 -9.0359 2.00000
112 -9.0286 2.00000
113 -8.9714 2.00000
114 -8.9127 2.00000
115 -8.8930 2.00000
116 -8.8497 2.00000
117 -8.7789 2.00000
118 -8.7160 2.00000
119 -8.6867 2.00000
120 -8.6654 2.00000
121 -8.6176 2.00000
122 -8.5907 2.00000
123 -8.5538 2.00000
124 -8.5314 2.00000
125 -8.4822 2.00000
126 -8.4237 2.00000
127 -8.3951 2.00000
128 -8.3596 2.00000
129 -8.3436 2.00000
130 -8.2863 2.00000
131 -8.2627 2.00000
132 -8.2218 2.00000
133 -8.1577 2.00000
134 -8.1279 2.00000
135 -8.1077 2.00000
136 -8.0961 2.00000
137 -8.0494 2.00000
138 -8.0215 2.00000
139 -7.9829 2.00000
140 -7.9682 2.00000
141 -7.9422 2.00000
142 -7.8952 2.00000
143 -7.8548 2.00000
144 -7.8166 2.00000
145 -7.7964 2.00000
146 -7.7423 2.00000
147 -7.7195 2.00000
148 -7.6870 2.00000
149 -7.6402 2.00000
150 -7.5729 2.00000
151 -7.5434 2.00000
152 -7.5294 2.00000
153 -7.4669 2.00000
154 -7.4556 2.00000
155 -7.4090 2.00000
156 -7.3827 2.00000
157 -7.3508 2.00000
158 -7.3255 2.00000
159 -7.2980 2.00000
160 -7.2645 2.00000
161 -7.2389 2.00000
162 -7.2080 2.00000
163 -7.1837 2.00000
164 -7.1656 2.00000
165 -7.1362 2.00000
166 -7.1083 2.00000
167 -7.0882 2.00000
168 -7.0537 2.00000
169 -7.0370 2.00000
170 -6.9827 2.00000
171 -6.9657 2.00000
172 -6.9130 2.00000
173 -6.8804 2.00000
174 -6.8496 2.00000
175 -6.8445 2.00000
176 -6.8285 2.00000
177 -6.8201 2.00000
178 -6.8116 2.00000
179 -6.7692 2.00000
180 -6.7405 2.00000
181 -6.7055 2.00000
182 -6.6780 2.00000
183 -6.6281 2.00000
184 -6.5802 2.00000
185 -6.5548 2.00000
186 -6.5365 2.00000
187 -6.5016 2.00000
188 -6.4893 2.00000
189 -6.4486 2.00000
190 -6.4157 2.00000
191 -6.3741 2.00000
192 -6.3642 2.00000
193 -6.3124 2.00000
194 -6.2577 2.00000
195 -6.2331 2.00000
196 -6.2003 2.00000
197 -6.1544 2.00000
198 -6.1390 2.00000
199 -6.1144 2.00000
200 -6.0796 2.00000
201 -6.0437 2.00000
202 -6.0103 2.00000
203 -5.9679 2.00000
204 -5.9365 2.00000
205 -5.9044 2.00000
206 -5.8724 2.00000
207 -5.8238 2.00000
208 -5.8030 2.00000
209 -5.7662 2.00000
210 -5.7532 2.00000
211 -5.7044 2.00000
212 -5.6415 2.00000
213 -5.6185 2.00000
214 -5.5968 2.00000
215 -5.5776 2.00000
216 -5.5522 2.00000
217 -5.5203 2.00000
218 -5.4909 2.00000
219 -5.4495 2.00000
220 -5.4028 2.00000
221 -5.3469 2.00000
222 -5.2849 2.00000
223 -5.2004 2.00000
224 -5.1560 2.00000
225 -5.0939 2.00000
226 -5.0699 2.00000
227 -5.0474 2.00000
228 -5.0088 2.00000
229 -4.9811 2.00000
230 -4.9048 2.00000
231 -4.8758 2.00000
232 -4.8295 2.00000
233 -4.7817 2.00000
234 -4.7138 2.00000
235 -4.6788 2.00000
236 -4.6670 2.00000
237 -4.6280 2.00000
238 -4.5845 2.00000
239 -4.5216 2.00000
240 -4.4997 2.00000
241 -4.4455 2.00000
242 -4.3619 2.00000
243 -4.2826 2.00000
244 -4.2308 2.00000
245 -4.1565 2.00000
246 -4.1322 2.00000
247 -4.0164 2.00000
248 -4.0039 2.00000
249 -3.9643 2.00000
250 -3.9173 2.00000
251 -3.8740 2.00000
252 -3.8387 2.00000
253 -3.7913 2.00000
254 -3.7765 2.00000
255 -3.7022 2.00000
256 -3.6554 2.00000
257 -3.5916 2.00000
258 -3.5161 2.00000
259 -3.4809 2.00000
260 -3.4262 2.00000
261 -3.3625 2.00000
262 -3.2971 2.00000
263 -3.2493 2.00000
264 -3.2093 2.00000
265 -3.1842 2.00000
266 -3.0735 2.00000
267 -2.9544 2.00000
268 -2.9262 2.00000
269 -2.9016 2.00000
270 -2.8626 2.00000
271 -2.8266 2.00000
272 -2.7641 2.00000
273 -2.7199 2.00002
274 -2.6409 2.00020
275 -2.6173 2.00037
276 -2.5733 2.00114
277 -2.5170 2.00403
278 -2.5058 2.00508
279 -2.4834 2.00785
280 -2.4396 2.01680
281 -2.4049 2.02802
282 -2.3498 2.05210
283 -2.3265 2.06213
284 -2.2656 2.06657
285 -2.2387 2.04581
286 -2.2153 2.00889
287 -2.1906 1.94570
288 -2.1379 1.71322
289 -2.1021 1.47927
290 -2.0092 0.72096
291 -1.9175 0.13712
292 -1.8396 -0.05335
293 -1.8082 -0.07001
294 -1.7622 -0.06335
295 -1.6795 -0.02765
296 -1.6320 -0.01340
297 -1.5769 -0.00481
298 -1.4896 -0.00065
299 -1.4399 -0.00017
300 -1.4085 -0.00007
301 -1.3292 -0.00001
302 -1.2391 -0.00000
303 -1.1875 -0.00000
304 -1.0722 -0.00000
305 -1.0338 -0.00000
306 -0.9678 -0.00000
307 -0.9270 -0.00000
308 -0.8409 -0.00000
309 -0.8183 -0.00000
310 -0.7957 -0.00000
311 -0.7052 -0.00000
312 -0.6704 -0.00000
313 -0.5499 -0.00000
314 -0.5337 -0.00000
315 -0.4952 -0.00000
316 -0.4466 -0.00000
317 -0.3691 -0.00000
318 -0.3250 -0.00000
319 -0.2640 -0.00000
320 -0.2372 -0.00000
321 -0.1723 -0.00000
322 -0.1243 -0.00000
323 -0.1017 -0.00000
324 -0.0529 -0.00000
325 -0.0126 -0.00000
326 0.0354 -0.00000
327 0.0717 -0.00000
328 0.0854 -0.00000
329 0.1405 -0.00000
330 0.1736 -0.00000
331 0.2021 -0.00000
332 0.2662 -0.00000
333 0.2989 -0.00000
334 0.3514 -0.00000
335 0.3789 -0.00000
336 0.4335 -0.00000
337 0.4650 -0.00000
338 0.4903 -0.00000
339 0.5196 -0.00000
340 0.5662 -0.00000
341 0.6153 -0.00000
342 0.6506 -0.00000
343 0.6931 -0.00000
344 0.7229 -0.00000
345 0.7535 -0.00000
346 0.7896 -0.00000
347 0.8146 -0.00000
348 0.9259 -0.00000
349 0.9586 -0.00000
350 0.9812 -0.00000
351 1.0000 -0.00000
352 1.0404 -0.00000
353 1.0606 -0.00000
354 1.0699 -0.00000
355 1.1167 -0.00000
356 1.1390 -0.00000
357 1.1888 -0.00000
358 1.1984 -0.00000
359 1.2451 -0.00000
360 1.2744 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.3257 2.00000
2 -23.8635 2.00000
3 -23.6648 2.00000
4 -23.6255 2.00000
5 -23.5466 2.00000
6 -23.5133 2.00000
7 -23.3906 2.00000
8 -23.2886 2.00000
9 -23.2400 2.00000
10 -23.1885 2.00000
11 -23.1335 2.00000
12 -23.0509 2.00000
13 -22.9654 2.00000
14 -22.8598 2.00000
15 -22.8364 2.00000
16 -22.6652 2.00000
17 -22.4756 2.00000
18 -22.3822 2.00000
19 -22.2597 2.00000
20 -22.2266 2.00000
21 -22.1914 2.00000
22 -22.0455 2.00000
23 -21.9913 2.00000
24 -21.9555 2.00000
25 -21.8744 2.00000
26 -21.8341 2.00000
27 -21.7100 2.00000
28 -21.5942 2.00000
29 -21.5615 2.00000
30 -21.4326 2.00000
31 -21.4150 2.00000
32 -21.3867 2.00000
33 -21.3805 2.00000
34 -21.0888 2.00000
35 -20.9824 2.00000
36 -20.8464 2.00000
37 -20.8392 2.00000
38 -17.0034 2.00000
39 -14.9535 2.00000
40 -14.4257 2.00000
41 -13.2581 2.00000
42 -13.1345 2.00000
43 -12.9612 2.00000
44 -12.7426 2.00000
45 -12.6231 2.00000
46 -12.5577 2.00000
47 -12.5439 2.00000
48 -12.4799 2.00000
49 -12.4252 2.00000
50 -12.3753 2.00000
51 -12.3237 2.00000
52 -12.2888 2.00000
53 -12.2453 2.00000
54 -12.1035 2.00000
55 -11.9225 2.00000
56 -11.8063 2.00000
57 -11.7842 2.00000
58 -11.7299 2.00000
59 -11.6824 2.00000
60 -11.6193 2.00000
61 -11.6002 2.00000
62 -11.4607 2.00000
63 -11.4411 2.00000
64 -11.3921 2.00000
65 -11.3149 2.00000
66 -11.2922 2.00000
67 -11.2121 2.00000
68 -11.1639 2.00000
69 -11.1256 2.00000
70 -11.0930 2.00000
71 -11.0369 2.00000
72 -10.9595 2.00000
73 -10.9399 2.00000
74 -10.7199 2.00000
75 -10.6518 2.00000
76 -10.5638 2.00000
77 -10.5006 2.00000
78 -10.4620 2.00000
79 -10.4576 2.00000
80 -10.3787 2.00000
81 -10.3192 2.00000
82 -10.2648 2.00000
83 -10.2094 2.00000
84 -10.1636 2.00000
85 -10.0719 2.00000
86 -10.0552 2.00000
87 -10.0205 2.00000
88 -9.9352 2.00000
89 -9.9133 2.00000
90 -9.8509 2.00000
91 -9.8366 2.00000
92 -9.7529 2.00000
93 -9.7308 2.00000
94 -9.6971 2.00000
95 -9.6739 2.00000
96 -9.6507 2.00000
97 -9.6027 2.00000
98 -9.5675 2.00000
99 -9.5245 2.00000
100 -9.5004 2.00000
101 -9.4676 2.00000
102 -9.4087 2.00000
103 -9.3892 2.00000
104 -9.3474 2.00000
105 -9.3010 2.00000
106 -9.1961 2.00000
107 -9.1652 2.00000
108 -9.1501 2.00000
109 -9.1038 2.00000
110 -9.0883 2.00000
111 -9.0313 2.00000
112 -8.9928 2.00000
113 -8.9621 2.00000
114 -8.9159 2.00000
115 -8.8686 2.00000
116 -8.8452 2.00000
117 -8.8042 2.00000
118 -8.7444 2.00000
119 -8.7125 2.00000
120 -8.6774 2.00000
121 -8.6128 2.00000
122 -8.5826 2.00000
123 -8.5621 2.00000
124 -8.5364 2.00000
125 -8.5168 2.00000
126 -8.4678 2.00000
127 -8.4460 2.00000
128 -8.4066 2.00000
129 -8.3800 2.00000
130 -8.3592 2.00000
131 -8.3125 2.00000
132 -8.2599 2.00000
133 -8.2156 2.00000
134 -8.1945 2.00000
135 -8.1484 2.00000
136 -8.1307 2.00000
137 -8.0800 2.00000
138 -8.0459 2.00000
139 -8.0018 2.00000
140 -7.9910 2.00000
141 -7.9509 2.00000
142 -7.9471 2.00000
143 -7.8814 2.00000
144 -7.8335 2.00000
145 -7.8237 2.00000
146 -7.7813 2.00000
147 -7.7612 2.00000
148 -7.7046 2.00000
149 -7.6478 2.00000
150 -7.6299 2.00000
151 -7.5677 2.00000
152 -7.5054 2.00000
153 -7.4666 2.00000
154 -7.4392 2.00000
155 -7.4044 2.00000
156 -7.3882 2.00000
157 -7.3228 2.00000
158 -7.3007 2.00000
159 -7.2685 2.00000
160 -7.2336 2.00000
161 -7.1942 2.00000
162 -7.1630 2.00000
163 -7.1395 2.00000
164 -7.1260 2.00000
165 -7.1000 2.00000
166 -7.0927 2.00000
167 -7.0681 2.00000
168 -7.0344 2.00000
169 -7.0254 2.00000
170 -6.9679 2.00000
171 -6.9433 2.00000
172 -6.9204 2.00000
173 -6.8775 2.00000
174 -6.8567 2.00000
175 -6.8450 2.00000
176 -6.8286 2.00000
177 -6.8202 2.00000
178 -6.8064 2.00000
179 -6.7394 2.00000
180 -6.7122 2.00000
181 -6.6794 2.00000
182 -6.6246 2.00000
183 -6.6006 2.00000
184 -6.5615 2.00000
185 -6.5356 2.00000
186 -6.4996 2.00000
187 -6.4797 2.00000
188 -6.4518 2.00000
189 -6.4004 2.00000
190 -6.3736 2.00000
191 -6.3485 2.00000
192 -6.2980 2.00000
193 -6.2671 2.00000
194 -6.2549 2.00000
195 -6.2019 2.00000
196 -6.1826 2.00000
197 -6.1548 2.00000
198 -6.1219 2.00000
199 -6.0930 2.00000
200 -6.0701 2.00000
201 -6.0527 2.00000
202 -6.0043 2.00000
203 -5.9940 2.00000
204 -5.9659 2.00000
205 -5.9441 2.00000
206 -5.8939 2.00000
207 -5.8866 2.00000
208 -5.8321 2.00000
209 -5.8087 2.00000
210 -5.7733 2.00000
211 -5.7137 2.00000
212 -5.7001 2.00000
213 -5.6455 2.00000
214 -5.6311 2.00000
215 -5.6070 2.00000
216 -5.5691 2.00000
217 -5.5506 2.00000
218 -5.5329 2.00000
219 -5.4983 2.00000
220 -5.4510 2.00000
221 -5.4361 2.00000
222 -5.3592 2.00000
223 -5.2043 2.00000
224 -5.1010 2.00000
225 -5.0682 2.00000
226 -5.0212 2.00000
227 -4.9036 2.00000
228 -4.8735 2.00000
229 -4.8190 2.00000
230 -4.7752 2.00000
231 -4.7381 2.00000
232 -4.7049 2.00000
233 -4.6915 2.00000
234 -4.6561 2.00000
235 -4.5849 2.00000
236 -4.5546 2.00000
237 -4.5219 2.00000
238 -4.5139 2.00000
239 -4.4755 2.00000
240 -4.4535 2.00000
241 -4.4214 2.00000
242 -4.3742 2.00000
243 -4.3485 2.00000
244 -4.2870 2.00000
245 -4.2695 2.00000
246 -4.2433 2.00000
247 -4.1882 2.00000
248 -4.1732 2.00000
249 -4.1427 2.00000
250 -4.0930 2.00000
251 -4.0522 2.00000
252 -4.0097 2.00000
253 -3.9419 2.00000
254 -3.8483 2.00000
255 -3.7226 2.00000
256 -3.6773 2.00000
257 -3.5697 2.00000
258 -3.5118 2.00000
259 -3.4835 2.00000
260 -3.4610 2.00000
261 -3.3323 2.00000
262 -3.3012 2.00000
263 -3.2543 2.00000
264 -3.1952 2.00000
265 -3.1550 2.00000
266 -3.0020 2.00000
267 -2.9339 2.00000
268 -2.8911 2.00000
269 -2.8365 2.00000
270 -2.7895 2.00000
271 -2.7620 2.00000
272 -2.7074 2.00003
273 -2.6848 2.00005
274 -2.6460 2.00017
275 -2.6094 2.00046
276 -2.5924 2.00071
277 -2.5365 2.00266
278 -2.5185 2.00391
279 -2.4917 2.00671
280 -2.4832 2.00788
281 -2.4413 2.01637
282 -2.4225 2.02186
283 -2.3827 2.03709
284 -2.3531 2.05060
285 -2.3318 2.06000
286 -2.3031 2.06927
287 -2.2794 2.07036
288 -2.1763 1.89643
289 -2.1441 1.74761
290 -1.8733 -0.00222
291 -1.8103 -0.06959
292 -1.7338 -0.05128
293 -1.7269 -0.04805
294 -1.6628 -0.02181
295 -1.6054 -0.00837
296 -1.5588 -0.00329
297 -1.5169 -0.00128
298 -1.4221 -0.00010
299 -1.3987 -0.00005
300 -1.3547 -0.00001
301 -1.2568 -0.00000
302 -1.2101 -0.00000
303 -1.1243 -0.00000
304 -1.0738 -0.00000
305 -1.0307 -0.00000
306 -0.9352 -0.00000
307 -0.9261 -0.00000
308 -0.8800 -0.00000
309 -0.8337 -0.00000
310 -0.7966 -0.00000
311 -0.7486 -0.00000
312 -0.7000 -0.00000
313 -0.6505 -0.00000
314 -0.6024 -0.00000
315 -0.5443 -0.00000
316 -0.4941 -0.00000
317 -0.4476 -0.00000
318 -0.4009 -0.00000
319 -0.3500 -0.00000
320 -0.2782 -0.00000
321 -0.2152 -0.00000
322 -0.1829 -0.00000
323 -0.1123 -0.00000
324 -0.0634 -0.00000
325 -0.0326 -0.00000
326 -0.0084 -0.00000
327 0.0582 -0.00000
328 0.1265 -0.00000
329 0.1756 -0.00000
330 0.1910 -0.00000
331 0.2394 -0.00000
332 0.2786 -0.00000
333 0.3064 -0.00000
334 0.3337 -0.00000
335 0.3523 -0.00000
336 0.3833 -0.00000
337 0.4200 -0.00000
338 0.4471 -0.00000
339 0.4799 -0.00000
340 0.5438 -0.00000
341 0.5810 -0.00000
342 0.6129 -0.00000
343 0.6669 -0.00000
344 0.7021 -0.00000
345 0.7488 -0.00000
346 0.8061 -0.00000
347 0.8580 -0.00000
348 0.8668 -0.00000
349 0.9461 -0.00000
350 0.9720 -0.00000
351 0.9918 -0.00000
352 1.0137 -0.00000
353 1.0551 -0.00000
354 1.0978 -0.00000
355 1.1356 -0.00000
356 1.1771 -0.00000
357 1.2006 -0.00000
358 1.2108 -0.00000
359 1.2633 -0.00000
360 1.2864 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.8633 2.00000
3 -23.6570 2.00000
4 -23.6288 2.00000
5 -23.5476 2.00000
6 -23.5311 2.00000
7 -23.3786 2.00000
8 -23.2800 2.00000
9 -23.2417 2.00000
10 -23.1920 2.00000
11 -23.1280 2.00000
12 -23.0570 2.00000
13 -22.9649 2.00000
14 -22.8628 2.00000
15 -22.8348 2.00000
16 -22.6635 2.00000
17 -22.4756 2.00000
18 -22.3869 2.00000
19 -22.2644 2.00000
20 -22.2202 2.00000
21 -22.1879 2.00000
22 -22.0422 2.00000
23 -21.9950 2.00000
24 -21.9556 2.00000
25 -21.8743 2.00000
26 -21.8347 2.00000
27 -21.7151 2.00000
28 -21.5940 2.00000
29 -21.5563 2.00000
30 -21.4325 2.00000
31 -21.4151 2.00000
32 -21.3872 2.00000
33 -21.3806 2.00000
34 -21.0888 2.00000
35 -20.9823 2.00000
36 -20.8464 2.00000
37 -20.8391 2.00000
38 -17.0034 2.00000
39 -14.9535 2.00000
40 -14.4257 2.00000
41 -13.1873 2.00000
42 -13.0769 2.00000
43 -12.9732 2.00000
44 -12.8917 2.00000
45 -12.7545 2.00000
46 -12.6987 2.00000
47 -12.6176 2.00000
48 -12.5099 2.00000
49 -12.3502 2.00000
50 -12.2917 2.00000
51 -12.2211 2.00000
52 -12.1677 2.00000
53 -12.0899 2.00000
54 -11.9903 2.00000
55 -11.9456 2.00000
56 -11.8306 2.00000
57 -11.7730 2.00000
58 -11.6974 2.00000
59 -11.6664 2.00000
60 -11.6400 2.00000
61 -11.5776 2.00000
62 -11.5335 2.00000
63 -11.4799 2.00000
64 -11.4370 2.00000
65 -11.3839 2.00000
66 -11.3531 2.00000
67 -11.2325 2.00000
68 -11.1825 2.00000
69 -11.1620 2.00000
70 -11.1101 2.00000
71 -10.9828 2.00000
72 -10.9099 2.00000
73 -10.8568 2.00000
74 -10.7951 2.00000
75 -10.6136 2.00000
76 -10.5824 2.00000
77 -10.4880 2.00000
78 -10.4670 2.00000
79 -10.4040 2.00000
80 -10.3761 2.00000
81 -10.2780 2.00000
82 -10.2464 2.00000
83 -10.1760 2.00000
84 -10.1554 2.00000
85 -10.1126 2.00000
86 -10.0695 2.00000
87 -10.0424 2.00000
88 -9.9500 2.00000
89 -9.9184 2.00000
90 -9.9054 2.00000
91 -9.8771 2.00000
92 -9.8035 2.00000
93 -9.7848 2.00000
94 -9.7207 2.00000
95 -9.6792 2.00000
96 -9.6592 2.00000
97 -9.6197 2.00000
98 -9.5810 2.00000
99 -9.5591 2.00000
100 -9.5190 2.00000
101 -9.4921 2.00000
102 -9.4335 2.00000
103 -9.3931 2.00000
104 -9.3738 2.00000
105 -9.2785 2.00000
106 -9.2140 2.00000
107 -9.1892 2.00000
108 -9.1593 2.00000
109 -9.0984 2.00000
110 -9.0719 2.00000
111 -9.0207 2.00000
112 -8.9990 2.00000
113 -8.9819 2.00000
114 -8.9458 2.00000
115 -8.8981 2.00000
116 -8.8519 2.00000
117 -8.7594 2.00000
118 -8.7322 2.00000
119 -8.7001 2.00000
120 -8.6348 2.00000
121 -8.6098 2.00000
122 -8.5776 2.00000
123 -8.5478 2.00000
124 -8.5140 2.00000
125 -8.4692 2.00000
126 -8.4471 2.00000
127 -8.3957 2.00000
128 -8.3890 2.00000
129 -8.3513 2.00000
130 -8.3112 2.00000
131 -8.2570 2.00000
132 -8.2253 2.00000
133 -8.1684 2.00000
134 -8.1427 2.00000
135 -8.1075 2.00000
136 -8.0914 2.00000
137 -8.0425 2.00000
138 -8.0295 2.00000
139 -7.9862 2.00000
140 -7.9678 2.00000
141 -7.9304 2.00000
142 -7.8949 2.00000
143 -7.8636 2.00000
144 -7.8070 2.00000
145 -7.7823 2.00000
146 -7.7503 2.00000
147 -7.7047 2.00000
148 -7.6524 2.00000
149 -7.6253 2.00000
150 -7.5769 2.00000
151 -7.5671 2.00000
152 -7.5234 2.00000
153 -7.4778 2.00000
154 -7.4489 2.00000
155 -7.3983 2.00000
156 -7.3937 2.00000
157 -7.3699 2.00000
158 -7.3342 2.00000
159 -7.2914 2.00000
160 -7.2715 2.00000
161 -7.2549 2.00000
162 -7.1997 2.00000
163 -7.1727 2.00000
164 -7.1630 2.00000
165 -7.1163 2.00000
166 -7.1065 2.00000
167 -7.0706 2.00000
168 -7.0408 2.00000
169 -7.0175 2.00000
170 -6.9916 2.00000
171 -6.9550 2.00000
172 -6.9309 2.00000
173 -6.9024 2.00000
174 -6.8523 2.00000
175 -6.8451 2.00000
176 -6.8286 2.00000
177 -6.8201 2.00000
178 -6.8147 2.00000
179 -6.7791 2.00000
180 -6.7448 2.00000
181 -6.7226 2.00000
182 -6.6725 2.00000
183 -6.6474 2.00000
184 -6.6228 2.00000
185 -6.5647 2.00000
186 -6.5371 2.00000
187 -6.5035 2.00000
188 -6.4695 2.00000
189 -6.4477 2.00000
190 -6.4063 2.00000
191 -6.3895 2.00000
192 -6.3504 2.00000
193 -6.2901 2.00000
194 -6.2745 2.00000
195 -6.2200 2.00000
196 -6.1876 2.00000
197 -6.1593 2.00000
198 -6.1411 2.00000
199 -6.1042 2.00000
200 -6.0827 2.00000
201 -6.0525 2.00000
202 -6.0276 2.00000
203 -5.9662 2.00000
204 -5.9570 2.00000
205 -5.8871 2.00000
206 -5.8781 2.00000
207 -5.8556 2.00000
208 -5.7902 2.00000
209 -5.7694 2.00000
210 -5.7480 2.00000
211 -5.7111 2.00000
212 -5.6882 2.00000
213 -5.6272 2.00000
214 -5.5913 2.00000
215 -5.5680 2.00000
216 -5.5509 2.00000
217 -5.5249 2.00000
218 -5.4928 2.00000
219 -5.4494 2.00000
220 -5.4222 2.00000
221 -5.3295 2.00000
222 -5.2319 2.00000
223 -5.1699 2.00000
224 -5.1267 2.00000
225 -5.1203 2.00000
226 -5.0613 2.00000
227 -5.0134 2.00000
228 -4.9698 2.00000
229 -4.9228 2.00000
230 -4.8779 2.00000
231 -4.8195 2.00000
232 -4.7921 2.00000
233 -4.7663 2.00000
234 -4.7333 2.00000
235 -4.6953 2.00000
236 -4.6446 2.00000
237 -4.6086 2.00000
238 -4.5545 2.00000
239 -4.5301 2.00000
240 -4.4336 2.00000
241 -4.3977 2.00000
242 -4.3781 2.00000
243 -4.3538 2.00000
244 -4.2536 2.00000
245 -4.2100 2.00000
246 -4.1829 2.00000
247 -4.1429 2.00000
248 -4.0989 2.00000
249 -4.0608 2.00000
250 -3.9907 2.00000
251 -3.9459 2.00000
252 -3.8830 2.00000
253 -3.8128 2.00000
254 -3.7282 2.00000
255 -3.6855 2.00000
256 -3.6230 2.00000
257 -3.5382 2.00000
258 -3.4871 2.00000
259 -3.4221 2.00000
260 -3.3572 2.00000
261 -3.3403 2.00000
262 -3.2735 2.00000
263 -3.2372 2.00000
264 -3.2115 2.00000
265 -3.1891 2.00000
266 -3.0840 2.00000
267 -2.9790 2.00000
268 -2.9569 2.00000
269 -2.9121 2.00000
270 -2.8644 2.00000
271 -2.7857 2.00000
272 -2.7032 2.00003
273 -2.6942 2.00004
274 -2.6618 2.00011
275 -2.6206 2.00034
276 -2.5497 2.00198
277 -2.5450 2.00220
278 -2.5186 2.00390
279 -2.4754 2.00911
280 -2.4655 2.01088
281 -2.4138 2.02479
282 -2.3639 2.04560
283 -2.3405 2.05627
284 -2.3219 2.06383
285 -2.2669 2.06710
286 -2.2079 1.99277
287 -2.1743 1.88850
288 -2.1193 1.59851
289 -2.0906 1.39272
290 -2.0434 1.00604
291 -1.9888 0.56144
292 -1.8293 -0.06154
293 -1.7850 -0.06977
294 -1.7074 -0.03916
295 -1.6529 -0.01878
296 -1.5722 -0.00437
297 -1.4913 -0.00068
298 -1.4218 -0.00010
299 -1.4024 -0.00006
300 -1.3691 -0.00002
301 -1.3180 -0.00000
302 -1.2611 -0.00000
303 -1.2027 -0.00000
304 -1.0780 -0.00000
305 -1.0561 -0.00000
306 -0.9830 -0.00000
307 -0.9269 -0.00000
308 -0.8743 -0.00000
309 -0.8076 -0.00000
310 -0.7688 -0.00000
311 -0.7313 -0.00000
312 -0.6680 -0.00000
313 -0.5715 -0.00000
314 -0.5581 -0.00000
315 -0.4784 -0.00000
316 -0.4595 -0.00000
317 -0.4093 -0.00000
318 -0.3366 -0.00000
319 -0.3040 -0.00000
320 -0.2521 -0.00000
321 -0.1960 -0.00000
322 -0.1433 -0.00000
323 -0.1052 -0.00000
324 -0.0532 -0.00000
325 0.0147 -0.00000
326 0.0419 -0.00000
327 0.0864 -0.00000
328 0.1099 -0.00000
329 0.1710 -0.00000
330 0.2006 -0.00000
331 0.2573 -0.00000
332 0.2977 -0.00000
333 0.3353 -0.00000
334 0.3726 -0.00000
335 0.4097 -0.00000
336 0.4465 -0.00000
337 0.4718 -0.00000
338 0.5101 -0.00000
339 0.5250 -0.00000
340 0.5706 -0.00000
341 0.5847 -0.00000
342 0.6102 -0.00000
343 0.6601 -0.00000
344 0.6866 -0.00000
345 0.7023 -0.00000
346 0.7415 -0.00000
347 0.7920 -0.00000
348 0.8250 -0.00000
349 0.8769 -0.00000
350 0.9270 -0.00000
351 0.9402 -0.00000
352 0.9816 -0.00000
353 0.9932 -0.00000
354 1.0516 -0.00000
355 1.0824 -0.00000
356 1.1512 -0.00000
357 1.1649 -0.00000
358 1.2065 -0.00000
359 1.2334 -0.00000
360 1.2687 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.8633 2.00000
3 -23.6565 2.00000
4 -23.6295 2.00000
5 -23.5473 2.00000
6 -23.5310 2.00000
7 -23.3796 2.00000
8 -23.2794 2.00000
9 -23.2419 2.00000
10 -23.1892 2.00000
11 -23.1307 2.00000
12 -23.0579 2.00000
13 -22.9645 2.00000
14 -22.8565 2.00000
15 -22.8406 2.00000
16 -22.6634 2.00000
17 -22.4757 2.00000
18 -22.3864 2.00000
19 -22.2655 2.00000
20 -22.2198 2.00000
21 -22.1875 2.00000
22 -22.0423 2.00000
23 -21.9951 2.00000
24 -21.9556 2.00000
25 -21.8743 2.00000
26 -21.8347 2.00000
27 -21.7151 2.00000
28 -21.5941 2.00000
29 -21.5563 2.00000
30 -21.4325 2.00000
31 -21.4152 2.00000
32 -21.3873 2.00000
33 -21.3806 2.00000
34 -21.0888 2.00000
35 -20.9823 2.00000
36 -20.8464 2.00000
37 -20.8391 2.00000
38 -17.0034 2.00000
39 -14.9535 2.00000
40 -14.4257 2.00000
41 -13.1977 2.00000
42 -13.0381 2.00000
43 -12.9773 2.00000
44 -12.9053 2.00000
45 -12.8304 2.00000
46 -12.6732 2.00000
47 -12.5366 2.00000
48 -12.4936 2.00000
49 -12.3929 2.00000
50 -12.3090 2.00000
51 -12.2314 2.00000
52 -12.1992 2.00000
53 -12.0591 2.00000
54 -11.9628 2.00000
55 -11.9128 2.00000
56 -11.8541 2.00000
57 -11.8089 2.00000
58 -11.7266 2.00000
59 -11.6682 2.00000
60 -11.6421 2.00000
61 -11.5527 2.00000
62 -11.5137 2.00000
63 -11.4525 2.00000
64 -11.4178 2.00000
65 -11.3794 2.00000
66 -11.3464 2.00000
67 -11.2628 2.00000
68 -11.2147 2.00000
69 -11.1776 2.00000
70 -11.1299 2.00000
71 -11.0296 2.00000
72 -10.9423 2.00000
73 -10.7092 2.00000
74 -10.6798 2.00000
75 -10.6226 2.00000
76 -10.5871 2.00000
77 -10.5414 2.00000
78 -10.4640 2.00000
79 -10.4476 2.00000
80 -10.3701 2.00000
81 -10.3454 2.00000
82 -10.2710 2.00000
83 -10.1885 2.00000
84 -10.1753 2.00000
85 -10.1099 2.00000
86 -10.0828 2.00000
87 -10.0218 2.00000
88 -9.9569 2.00000
89 -9.9161 2.00000
90 -9.8962 2.00000
91 -9.8442 2.00000
92 -9.8032 2.00000
93 -9.7323 2.00000
94 -9.7210 2.00000
95 -9.6783 2.00000
96 -9.6479 2.00000
97 -9.6236 2.00000
98 -9.5731 2.00000
99 -9.5627 2.00000
100 -9.5225 2.00000
101 -9.4792 2.00000
102 -9.4553 2.00000
103 -9.4084 2.00000
104 -9.3381 2.00000
105 -9.2505 2.00000
106 -9.2403 2.00000
107 -9.1951 2.00000
108 -9.1574 2.00000
109 -9.1116 2.00000
110 -9.0851 2.00000
111 -9.0570 2.00000
112 -9.0136 2.00000
113 -8.9724 2.00000
114 -8.9170 2.00000
115 -8.8756 2.00000
116 -8.8435 2.00000
117 -8.7627 2.00000
118 -8.7378 2.00000
119 -8.7044 2.00000
120 -8.6574 2.00000
121 -8.6431 2.00000
122 -8.5941 2.00000
123 -8.5335 2.00000
124 -8.5184 2.00000
125 -8.4712 2.00000
126 -8.4386 2.00000
127 -8.3941 2.00000
128 -8.3764 2.00000
129 -8.3129 2.00000
130 -8.2761 2.00000
131 -8.2526 2.00000
132 -8.2208 2.00000
133 -8.2140 2.00000
134 -8.1529 2.00000
135 -8.1275 2.00000
136 -8.0708 2.00000
137 -8.0393 2.00000
138 -8.0143 2.00000
139 -7.9936 2.00000
140 -7.9729 2.00000
141 -7.9210 2.00000
142 -7.8887 2.00000
143 -7.8696 2.00000
144 -7.8309 2.00000
145 -7.7893 2.00000
146 -7.7557 2.00000
147 -7.6974 2.00000
148 -7.6653 2.00000
149 -7.6359 2.00000
150 -7.5794 2.00000
151 -7.5447 2.00000
152 -7.5240 2.00000
153 -7.4632 2.00000
154 -7.4293 2.00000
155 -7.3967 2.00000
156 -7.3838 2.00000
157 -7.3526 2.00000
158 -7.3311 2.00000
159 -7.2985 2.00000
160 -7.2750 2.00000
161 -7.2659 2.00000
162 -7.2269 2.00000
163 -7.1842 2.00000
164 -7.1416 2.00000
165 -7.1309 2.00000
166 -7.0950 2.00000
167 -7.0794 2.00000
168 -7.0574 2.00000
169 -7.0288 2.00000
170 -6.9803 2.00000
171 -6.9685 2.00000
172 -6.9094 2.00000
173 -6.8689 2.00000
174 -6.8466 2.00000
175 -6.8441 2.00000
176 -6.8286 2.00000
177 -6.8201 2.00000
178 -6.8082 2.00000
179 -6.7916 2.00000
180 -6.7526 2.00000
181 -6.7252 2.00000
182 -6.6900 2.00000
183 -6.6441 2.00000
184 -6.6010 2.00000
185 -6.5759 2.00000
186 -6.5411 2.00000
187 -6.5179 2.00000
188 -6.4890 2.00000
189 -6.4423 2.00000
190 -6.4169 2.00000
191 -6.3818 2.00000
192 -6.3608 2.00000
193 -6.2914 2.00000
194 -6.2542 2.00000
195 -6.2078 2.00000
196 -6.1967 2.00000
197 -6.1516 2.00000
198 -6.1328 2.00000
199 -6.1141 2.00000
200 -6.0759 2.00000
201 -6.0369 2.00000
202 -6.0018 2.00000
203 -5.9609 2.00000
204 -5.9449 2.00000
205 -5.9209 2.00000
206 -5.8932 2.00000
207 -5.8625 2.00000
208 -5.7957 2.00000
209 -5.7869 2.00000
210 -5.7393 2.00000
211 -5.7228 2.00000
212 -5.6715 2.00000
213 -5.6273 2.00000
214 -5.5973 2.00000
215 -5.5858 2.00000
216 -5.5603 2.00000
217 -5.5410 2.00000
218 -5.4866 2.00000
219 -5.4430 2.00000
220 -5.4014 2.00000
221 -5.2954 2.00000
222 -5.2435 2.00000
223 -5.1809 2.00000
224 -5.1103 2.00000
225 -5.0877 2.00000
226 -5.0623 2.00000
227 -5.0015 2.00000
228 -4.9737 2.00000
229 -4.9077 2.00000
230 -4.8594 2.00000
231 -4.8411 2.00000
232 -4.7901 2.00000
233 -4.7471 2.00000
234 -4.7314 2.00000
235 -4.6881 2.00000
236 -4.6616 2.00000
237 -4.6064 2.00000
238 -4.5650 2.00000
239 -4.5181 2.00000
240 -4.5047 2.00000
241 -4.4626 2.00000
242 -4.4046 2.00000
243 -4.3637 2.00000
244 -4.3108 2.00000
245 -4.1972 2.00000
246 -4.1747 2.00000
247 -4.1325 2.00000
248 -4.0781 2.00000
249 -4.0161 2.00000
250 -3.9649 2.00000
251 -3.9148 2.00000
252 -3.8838 2.00000
253 -3.7883 2.00000
254 -3.7495 2.00000
255 -3.6507 2.00000
256 -3.5679 2.00000
257 -3.5437 2.00000
258 -3.5051 2.00000
259 -3.4465 2.00000
260 -3.4164 2.00000
261 -3.3391 2.00000
262 -3.2784 2.00000
263 -3.2543 2.00000
264 -3.1903 2.00000
265 -3.1081 2.00000
266 -3.0858 2.00000
267 -3.0291 2.00000
268 -2.9823 2.00000
269 -2.8907 2.00000
270 -2.8189 2.00000
271 -2.7867 2.00000
272 -2.7543 2.00001
273 -2.7240 2.00002
274 -2.6445 2.00018
275 -2.6008 2.00057
276 -2.5807 2.00095
277 -2.5653 2.00138
278 -2.5324 2.00290
279 -2.5114 2.00452
280 -2.4382 2.01718
281 -2.3935 2.03252
282 -2.3426 2.05534
283 -2.3207 2.06425
284 -2.2773 2.07003
285 -2.2655 2.06652
286 -2.2192 2.01654
287 -2.1971 1.96507
288 -2.1556 1.80667
289 -2.1195 1.60004
290 -1.9217 0.15566
291 -1.9100 0.10704
292 -1.8676 -0.01382
293 -1.8028 -0.07072
294 -1.7279 -0.04853
295 -1.7093 -0.04001
296 -1.6400 -0.01529
297 -1.5381 -0.00209
298 -1.4414 -0.00018
299 -1.4099 -0.00007
300 -1.3544 -0.00001
301 -1.2801 -0.00000
302 -1.2154 -0.00000
303 -1.2017 -0.00000
304 -1.0740 -0.00000
305 -1.0596 -0.00000
306 -0.9720 -0.00000
307 -0.9470 -0.00000
308 -0.8369 -0.00000
309 -0.8162 -0.00000
310 -0.7712 -0.00000
311 -0.6997 -0.00000
312 -0.6459 -0.00000
313 -0.5993 -0.00000
314 -0.5297 -0.00000
315 -0.5000 -0.00000
316 -0.4398 -0.00000
317 -0.3991 -0.00000
318 -0.3669 -0.00000
319 -0.3037 -0.00000
320 -0.2440 -0.00000
321 -0.1724 -0.00000
322 -0.1370 -0.00000
323 -0.1140 -0.00000
324 -0.0392 -0.00000
325 0.0090 -0.00000
326 0.0426 -0.00000
327 0.0923 -0.00000
328 0.1324 -0.00000
329 0.1620 -0.00000
330 0.1866 -0.00000
331 0.2168 -0.00000
332 0.2574 -0.00000
333 0.3221 -0.00000
334 0.3717 -0.00000
335 0.3906 -0.00000
336 0.4171 -0.00000
337 0.4547 -0.00000
338 0.5096 -0.00000
339 0.5343 -0.00000
340 0.5728 -0.00000
341 0.5833 -0.00000
342 0.6378 -0.00000
343 0.6817 -0.00000
344 0.7132 -0.00000
345 0.7480 -0.00000
346 0.7614 -0.00000
347 0.8063 -0.00000
348 0.8237 -0.00000
349 0.8635 -0.00000
350 0.8958 -0.00000
351 0.9175 -0.00000
352 0.9776 -0.00000
353 1.0053 -0.00000
354 1.0678 -0.00000
355 1.1058 -0.00000
356 1.1216 -0.00000
357 1.1438 -0.00000
358 1.1906 -0.00000
359 1.2287 -0.00000
360 1.2578 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.486 27.193 0.004 0.018 -0.001 0.007 0.034 -0.001
27.193 37.954 0.005 0.025 -0.001 0.010 0.047 -0.002
0.004 0.005 4.329 0.001 -0.002 8.075 0.002 -0.003
0.018 0.025 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.001 -0.001 -0.002 -0.000 4.325 -0.003 -0.000 8.067
0.007 0.010 8.075 0.002 -0.003 15.074 0.003 -0.006
0.034 0.047 0.002 8.072 -0.000 0.003 15.067 -0.000
-0.001 -0.002 -0.003 -0.000 8.067 -0.006 -0.000 15.059
total augmentation occupancy for first ion, spin component: 1
6.865 -3.160 -0.907 1.806 0.155 0.347 -0.700 -0.064
-3.160 1.766 0.614 -1.417 -0.086 -0.207 0.485 0.035
-0.907 0.614 2.715 -0.467 -0.459 -0.741 0.146 0.250
1.806 -1.417 -0.467 3.925 -0.107 0.139 -1.144 0.059
0.155 -0.086 -0.459 -0.107 3.373 0.253 0.060 -0.859
0.347 -0.207 -0.741 0.139 0.253 0.225 -0.048 -0.101
-0.700 0.485 0.146 -1.144 0.060 -0.048 0.356 -0.023
-0.064 0.035 0.250 0.059 -0.859 -0.101 -0.023 0.245
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175811.15397174574.97910************ -237.25654 -69.35071 76.55000
Hartree180396.73251179425.67918************ -225.47439 -77.41898 83.57903
E(xc) -2228.17660 -2224.31311 -2222.94774 -1.86267 0.11706 0.15970
Local ************************352491.53147 409.03721 154.38569 -163.67557
n-local 2007.72132 1887.76870 1921.33284 41.37055 -1.34851 -2.85100
augment -166.31699 -152.12175 -169.46512 -4.97146 0.40805 0.32496
Kinetic 7462.22436 7400.54524 7394.17683 30.58351 -3.51502 6.88976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.3270850 -33.3315157 -29.9023826 11.4262067 3.2775688 0.9768708
in kB -5.5784030 -6.8041150 -6.1041103 2.3324839 0.6690651 0.1994131
external PRESSURE = -6.1622094 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.143E+01 -.420E+02 0.185E+03 0.200E+01 0.406E+02 -.191E+03 -.832E+00 0.588E+00 0.582E+01 0.138E-02 -.230E-02 -.241E-02
-.289E+02 0.270E+02 0.176E+03 0.282E+02 -.274E+02 -.182E+03 -.656E+00 0.438E+00 0.654E+01 -.300E-03 0.500E-03 -.178E-02
0.240E+01 -.478E+01 0.402E+03 -.240E+01 0.489E+01 -.403E+03 0.215E-01 -.185E+00 0.166E+01 0.132E-03 0.323E-02 -.112E-02
0.237E+01 -.332E+01 0.402E+03 -.230E+01 0.345E+01 -.404E+03 0.751E-01 0.721E-02 0.160E+01 -.566E-03 0.241E-02 -.131E-02
-.133E+01 0.113E+02 0.285E+03 0.214E+01 -.108E+02 -.285E+03 -.337E+00 -.973E+00 0.350E+00 -.395E-03 0.487E-03 -.218E-02
0.181E+02 -.299E+02 0.169E+03 -.190E+02 0.327E+02 -.177E+03 0.149E+01 -.471E+01 0.726E+01 0.150E-03 0.714E-03 -.129E-02
0.151E+01 -.242E+01 0.512E+03 -.164E+01 0.298E+01 -.514E+03 0.176E+00 -.601E+00 0.264E+01 -.396E-03 0.286E-02 -.273E-03
0.137E+02 -.715E+02 0.178E+03 -.148E+02 0.717E+02 -.186E+03 0.184E+01 -.134E+00 0.815E+01 0.352E-03 0.252E-02 -.420E-03
-.746E+01 -.272E+01 0.419E+03 0.766E+01 0.263E+01 -.420E+03 0.455E-01 0.809E-01 0.162E+01 0.104E-03 0.157E-02 -.992E-04
0.529E+01 -.195E+01 0.410E+03 -.548E+01 0.174E+01 -.412E+03 0.188E+00 0.181E+00 0.142E+01 0.944E-04 0.253E-02 -.657E-04
0.353E+01 -.113E+02 0.285E+03 -.454E+01 0.107E+02 -.286E+03 0.836E+00 0.358E+00 0.974E+00 0.124E-03 0.268E-02 -.414E-03
-.969E+01 0.235E+01 0.188E+03 0.102E+02 -.263E+01 -.193E+03 -.693E+00 0.191E+00 0.399E+01 0.436E-03 0.621E-03 0.987E-03
-.165E+01 -.215E+01 0.516E+03 0.178E+01 0.204E+01 -.519E+03 -.102E+00 0.101E+00 0.269E+01 0.545E-04 0.192E-02 -.983E-03
-.255E+02 0.231E+02 0.219E+03 0.255E+02 -.230E+02 -.228E+03 -.232E+00 -.781E+00 0.110E+02 -.181E-02 -.183E-03 0.782E-03
-.396E+01 0.525E+01 0.419E+03 0.379E+01 -.530E+01 -.420E+03 -.293E-01 -.139E+00 0.118E+01 0.691E-04 -.313E-02 -.580E-03
-.780E+01 0.345E+01 0.408E+03 0.799E+01 -.332E+01 -.409E+03 -.234E+00 -.176E+00 0.149E+01 -.933E-04 -.242E-02 -.491E-03
-.208E+02 0.492E+01 0.298E+03 0.203E+02 -.509E+01 -.298E+03 0.518E+00 0.375E+00 0.519E+00 0.547E-04 -.209E-03 0.100E-03
-.562E+02 0.309E+02 0.203E+03 0.544E+02 -.297E+02 -.206E+03 0.145E+01 -.124E+01 0.265E+01 -.139E-03 -.232E-02 -.986E-03
-.383E+01 0.347E+01 0.519E+03 0.374E+01 -.355E+01 -.521E+03 0.494E-01 0.104E+00 0.252E+01 0.180E-03 -.285E-02 -.113E-02
-.407E+02 0.267E+02 0.191E+03 0.405E+02 -.283E+02 -.200E+03 -.592E+00 0.390E+01 0.940E+01 -.316E-03 -.949E-03 -.178E-02
-.315E+00 0.621E+01 0.411E+03 0.329E+00 -.592E+01 -.412E+03 -.283E+00 -.478E+00 0.167E+01 -.776E-03 -.154E-02 -.191E-02
-.480E+01 0.748E+01 0.403E+03 0.490E+01 -.719E+01 -.404E+03 0.561E-01 -.134E+00 0.119E+01 0.418E-03 -.224E-02 -.191E-02
-.900E+01 0.195E+02 0.299E+03 0.969E+01 -.190E+02 -.298E+03 -.353E+00 -.756E+00 -.124E+01 0.292E-04 -.282E-02 -.139E-02
-.194E+01 0.443E+01 0.514E+03 0.199E+01 -.387E+01 -.517E+03 0.453E-03 -.641E+00 0.289E+01 -.697E-04 -.192E-02 -.248E-03
-.397E+01 -.465E+01 0.404E+03 0.411E+01 0.417E+01 -.406E+03 0.493E-01 0.492E+00 0.157E+01 0.732E-03 0.154E-02 -.152E-02
-.785E+01 -.910E+01 0.275E+03 0.706E+01 0.893E+01 -.277E+03 0.383E+00 0.883E+00 0.167E+01 0.261E-03 -.928E-03 -.223E-02
0.436E+01 0.214E+01 0.399E+03 -.439E+01 -.228E+01 -.400E+03 -.701E-01 0.119E+00 0.107E+01 0.185E-03 0.869E-04 -.212E-02
-.800E+01 -.992E+01 0.171E+03 0.916E+01 0.844E+01 -.178E+03 -.977E+00 0.217E+01 0.674E+01 0.134E-03 0.196E-02 -.214E-03
-.773E+00 -.121E+01 0.509E+03 0.833E+00 0.767E+00 -.512E+03 -.415E-01 0.426E+00 0.250E+01 0.375E-03 0.117E-02 -.114E-03
0.465E+02 -.221E+02 0.156E+03 -.456E+02 0.216E+02 -.163E+03 0.510E+00 0.155E+01 0.743E+01 0.106E-02 0.300E-02 -.598E-03
-.265E+00 -.253E+01 0.512E+03 0.521E+00 0.259E+01 -.515E+03 -.282E+00 -.184E-01 0.305E+01 0.254E-04 0.199E-02 -.178E-03
0.443E+00 -.110E+02 0.423E+03 -.207E+00 0.108E+02 -.425E+03 -.571E-01 -.125E-01 0.152E+01 -.246E-03 0.274E-02 -.274E-03
0.368E+01 -.274E+02 0.285E+03 -.413E+01 0.273E+02 -.287E+03 0.103E+00 0.467E+00 0.219E+01 -.348E-03 0.237E-02 -.941E-03
-.619E+01 -.107E+02 0.407E+03 0.617E+01 0.105E+02 -.408E+03 0.799E-01 0.128E+00 0.102E+01 0.425E-03 0.329E-02 -.655E-03
-.130E+02 -.812E+01 0.291E+03 0.117E+02 0.765E+01 -.291E+03 0.106E+01 0.309E+00 -.513E-01 0.104E-03 0.260E-02 -.108E-02
-.513E+01 -.273E+02 0.218E+03 0.635E+01 0.266E+02 -.224E+03 -.933E+00 0.182E+00 0.679E+01 0.633E-03 0.112E-02 -.429E-04
-.178E+01 -.706E+01 0.518E+03 0.178E+01 0.662E+01 -.521E+03 -.261E-02 0.459E+00 0.300E+01 0.400E-04 0.291E-02 -.696E-03
0.206E+02 0.508E+02 0.185E+03 -.219E+02 -.513E+02 -.194E+03 0.617E-01 0.146E+01 0.108E+02 -.124E-02 0.272E-02 0.128E-02
0.379E+01 -.343E+01 0.520E+03 -.368E+01 0.330E+01 -.523E+03 -.146E+00 0.266E+00 0.256E+01 -.209E-03 0.264E-02 -.828E-03
0.584E+01 0.334E+01 0.404E+03 -.605E+01 -.332E+01 -.406E+03 0.113E-01 -.113E+00 0.126E+01 -.911E-04 -.956E-03 -.178E-03
0.129E+02 0.121E+02 0.286E+03 -.119E+02 -.116E+02 -.286E+03 -.103E+01 -.545E+00 0.226E+00 -.358E-05 0.121E-02 0.648E-03
0.364E+01 0.308E+01 0.423E+03 -.373E+01 -.280E+01 -.424E+03 0.161E+00 -.105E+00 0.132E+01 0.520E-04 0.263E-03 -.481E-04
-.374E+00 0.215E+01 0.324E+03 -.155E+00 -.231E+01 -.324E+03 0.914E+00 -.462E+00 -.566E+00 -.233E-03 0.180E-02 0.185E-03
0.372E+02 -.262E+02 0.192E+03 -.377E+02 0.280E+02 -.197E+03 0.825E+00 -.473E+01 0.429E+01 0.725E-03 -.248E-02 -.811E-03
0.417E+01 0.167E+01 0.519E+03 -.410E+01 -.194E+01 -.522E+03 -.654E-01 0.222E+00 0.257E+01 0.269E-06 -.412E-03 -.118E-02
0.166E+02 -.383E+02 0.177E+03 -.171E+02 0.382E+02 -.183E+03 0.587E+00 -.108E+01 0.700E+01 -.391E-03 -.577E-03 -.932E-03
-.308E+00 0.141E+01 0.513E+03 0.248E+00 -.173E+01 -.516E+03 0.307E-01 0.378E+00 0.273E+01 -.728E-04 -.170E-02 -.114E-02
0.279E+01 0.560E+01 0.405E+03 -.290E+01 -.573E+01 -.407E+03 0.961E-01 0.271E+00 0.165E+01 -.383E-03 -.359E-02 -.186E-02
-.335E+01 0.189E+01 0.279E+03 0.360E+01 -.201E+01 -.279E+03 -.327E+00 0.302E+00 0.439E+00 -.288E-03 -.283E-02 -.126E-02
0.795E+01 0.308E+01 0.416E+03 -.779E+01 -.332E+01 -.417E+03 -.256E+00 0.159E+00 0.149E+01 -.170E-03 -.372E-02 -.915E-03
0.163E+02 -.953E+01 0.282E+03 -.162E+02 0.919E+01 -.282E+03 -.346E+00 0.800E+00 0.624E+00 0.126E-03 -.236E-02 -.481E-03
-.609E+01 0.752E+01 0.161E+03 0.609E+01 -.828E+01 -.169E+03 -.986E+00 0.123E+01 0.819E+01 0.218E-03 -.277E-02 -.235E-02
0.289E+01 0.261E+01 0.515E+03 -.280E+01 -.300E+01 -.518E+03 -.494E-01 0.310E+00 0.256E+01 -.208E-03 -.371E-02 -.632E-03
0.128E+02 0.317E+02 0.151E+03 -.122E+02 -.314E+02 -.158E+03 0.782E+00 -.225E+00 0.621E+01 0.559E-03 -.168E-02 -.206E-02
-.143E+01 0.418E+01 0.511E+03 0.154E+01 -.424E+01 -.514E+03 -.162E+00 0.139E+00 0.275E+01 0.353E-03 -.298E-02 -.608E-03
0.644E+01 0.148E+02 0.279E+03 -.668E+01 -.148E+02 -.279E+03 0.162E+00 -.463E+00 -.913E-01 0.146E-03 -.221E-02 -.254E-02
0.233E+01 0.298E+01 0.513E+03 -.238E+01 -.269E+01 -.515E+03 0.407E-01 -.239E+00 0.230E+01 -.280E-03 -.867E-03 -.204E-03
0.119E+02 -.164E+01 0.281E+03 -.107E+02 0.224E+01 -.280E+03 -.117E+01 -.175E+00 -.318E+00 0.520E-04 0.176E-02 -.200E-02
-.122E+01 -.510E+01 0.511E+03 0.111E+01 0.506E+01 -.514E+03 0.787E-01 0.309E-01 0.248E+01 0.200E-03 0.330E-02 -.426E-03
-.104E+02 -.263E+02 0.301E+03 0.101E+02 0.261E+02 -.302E+03 -.404E+00 0.114E+01 0.167E+00 0.151E-03 0.233E-02 -.485E-04
-.192E+01 -.740E+00 0.523E+03 0.228E+01 0.932E+00 -.526E+03 -.341E+00 -.150E+00 0.277E+01 0.279E-04 0.737E-03 -.120E-02
0.505E+01 0.950E+01 0.311E+03 -.399E+01 -.947E+01 -.311E+03 -.888E+00 -.161E+00 -.210E+00 0.294E-04 -.136E-02 0.472E-03
0.115E+01 0.368E+01 0.521E+03 -.113E+01 -.330E+01 -.524E+03 -.346E-01 -.334E+00 0.272E+01 0.222E-04 -.325E-02 -.820E-03
0.158E+02 0.129E+02 0.303E+03 -.129E+02 -.115E+02 -.302E+03 -.269E+01 -.122E+01 -.660E+00 -.737E-04 -.264E-02 -.190E-02
-.225E+02 0.313E+02 -.338E+03 0.305E+02 -.426E+02 0.347E+03 -.816E+01 0.112E+02 -.885E+01 0.241E-02 0.380E-02 -.188E-02
0.501E+02 -.249E+02 -.773E+03 -.631E+02 0.300E+02 0.792E+03 0.128E+02 -.472E+01 -.200E+02 0.136E-02 0.408E-04 -.104E-02
-.412E+02 0.304E+02 -.291E+03 0.468E+02 -.352E+02 0.299E+03 -.553E+01 0.494E+01 -.808E+01 0.280E-02 -.161E-03 -.403E-02
0.731E+01 0.274E+02 -.311E+02 0.272E+00 -.359E+02 0.292E+02 -.775E+01 0.865E+01 0.169E+01 0.328E-02 -.240E-02 -.273E-02
0.170E+02 0.182E+02 -.396E+03 -.163E+02 -.168E+02 0.405E+03 -.469E+00 -.176E+01 -.899E+01 -.184E-02 -.357E-02 -.176E-02
-.505E+02 0.938E+02 -.741E+03 0.514E+02 -.103E+03 0.762E+03 -.743E+00 0.996E+01 -.216E+02 -.420E-03 0.252E-02 0.118E-02
-.699E+01 0.119E+02 -.271E+03 -.763E+00 -.111E+02 0.283E+03 0.792E+01 -.797E+00 -.131E+02 0.183E-02 0.214E-02 0.306E-02
-.105E+02 -.284E+02 -.275E+03 0.122E+02 0.376E+02 0.278E+03 -.159E+01 -.943E+01 -.247E+01 -.320E-02 -.329E-02 0.438E-02
-.278E+02 0.440E+02 -.731E+02 0.241E+02 -.661E+02 0.663E+02 0.392E+01 0.222E+02 0.677E+01 0.135E-02 0.256E-02 0.151E-02
0.720E+01 -.802E+02 -.324E+03 -.148E+02 0.857E+02 0.322E+03 0.761E+01 -.560E+01 0.142E+01 0.189E-02 0.228E-02 0.772E-03
-.351E+02 -.695E+02 -.723E+03 0.493E+02 0.782E+02 0.742E+03 -.142E+02 -.904E+01 -.190E+02 -.551E-02 -.147E-02 -.494E-03
0.225E+00 0.123E+02 -.211E+03 0.382E+00 -.129E+02 0.216E+03 -.371E+00 0.491E+00 -.498E+01 0.162E-02 0.150E-02 -.206E-02
0.915E+01 -.606E+02 -.182E+03 -.107E+02 0.621E+02 0.184E+03 0.155E+01 -.136E+01 -.228E+01 0.844E-03 0.911E-03 0.291E-03
-.264E+02 -.583E+02 -.243E+03 0.305E+02 0.668E+02 0.246E+03 -.425E+01 -.840E+01 -.225E+01 -.238E-03 0.419E-02 -.345E-02
-.501E+02 -.104E+03 -.646E+03 0.634E+02 0.112E+03 0.659E+03 -.134E+02 -.857E+01 -.133E+02 -.158E-02 0.223E-02 -.421E-05
-.230E+02 0.599E+02 -.837E+02 0.289E+02 -.788E+02 0.832E+02 -.607E+01 0.189E+02 0.449E+00 -.744E-03 0.798E-03 -.385E-02
0.289E+02 -.423E+01 -.657E+03 -.430E+02 0.500E+01 0.668E+03 0.140E+02 -.243E+00 -.122E+02 0.310E-03 -.182E-02 -.515E-04
-.352E+02 -.622E+02 -.207E+03 0.484E+02 0.686E+02 0.197E+03 -.135E+02 -.637E+01 0.970E+01 0.337E-03 0.163E-02 -.247E-02
-.561E+02 0.271E+02 -.328E+03 0.599E+02 -.261E+02 0.321E+03 -.345E+01 -.129E+01 0.699E+01 -.104E-02 -.569E-03 -.740E-03
0.323E+00 0.218E+01 -.606E+02 -.109E+02 0.162E+02 0.603E+02 0.108E+02 -.186E+02 0.344E+00 0.222E-02 -.136E-02 -.137E-02
-.432E+02 0.694E+02 -.233E+03 0.491E+02 -.807E+02 0.236E+03 -.591E+01 0.112E+02 -.257E+01 -.265E-02 -.250E-02 -.266E-02
0.604E+02 0.647E+02 -.116E+03 -.621E+02 -.697E+02 0.110E+03 0.203E+01 0.483E+01 0.551E+01 0.129E-02 -.133E-02 0.915E-03
-.403E+02 -.186E+02 -.111E+03 0.415E+02 0.702E+01 0.112E+03 -.146E+01 0.115E+02 -.130E+01 -.858E-03 0.931E-03 0.185E-03
-.126E+03 0.210E+01 -.231E+03 0.142E+03 0.445E+00 0.225E+03 -.169E+02 -.207E+01 0.549E+01 0.313E-03 0.630E-03 0.406E-02
0.582E+01 0.509E+02 -.718E+03 -.176E+01 -.555E+02 0.736E+03 -.410E+01 0.495E+01 -.184E+02 -.120E-02 0.209E-02 0.288E-02
0.794E+02 0.109E+02 -.348E+03 -.902E+02 -.965E+01 0.365E+03 0.109E+02 -.107E+01 -.166E+02 0.258E-02 0.106E-02 0.249E-02
0.684E+02 0.672E+02 -.275E+03 -.699E+02 -.754E+02 0.272E+03 0.170E+01 0.824E+01 0.265E+01 0.201E-02 0.402E-02 0.227E-02
0.708E+02 -.407E+02 0.565E+02 -.814E+02 0.456E+02 -.615E+02 0.108E+02 -.495E+01 0.530E+01 -.324E-02 0.185E-02 0.145E-02
0.657E+01 -.167E+02 -.216E+03 0.247E+01 0.285E+02 0.203E+03 -.920E+01 -.120E+02 0.131E+02 0.698E-03 -.871E-03 -.841E-03
0.169E+02 0.170E+01 -.364E+03 -.209E+02 -.129E+02 0.373E+03 0.396E+01 0.112E+02 -.102E+02 -.105E-02 0.349E-02 -.101E-02
0.336E+02 -.278E+02 -.625E+03 -.544E+02 0.398E+02 0.629E+03 0.213E+02 -.123E+02 -.405E+01 0.330E-02 0.193E-02 0.227E-02
-.416E+01 -.572E+02 -.549E+03 0.210E+02 0.597E+02 0.555E+03 -.167E+02 -.278E+01 -.553E+01 -.405E-03 -.137E-02 0.371E-02
0.178E+02 -.515E+01 -.842E+02 -.252E+02 0.133E+02 0.809E+02 0.770E+01 -.833E+01 0.297E+01 0.219E-02 -.819E-03 -.201E-02
0.601E+02 0.450E+02 -.218E+03 -.739E+02 -.424E+02 0.217E+03 0.140E+02 -.230E+01 0.143E+01 0.883E-03 -.417E-02 -.265E-02
-.191E+01 -.452E+02 -.321E+03 0.653E+01 0.535E+02 0.328E+03 -.441E+01 -.866E+01 -.726E+01 -.347E-02 -.206E-02 -.253E-02
0.227E+02 0.132E+02 0.531E+02 -.222E+02 -.171E+02 -.621E+02 -.521E+00 0.447E+01 0.870E+01 0.888E-03 -.158E-02 -.212E-02
-.172E+02 0.110E+03 -.604E+03 0.142E+02 -.134E+03 0.593E+03 0.280E+01 0.237E+02 0.103E+02 -.396E-02 -.152E-02 0.223E-02
0.373E+02 -.182E+02 -.269E+03 -.352E+02 0.200E+02 0.271E+03 -.198E+01 -.217E+01 -.251E+01 -.278E-03 -.203E-02 -.821E-04
-.549E+02 -.100E+02 -.319E+03 0.528E+02 0.908E+01 0.321E+03 0.218E+01 0.994E+00 -.223E+01 0.484E-03 0.724E-04 -.177E-03
0.330E+01 -.129E+02 -.282E+03 0.776E+00 0.120E+02 0.281E+03 -.447E+01 0.118E+01 0.766E+00 -.863E-03 0.131E-02 -.159E-02
0.853E+01 0.352E+02 -.341E+03 -.534E+01 -.339E+02 0.343E+03 -.329E+01 -.171E+01 -.201E+01 -.550E-03 -.234E-04 -.229E-02
0.137E+02 -.454E+02 -.314E+03 -.672E+01 0.444E+02 0.309E+03 -.710E+01 0.833E+00 0.421E+01 -.469E-03 0.194E-02 -.133E-02
0.119E+02 -.143E+00 -.351E+03 -.128E+02 0.862E+00 0.352E+03 0.941E+00 -.628E+00 -.175E+01 0.283E-03 0.155E-02 -.209E-02
-.193E+01 0.248E+02 -.253E+03 0.241E+01 -.214E+02 0.255E+03 -.754E+00 -.369E+01 -.167E+01 0.481E-03 -.803E-03 -.221E-02
-.151E+02 -.271E+02 -.361E+03 0.132E+02 0.234E+02 0.359E+03 0.203E+01 0.364E+01 0.121E+01 0.142E-03 -.106E-02 -.773E-03
0.275E+01 0.924E+01 -.338E+03 -.208E+01 -.772E+01 0.339E+03 -.795E+00 -.136E+01 -.754E+00 -.376E-03 -.908E-03 -.528E-03
0.129E+02 0.710E+02 -.290E+03 -.929E+01 -.714E+02 0.290E+03 -.385E+01 0.449E+00 -.809E+00 -.903E-03 -.492E-03 0.567E-03
-.447E+02 -.657E+02 -.256E+03 0.452E+02 0.617E+02 0.258E+03 -.502E+00 0.390E+01 -.155E+01 -.224E-02 -.135E-02 0.271E-02
-.462E+02 -.981E+00 -.276E+03 0.429E+02 0.847E+00 0.278E+03 0.297E+01 0.362E+00 -.206E+01 -.224E-05 -.468E-03 -.664E-03
-.297E+02 0.291E+02 -.278E+03 0.254E+02 -.325E+02 0.277E+03 0.413E+01 0.359E+01 0.494E+00 0.123E-02 -.119E-02 -.991E-03
0.373E+02 0.231E+02 -.216E+03 -.382E+02 -.206E+02 0.213E+03 0.107E+01 -.244E+01 0.233E+01 0.169E-02 -.375E-03 0.976E-03
0.320E+02 -.350E+02 -.391E+03 -.310E+02 0.391E+02 0.388E+03 -.133E+01 -.383E+01 0.296E+01 -.622E-03 -.879E-04 0.105E-03
0.213E+02 0.448E+01 -.183E+03 -.230E+02 -.878E+00 0.184E+03 0.164E+01 -.347E+01 -.334E+00 -.140E-02 0.170E-03 -.110E-02
-.821E+01 -.187E+02 -.273E+03 0.957E+01 0.201E+02 0.271E+03 -.903E+00 -.115E+01 0.150E+01 -.360E-03 0.200E-02 -.122E-02
-.346E+02 -.886E+01 -.370E+03 0.356E+02 0.566E+01 0.370E+03 -.107E+01 0.318E+01 -.407E+00 0.179E-03 -.611E-03 -.144E-02
0.129E+02 0.219E+02 -.250E+03 -.133E+02 -.190E+02 0.251E+03 0.495E+00 -.344E+01 -.936E+00 -.998E-03 -.910E-03 -.987E-03
0.105E+02 0.306E+02 -.411E+03 -.112E+02 -.259E+02 0.409E+03 0.542E+00 -.433E+01 0.182E+01 0.233E-03 -.646E-03 -.224E-03
-.268E+02 -.266E+02 -.337E+03 0.271E+02 0.232E+02 0.337E+03 -.330E+00 0.353E+01 -.395E+00 0.295E-03 -.317E-05 -.131E-02
0.492E+02 0.353E+02 -.339E+03 -.449E+02 -.378E+02 0.339E+03 -.412E+01 0.254E+01 -.485E+00 -.901E-03 -.453E-03 0.420E-03
-.192E+02 0.402E+02 -.325E+03 0.180E+02 -.395E+02 0.325E+03 0.125E+01 -.515E+00 -.491E+00 0.555E-03 -.128E-02 -.960E-03
0.149E+02 -.137E+02 -.283E+03 -.179E+02 0.155E+02 0.284E+03 0.301E+01 -.194E+01 -.170E+01 -.649E-03 0.117E-02 -.170E-02
-.533E+01 0.443E+00 -.272E+03 0.535E+01 -.463E+00 0.273E+03 -.201E-01 0.195E-01 -.127E+00 0.493E-04 -.434E-03 0.871E-03
0.141E+03 -.495E+01 -.560E+03 -.140E+03 0.453E+01 0.561E+03 -.169E+00 0.734E+00 0.115E+01 0.869E-03 -.243E-02 -.400E-02
-.103E+02 -.770E+02 -.556E+03 0.102E+02 0.794E+02 0.562E+03 0.673E+00 -.289E+01 -.566E+01 -.243E-02 -.665E-02 -.115E-01
-.839E+02 0.383E+02 -.589E+03 0.842E+02 -.380E+02 0.588E+03 0.318E+00 0.155E+01 0.110E+00 -.151E-02 -.632E-02 -.148E-02
0.436E+02 -.298E+02 -.695E+02 -.482E+02 0.328E+02 0.696E+02 0.460E+01 -.300E+01 -.132E+00 -.114E-04 -.106E-03 0.274E-03
0.980E+01 0.508E+02 -.794E+02 -.109E+02 -.560E+02 0.811E+02 0.111E+01 0.512E+01 -.168E+01 -.224E-04 -.132E-03 0.130E-03
-.218E+02 0.155E+01 -.333E+02 0.238E+02 -.169E+01 0.282E+02 -.197E+01 0.143E+00 0.511E+01 0.450E-04 -.198E-03 0.292E-03
0.414E+02 0.610E+02 -.133E+03 -.432E+02 -.663E+02 0.132E+03 0.184E+01 0.521E+01 0.273E+00 0.389E-03 -.278E-03 -.455E-03
0.515E+02 -.404E+02 -.108E+03 -.553E+02 0.442E+02 0.105E+03 0.331E+01 -.348E+01 0.324E+01 0.194E-03 -.508E-03 -.467E-03
0.305E+02 -.217E+02 -.180E+03 -.312E+02 0.231E+02 0.184E+03 0.914E+00 -.161E+01 -.482E+01 -.202E-03 -.454E-03 -.258E-03
-.177E+02 -.790E+02 -.126E+03 0.191E+02 0.848E+02 0.126E+03 -.149E+01 -.544E+01 0.756E+00 -.415E-03 -.663E-03 -.123E-02
0.223E+02 0.865E+01 -.125E+03 -.229E+02 -.923E+01 0.127E+03 0.376E+00 0.828E+00 -.180E+01 -.920E-04 0.272E-04 0.417E-03
-.371E+02 -.221E+02 -.905E+02 0.408E+02 0.243E+02 0.939E+02 -.374E+01 -.225E+01 -.335E+01 0.329E-04 -.450E-04 0.186E-03
-.222E+02 -.411E+02 -.166E+03 0.230E+02 0.441E+02 0.169E+03 -.972E+00 -.372E+01 -.337E+01 0.410E-04 -.271E-03 0.568E-03
0.117E+02 0.587E+02 -.161E+03 -.146E+02 -.645E+02 0.164E+03 0.234E+01 0.480E+01 -.291E+01 -.328E-03 -.101E-02 -.945E-04
-.644E+02 0.196E+02 -.121E+03 0.693E+02 -.210E+02 0.119E+03 -.496E+01 0.138E+01 0.201E+01 -.143E-04 -.964E-03 -.456E-03
-----------------------------------------------------------------------------------------------
0.156E+02 -.158E+02 -.454E+02 0.426E-13 0.568E-13 0.497E-12 -.158E+02 0.159E+02 0.456E+02 -.431E-02 -.155E-01 -.935E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.253548 -0.787602 0.080841
-2.39143 18.28492 10.79530 -1.414256 0.040257 0.582101
8.90215 15.88120 8.06106 0.017232 -0.075720 0.030410
0.13751 17.08306 8.06106 0.145654 0.145249 0.047776
-0.53805 18.88584 9.42818 0.474612 -0.462942 0.270900
-1.04031 14.67935 10.79530 0.568313 -1.941327 -0.760444
-1.71587 16.48213 6.69394 0.044824 -0.039396 -0.076265
7.72433 13.47749 10.79530 0.740091 -0.007676 0.218045
6.54652 11.07378 8.06106 0.248726 -0.006665 -0.011424
10.25328 12.27563 8.06106 -0.005171 -0.023159 -0.053832
9.57771 14.07842 9.42818 -0.169117 -0.188531 0.413112
9.07546 9.87192 10.79530 -0.198677 -0.088470 -0.868934
8.39990 11.67470 6.69394 0.032132 -0.016566 -0.155974
5.36870 8.67006 10.79530 -0.287970 -0.706766 1.598589
4.19088 6.26635 8.06106 -0.203118 -0.193337 -0.008907
7.89764 7.46821 8.06106 -0.040980 -0.056207 0.037993
7.22208 9.27099 9.42818 0.029678 0.198426 0.496213
6.71982 5.06449 10.79530 -0.357661 0.029695 -0.777357
6.04426 6.86728 6.69394 -0.045346 0.018745 -0.035297
3.01306 3.86264 10.79530 -0.836503 2.337122 0.847047
1.83524 1.45892 8.06106 -0.267568 -0.185502 0.103756
5.54200 2.66078 8.06106 0.156973 0.159056 0.011177
4.86644 4.46357 9.42818 0.335001 -0.309249 -0.190509
3.68862 2.05985 6.69394 0.054978 -0.089298 -0.088128
3.84427 18.28492 8.06106 0.186581 0.011200 0.013694
6.21756 0.85800 9.42818 -0.408649 0.714681 0.459395
10.59988 0.25707 8.06106 -0.101708 -0.024547 -0.099253
6.37321 17.08306 10.79530 0.184019 0.690628 0.020485
5.69765 18.88584 6.69394 0.020474 -0.017675 -0.116494
2.66645 15.88120 10.79530 1.450942 1.036946 -0.278584
1.99089 17.68399 6.69394 -0.025452 0.035992 -0.198298
1.48863 13.47749 8.06106 0.180301 -0.185034 -0.027158
0.81307 15.28027 9.42818 -0.347623 0.440466 0.537085
5.19539 14.67935 8.06106 0.059023 -0.021173 -0.019614
4.51983 16.48213 9.42818 -0.290245 -0.165677 -0.030827
4.01758 12.27563 10.79530 0.283668 -0.604318 0.984760
3.34201 14.07842 6.69394 -0.001966 0.023374 -0.161451
0.31082 11.07378 10.79530 -1.245179 1.020543 1.078200
-0.36475 12.87656 6.69394 -0.029104 0.145628 -0.053738
-0.86700 8.67006 8.06106 -0.196806 -0.097664 -0.012354
-1.54256 10.47285 9.42818 -0.022356 -0.018358 0.473864
2.83976 9.87192 8.06106 0.075276 0.174328 0.055818
2.16420 11.67470 9.42818 0.386609 -0.619506 -0.183141
1.66194 7.46821 10.79530 0.354195 -2.888850 -1.308758
0.98638 9.27099 6.69394 0.012415 -0.048598 -0.023892
10.42658 6.26635 10.79530 0.124040 -1.256315 0.680079
9.75102 8.06914 6.69394 -0.027764 0.047422 -0.123127
9.24876 3.86264 8.06106 -0.006254 0.136419 0.033043
8.57320 5.66542 9.42818 -0.075576 0.175067 0.540920
0.48412 5.06449 8.06106 -0.092335 -0.084108 0.048921
-0.19144 6.86728 9.42818 -0.222657 0.451820 0.514509
11.77770 2.66078 10.79530 -0.984284 0.474837 0.091192
11.10214 4.46357 6.69394 0.041238 -0.091553 -0.127303
8.07094 1.45892 10.79530 1.389269 0.076186 -0.251047
7.39538 3.26171 6.69394 -0.052691 0.084004 -0.184484
9.92432 2.05985 9.42818 -0.075999 -0.417778 0.251848
-0.01814 0.85800 6.69394 -0.010772 0.049269 -0.075124
8.22659 17.68399 9.42818 0.003498 0.424630 0.178992
7.04877 15.28027 6.69394 -0.033500 -0.013065 -0.109087
5.87095 12.87656 9.42818 -0.676763 0.927980 0.070040
4.69314 10.47285 6.69394 0.015960 0.042415 -0.087529
3.51532 8.06914 9.42818 0.170440 -0.130031 0.008407
2.33750 5.66542 6.69394 -0.020396 0.044892 -0.136856
1.15968 3.26171 9.42818 0.244039 0.139327 -0.360183
6.79654 16.74307 12.45432 -0.111952 -0.033324 -0.209654
8.12069 19.05797 14.18138 -0.144048 0.441106 -0.257443
8.58842 2.21837 12.28222 0.040505 0.199969 -0.086967
10.78290 4.65900 11.57821 -0.158167 0.144636 -0.212528
11.34700 2.42419 12.50180 0.213664 -0.347776 0.000660
8.12875 7.28571 14.27766 0.127717 0.220150 -0.450675
9.25279 9.60678 12.44622 0.168336 0.010550 -0.307520
10.32468 6.96256 12.42881 0.026877 -0.240822 -0.069827
7.69584 12.02277 11.82965 0.247002 0.140167 -0.026823
8.57029 14.16208 12.45793 0.031822 -0.081299 -0.176946
10.12120 11.91901 13.99682 0.045465 -0.358992 -0.254114
9.52552 17.26709 12.12869 0.238339 -0.128977 -0.299388
3.21225 13.27115 12.02744 0.053130 0.176180 -0.271838
3.79417 15.82981 12.14510 -0.131920 0.104535 0.053575
5.59846 13.65204 13.54971 -0.029289 0.026789 -0.079836
2.13203 18.24918 11.71865 -0.125789 -0.022811 0.004913
6.35208 1.27249 13.52771 0.026621 0.520910 -0.219228
5.05154 18.42316 12.12017 -0.266990 0.031675 0.106168
4.07043 4.24506 12.35309 0.334648 -0.268558 0.016383
6.11915 6.33124 11.73734 0.215768 -0.143085 0.056251
6.77816 4.00427 12.13553 -0.060681 -0.060279 -0.055889
4.09397 9.01982 12.08931 0.293107 -0.151803 0.092596
4.96853 11.37899 11.94943 -0.236322 -0.098578 -0.280980
6.40133 8.65059 12.41414 -0.042582 0.473437 -0.166283
0.14666 5.60337 13.93945 -0.042268 0.313792 -0.265754
1.61402 7.70223 12.48655 0.128774 0.147536 0.152090
-0.37980 10.45828 12.39831 0.161873 0.025239 -0.023968
0.04215 12.88551 11.25675 0.238154 -0.067418 0.285808
2.03317 10.84689 12.25291 -0.155130 -0.114127 -0.339941
-1.33219 15.03086 12.48772 -0.131033 -0.078748 -0.266587
-0.29406 17.53753 13.43977 0.493268 -0.295079 0.262140
1.37215 14.85494 13.02651 0.103747 -0.295799 0.390545
0.45904 0.54849 11.72541 0.320818 -0.163098 -0.289927
2.11563 2.95899 11.99095 0.249215 0.274921 0.462858
3.56182 0.74319 12.31484 0.211317 -0.359006 -0.068813
2.05594 5.56891 11.31983 -0.002714 0.562938 -0.231969
4.66209 9.02112 14.77073 -0.169696 0.176311 -0.302088
9.85660 3.47442 12.82768 0.030666 -0.319631 -0.427841
9.49564 8.11617 13.63539 0.098448 0.063774 -0.192140
8.80548 12.54302 13.17235 -0.399329 0.286648 -0.024958
8.17824 17.47385 13.57687 -0.096162 -0.362692 -0.239081
4.13739 14.41263 13.13348 -0.114194 -0.211704 -0.089464
5.09053 16.90915 13.25518 0.018439 0.091775 0.013474
3.53051 18.94520 12.86821 -0.266096 -0.217744 0.062721
7.19219 2.77489 13.44014 0.125076 -0.056573 -0.147034
5.49704 4.95001 13.18192 -0.131232 0.160755 -0.077584
6.65321 7.13813 13.39763 -0.213002 0.123068 -0.277528
5.30635 9.76845 13.30434 -0.046469 -0.046011 0.077616
6.19042 12.08713 13.07411 -0.289910 0.226966 0.059637
1.59517 5.87492 13.05204 -0.219459 0.094971 0.134450
2.51596 9.22993 12.79711 0.130926 -0.019216 -0.120612
0.91859 11.01028 13.72423 -0.242482 0.303975 -0.141851
1.42271 13.19868 12.38921 -0.068289 0.126305 0.653373
0.05464 15.91694 13.10823 0.456011 0.245813 0.102935
1.13147 18.56792 13.47212 -0.055216 -0.021255 -0.024168
1.91487 1.34036 12.61631 0.089074 -0.504539 0.086780
2.90974 3.67571 13.61398 -0.210959 0.371327 0.224198
12.11326 1.04241 13.43464 0.034020 0.077805 -0.060404
10.95362 5.56700 13.54660 0.138971 -0.007147 -0.529330
10.67548 10.31048 13.53442 0.012444 0.127513 -0.008693
9.47390 15.61592 12.95859 -0.033400 -0.115853 0.042574
6.60578 9.21588 22.52806 0.002422 -0.002172 0.003394
3.01854 9.50300 16.44879 0.058109 0.312349 1.589377
4.47355 9.63651 16.08474 0.537001 -0.561116 -0.171247
5.39976 9.03610 17.16356 0.650589 1.810770 -0.501360
5.68745 9.81573 22.55205 0.004705 -0.001792 0.000747
6.38371 8.19483 22.86228 0.003609 0.005180 -0.001255
6.99953 9.18811 21.50421 0.002671 0.000129 0.001329
2.66119 8.46656 16.38482 0.065553 -0.040632 -0.097721
2.41217 10.14295 15.83435 -0.462153 0.324512 -0.360250
2.83870 9.85265 17.49921 0.212034 -0.237325 -0.450427
4.75002 10.68933 15.93890 -0.040344 0.277548 0.264013
1.69964 9.44574 14.23595 -0.196379 0.248308 0.054086
7.35212 9.66436 23.19554 -0.004474 -0.004441 -0.007475
5.59768 9.85737 17.90691 -0.191074 -0.648612 -0.266505
4.97822 8.19813 17.66520 -0.500130 -0.968834 0.485114
6.38302 8.76546 16.75235 -0.053815 -0.047400 -0.091730
-----------------------------------------------------------------------------------
total drift: -0.168102 0.086715 0.033143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -784.4153358693 eV
energy without entropy= -784.5093486184 energy(sigma->0) = -784.44667345
d Force = 0.1269031E-01[-0.163E-03, 0.255E-01] d Energy = 0.1270859E-01-0.183E-04
d Force = 0.5332615E+02[ 0.534E+02, 0.533E+02] d Ewald = 0.5332615E+02-0.129E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.8713934E-01 (-0.1820044E+02)
number of electron 577.9999879 magnetization
augmentation part 8.4818670 magnetization
free energy = -0.784328195872E+03 energy without entropy= -0.784415555642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.4798854E+00 (-0.5298961E+00)
number of electron 577.9999879 magnetization
augmentation part 8.5162017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
0.7301
free energy = -0.784808081254E+03 energy without entropy= -0.784901590318E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.2886726E-01 (-0.7446084E-02)
number of electron 577.9999879 magnetization
augmentation part 8.5097640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
1.2021 1.2021
free energy = -0.784779213997E+03 energy without entropy= -0.784864953021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.1178143E-02 (-0.1242836E-01)
number of electron 577.9999879 magnetization
augmentation part 8.4782780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0644
1.6738 1.0607 0.4586
free energy = -0.784778035854E+03 energy without entropy= -0.784880806896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.1326720E-01 (-0.5907189E-02)
number of electron 577.9999879 magnetization
augmentation part 8.4861867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
1.7534 0.9591 0.5314 0.5314
free energy = -0.784764768652E+03 energy without entropy= -0.784853062934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.1001238E-02 (-0.8417069E-03)
number of electron 577.9999879 magnetization
augmentation part 8.4768678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.0196 1.0065 1.0065 0.8586 0.3920
free energy = -0.784763767415E+03 energy without entropy= -0.784853930167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.2677401E-04 (-0.1010821E-02)
number of electron 577.9999879 magnetization
augmentation part 8.4847153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.1988 0.9867 0.9867 0.7396 0.7396 0.4155
free energy = -0.784763740641E+03 energy without entropy= -0.784853921614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3301409E-04 (-0.1402876E-03)
number of electron 577.9999879 magnetization
augmentation part 8.4847270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0199
2.2889 1.0913 1.0913 0.8569 0.8569 0.4105 0.5439
free energy = -0.784763707627E+03 energy without entropy= -0.784853159520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.2745734E-04 (-0.3427265E-04)
number of electron 577.9999879 magnetization
augmentation part 8.4839484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0466
2.3885 1.2337 1.2337 0.9669 0.9669 0.6625 0.4085 0.5122
free energy = -0.784763680169E+03 energy without entropy= -0.784852754846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.3504944E-04 (-0.3208744E-04)
number of electron 577.9999879 magnetization
augmentation part 8.4843987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0143
2.4074 1.2233 1.2233 0.8277 0.8277 0.8807 0.8807 0.4095 0.4485
free energy = -0.784763715219E+03 energy without entropy= -0.784852970731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.2609843E-04 (-0.1305250E-04)
number of electron 577.9999879 magnetization
augmentation part 8.4840362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0256
2.5243 1.6732 0.8369 0.8369 1.0302 0.8494 0.8494 0.7828 0.4081 0.4646
free energy = -0.784763741317E+03 energy without entropy= -0.784852968568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.5773109E-06 (-0.2987361E-05)
number of electron 577.9999879 magnetization
augmentation part 8.4840362 magnetization
free energy = -0.784763741894E+03 energy without entropy= -0.784853000176E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6239 2 -92.5813 3 -91.1063 4 -91.0402 5 -91.3090
6 -93.1661 7 -91.1806 8 -92.7831 9 -91.1606 10 -91.0804
11 -91.4440 12 -92.6507 13 -91.1404 14 -93.0393 15 -90.9723
16 -91.0715 17 -91.4038 18 -92.2833 19 -91.1934 20 -92.8379
21 -91.0562 22 -90.9101 23 -91.0963 24 -91.1671 25 -91.1048
26 -91.5102 27 -90.9754 28 -92.8172 29 -91.1754 30 -92.8948
31 -91.0911 32 -91.1751 33 -91.7269 34 -90.9307 35 -91.3444
36 -92.6106 37 -91.1621 38 -92.8140 39 -91.2215 40 -91.0097
41 -91.3018 42 -90.9806 43 -91.2301 44 -92.7493 45 -91.2431
46 -92.6827 47 -91.1563 48 -91.0616 49 -91.2725 50 -91.0372
51 -91.3300 52 -93.1374 53 -91.1834 54 -92.7636 55 -91.1154
56 -91.3170 57 -91.2348 58 -91.2713 59 -91.2031 60 -91.3528
61 -91.2140 62 -91.2870 63 -91.1612 64 -91.2685 65 -79.3869
66 -77.9563 67 -79.3804 68 -78.9613 69 -79.6495 70 -77.5022
71 -79.4683 72 -79.2963 73 -79.5120 74 -79.2244 75 -78.0786
76 -78.8603 77 -79.5914 78 -79.2824 79 -77.7826 80 -78.9663
81 -77.4597 82 -78.2818 83 -78.5352 84 -78.7096 85 -78.9796
86 -78.7931 87 -78.6096 88 -78.5558 89 -77.6861 90 -79.8350
91 -78.7440 92 -78.7772 93 -78.2925 94 -80.3639 95 -78.2723
96 -78.4882 97 -79.4385 98 -79.2238 99 -79.3425 100 -78.3637
101 -78.2897 102 -83.4161 103 -82.7547 104 -83.5766 105 -82.9789
106 -83.5157 107 -82.9546 108 -82.5452 109 -82.6546 110 -82.7067
111 -82.6530 112 -82.7756 113 -82.4360 114 -83.0867 115 -83.4081
116 -82.7145 117 -83.2837 118 -83.5660 119 -82.7274 120 -83.0489
121 -82.9907 122 -83.0974 123 -82.9607 124 -82.7046 125 -83.1273
126 -55.5100 127 -56.3514 128 -57.8305 129 -56.1829 130 -39.0480
131 -39.0314 132 -39.0668 133 -39.7222 134 -39.9362 135 -39.6967
136 -39.6229 137 -39.3760 138 -39.0259 139 -39.5044 140 -39.4653
141 -39.6791
E-fermi : -2.0394 XC(G=0): -3.2179 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2831 2.00000
2 -23.8274 2.00000
3 -23.6927 2.00000
4 -23.6665 2.00000
5 -23.5723 2.00000
6 -23.5498 2.00000
7 -23.4145 2.00000
8 -23.3027 2.00000
9 -23.2655 2.00000
10 -23.1925 2.00000
11 -23.1613 2.00000
12 -23.0736 2.00000
13 -23.0045 2.00000
14 -22.8998 2.00000
15 -22.8351 2.00000
16 -22.6616 2.00000
17 -22.5176 2.00000
18 -22.4035 2.00000
19 -22.2593 2.00000
20 -22.2229 2.00000
21 -22.1945 2.00000
22 -22.0435 2.00000
23 -21.9477 2.00000
24 -21.9411 2.00000
25 -21.9211 2.00000
26 -21.8023 2.00000
27 -21.7135 2.00000
28 -21.6202 2.00000
29 -21.5415 2.00000
30 -21.4192 2.00000
31 -21.4057 2.00000
32 -21.3920 2.00000
33 -21.3727 2.00000
34 -21.1091 2.00000
35 -21.0102 2.00000
36 -20.8369 2.00000
37 -20.7847 2.00000
38 -17.0516 2.00000
39 -14.9815 2.00000
40 -14.4333 2.00000
41 -13.2671 2.00000
42 -13.0713 2.00000
43 -13.0213 2.00000
44 -12.6947 2.00000
45 -12.6388 2.00000
46 -12.5625 2.00000
47 -12.5391 2.00000
48 -12.4690 2.00000
49 -12.4598 2.00000
50 -12.3740 2.00000
51 -12.3068 2.00000
52 -12.2123 2.00000
53 -12.1993 2.00000
54 -12.1450 2.00000
55 -11.9709 2.00000
56 -11.8663 2.00000
57 -11.7942 2.00000
58 -11.7300 2.00000
59 -11.6480 2.00000
60 -11.6229 2.00000
61 -11.5258 2.00000
62 -11.4814 2.00000
63 -11.4467 2.00000
64 -11.3808 2.00000
65 -11.3118 2.00000
66 -11.2549 2.00000
67 -11.1969 2.00000
68 -11.1751 2.00000
69 -11.1371 2.00000
70 -11.0530 2.00000
71 -11.0197 2.00000
72 -10.9984 2.00000
73 -10.9695 2.00000
74 -10.8664 2.00000
75 -10.6575 2.00000
76 -10.5731 2.00000
77 -10.4940 2.00000
78 -10.4707 2.00000
79 -10.4675 2.00000
80 -10.3713 2.00000
81 -10.2745 2.00000
82 -10.2594 2.00000
83 -10.1882 2.00000
84 -10.1333 2.00000
85 -10.0912 2.00000
86 -10.0607 2.00000
87 -9.9969 2.00000
88 -9.9358 2.00000
89 -9.9102 2.00000
90 -9.8671 2.00000
91 -9.8237 2.00000
92 -9.7784 2.00000
93 -9.7485 2.00000
94 -9.7112 2.00000
95 -9.6744 2.00000
96 -9.6476 2.00000
97 -9.6062 2.00000
98 -9.5787 2.00000
99 -9.5708 2.00000
100 -9.5225 2.00000
101 -9.4544 2.00000
102 -9.4444 2.00000
103 -9.4039 2.00000
104 -9.3635 2.00000
105 -9.2738 2.00000
106 -9.2206 2.00000
107 -9.1759 2.00000
108 -9.1639 2.00000
109 -9.1421 2.00000
110 -9.0884 2.00000
111 -9.0366 2.00000
112 -8.9996 2.00000
113 -8.9414 2.00000
114 -8.9279 2.00000
115 -8.8691 2.00000
116 -8.8426 2.00000
117 -8.8127 2.00000
118 -8.7483 2.00000
119 -8.7151 2.00000
120 -8.6843 2.00000
121 -8.6221 2.00000
122 -8.5881 2.00000
123 -8.5497 2.00000
124 -8.5371 2.00000
125 -8.4983 2.00000
126 -8.4914 2.00000
127 -8.4133 2.00000
128 -8.4075 2.00000
129 -8.3996 2.00000
130 -8.3518 2.00000
131 -8.2983 2.00000
132 -8.2749 2.00000
133 -8.2323 2.00000
134 -8.1843 2.00000
135 -8.1618 2.00000
136 -8.1212 2.00000
137 -8.0900 2.00000
138 -8.0552 2.00000
139 -8.0130 2.00000
140 -7.9712 2.00000
141 -7.9497 2.00000
142 -7.9229 2.00000
143 -7.9152 2.00000
144 -7.8812 2.00000
145 -7.8202 2.00000
146 -7.7861 2.00000
147 -7.7698 2.00000
148 -7.7211 2.00000
149 -7.6627 2.00000
150 -7.6329 2.00000
151 -7.5468 2.00000
152 -7.5100 2.00000
153 -7.4764 2.00000
154 -7.4524 2.00000
155 -7.4070 2.00000
156 -7.3311 2.00000
157 -7.3082 2.00000
158 -7.3048 2.00000
159 -7.2788 2.00000
160 -7.2061 2.00000
161 -7.1945 2.00000
162 -7.1544 2.00000
163 -7.1309 2.00000
164 -7.1291 2.00000
165 -7.1111 2.00000
166 -7.0732 2.00000
167 -7.0565 2.00000
168 -7.0376 2.00000
169 -7.0097 2.00000
170 -6.9776 2.00000
171 -6.9446 2.00000
172 -6.9417 2.00000
173 -6.9024 2.00000
174 -6.8640 2.00000
175 -6.8515 2.00000
176 -6.8346 2.00000
177 -6.8256 2.00000
178 -6.8243 2.00000
179 -6.7568 2.00000
180 -6.7176 2.00000
181 -6.6639 2.00000
182 -6.6084 2.00000
183 -6.5845 2.00000
184 -6.5574 2.00000
185 -6.5378 2.00000
186 -6.5096 2.00000
187 -6.4666 2.00000
188 -6.4299 2.00000
189 -6.4171 2.00000
190 -6.3845 2.00000
191 -6.3659 2.00000
192 -6.3262 2.00000
193 -6.2647 2.00000
194 -6.2365 2.00000
195 -6.2329 2.00000
196 -6.1831 2.00000
197 -6.1638 2.00000
198 -6.1176 2.00000
199 -6.0857 2.00000
200 -6.0580 2.00000
201 -6.0541 2.00000
202 -6.0074 2.00000
203 -5.9922 2.00000
204 -5.9516 2.00000
205 -5.9473 2.00000
206 -5.9138 2.00000
207 -5.8720 2.00000
208 -5.8625 2.00000
209 -5.8290 2.00000
210 -5.7934 2.00000
211 -5.7149 2.00000
212 -5.6936 2.00000
213 -5.6764 2.00000
214 -5.6402 2.00000
215 -5.5790 2.00000
216 -5.5677 2.00000
217 -5.5569 2.00000
218 -5.5108 2.00000
219 -5.4399 2.00000
220 -5.4282 2.00000
221 -5.3735 2.00000
222 -5.3408 2.00000
223 -5.2893 2.00000
224 -5.2361 2.00000
225 -5.1343 2.00000
226 -5.0071 2.00000
227 -4.9488 2.00000
228 -4.9402 2.00000
229 -4.8979 2.00000
230 -4.7910 2.00000
231 -4.7592 2.00000
232 -4.7429 2.00000
233 -4.7193 2.00000
234 -4.5848 2.00000
235 -4.5441 2.00000
236 -4.5321 2.00000
237 -4.4783 2.00000
238 -4.4710 2.00000
239 -4.4625 2.00000
240 -4.4087 2.00000
241 -4.3785 2.00000
242 -4.3705 2.00000
243 -4.3342 2.00000
244 -4.2755 2.00000
245 -4.2077 2.00000
246 -4.1943 2.00000
247 -4.1730 2.00000
248 -4.1518 2.00000
249 -4.1095 2.00000
250 -4.0435 2.00000
251 -4.0146 2.00000
252 -3.9277 2.00000
253 -3.8677 2.00000
254 -3.7883 2.00000
255 -3.7294 2.00000
256 -3.7086 2.00000
257 -3.6950 2.00000
258 -3.6649 2.00000
259 -3.5465 2.00000
260 -3.4790 2.00000
261 -3.3271 2.00000
262 -3.3116 2.00000
263 -3.2490 2.00000
264 -3.1622 2.00000
265 -3.0896 2.00000
266 -3.0334 2.00000
267 -3.0094 2.00000
268 -2.8761 2.00000
269 -2.8558 2.00000
270 -2.7887 2.00000
271 -2.7636 2.00000
272 -2.7150 2.00002
273 -2.6909 2.00004
274 -2.6613 2.00010
275 -2.6526 2.00013
276 -2.6143 2.00037
277 -2.5730 2.00106
278 -2.5273 2.00302
279 -2.4509 2.01324
280 -2.4415 2.01546
281 -2.4193 2.02184
282 -2.4101 2.02494
283 -2.3633 2.04437
284 -2.3434 2.05353
285 -2.3178 2.06414
286 -2.1942 1.96611
287 -2.1309 1.69130
288 -2.0933 1.43768
289 -2.0431 1.03057
290 -2.0159 0.80206
291 -1.9781 0.50665
292 -1.9205 0.16480
293 -1.7662 -0.06585
294 -1.6837 -0.03051
295 -1.6468 -0.01799
296 -1.5646 -0.00399
297 -1.4978 -0.00087
298 -1.4293 -0.00014
299 -1.3659 -0.00002
300 -1.3108 -0.00000
301 -1.2958 -0.00000
302 -1.1964 -0.00000
303 -1.1430 -0.00000
304 -1.0641 -0.00000
305 -1.0341 -0.00000
306 -0.9823 -0.00000
307 -0.9454 -0.00000
308 -0.8357 -0.00000
309 -0.7942 -0.00000
310 -0.7743 -0.00000
311 -0.7258 -0.00000
312 -0.6680 -0.00000
313 -0.6184 -0.00000
314 -0.6032 -0.00000
315 -0.5047 -0.00000
316 -0.4405 -0.00000
317 -0.4178 -0.00000
318 -0.3806 -0.00000
319 -0.3048 -0.00000
320 -0.2852 -0.00000
321 -0.2361 -0.00000
322 -0.1793 -0.00000
323 -0.1511 -0.00000
324 -0.0916 -0.00000
325 -0.0428 -0.00000
326 0.0215 -0.00000
327 0.0708 -0.00000
328 0.1058 -0.00000
329 0.1226 -0.00000
330 0.1701 -0.00000
331 0.2601 -0.00000
332 0.2946 -0.00000
333 0.3344 -0.00000
334 0.3547 -0.00000
335 0.3831 -0.00000
336 0.4131 -0.00000
337 0.4738 -0.00000
338 0.5008 -0.00000
339 0.5540 -0.00000
340 0.5771 -0.00000
341 0.6167 -0.00000
342 0.6652 -0.00000
343 0.6745 -0.00000
344 0.7267 -0.00000
345 0.7445 -0.00000
346 0.7806 -0.00000
347 0.7888 -0.00000
348 0.8596 -0.00000
349 0.8863 -0.00000
350 0.9543 -0.00000
351 0.9595 -0.00000
352 0.9754 -0.00000
353 1.0187 -0.00000
354 1.0709 -0.00000
355 1.1228 -0.00000
356 1.1508 -0.00000
357 1.1692 -0.00000
358 1.2189 -0.00000
359 1.2902 -0.00000
360 1.3227 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2829 2.00000
2 -23.8270 2.00000
3 -23.6855 2.00000
4 -23.6697 2.00000
5 -23.5758 2.00000
6 -23.5611 2.00000
7 -23.4093 2.00000
8 -23.2898 2.00000
9 -23.2676 2.00000
10 -23.1974 2.00000
11 -23.1529 2.00000
12 -23.0805 2.00000
13 -23.0080 2.00000
14 -22.8973 2.00000
15 -22.8364 2.00000
16 -22.6599 2.00000
17 -22.5175 2.00000
18 -22.4076 2.00000
19 -22.2627 2.00000
20 -22.2178 2.00000
21 -22.1926 2.00000
22 -22.0404 2.00000
23 -21.9510 2.00000
24 -21.9412 2.00000
25 -21.9210 2.00000
26 -21.8021 2.00000
27 -21.7184 2.00000
28 -21.6201 2.00000
29 -21.5366 2.00000
30 -21.4198 2.00000
31 -21.4059 2.00000
32 -21.3920 2.00000
33 -21.3727 2.00000
34 -21.1091 2.00000
35 -21.0101 2.00000
36 -20.8369 2.00000
37 -20.7846 2.00000
38 -17.0516 2.00000
39 -14.9815 2.00000
40 -14.4333 2.00000
41 -13.1937 2.00000
42 -13.0514 2.00000
43 -12.9547 2.00000
44 -12.8859 2.00000
45 -12.8310 2.00000
46 -12.6591 2.00000
47 -12.5854 2.00000
48 -12.4883 2.00000
49 -12.3883 2.00000
50 -12.2683 2.00000
51 -12.2028 2.00000
52 -12.1615 2.00000
53 -12.0558 2.00000
54 -12.0361 2.00000
55 -11.9628 2.00000
56 -11.8167 2.00000
57 -11.7627 2.00000
58 -11.7437 2.00000
59 -11.6663 2.00000
60 -11.6338 2.00000
61 -11.5620 2.00000
62 -11.5159 2.00000
63 -11.4632 2.00000
64 -11.4068 2.00000
65 -11.3506 2.00000
66 -11.2955 2.00000
67 -11.2567 2.00000
68 -11.2210 2.00000
69 -11.1578 2.00000
70 -11.1453 2.00000
71 -11.0920 2.00000
72 -10.9877 2.00000
73 -10.8465 2.00000
74 -10.6788 2.00000
75 -10.6286 2.00000
76 -10.5876 2.00000
77 -10.4998 2.00000
78 -10.4610 2.00000
79 -10.4345 2.00000
80 -10.3910 2.00000
81 -10.2465 2.00000
82 -10.2096 2.00000
83 -10.1924 2.00000
84 -10.1560 2.00000
85 -10.1212 2.00000
86 -10.0649 2.00000
87 -10.0312 2.00000
88 -9.9599 2.00000
89 -9.9302 2.00000
90 -9.9046 2.00000
91 -9.8701 2.00000
92 -9.8227 2.00000
93 -9.7969 2.00000
94 -9.7466 2.00000
95 -9.7124 2.00000
96 -9.6734 2.00000
97 -9.6312 2.00000
98 -9.5906 2.00000
99 -9.5556 2.00000
100 -9.5164 2.00000
101 -9.4957 2.00000
102 -9.4726 2.00000
103 -9.4099 2.00000
104 -9.3350 2.00000
105 -9.2846 2.00000
106 -9.2503 2.00000
107 -9.1898 2.00000
108 -9.1581 2.00000
109 -9.1141 2.00000
110 -9.0802 2.00000
111 -9.0462 2.00000
112 -9.0263 2.00000
113 -8.9801 2.00000
114 -8.9160 2.00000
115 -8.8938 2.00000
116 -8.8458 2.00000
117 -8.7748 2.00000
118 -8.7235 2.00000
119 -8.6888 2.00000
120 -8.6752 2.00000
121 -8.6169 2.00000
122 -8.5901 2.00000
123 -8.5545 2.00000
124 -8.5315 2.00000
125 -8.4800 2.00000
126 -8.4242 2.00000
127 -8.4016 2.00000
128 -8.3673 2.00000
129 -8.3491 2.00000
130 -8.2929 2.00000
131 -8.2717 2.00000
132 -8.2298 2.00000
133 -8.1526 2.00000
134 -8.1330 2.00000
135 -8.1096 2.00000
136 -8.0982 2.00000
137 -8.0586 2.00000
138 -8.0314 2.00000
139 -7.9890 2.00000
140 -7.9758 2.00000
141 -7.9509 2.00000
142 -7.8956 2.00000
143 -7.8587 2.00000
144 -7.8294 2.00000
145 -7.7926 2.00000
146 -7.7476 2.00000
147 -7.7229 2.00000
148 -7.6848 2.00000
149 -7.6389 2.00000
150 -7.5781 2.00000
151 -7.5480 2.00000
152 -7.5286 2.00000
153 -7.4656 2.00000
154 -7.4523 2.00000
155 -7.4096 2.00000
156 -7.3621 2.00000
157 -7.3370 2.00000
158 -7.3207 2.00000
159 -7.2965 2.00000
160 -7.2622 2.00000
161 -7.2401 2.00000
162 -7.2016 2.00000
163 -7.1834 2.00000
164 -7.1606 2.00000
165 -7.1256 2.00000
166 -7.0951 2.00000
167 -7.0847 2.00000
168 -7.0561 2.00000
169 -7.0165 2.00000
170 -6.9833 2.00000
171 -6.9477 2.00000
172 -6.9104 2.00000
173 -6.8891 2.00000
174 -6.8548 2.00000
175 -6.8506 2.00000
176 -6.8345 2.00000
177 -6.8254 2.00000
178 -6.8208 2.00000
179 -6.7774 2.00000
180 -6.7591 2.00000
181 -6.7170 2.00000
182 -6.6885 2.00000
183 -6.6331 2.00000
184 -6.5977 2.00000
185 -6.5590 2.00000
186 -6.5390 2.00000
187 -6.5071 2.00000
188 -6.4921 2.00000
189 -6.4562 2.00000
190 -6.4243 2.00000
191 -6.3872 2.00000
192 -6.3731 2.00000
193 -6.3241 2.00000
194 -6.2748 2.00000
195 -6.2310 2.00000
196 -6.2118 2.00000
197 -6.1776 2.00000
198 -6.1484 2.00000
199 -6.1168 2.00000
200 -6.0821 2.00000
201 -6.0404 2.00000
202 -6.0061 2.00000
203 -5.9676 2.00000
204 -5.9384 2.00000
205 -5.9103 2.00000
206 -5.8828 2.00000
207 -5.8412 2.00000
208 -5.8258 2.00000
209 -5.7822 2.00000
210 -5.7588 2.00000
211 -5.7066 2.00000
212 -5.6470 2.00000
213 -5.6162 2.00000
214 -5.5916 2.00000
215 -5.5723 2.00000
216 -5.5486 2.00000
217 -5.5074 2.00000
218 -5.4647 2.00000
219 -5.4369 2.00000
220 -5.3912 2.00000
221 -5.3371 2.00000
222 -5.2845 2.00000
223 -5.1996 2.00000
224 -5.1517 2.00000
225 -5.0937 2.00000
226 -5.0559 2.00000
227 -5.0150 2.00000
228 -4.9873 2.00000
229 -4.9451 2.00000
230 -4.9127 2.00000
231 -4.8770 2.00000
232 -4.8305 2.00000
233 -4.8067 2.00000
234 -4.7129 2.00000
235 -4.6804 2.00000
236 -4.6711 2.00000
237 -4.6251 2.00000
238 -4.5852 2.00000
239 -4.5201 2.00000
240 -4.4990 2.00000
241 -4.4414 2.00000
242 -4.3604 2.00000
243 -4.2814 2.00000
244 -4.2262 2.00000
245 -4.1477 2.00000
246 -4.1308 2.00000
247 -4.0143 2.00000
248 -4.0012 2.00000
249 -3.9619 2.00000
250 -3.9155 2.00000
251 -3.8712 2.00000
252 -3.8379 2.00000
253 -3.7926 2.00000
254 -3.7731 2.00000
255 -3.7001 2.00000
256 -3.6532 2.00000
257 -3.5907 2.00000
258 -3.5172 2.00000
259 -3.4825 2.00000
260 -3.4321 2.00000
261 -3.3755 2.00000
262 -3.3130 2.00000
263 -3.2617 2.00000
264 -3.2210 2.00000
265 -3.1860 2.00000
266 -3.0737 2.00000
267 -2.9534 2.00000
268 -2.9274 2.00000
269 -2.9015 2.00000
270 -2.8614 2.00000
271 -2.8251 2.00000
272 -2.7624 2.00000
273 -2.7209 2.00002
274 -2.6419 2.00017
275 -2.6159 2.00036
276 -2.5737 2.00104
277 -2.5157 2.00387
278 -2.5040 2.00492
279 -2.4832 2.00741
280 -2.4416 2.01544
281 -2.4039 2.02717
282 -2.3496 2.05067
283 -2.3247 2.06154
284 -2.2659 2.06793
285 -2.2354 2.04578
286 -2.2113 2.00741
287 -2.1885 1.94941
288 -2.1380 1.73197
289 -2.0943 1.44556
290 -2.0077 0.73492
291 -1.9163 0.14602
292 -1.8397 -0.04996
293 -1.8034 -0.07027
294 -1.7627 -0.06471
295 -1.6810 -0.02947
296 -1.6308 -0.01386
297 -1.5748 -0.00491
298 -1.4828 -0.00060
299 -1.4358 -0.00017
300 -1.3975 -0.00006
301 -1.3175 -0.00000
302 -1.2330 -0.00000
303 -1.1795 -0.00000
304 -1.0674 -0.00000
305 -1.0221 -0.00000
306 -0.9670 -0.00000
307 -0.9050 -0.00000
308 -0.8394 -0.00000
309 -0.8157 -0.00000
310 -0.7859 -0.00000
311 -0.7109 -0.00000
312 -0.6623 -0.00000
313 -0.5470 -0.00000
314 -0.5296 -0.00000
315 -0.4897 -0.00000
316 -0.4408 -0.00000
317 -0.3662 -0.00000
318 -0.3171 -0.00000
319 -0.2678 -0.00000
320 -0.2377 -0.00000
321 -0.1672 -0.00000
322 -0.1152 -0.00000
323 -0.1033 -0.00000
324 -0.0508 -0.00000
325 -0.0118 -0.00000
326 0.0401 -0.00000
327 0.0769 -0.00000
328 0.0843 -0.00000
329 0.1426 -0.00000
330 0.1807 -0.00000
331 0.2067 -0.00000
332 0.2663 -0.00000
333 0.2997 -0.00000
334 0.3564 -0.00000
335 0.3868 -0.00000
336 0.4445 -0.00000
337 0.4703 -0.00000
338 0.5134 -0.00000
339 0.5303 -0.00000
340 0.5695 -0.00000
341 0.6200 -0.00000
342 0.6601 -0.00000
343 0.7013 -0.00000
344 0.7284 -0.00000
345 0.7578 -0.00000
346 0.7923 -0.00000
347 0.8199 -0.00000
348 0.9287 -0.00000
349 0.9531 -0.00000
350 0.9889 -0.00000
351 1.0044 -0.00000
352 1.0383 -0.00000
353 1.0557 -0.00000
354 1.0781 -0.00000
355 1.1173 -0.00000
356 1.1371 -0.00000
357 1.1961 -0.00000
358 1.2012 -0.00000
359 1.2434 -0.00000
360 1.2802 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2831 2.00000
2 -23.8273 2.00000
3 -23.6930 2.00000
4 -23.6666 2.00000
5 -23.5731 2.00000
6 -23.5484 2.00000
7 -23.4131 2.00000
8 -23.3064 2.00000
9 -23.2622 2.00000
10 -23.2033 2.00000
11 -23.1457 2.00000
12 -23.0795 2.00000
13 -23.0081 2.00000
14 -22.8920 2.00000
15 -22.8391 2.00000
16 -22.6618 2.00000
17 -22.5176 2.00000
18 -22.4039 2.00000
19 -22.2575 2.00000
20 -22.2234 2.00000
21 -22.1961 2.00000
22 -22.0425 2.00000
23 -21.9479 2.00000
24 -21.9409 2.00000
25 -21.9215 2.00000
26 -21.8021 2.00000
27 -21.7135 2.00000
28 -21.6202 2.00000
29 -21.5415 2.00000
30 -21.4191 2.00000
31 -21.4059 2.00000
32 -21.3918 2.00000
33 -21.3727 2.00000
34 -21.1091 2.00000
35 -21.0101 2.00000
36 -20.8369 2.00000
37 -20.7847 2.00000
38 -17.0516 2.00000
39 -14.9815 2.00000
40 -14.4333 2.00000
41 -13.2547 2.00000
42 -13.1315 2.00000
43 -12.9533 2.00000
44 -12.7402 2.00000
45 -12.6162 2.00000
46 -12.5527 2.00000
47 -12.5456 2.00000
48 -12.4677 2.00000
49 -12.4252 2.00000
50 -12.3853 2.00000
51 -12.3187 2.00000
52 -12.2791 2.00000
53 -12.2095 2.00000
54 -12.1100 2.00000
55 -11.9268 2.00000
56 -11.8053 2.00000
57 -11.7911 2.00000
58 -11.7262 2.00000
59 -11.6844 2.00000
60 -11.6211 2.00000
61 -11.6086 2.00000
62 -11.4657 2.00000
63 -11.4438 2.00000
64 -11.3841 2.00000
65 -11.3134 2.00000
66 -11.2936 2.00000
67 -11.2115 2.00000
68 -11.1669 2.00000
69 -11.1301 2.00000
70 -11.0946 2.00000
71 -11.0398 2.00000
72 -10.9571 2.00000
73 -10.9354 2.00000
74 -10.7192 2.00000
75 -10.6611 2.00000
76 -10.5719 2.00000
77 -10.5006 2.00000
78 -10.4731 2.00000
79 -10.4636 2.00000
80 -10.3792 2.00000
81 -10.3178 2.00000
82 -10.2704 2.00000
83 -10.2107 2.00000
84 -10.1641 2.00000
85 -10.0871 2.00000
86 -10.0632 2.00000
87 -10.0258 2.00000
88 -9.9486 2.00000
89 -9.9236 2.00000
90 -9.8673 2.00000
91 -9.8448 2.00000
92 -9.7626 2.00000
93 -9.7462 2.00000
94 -9.7144 2.00000
95 -9.6860 2.00000
96 -9.6527 2.00000
97 -9.6075 2.00000
98 -9.5727 2.00000
99 -9.5312 2.00000
100 -9.4966 2.00000
101 -9.4720 2.00000
102 -9.4161 2.00000
103 -9.3939 2.00000
104 -9.3512 2.00000
105 -9.3035 2.00000
106 -9.1966 2.00000
107 -9.1584 2.00000
108 -9.1487 2.00000
109 -9.1123 2.00000
110 -9.0877 2.00000
111 -9.0383 2.00000
112 -9.0121 2.00000
113 -8.9702 2.00000
114 -8.9245 2.00000
115 -8.8731 2.00000
116 -8.8394 2.00000
117 -8.8104 2.00000
118 -8.7394 2.00000
119 -8.7098 2.00000
120 -8.6770 2.00000
121 -8.6152 2.00000
122 -8.5825 2.00000
123 -8.5674 2.00000
124 -8.5360 2.00000
125 -8.5179 2.00000
126 -8.4700 2.00000
127 -8.4485 2.00000
128 -8.4108 2.00000
129 -8.3909 2.00000
130 -8.3685 2.00000
131 -8.3167 2.00000
132 -8.2713 2.00000
133 -8.2205 2.00000
134 -8.2000 2.00000
135 -8.1569 2.00000
136 -8.1246 2.00000
137 -8.0844 2.00000
138 -8.0616 2.00000
139 -8.0047 2.00000
140 -7.9918 2.00000
141 -7.9640 2.00000
142 -7.9507 2.00000
143 -7.8874 2.00000
144 -7.8348 2.00000
145 -7.8273 2.00000
146 -7.7840 2.00000
147 -7.7678 2.00000
148 -7.7030 2.00000
149 -7.6498 2.00000
150 -7.6331 2.00000
151 -7.5786 2.00000
152 -7.5107 2.00000
153 -7.4712 2.00000
154 -7.4429 2.00000
155 -7.4038 2.00000
156 -7.3340 2.00000
157 -7.3085 2.00000
158 -7.2957 2.00000
159 -7.2651 2.00000
160 -7.2259 2.00000
161 -7.1875 2.00000
162 -7.1572 2.00000
163 -7.1369 2.00000
164 -7.1319 2.00000
165 -7.0982 2.00000
166 -7.0862 2.00000
167 -7.0479 2.00000
168 -7.0398 2.00000
169 -7.0095 2.00000
170 -6.9631 2.00000
171 -6.9444 2.00000
172 -6.9199 2.00000
173 -6.8938 2.00000
174 -6.8607 2.00000
175 -6.8516 2.00000
176 -6.8346 2.00000
177 -6.8254 2.00000
178 -6.8105 2.00000
179 -6.7608 2.00000
180 -6.7272 2.00000
181 -6.6791 2.00000
182 -6.6308 2.00000
183 -6.5997 2.00000
184 -6.5757 2.00000
185 -6.5372 2.00000
186 -6.5111 2.00000
187 -6.4909 2.00000
188 -6.4633 2.00000
189 -6.4064 2.00000
190 -6.3832 2.00000
191 -6.3596 2.00000
192 -6.3038 2.00000
193 -6.2722 2.00000
194 -6.2651 2.00000
195 -6.2073 2.00000
196 -6.1831 2.00000
197 -6.1804 2.00000
198 -6.1369 2.00000
199 -6.1032 2.00000
200 -6.0713 2.00000
201 -6.0521 2.00000
202 -6.0033 2.00000
203 -5.9894 2.00000
204 -5.9702 2.00000
205 -5.9462 2.00000
206 -5.9134 2.00000
207 -5.8920 2.00000
208 -5.8443 2.00000
209 -5.8198 2.00000
210 -5.7867 2.00000
211 -5.7152 2.00000
212 -5.6994 2.00000
213 -5.6523 2.00000
214 -5.6336 2.00000
215 -5.5957 2.00000
216 -5.5692 2.00000
217 -5.5508 2.00000
218 -5.5258 2.00000
219 -5.4778 2.00000
220 -5.4347 2.00000
221 -5.4177 2.00000
222 -5.3375 2.00000
223 -5.2045 2.00000
224 -5.0967 2.00000
225 -5.0275 2.00000
226 -4.9523 2.00000
227 -4.9264 2.00000
228 -4.8763 2.00000
229 -4.8499 2.00000
230 -4.7775 2.00000
231 -4.7362 2.00000
232 -4.7112 2.00000
233 -4.6903 2.00000
234 -4.6550 2.00000
235 -4.5805 2.00000
236 -4.5540 2.00000
237 -4.5190 2.00000
238 -4.5134 2.00000
239 -4.4733 2.00000
240 -4.4533 2.00000
241 -4.4162 2.00000
242 -4.3722 2.00000
243 -4.3485 2.00000
244 -4.2844 2.00000
245 -4.2670 2.00000
246 -4.2402 2.00000
247 -4.1822 2.00000
248 -4.1673 2.00000
249 -4.1372 2.00000
250 -4.0918 2.00000
251 -4.0505 2.00000
252 -4.0055 2.00000
253 -3.9394 2.00000
254 -3.8515 2.00000
255 -3.7194 2.00000
256 -3.6794 2.00000
257 -3.5779 2.00000
258 -3.5079 2.00000
259 -3.4825 2.00000
260 -3.4682 2.00000
261 -3.3463 2.00000
262 -3.3169 2.00000
263 -3.2647 2.00000
264 -3.2057 2.00000
265 -3.1523 2.00000
266 -3.0057 2.00000
267 -2.9338 2.00000
268 -2.8899 2.00000
269 -2.8351 2.00000
270 -2.7873 2.00000
271 -2.7616 2.00000
272 -2.7074 2.00002
273 -2.6840 2.00005
274 -2.6475 2.00015
275 -2.6069 2.00045
276 -2.5919 2.00066
277 -2.5359 2.00250
278 -2.5171 2.00376
279 -2.4900 2.00650
280 -2.4832 2.00741
281 -2.4400 2.01586
282 -2.4238 2.02040
283 -2.3802 2.03676
284 -2.3514 2.04985
285 -2.3282 2.06014
286 -2.3018 2.06885
287 -2.2799 2.07075
288 -2.1732 1.89696
289 -2.1359 1.72050
290 -1.8757 0.01062
291 -1.8142 -0.06752
292 -1.7335 -0.05264
293 -1.7251 -0.04876
294 -1.6625 -0.02278
295 -1.6059 -0.00896
296 -1.5500 -0.00292
297 -1.5160 -0.00135
298 -1.4124 -0.00009
299 -1.3976 -0.00006
300 -1.3516 -0.00001
301 -1.2438 -0.00000
302 -1.2047 -0.00000
303 -1.1282 -0.00000
304 -1.0565 -0.00000
305 -1.0236 -0.00000
306 -0.9338 -0.00000
307 -0.9220 -0.00000
308 -0.8720 -0.00000
309 -0.8248 -0.00000
310 -0.7905 -0.00000
311 -0.7357 -0.00000
312 -0.6944 -0.00000
313 -0.6493 -0.00000
314 -0.5957 -0.00000
315 -0.5388 -0.00000
316 -0.4793 -0.00000
317 -0.4354 -0.00000
318 -0.3980 -0.00000
319 -0.3487 -0.00000
320 -0.2803 -0.00000
321 -0.2138 -0.00000
322 -0.1846 -0.00000
323 -0.1043 -0.00000
324 -0.0627 -0.00000
325 -0.0296 -0.00000
326 -0.0084 -0.00000
327 0.0647 -0.00000
328 0.1285 -0.00000
329 0.1810 -0.00000
330 0.1930 -0.00000
331 0.2455 -0.00000
332 0.2818 -0.00000
333 0.3066 -0.00000
334 0.3353 -0.00000
335 0.3685 -0.00000
336 0.3913 -0.00000
337 0.4164 -0.00000
338 0.4550 -0.00000
339 0.4897 -0.00000
340 0.5525 -0.00000
341 0.5790 -0.00000
342 0.6193 -0.00000
343 0.6667 -0.00000
344 0.7094 -0.00000
345 0.7499 -0.00000
346 0.8083 -0.00000
347 0.8594 -0.00000
348 0.8758 -0.00000
349 0.9433 -0.00000
350 0.9687 -0.00000
351 0.9986 -0.00000
352 1.0240 -0.00000
353 1.0576 -0.00000
354 1.1032 -0.00000
355 1.1305 -0.00000
356 1.1781 -0.00000
357 1.1967 -0.00000
358 1.2255 -0.00000
359 1.2632 -0.00000
360 1.2959 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2829 2.00000
2 -23.8269 2.00000
3 -23.6862 2.00000
4 -23.6689 2.00000
5 -23.5777 2.00000
6 -23.5596 2.00000
7 -23.4065 2.00000
8 -23.2942 2.00000
9 -23.2651 2.00000
10 -23.2055 2.00000
11 -23.1393 2.00000
12 -23.0869 2.00000
13 -23.0096 2.00000
14 -22.8916 2.00000
15 -22.8396 2.00000
16 -22.6601 2.00000
17 -22.5175 2.00000
18 -22.4077 2.00000
19 -22.2618 2.00000
20 -22.2180 2.00000
21 -22.1936 2.00000
22 -22.0396 2.00000
23 -21.9509 2.00000
24 -21.9413 2.00000
25 -21.9214 2.00000
26 -21.8019 2.00000
27 -21.7184 2.00000
28 -21.6201 2.00000
29 -21.5366 2.00000
30 -21.4198 2.00000
31 -21.4060 2.00000
32 -21.3918 2.00000
33 -21.3727 2.00000
34 -21.1091 2.00000
35 -21.0101 2.00000
36 -20.8369 2.00000
37 -20.7846 2.00000
38 -17.0516 2.00000
39 -14.9815 2.00000
40 -14.4333 2.00000
41 -13.1827 2.00000
42 -13.0739 2.00000
43 -12.9675 2.00000
44 -12.8867 2.00000
45 -12.7539 2.00000
46 -12.6980 2.00000
47 -12.6168 2.00000
48 -12.5030 2.00000
49 -12.3410 2.00000
50 -12.2620 2.00000
51 -12.2117 2.00000
52 -12.1670 2.00000
53 -12.0875 2.00000
54 -11.9899 2.00000
55 -11.9555 2.00000
56 -11.8383 2.00000
57 -11.7738 2.00000
58 -11.6969 2.00000
59 -11.6706 2.00000
60 -11.6411 2.00000
61 -11.5770 2.00000
62 -11.5373 2.00000
63 -11.4851 2.00000
64 -11.4348 2.00000
65 -11.3830 2.00000
66 -11.3522 2.00000
67 -11.2265 2.00000
68 -11.1827 2.00000
69 -11.1610 2.00000
70 -11.1137 2.00000
71 -10.9849 2.00000
72 -10.9109 2.00000
73 -10.8608 2.00000
74 -10.7973 2.00000
75 -10.6189 2.00000
76 -10.5865 2.00000
77 -10.4940 2.00000
78 -10.4733 2.00000
79 -10.4034 2.00000
80 -10.3806 2.00000
81 -10.2806 2.00000
82 -10.2481 2.00000
83 -10.1895 2.00000
84 -10.1550 2.00000
85 -10.1140 2.00000
86 -10.0816 2.00000
87 -10.0486 2.00000
88 -9.9652 2.00000
89 -9.9295 2.00000
90 -9.9133 2.00000
91 -9.8805 2.00000
92 -9.8039 2.00000
93 -9.7921 2.00000
94 -9.7436 2.00000
95 -9.6985 2.00000
96 -9.6719 2.00000
97 -9.6230 2.00000
98 -9.5804 2.00000
99 -9.5719 2.00000
100 -9.5214 2.00000
101 -9.4932 2.00000
102 -9.4328 2.00000
103 -9.3985 2.00000
104 -9.3740 2.00000
105 -9.2830 2.00000
106 -9.2247 2.00000
107 -9.1908 2.00000
108 -9.1649 2.00000
109 -9.1231 2.00000
110 -9.0685 2.00000
111 -9.0272 2.00000
112 -9.0134 2.00000
113 -8.9772 2.00000
114 -8.9488 2.00000
115 -8.8979 2.00000
116 -8.8463 2.00000
117 -8.7553 2.00000
118 -8.7424 2.00000
119 -8.7010 2.00000
120 -8.6390 2.00000
121 -8.6183 2.00000
122 -8.5826 2.00000
123 -8.5441 2.00000
124 -8.5106 2.00000
125 -8.4711 2.00000
126 -8.4475 2.00000
127 -8.4056 2.00000
128 -8.3899 2.00000
129 -8.3513 2.00000
130 -8.3147 2.00000
131 -8.2696 2.00000
132 -8.2408 2.00000
133 -8.1697 2.00000
134 -8.1425 2.00000
135 -8.1164 2.00000
136 -8.0953 2.00000
137 -8.0426 2.00000
138 -8.0335 2.00000
139 -7.9962 2.00000
140 -7.9710 2.00000
141 -7.9334 2.00000
142 -7.9064 2.00000
143 -7.8644 2.00000
144 -7.8079 2.00000
145 -7.7842 2.00000
146 -7.7646 2.00000
147 -7.7055 2.00000
148 -7.6589 2.00000
149 -7.6227 2.00000
150 -7.5736 2.00000
151 -7.5698 2.00000
152 -7.5168 2.00000
153 -7.4850 2.00000
154 -7.4515 2.00000
155 -7.4004 2.00000
156 -7.3864 2.00000
157 -7.3418 2.00000
158 -7.3223 2.00000
159 -7.2931 2.00000
160 -7.2680 2.00000
161 -7.2545 2.00000
162 -7.1870 2.00000
163 -7.1825 2.00000
164 -7.1546 2.00000
165 -7.1131 2.00000
166 -7.0904 2.00000
167 -7.0661 2.00000
168 -7.0316 2.00000
169 -7.0007 2.00000
170 -6.9773 2.00000
171 -6.9561 2.00000
172 -6.9323 2.00000
173 -6.9092 2.00000
174 -6.8573 2.00000
175 -6.8515 2.00000
176 -6.8347 2.00000
177 -6.8259 2.00000
178 -6.8246 2.00000
179 -6.7823 2.00000
180 -6.7523 2.00000
181 -6.7304 2.00000
182 -6.6861 2.00000
183 -6.6679 2.00000
184 -6.6306 2.00000
185 -6.5760 2.00000
186 -6.5335 2.00000
187 -6.5149 2.00000
188 -6.4705 2.00000
189 -6.4605 2.00000
190 -6.4186 2.00000
191 -6.3965 2.00000
192 -6.3630 2.00000
193 -6.2993 2.00000
194 -6.2812 2.00000
195 -6.2341 2.00000
196 -6.2062 2.00000
197 -6.1664 2.00000
198 -6.1513 2.00000
199 -6.1153 2.00000
200 -6.0815 2.00000
201 -6.0470 2.00000
202 -6.0256 2.00000
203 -5.9708 2.00000
204 -5.9549 2.00000
205 -5.8961 2.00000
206 -5.8872 2.00000
207 -5.8587 2.00000
208 -5.8065 2.00000
209 -5.7926 2.00000
210 -5.7549 2.00000
211 -5.7229 2.00000
212 -5.6910 2.00000
213 -5.6209 2.00000
214 -5.5909 2.00000
215 -5.5685 2.00000
216 -5.5421 2.00000
217 -5.5074 2.00000
218 -5.4788 2.00000
219 -5.4285 2.00000
220 -5.4102 2.00000
221 -5.3192 2.00000
222 -5.2299 2.00000
223 -5.1692 2.00000
224 -5.1253 2.00000
225 -5.1196 2.00000
226 -5.0169 2.00000
227 -4.9738 2.00000
228 -4.9466 2.00000
229 -4.9259 2.00000
230 -4.8938 2.00000
231 -4.8279 2.00000
232 -4.7910 2.00000
233 -4.7719 2.00000
234 -4.7439 2.00000
235 -4.6957 2.00000
236 -4.6439 2.00000
237 -4.6046 2.00000
238 -4.5548 2.00000
239 -4.5304 2.00000
240 -4.4319 2.00000
241 -4.3963 2.00000
242 -4.3761 2.00000
243 -4.3502 2.00000
244 -4.2525 2.00000
245 -4.2075 2.00000
246 -4.1805 2.00000
247 -4.1384 2.00000
248 -4.0967 2.00000
249 -4.0534 2.00000
250 -3.9869 2.00000
251 -3.9439 2.00000
252 -3.8823 2.00000
253 -3.8150 2.00000
254 -3.7240 2.00000
255 -3.6805 2.00000
256 -3.6200 2.00000
257 -3.5381 2.00000
258 -3.4991 2.00000
259 -3.4306 2.00000
260 -3.3620 2.00000
261 -3.3426 2.00000
262 -3.2947 2.00000
263 -3.2448 2.00000
264 -3.2222 2.00000
265 -3.1879 2.00000
266 -3.0835 2.00000
267 -2.9807 2.00000
268 -2.9569 2.00000
269 -2.9117 2.00000
270 -2.8632 2.00000
271 -2.7840 2.00000
272 -2.7025 2.00003
273 -2.6937 2.00004
274 -2.6615 2.00010
275 -2.6214 2.00031
276 -2.5510 2.00178
277 -2.5439 2.00210
278 -2.5186 2.00364
279 -2.4748 2.00867
280 -2.4641 2.01052
281 -2.4113 2.02452
282 -2.3627 2.04462
283 -2.3389 2.05556
284 -2.3232 2.06213
285 -2.2661 2.06799
286 -2.2061 1.99609
287 -2.1739 1.89957
288 -2.1105 1.56157
289 -2.0857 1.37998
290 -2.0425 1.02559
291 -1.9896 0.59240
292 -1.8233 -0.06321
293 -1.7896 -0.07074
294 -1.7078 -0.04079
295 -1.6537 -0.01999
296 -1.5675 -0.00424
297 -1.4898 -0.00071
298 -1.4101 -0.00008
299 -1.3876 -0.00004
300 -1.3604 -0.00002
301 -1.3173 -0.00000
302 -1.2517 -0.00000
303 -1.1989 -0.00000
304 -1.0667 -0.00000
305 -1.0496 -0.00000
306 -0.9806 -0.00000
307 -0.9175 -0.00000
308 -0.8682 -0.00000
309 -0.8041 -0.00000
310 -0.7689 -0.00000
311 -0.7237 -0.00000
312 -0.6551 -0.00000
313 -0.5711 -0.00000
314 -0.5562 -0.00000
315 -0.4766 -0.00000
316 -0.4517 -0.00000
317 -0.4057 -0.00000
318 -0.3342 -0.00000
319 -0.3034 -0.00000
320 -0.2454 -0.00000
321 -0.2011 -0.00000
322 -0.1388 -0.00000
323 -0.1026 -0.00000
324 -0.0546 -0.00000
325 0.0211 -0.00000
326 0.0459 -0.00000
327 0.0888 -0.00000
328 0.1138 -0.00000
329 0.1734 -0.00000
330 0.2052 -0.00000
331 0.2625 -0.00000
332 0.3057 -0.00000
333 0.3384 -0.00000
334 0.3841 -0.00000
335 0.4238 -0.00000
336 0.4508 -0.00000
337 0.4876 -0.00000
338 0.5166 -0.00000
339 0.5273 -0.00000
340 0.5744 -0.00000
341 0.5922 -0.00000
342 0.6217 -0.00000
343 0.6630 -0.00000
344 0.6961 -0.00000
345 0.7067 -0.00000
346 0.7477 -0.00000
347 0.7974 -0.00000
348 0.8248 -0.00000
349 0.8779 -0.00000
350 0.9270 -0.00000
351 0.9503 -0.00000
352 0.9776 -0.00000
353 0.9876 -0.00000
354 1.0536 -0.00000
355 1.0750 -0.00000
356 1.1542 -0.00000
357 1.1639 -0.00000
358 1.2105 -0.00000
359 1.2402 -0.00000
360 1.2650 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2829 2.00000
2 -23.8269 2.00000
3 -23.6857 2.00000
4 -23.6697 2.00000
5 -23.5776 2.00000
6 -23.5593 2.00000
7 -23.4074 2.00000
8 -23.2941 2.00000
9 -23.2647 2.00000
10 -23.2029 2.00000
11 -23.1424 2.00000
12 -23.0873 2.00000
13 -23.0095 2.00000
14 -22.8887 2.00000
15 -22.8418 2.00000
16 -22.6600 2.00000
17 -22.5176 2.00000
18 -22.4074 2.00000
19 -22.2629 2.00000
20 -22.2174 2.00000
21 -22.1934 2.00000
22 -22.0397 2.00000
23 -21.9511 2.00000
24 -21.9411 2.00000
25 -21.9214 2.00000
26 -21.8019 2.00000
27 -21.7184 2.00000
28 -21.6201 2.00000
29 -21.5366 2.00000
30 -21.4198 2.00000
31 -21.4061 2.00000
32 -21.3918 2.00000
33 -21.3727 2.00000
34 -21.1091 2.00000
35 -21.0101 2.00000
36 -20.8369 2.00000
37 -20.7846 2.00000
38 -17.0516 2.00000
39 -14.9815 2.00000
40 -14.4333 2.00000
41 -13.1935 2.00000
42 -13.0325 2.00000
43 -12.9733 2.00000
44 -12.9037 2.00000
45 -12.8279 2.00000
46 -12.6686 2.00000
47 -12.5307 2.00000
48 -12.4955 2.00000
49 -12.3953 2.00000
50 -12.2691 2.00000
51 -12.2267 2.00000
52 -12.1895 2.00000
53 -12.0555 2.00000
54 -11.9728 2.00000
55 -11.9152 2.00000
56 -11.8564 2.00000
57 -11.8152 2.00000
58 -11.7291 2.00000
59 -11.6653 2.00000
60 -11.6455 2.00000
61 -11.5601 2.00000
62 -11.5197 2.00000
63 -11.4520 2.00000
64 -11.4109 2.00000
65 -11.3760 2.00000
66 -11.3478 2.00000
67 -11.2587 2.00000
68 -11.2139 2.00000
69 -11.1819 2.00000
70 -11.1293 2.00000
71 -11.0383 2.00000
72 -10.9388 2.00000
73 -10.7120 2.00000
74 -10.6875 2.00000
75 -10.6239 2.00000
76 -10.5861 2.00000
77 -10.5482 2.00000
78 -10.4692 2.00000
79 -10.4492 2.00000
80 -10.3741 2.00000
81 -10.3469 2.00000
82 -10.2731 2.00000
83 -10.2011 2.00000
84 -10.1768 2.00000
85 -10.1165 2.00000
86 -10.0887 2.00000
87 -10.0329 2.00000
88 -9.9705 2.00000
89 -9.9299 2.00000
90 -9.9031 2.00000
91 -9.8497 2.00000
92 -9.8087 2.00000
93 -9.7498 2.00000
94 -9.7298 2.00000
95 -9.6940 2.00000
96 -9.6570 2.00000
97 -9.6285 2.00000
98 -9.5805 2.00000
99 -9.5691 2.00000
100 -9.5187 2.00000
101 -9.4848 2.00000
102 -9.4546 2.00000
103 -9.4089 2.00000
104 -9.3434 2.00000
105 -9.2590 2.00000
106 -9.2381 2.00000
107 -9.2072 2.00000
108 -9.1720 2.00000
109 -9.1228 2.00000
110 -9.0867 2.00000
111 -9.0566 2.00000
112 -9.0174 2.00000
113 -8.9853 2.00000
114 -8.9185 2.00000
115 -8.8725 2.00000
116 -8.8432 2.00000
117 -8.7602 2.00000
118 -8.7393 2.00000
119 -8.7154 2.00000
120 -8.6561 2.00000
121 -8.6474 2.00000
122 -8.5951 2.00000
123 -8.5361 2.00000
124 -8.5216 2.00000
125 -8.4718 2.00000
126 -8.4363 2.00000
127 -8.4021 2.00000
128 -8.3801 2.00000
129 -8.3146 2.00000
130 -8.2868 2.00000
131 -8.2517 2.00000
132 -8.2394 2.00000
133 -8.2149 2.00000
134 -8.1511 2.00000
135 -8.1321 2.00000
136 -8.0778 2.00000
137 -8.0468 2.00000
138 -8.0204 2.00000
139 -7.9907 2.00000
140 -7.9803 2.00000
141 -7.9286 2.00000
142 -7.8947 2.00000
143 -7.8677 2.00000
144 -7.8442 2.00000
145 -7.7900 2.00000
146 -7.7648 2.00000
147 -7.6983 2.00000
148 -7.6659 2.00000
149 -7.6382 2.00000
150 -7.5819 2.00000
151 -7.5373 2.00000
152 -7.5342 2.00000
153 -7.4607 2.00000
154 -7.4253 2.00000
155 -7.3941 2.00000
156 -7.3580 2.00000
157 -7.3427 2.00000
158 -7.3267 2.00000
159 -7.2933 2.00000
160 -7.2841 2.00000
161 -7.2685 2.00000
162 -7.2244 2.00000
163 -7.1720 2.00000
164 -7.1464 2.00000
165 -7.1133 2.00000
166 -7.0939 2.00000
167 -7.0733 2.00000
168 -7.0483 2.00000
169 -7.0021 2.00000
170 -6.9869 2.00000
171 -6.9511 2.00000
172 -6.9217 2.00000
173 -6.8608 2.00000
174 -6.8512 2.00000
175 -6.8490 2.00000
176 -6.8345 2.00000
177 -6.8254 2.00000
178 -6.8127 2.00000
179 -6.7960 2.00000
180 -6.7687 2.00000
181 -6.7399 2.00000
182 -6.7024 2.00000
183 -6.6581 2.00000
184 -6.6050 2.00000
185 -6.5864 2.00000
186 -6.5481 2.00000
187 -6.5269 2.00000
188 -6.4946 2.00000
189 -6.4542 2.00000
190 -6.4241 2.00000
191 -6.3950 2.00000
192 -6.3694 2.00000
193 -6.3005 2.00000
194 -6.2632 2.00000
195 -6.2204 2.00000
196 -6.2100 2.00000
197 -6.1715 2.00000
198 -6.1313 2.00000
199 -6.1158 2.00000
200 -6.0824 2.00000
201 -6.0350 2.00000
202 -6.0023 2.00000
203 -5.9629 2.00000
204 -5.9481 2.00000
205 -5.9247 2.00000
206 -5.8913 2.00000
207 -5.8757 2.00000
208 -5.8109 2.00000
209 -5.8045 2.00000
210 -5.7628 2.00000
211 -5.7239 2.00000
212 -5.6730 2.00000
213 -5.6195 2.00000
214 -5.6038 2.00000
215 -5.5747 2.00000
216 -5.5636 2.00000
217 -5.5191 2.00000
218 -5.4727 2.00000
219 -5.4231 2.00000
220 -5.3840 2.00000
221 -5.2964 2.00000
222 -5.2391 2.00000
223 -5.1780 2.00000
224 -5.1104 2.00000
225 -5.0800 2.00000
226 -5.0026 2.00000
227 -4.9836 2.00000
228 -4.9465 2.00000
229 -4.9178 2.00000
230 -4.8790 2.00000
231 -4.8465 2.00000
232 -4.7910 2.00000
233 -4.7478 2.00000
234 -4.7322 2.00000
235 -4.6972 2.00000
236 -4.6592 2.00000
237 -4.6044 2.00000
238 -4.5632 2.00000
239 -4.5179 2.00000
240 -4.5020 2.00000
241 -4.4624 2.00000
242 -4.4028 2.00000
243 -4.3610 2.00000
244 -4.3072 2.00000
245 -4.1944 2.00000
246 -4.1738 2.00000
247 -4.1262 2.00000
248 -4.0763 2.00000
249 -4.0092 2.00000
250 -3.9621 2.00000
251 -3.9174 2.00000
252 -3.8784 2.00000
253 -3.7876 2.00000
254 -3.7476 2.00000
255 -3.6436 2.00000
256 -3.5740 2.00000
257 -3.5453 2.00000
258 -3.5081 2.00000
259 -3.4486 2.00000
260 -3.4168 2.00000
261 -3.3541 2.00000
262 -3.3027 2.00000
263 -3.2601 2.00000
264 -3.1949 2.00000
265 -3.1107 2.00000
266 -3.0873 2.00000
267 -3.0300 2.00000
268 -2.9819 2.00000
269 -2.8907 2.00000
270 -2.8169 2.00000
271 -2.7850 2.00000
272 -2.7523 2.00001
273 -2.7243 2.00001
274 -2.6450 2.00016
275 -2.6012 2.00052
276 -2.5784 2.00093
277 -2.5651 2.00128
278 -2.5331 2.00266
279 -2.5109 2.00428
280 -2.4389 2.01612
281 -2.3971 2.02978
282 -2.3419 2.05421
283 -2.3176 2.06420
284 -2.2761 2.07036
285 -2.2636 2.06708
286 -2.2155 2.01562
287 -2.1968 1.97314
288 -2.1551 1.81982
289 -2.1075 1.54037
290 -1.9215 0.16924
291 -1.9107 0.12266
292 -1.8680 -0.00646
293 -1.8000 -0.07067
294 -1.7279 -0.05005
295 -1.7083 -0.04103
296 -1.6361 -0.01515
297 -1.5334 -0.00202
298 -1.4332 -0.00016
299 -1.3966 -0.00005
300 -1.3534 -0.00001
301 -1.2750 -0.00000
302 -1.2116 -0.00000
303 -1.1883 -0.00000
304 -1.0684 -0.00000
305 -1.0424 -0.00000
306 -0.9672 -0.00000
307 -0.9393 -0.00000
308 -0.8373 -0.00000
309 -0.8155 -0.00000
310 -0.7634 -0.00000
311 -0.6981 -0.00000
312 -0.6527 -0.00000
313 -0.5808 -0.00000
314 -0.5241 -0.00000
315 -0.4863 -0.00000
316 -0.4443 -0.00000
317 -0.3905 -0.00000
318 -0.3651 -0.00000
319 -0.3030 -0.00000
320 -0.2488 -0.00000
321 -0.1703 -0.00000
322 -0.1359 -0.00000
323 -0.1068 -0.00000
324 -0.0380 -0.00000
325 0.0094 -0.00000
326 0.0446 -0.00000
327 0.1003 -0.00000
328 0.1359 -0.00000
329 0.1655 -0.00000
330 0.1891 -0.00000
331 0.2204 -0.00000
332 0.2613 -0.00000
333 0.3233 -0.00000
334 0.3731 -0.00000
335 0.4009 -0.00000
336 0.4382 -0.00000
337 0.4805 -0.00000
338 0.5097 -0.00000
339 0.5364 -0.00000
340 0.5795 -0.00000
341 0.5961 -0.00000
342 0.6444 -0.00000
343 0.6855 -0.00000
344 0.7185 -0.00000
345 0.7507 -0.00000
346 0.7717 -0.00000
347 0.8043 -0.00000
348 0.8317 -0.00000
349 0.8633 -0.00000
350 0.9005 -0.00000
351 0.9170 -0.00000
352 0.9799 -0.00000
353 1.0002 -0.00000
354 1.0674 -0.00000
355 1.1027 -0.00000
356 1.1207 -0.00000
357 1.1436 -0.00000
358 1.1886 -0.00000
359 1.2353 -0.00000
360 1.2651 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.484 27.191 0.004 0.018 -0.001 0.008 0.033 -0.002
27.191 37.950 0.006 0.025 -0.001 0.011 0.047 -0.002
0.004 0.006 4.329 0.001 -0.002 8.075 0.002 -0.003
0.018 0.025 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.001 -0.001 -0.002 -0.000 4.325 -0.003 -0.000 8.067
0.008 0.011 8.075 0.002 -0.003 15.074 0.003 -0.006
0.033 0.047 0.002 8.072 -0.000 0.003 15.067 -0.000
-0.002 -0.002 -0.003 -0.000 8.067 -0.006 -0.000 15.059
total augmentation occupancy for first ion, spin component: 1
6.984 -3.232 -0.997 1.870 0.191 0.383 -0.727 -0.078
-3.232 1.807 0.668 -1.456 -0.105 -0.228 0.501 0.043
-0.997 0.668 2.782 -0.531 -0.491 -0.765 0.168 0.261
1.870 -1.456 -0.531 3.973 -0.084 0.161 -1.163 0.052
0.191 -0.105 -0.491 -0.084 3.403 0.263 0.053 -0.871
0.383 -0.228 -0.765 0.161 0.263 0.234 -0.056 -0.105
-0.727 0.501 0.168 -1.163 0.053 -0.056 0.363 -0.020
-0.078 0.043 0.261 0.052 -0.871 -0.105 -0.020 0.250
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175624.25539174370.39377************ -243.10280 -70.75344 89.37336
Hartree180220.72752179229.30353************ -230.31477 -83.31592 82.26933
E(xc) -2228.45249 -2224.76309 -2223.05308 -1.85349 0.15833 0.11539
Local ************************352045.49506 419.17710 163.37099 -173.15398
n-local 2007.68438 1889.65355 1920.27404 41.32647 -1.85816 -1.76233
augment -166.13361 -152.07677 -169.34418 -4.99562 0.41207 0.17735
Kinetic 7464.05935 7403.21741 7391.93490 30.05027 -4.70676 3.53771
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.7951686 -32.1586510 -30.7594411 10.2871500 3.3071116 0.5568212
in kB -5.2656859 -6.5646927 -6.2790656 2.0999630 0.6750958 0.1136665
external PRESSURE = -6.0364814 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.135E+01 -.441E+02 0.187E+03 0.210E+01 0.425E+02 -.193E+03 -.105E+01 0.914E+00 0.558E+01 -.289E-02 0.337E-02 -.554E-04
-.272E+02 0.275E+02 0.177E+03 0.265E+02 -.279E+02 -.183E+03 -.620E+00 0.373E+00 0.630E+01 0.608E-04 0.254E-02 -.106E-02
0.244E+01 -.484E+01 0.401E+03 -.246E+01 0.495E+01 -.403E+03 0.282E-01 -.185E+00 0.167E+01 0.254E-04 0.379E-02 0.134E-02
0.230E+01 -.315E+01 0.402E+03 -.223E+01 0.331E+01 -.404E+03 0.816E-01 -.649E-02 0.160E+01 -.224E-03 0.291E-02 0.683E-03
-.133E+01 0.113E+02 0.285E+03 0.214E+01 -.109E+02 -.285E+03 -.341E+00 -.961E+00 0.271E+00 -.576E-03 0.176E-02 -.188E-03
0.168E+02 -.294E+02 0.169E+03 -.177E+02 0.321E+02 -.177E+03 0.148E+01 -.467E+01 0.731E+01 -.162E-02 0.480E-02 -.215E-02
0.151E+01 -.240E+01 0.511E+03 -.163E+01 0.297E+01 -.514E+03 0.174E+00 -.611E+00 0.263E+01 -.205E-03 0.344E-02 0.684E-03
0.140E+02 -.723E+02 0.178E+03 -.152E+02 0.725E+02 -.186E+03 0.189E+01 -.176E+00 0.810E+01 0.445E-04 0.263E-02 0.149E-02
-.759E+01 -.282E+01 0.419E+03 0.780E+01 0.275E+01 -.420E+03 0.440E-01 0.660E-01 0.161E+01 0.486E-04 0.695E-03 0.205E-02
0.512E+01 -.209E+01 0.410E+03 -.533E+01 0.188E+01 -.411E+03 0.200E+00 0.187E+00 0.142E+01 -.275E-03 0.177E-02 0.172E-02
0.341E+01 -.114E+02 0.285E+03 -.442E+01 0.108E+02 -.286E+03 0.845E+00 0.347E+00 0.992E+00 -.582E-03 0.308E-02 0.139E-02
-.943E+01 0.308E+01 0.189E+03 0.997E+01 -.333E+01 -.194E+03 -.690E+00 0.185E+00 0.390E+01 -.305E-03 -.821E-03 0.171E-02
-.171E+01 -.222E+01 0.516E+03 0.184E+01 0.211E+01 -.519E+03 -.916E-01 0.914E-01 0.270E+01 0.732E-04 0.988E-03 -.538E-04
-.263E+02 0.244E+02 0.220E+03 0.260E+02 -.243E+02 -.229E+03 -.797E-01 -.780E+00 0.110E+02 0.320E-02 -.191E-02 0.212E-02
-.390E+01 0.548E+01 0.419E+03 0.373E+01 -.554E+01 -.420E+03 -.374E-01 -.131E+00 0.118E+01 0.867E-04 -.386E-02 0.699E-03
-.787E+01 0.349E+01 0.408E+03 0.806E+01 -.336E+01 -.409E+03 -.225E+00 -.183E+00 0.150E+01 -.176E-03 -.319E-02 0.119E-02
-.210E+02 0.492E+01 0.298E+03 0.205E+02 -.509E+01 -.298E+03 0.532E+00 0.365E+00 0.535E+00 0.158E-03 -.134E-02 0.256E-02
-.559E+02 0.313E+02 0.203E+03 0.541E+02 -.301E+02 -.207E+03 0.145E+01 -.127E+01 0.256E+01 -.585E-03 -.703E-03 -.101E-02
-.382E+01 0.357E+01 0.519E+03 0.372E+01 -.363E+01 -.521E+03 0.537E-01 0.828E-01 0.254E+01 -.791E-04 -.370E-02 -.105E-03
-.385E+02 0.248E+02 0.190E+03 0.383E+02 -.265E+02 -.198E+03 -.615E+00 0.400E+01 0.959E+01 0.759E-03 -.305E-02 -.287E-02
-.256E+00 0.601E+01 0.410E+03 0.284E+00 -.573E+01 -.412E+03 -.290E+00 -.460E+00 0.168E+01 -.700E-03 -.305E-03 0.245E-03
-.471E+01 0.749E+01 0.403E+03 0.481E+01 -.721E+01 -.404E+03 0.569E-01 -.116E+00 0.120E+01 0.673E-03 -.137E-02 -.271E-03
-.846E+01 0.194E+02 0.299E+03 0.916E+01 -.189E+02 -.298E+03 -.367E+00 -.743E+00 -.120E+01 -.895E-04 -.291E-02 -.596E-03
-.189E+01 0.440E+01 0.513E+03 0.195E+01 -.385E+01 -.516E+03 -.711E-02 -.630E+00 0.290E+01 0.145E-03 -.769E-03 0.110E-02
-.408E+01 -.457E+01 0.404E+03 0.420E+01 0.409E+01 -.405E+03 0.573E-01 0.491E+00 0.156E+01 0.808E-03 0.237E-02 0.426E-05
-.810E+01 -.888E+01 0.275E+03 0.731E+01 0.870E+01 -.276E+03 0.384E+00 0.895E+00 0.166E+01 0.242E-03 0.842E-03 -.146E-02
0.439E+01 0.223E+01 0.399E+03 -.443E+01 -.237E+01 -.400E+03 -.640E-01 0.123E+00 0.108E+01 0.114E-03 0.938E-03 -.101E-03
-.680E+01 -.105E+02 0.171E+03 0.799E+01 0.901E+01 -.177E+03 -.981E+00 0.211E+01 0.662E+01 0.806E-03 0.165E-02 -.248E-02
-.781E+00 -.117E+01 0.509E+03 0.839E+00 0.720E+00 -.511E+03 -.380E-01 0.434E+00 0.250E+01 0.155E-03 0.215E-02 0.100E-02
0.473E+02 -.217E+02 0.155E+03 -.464E+02 0.212E+02 -.163E+03 0.548E+00 0.156E+01 0.710E+01 -.105E-02 0.116E-02 -.173E-02
-.302E+00 -.249E+01 0.512E+03 0.557E+00 0.255E+01 -.515E+03 -.281E+00 -.275E-01 0.305E+01 0.154E-03 0.260E-02 0.806E-03
0.706E+00 -.113E+02 0.423E+03 -.456E+00 0.111E+02 -.424E+03 -.632E-01 -.189E-01 0.149E+01 0.377E-03 0.289E-02 0.129E-02
0.361E+01 -.270E+02 0.285E+03 -.406E+01 0.270E+02 -.286E+03 0.856E-01 0.445E+00 0.224E+01 0.194E-03 0.350E-02 0.423E-03
-.619E+01 -.109E+02 0.407E+03 0.617E+01 0.108E+02 -.408E+03 0.843E-01 0.127E+00 0.103E+01 0.141E-03 0.355E-02 0.164E-02
-.131E+02 -.834E+01 0.290E+03 0.117E+02 0.788E+01 -.290E+03 0.103E+01 0.303E+00 0.166E-02 0.441E-03 0.270E-02 -.390E-03
-.535E+01 -.289E+02 0.221E+03 0.662E+01 0.280E+02 -.226E+03 -.105E+01 0.265E+00 0.648E+01 -.537E-03 0.189E-02 0.110E-02
-.174E+01 -.722E+01 0.518E+03 0.173E+01 0.676E+01 -.521E+03 0.181E-02 0.483E+00 0.300E+01 -.633E-04 0.288E-02 0.151E-03
0.224E+02 0.507E+02 0.187E+03 -.237E+02 -.510E+02 -.197E+03 0.211E+00 0.146E+01 0.107E+02 0.129E-02 -.434E-02 0.108E-02
0.381E+01 -.354E+01 0.520E+03 -.368E+01 0.340E+01 -.523E+03 -.163E+00 0.293E+00 0.255E+01 0.978E-04 0.224E-02 -.342E-03
0.590E+01 0.336E+01 0.404E+03 -.610E+01 -.335E+01 -.405E+03 0.926E-02 -.105E+00 0.124E+01 -.155E-03 -.201E-02 0.166E-02
0.127E+02 0.121E+02 0.286E+03 -.117E+02 -.116E+02 -.286E+03 -.983E+00 -.529E+00 0.222E+00 -.243E-03 -.698E-03 0.199E-02
0.370E+01 0.315E+01 0.423E+03 -.380E+01 -.287E+01 -.425E+03 0.174E+00 -.104E+00 0.128E+01 -.513E-04 -.727E-03 0.172E-02
0.211E+00 0.132E+01 0.325E+03 -.752E+00 -.149E+01 -.324E+03 0.909E+00 -.434E+00 -.620E+00 0.637E-03 0.535E-03 0.182E-02
0.388E+02 -.274E+02 0.190E+03 -.392E+02 0.290E+02 -.196E+03 0.794E+00 -.453E+01 0.486E+01 -.109E-02 -.660E-04 0.280E-02
0.425E+01 0.170E+01 0.519E+03 -.417E+01 -.195E+01 -.522E+03 -.675E-01 0.196E+00 0.256E+01 0.187E-03 -.146E-02 -.325E-03
0.169E+02 -.413E+02 0.176E+03 -.173E+02 0.411E+02 -.183E+03 0.530E+00 -.916E+00 0.714E+01 0.108E-02 -.526E-02 0.352E-02
-.347E+00 0.142E+01 0.513E+03 0.287E+00 -.174E+01 -.516E+03 0.343E-01 0.363E+00 0.272E+01 -.404E-05 -.255E-02 -.381E-04
0.279E+01 0.572E+01 0.405E+03 -.290E+01 -.584E+01 -.406E+03 0.102E+00 0.264E+00 0.165E+01 -.513E-03 -.338E-02 -.813E-04
-.346E+01 0.196E+01 0.279E+03 0.370E+01 -.210E+01 -.279E+03 -.315E+00 0.303E+00 0.445E+00 0.224E-03 -.345E-02 0.460E-03
0.772E+01 0.326E+01 0.415E+03 -.756E+01 -.350E+01 -.417E+03 -.253E+00 0.153E+00 0.152E+01 -.105E-03 -.394E-02 0.751E-03
0.164E+02 -.973E+01 0.282E+03 -.162E+02 0.938E+01 -.282E+03 -.374E+00 0.845E+00 0.669E+00 -.271E-03 -.309E-02 0.139E-02
-.693E+01 0.777E+01 0.160E+03 0.700E+01 -.860E+01 -.168E+03 -.983E+00 0.128E+01 0.824E+01 -.833E-03 0.841E-04 0.945E-03
0.282E+01 0.266E+01 0.515E+03 -.274E+01 -.307E+01 -.517E+03 -.439E-01 0.323E+00 0.256E+01 -.174E-03 -.352E-02 0.750E-03
0.128E+02 0.330E+02 0.150E+03 -.122E+02 -.328E+02 -.157E+03 0.782E+00 -.166E+00 0.644E+01 0.990E-03 0.603E-03 -.127E-02
-.141E+01 0.426E+01 0.511E+03 0.152E+01 -.431E+01 -.514E+03 -.166E+00 0.138E+00 0.274E+01 0.109E-03 -.247E-02 0.597E-03
0.623E+01 0.152E+02 0.279E+03 -.653E+01 -.152E+02 -.279E+03 0.227E+00 -.454E+00 -.721E-01 0.274E-03 -.868E-03 -.700E-03
0.234E+01 0.297E+01 0.513E+03 -.240E+01 -.270E+01 -.515E+03 0.428E-01 -.219E+00 0.230E+01 -.297E-03 0.216E-03 0.108E-02
0.121E+02 -.178E+01 0.280E+03 -.110E+02 0.236E+01 -.280E+03 -.115E+01 -.153E+00 -.321E+00 -.890E-04 0.253E-02 -.397E-03
-.121E+01 -.520E+01 0.511E+03 0.110E+01 0.515E+01 -.514E+03 0.769E-01 0.409E-01 0.248E+01 -.455E-04 0.366E-02 0.727E-03
-.108E+02 -.267E+02 0.301E+03 0.105E+02 0.265E+02 -.301E+03 -.378E+00 0.114E+01 0.129E+00 0.185E-03 0.220E-02 0.197E-02
-.194E+01 -.743E+00 0.523E+03 0.230E+01 0.960E+00 -.526E+03 -.340E+00 -.171E+00 0.274E+01 -.249E-03 -.327E-03 -.386E-03
0.494E+01 0.987E+01 0.311E+03 -.391E+01 -.983E+01 -.311E+03 -.873E+00 -.150E+00 -.246E+00 0.880E-04 -.222E-02 0.947E-03
0.115E+01 0.381E+01 0.521E+03 -.114E+01 -.343E+01 -.523E+03 -.334E-01 -.331E+00 0.272E+01 0.222E-03 -.349E-02 0.304E-03
0.153E+02 0.126E+02 0.301E+03 -.124E+02 -.113E+02 -.301E+03 -.263E+01 -.120E+01 -.607E+00 -.276E-03 -.234E-02 -.528E-03
-.217E+02 0.298E+02 -.335E+03 0.296E+02 -.410E+02 0.344E+03 -.811E+01 0.112E+02 -.887E+01 0.997E-03 0.185E-02 -.147E-02
0.509E+02 -.234E+02 -.771E+03 -.642E+02 0.282E+02 0.791E+03 0.131E+02 -.478E+01 -.200E+02 0.258E-02 0.833E-03 -.904E-03
-.392E+02 0.306E+02 -.287E+03 0.438E+02 -.353E+02 0.295E+03 -.470E+01 0.481E+01 -.757E+01 0.253E-02 -.259E-02 -.599E-02
0.419E+01 0.299E+02 -.269E+02 0.338E+01 -.386E+02 0.250E+02 -.769E+01 0.861E+01 0.185E+01 0.267E-02 -.455E-02 -.175E-02
0.164E+02 0.178E+02 -.395E+03 -.155E+02 -.174E+02 0.404E+03 -.548E+00 -.695E+00 -.908E+01 0.258E-02 0.145E-03 -.279E-02
-.504E+02 0.941E+02 -.742E+03 0.512E+02 -.104E+03 0.763E+03 -.602E+00 0.962E+01 -.218E+02 0.109E-02 0.113E-02 -.143E-02
-.937E+01 0.136E+02 -.267E+03 0.216E+01 -.124E+02 0.280E+03 0.735E+01 -.122E+01 -.132E+02 -.276E-03 -.968E-03 0.135E-03
-.804E+01 -.273E+02 -.281E+03 0.866E+01 0.358E+02 0.283E+03 -.583E+00 -.859E+01 -.237E+01 0.834E-03 -.213E-02 -.104E-02
-.256E+02 0.437E+02 -.736E+02 0.217E+02 -.659E+02 0.667E+02 0.404E+01 0.223E+02 0.681E+01 -.358E-03 0.242E-02 0.202E-02
0.820E+01 -.816E+02 -.325E+03 -.158E+02 0.873E+02 0.323E+03 0.765E+01 -.564E+01 0.192E+01 -.133E-02 0.256E-02 0.899E-03
-.338E+02 -.704E+02 -.727E+03 0.466E+02 0.791E+02 0.747E+03 -.129E+02 -.865E+01 -.198E+02 -.426E-03 0.118E-02 0.332E-02
0.428E+00 0.110E+02 -.212E+03 0.218E+00 -.118E+02 0.217E+03 -.484E+00 0.708E+00 -.542E+01 0.474E-03 0.324E-02 -.842E-03
0.976E+01 -.635E+02 -.177E+03 -.118E+02 0.649E+02 0.179E+03 0.198E+01 -.117E+01 -.183E+01 0.486E-03 0.173E-02 0.272E-03
-.267E+02 -.590E+02 -.243E+03 0.312E+02 0.679E+02 0.246E+03 -.462E+01 -.887E+01 -.250E+01 -.232E-03 0.770E-03 -.128E-02
-.505E+02 -.105E+03 -.648E+03 0.638E+02 0.113E+03 0.661E+03 -.134E+02 -.865E+01 -.138E+02 0.258E-02 0.243E-02 0.588E-04
-.257E+02 0.623E+02 -.819E+02 0.319E+02 -.815E+02 0.820E+02 -.613E+01 0.190E+02 0.614E-01 -.225E-02 0.442E-02 -.229E-02
0.276E+02 -.356E+01 -.654E+03 -.415E+02 0.376E+01 0.666E+03 0.139E+02 0.468E-01 -.118E+02 -.287E-02 -.122E-02 -.205E-02
-.366E+02 -.611E+02 -.208E+03 0.497E+02 0.674E+02 0.198E+03 -.133E+02 -.631E+01 0.100E+02 -.441E-04 0.162E-02 -.113E-02
-.534E+02 0.266E+02 -.329E+03 0.574E+02 -.262E+02 0.322E+03 -.372E+01 -.579E+00 0.724E+01 -.177E-02 -.353E-02 -.150E-03
-.148E+01 0.135E+01 -.613E+02 -.854E+01 0.171E+02 0.610E+02 0.102E+02 -.184E+02 0.346E+00 0.684E-03 -.298E-03 -.156E-02
-.429E+02 0.708E+02 -.232E+03 0.481E+02 -.824E+02 0.234E+03 -.516E+01 0.115E+02 -.233E+01 -.144E-02 -.164E-02 -.555E-02
0.611E+02 0.673E+02 -.118E+03 -.634E+02 -.725E+02 0.113E+03 0.231E+01 0.513E+01 0.494E+01 0.113E-02 -.262E-03 0.751E-03
-.429E+02 -.193E+02 -.109E+03 0.445E+02 0.742E+01 0.110E+03 -.164E+01 0.118E+02 -.164E+01 0.662E-03 0.174E-02 0.161E-02
-.126E+03 0.215E+01 -.230E+03 0.143E+03 0.827E+00 0.224E+03 -.167E+02 -.259E+01 0.592E+01 0.370E-02 -.480E-04 -.119E-02
0.652E+01 0.506E+02 -.720E+03 -.248E+01 -.540E+02 0.739E+03 -.411E+01 0.368E+01 -.189E+02 0.276E-02 -.469E-02 -.155E-02
0.800E+02 0.136E+02 -.349E+03 -.908E+02 -.130E+02 0.365E+03 0.108E+02 -.659E+00 -.157E+02 -.125E-02 -.159E-02 0.251E-02
0.725E+02 0.679E+02 -.278E+03 -.746E+02 -.761E+02 0.275E+03 0.195E+01 0.805E+01 0.267E+01 0.119E-03 -.137E-02 0.110E-02
0.705E+02 -.438E+02 0.525E+02 -.808E+02 0.487E+02 -.568E+02 0.106E+02 -.488E+01 0.455E+01 0.178E-02 0.990E-03 0.197E-02
0.619E+01 -.145E+02 -.205E+03 0.253E+01 0.264E+02 0.192E+03 -.893E+01 -.121E+02 0.134E+02 0.126E-02 -.159E-03 -.324E-03
0.153E+02 0.173E+00 -.361E+03 -.192E+02 -.110E+02 0.371E+03 0.405E+01 0.108E+02 -.102E+02 -.234E-02 0.384E-02 -.215E-02
0.360E+02 -.272E+02 -.638E+03 -.566E+02 0.385E+02 0.644E+03 0.209E+02 -.116E+02 -.561E+01 -.281E-02 0.688E-02 -.155E-02
-.466E+01 -.577E+02 -.563E+03 0.208E+02 0.602E+02 0.570E+03 -.161E+02 -.262E+01 -.702E+01 0.272E-02 0.142E-02 -.303E-02
0.189E+02 -.634E+01 -.830E+02 -.263E+02 0.150E+02 0.798E+02 0.768E+01 -.877E+01 0.302E+01 0.890E-03 0.118E-02 -.113E-02
0.609E+02 0.435E+02 -.221E+03 -.746E+02 -.418E+02 0.220E+03 0.138E+02 -.165E+01 0.147E+01 0.101E-02 -.280E-02 0.105E-02
-.111E+01 -.460E+02 -.320E+03 0.618E+01 0.538E+02 0.327E+03 -.473E+01 -.812E+01 -.668E+01 -.190E-02 0.171E-02 0.139E-03
0.215E+02 0.190E+02 0.519E+02 -.206E+02 -.238E+02 -.603E+02 -.945E+00 0.534E+01 0.834E+01 -.105E-02 -.271E-02 0.166E-02
-.129E+02 0.106E+03 -.600E+03 0.910E+01 -.129E+03 0.588E+03 0.374E+01 0.227E+02 0.114E+02 0.725E-04 0.399E-02 0.145E-02
0.359E+02 -.207E+02 -.265E+03 -.339E+02 0.222E+02 0.267E+03 -.194E+01 -.160E+01 -.244E+01 0.275E-02 -.736E-03 -.367E-02
-.561E+02 -.938E+01 -.317E+03 0.539E+02 0.853E+01 0.319E+03 0.232E+01 0.929E+00 -.222E+01 0.174E-03 -.906E-03 -.114E-02
0.703E+00 -.131E+02 -.280E+03 0.296E+01 0.124E+02 0.279E+03 -.383E+01 0.888E+00 0.121E+01 0.980E-03 0.610E-03 0.154E-02
0.832E+01 0.333E+02 -.341E+03 -.513E+01 -.324E+02 0.343E+03 -.327E+01 -.106E+01 -.195E+01 0.618E-03 0.107E-02 0.113E-03
0.123E+02 -.468E+02 -.310E+03 -.536E+01 0.456E+02 0.306E+03 -.695E+01 0.114E+01 0.426E+01 0.115E-02 -.380E-03 -.794E-04
0.109E+02 0.486E+00 -.350E+03 -.119E+02 0.343E+00 0.352E+03 0.102E+01 -.753E+00 -.198E+01 0.723E-03 0.319E-03 0.636E-03
-.167E+01 0.243E+02 -.257E+03 0.218E+01 -.211E+02 0.258E+03 -.768E+00 -.314E+01 -.155E+01 -.443E-03 0.147E-02 0.128E-03
-.173E+02 -.274E+02 -.361E+03 0.151E+02 0.236E+02 0.359E+03 0.232E+01 0.382E+01 0.121E+01 0.715E-04 -.208E-02 -.204E-02
0.297E+01 0.773E+01 -.338E+03 -.237E+01 -.633E+01 0.339E+03 -.727E+00 -.124E+01 -.658E+00 -.816E-03 -.490E-03 -.145E-02
0.132E+02 0.722E+02 -.289E+03 -.948E+01 -.723E+02 0.289E+03 -.392E+01 0.109E-01 -.767E+00 0.540E-03 0.113E-02 -.279E-02
-.444E+02 -.651E+02 -.258E+03 0.450E+02 0.614E+02 0.259E+03 -.835E+00 0.364E+01 -.113E+01 0.354E-02 0.379E-03 -.258E-02
-.455E+02 -.197E+01 -.274E+03 0.423E+02 0.160E+01 0.276E+03 0.278E+01 0.624E+00 -.246E+01 0.554E-03 0.166E-02 0.706E-03
-.304E+02 0.317E+02 -.278E+03 0.261E+02 -.351E+02 0.278E+03 0.419E+01 0.354E+01 0.516E-01 -.184E-02 -.774E-03 0.129E-02
0.347E+02 0.221E+02 -.218E+03 -.361E+02 -.198E+02 0.215E+03 0.182E+01 -.217E+01 0.305E+01 -.282E-02 -.447E-03 -.795E-03
0.298E+02 -.357E+02 -.390E+03 -.287E+02 0.396E+02 0.387E+03 -.121E+01 -.347E+01 0.295E+01 0.739E-04 -.510E-03 -.923E-03
0.214E+02 0.525E+01 -.186E+03 -.232E+02 -.169E+01 0.188E+03 0.160E+01 -.367E+01 -.113E+01 0.290E-02 0.246E-02 0.205E-02
-.707E+01 -.189E+02 -.262E+03 0.854E+01 0.202E+02 0.262E+03 -.108E+01 -.134E+01 0.307E+00 0.157E-02 0.230E-02 -.421E-03
-.357E+02 -.118E+02 -.370E+03 0.368E+02 0.834E+01 0.370E+03 -.996E+00 0.344E+01 -.307E+00 -.293E-02 0.217E-02 -.743E-03
0.142E+02 0.187E+02 -.251E+03 -.145E+02 -.162E+02 0.252E+03 0.263E+00 -.262E+01 -.911E+00 0.112E-02 -.170E-02 -.143E-03
0.117E+02 0.293E+02 -.410E+03 -.125E+02 -.245E+02 0.408E+03 0.564E+00 -.443E+01 0.219E+01 -.960E-03 -.160E-02 0.809E-03
-.287E+02 -.273E+02 -.336E+03 0.289E+02 0.238E+02 0.337E+03 -.191E+00 0.376E+01 -.690E+00 0.578E-03 0.576E-03 -.124E-02
0.480E+02 0.394E+02 -.336E+03 -.438E+02 -.416E+02 0.335E+03 -.412E+01 0.214E+01 -.343E+00 0.181E-02 -.115E-02 -.289E-02
-.218E+02 0.421E+02 -.324E+03 0.202E+02 -.413E+02 0.324E+03 0.172E+01 -.105E+01 -.933E+00 -.772E-03 0.158E-02 0.625E-03
0.159E+02 -.147E+02 -.283E+03 -.188E+02 0.165E+02 0.285E+03 0.296E+01 -.188E+01 -.153E+01 -.179E-02 0.829E-03 0.397E-04
-.534E+01 0.567E+00 -.273E+03 0.536E+01 -.590E+00 0.273E+03 -.182E-01 0.209E-01 -.131E+00 -.133E-03 0.119E-02 -.662E-03
0.142E+03 -.845E+01 -.561E+03 -.142E+03 0.817E+01 0.561E+03 -.413E+00 0.284E+00 0.642E+00 0.533E-03 0.664E-03 0.329E-02
-.115E+02 -.732E+02 -.556E+03 0.114E+02 0.762E+02 0.561E+03 0.624E+00 -.207E+01 -.591E+01 0.121E-02 0.262E-02 0.894E-02
-.872E+02 0.387E+02 -.588E+03 0.872E+02 -.391E+02 0.588E+03 -.444E+00 0.601E+00 0.730E+00 0.224E-02 0.214E-02 0.300E-02
0.436E+02 -.298E+02 -.696E+02 -.482E+02 0.328E+02 0.697E+02 0.460E+01 -.301E+01 -.133E+00 0.110E-03 0.161E-03 -.173E-03
0.980E+01 0.509E+02 -.795E+02 -.109E+02 -.560E+02 0.811E+02 0.111E+01 0.512E+01 -.169E+01 0.272E-04 0.467E-03 -.102E-03
-.218E+02 0.159E+01 -.333E+02 0.238E+02 -.173E+01 0.282E+02 -.197E+01 0.142E+00 0.511E+01 -.840E-04 0.373E-03 0.169E-03
0.414E+02 0.611E+02 -.131E+03 -.431E+02 -.663E+02 0.131E+03 0.177E+01 0.514E+01 0.416E+00 -.162E-03 -.401E-04 0.341E-03
0.516E+02 -.390E+02 -.109E+03 -.549E+02 0.423E+02 0.106E+03 0.324E+01 -.319E+01 0.313E+01 -.384E-03 0.107E-03 0.155E-03
0.306E+02 -.204E+02 -.181E+03 -.314E+02 0.219E+02 0.186E+03 0.956E+00 -.153E+01 -.509E+01 0.203E-03 0.133E-03 0.795E-03
-.172E+02 -.784E+02 -.127E+03 0.184E+02 0.833E+02 0.127E+03 -.136E+01 -.516E+01 0.636E+00 0.436E-03 0.104E-03 0.799E-03
0.217E+02 0.868E+01 -.126E+03 -.221E+02 -.957E+01 0.128E+03 0.344E+00 0.936E+00 -.174E+01 -.409E-03 0.470E-04 -.516E-03
-.371E+02 -.221E+02 -.906E+02 0.409E+02 0.243E+02 0.940E+02 -.374E+01 -.225E+01 -.336E+01 -.150E-03 0.135E-03 -.296E-03
-.217E+02 -.395E+02 -.168E+03 0.225E+02 0.428E+02 0.171E+03 -.913E+00 -.362E+01 -.370E+01 0.334E-03 -.667E-04 0.634E-03
0.115E+02 0.579E+02 -.160E+03 -.136E+02 -.623E+02 0.162E+03 0.218E+01 0.429E+01 -.258E+01 0.493E-03 0.603E-03 0.672E-03
-.652E+02 0.207E+02 -.121E+03 0.710E+02 -.224E+02 0.119E+03 -.525E+01 0.158E+01 0.201E+01 0.114E-03 0.453E-03 0.801E-03
-----------------------------------------------------------------------------------------------
0.111E+02 -.217E+02 -.418E+02 0.853E-13 0.171E-12 0.942E-11 -.112E+02 0.218E+02 0.419E+02 0.242E-01 0.332E-01 0.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.303203 -0.747208 0.010942
-2.39143 18.28492 10.79530 -1.340009 -0.017843 0.507632
8.90215 15.88120 8.06106 0.017300 -0.074879 0.030277
0.13751 17.08306 8.06106 0.151416 0.155074 0.046509
-0.53805 18.88584 9.42818 0.465563 -0.468663 0.249078
-1.04031 14.67935 10.79530 0.596688 -1.961552 -0.677113
-1.71587 16.48213 6.69394 0.047743 -0.039595 -0.073304
7.72433 13.47749 10.79530 0.709864 0.035957 0.147101
6.54652 11.07378 8.06106 0.251842 -0.009744 -0.020065
10.25328 12.27563 8.06106 -0.009197 -0.022599 -0.054138
9.57771 14.07842 9.42818 -0.161992 -0.187949 0.417504
9.07546 9.87192 10.79530 -0.154697 -0.071049 -0.926324
8.39990 11.67470 6.69394 0.031966 -0.019337 -0.157065
5.36870 8.67006 10.79530 -0.318058 -0.659101 1.593284
4.19088 6.26635 8.06106 -0.205464 -0.192164 -0.007478
7.89764 7.46821 8.06106 -0.038785 -0.056023 0.036846
7.22208 9.27099 9.42818 0.027523 0.189338 0.500391
6.71982 5.06449 10.79530 -0.308959 -0.012102 -0.826656
6.04426 6.86728 6.69394 -0.045256 0.017076 -0.037541
3.01306 3.86264 10.79530 -0.785353 2.258549 0.844015
1.83524 1.45892 8.06106 -0.260645 -0.182723 0.109039
5.54200 2.66078 8.06106 0.157618 0.157826 0.014374
4.86644 4.46357 9.42818 0.330163 -0.289375 -0.173118
3.68862 2.05985 6.69394 0.055643 -0.087910 -0.093316
3.84427 18.28492 8.06106 0.185641 0.009733 0.014380
6.21756 0.85800 9.42818 -0.409628 0.724227 0.455415
10.59988 0.25707 8.06106 -0.094918 -0.020701 -0.098396
6.37321 17.08306 10.79530 0.211214 0.671228 -0.066133
5.69765 18.88584 6.69394 0.020252 -0.014134 -0.116309
2.66645 15.88120 10.79530 1.440399 1.054411 -0.308823
1.99089 17.68399 6.69394 -0.024837 0.034141 -0.199400
1.48863 13.47749 8.06106 0.188983 -0.199885 -0.039795
0.81307 15.28027 9.42818 -0.362330 0.430752 0.553089
5.19539 14.67935 8.06106 0.072433 -0.016455 -0.019884
4.51983 16.48213 9.42818 -0.306448 -0.161419 -0.024946
4.01758 12.27563 10.79530 0.222552 -0.612646 0.850074
3.34201 14.07842 6.69394 -0.008351 0.029292 -0.157422
0.31082 11.07378 10.79530 -1.124015 1.165379 1.166805
-0.36475 12.87656 6.69394 -0.027271 0.159847 -0.045642
-0.86700 8.67006 8.06106 -0.193280 -0.097743 -0.016981
-1.54256 10.47285 9.42818 -0.038023 -0.030332 0.483492
2.83976 9.87192 8.06106 0.075015 0.174718 0.050319
2.16420 11.67470 9.42818 0.370225 -0.600428 -0.200277
1.66194 7.46821 10.79530 0.415319 -2.905546 -1.030081
0.98638 9.27099 6.69394 0.016198 -0.055653 -0.021235
10.42658 6.26635 10.79530 0.106373 -1.179539 0.616769
9.75102 8.06914 6.69394 -0.024482 0.047275 -0.120723
9.24876 3.86264 8.06106 -0.002495 0.138753 0.028655
8.57320 5.66542 9.42818 -0.075929 0.154520 0.541241
0.48412 5.06449 8.06106 -0.092508 -0.091106 0.055100
-0.19144 6.86728 9.42818 -0.243505 0.498335 0.513659
11.77770 2.66078 10.79530 -0.911711 0.453963 0.038775
11.10214 4.46357 6.69394 0.036528 -0.088253 -0.130043
8.07094 1.45892 10.79530 1.369143 0.048598 -0.241856
7.39538 3.26171 6.69394 -0.050926 0.086197 -0.184626
9.92432 2.05985 9.42818 -0.075283 -0.420119 0.247986
-0.01814 0.85800 6.69394 -0.012538 0.045666 -0.078480
8.22659 17.68399 9.42818 -0.012669 0.426122 0.184577
7.04877 15.28027 6.69394 -0.033629 -0.012604 -0.109815
5.87095 12.87656 9.42818 -0.672409 0.920151 0.071631
4.69314 10.47285 6.69394 0.017625 0.045335 -0.078054
3.51532 8.06914 9.42818 0.166255 -0.114849 -0.001249
2.33750 5.66542 6.69394 -0.020124 0.046255 -0.138210
1.15968 3.26171 9.42818 0.259644 0.147404 -0.320618
6.80505 16.75093 12.44900 -0.191545 0.003773 -0.159118
8.12702 19.07347 14.18763 -0.195205 0.034157 -0.312026
8.59390 2.24097 12.27212 -0.104745 0.092963 -0.067518
10.80755 4.66590 11.56184 -0.115275 -0.075793 -0.079455
11.34808 2.40427 12.50278 0.349053 -0.298385 -0.127058
8.12837 7.31493 14.28145 0.138365 0.209705 -0.427205
9.26866 9.61760 12.44395 0.137786 -0.048166 -0.293503
10.30405 6.93317 12.44847 0.048638 -0.097358 -0.190087
7.70376 12.03069 11.83693 0.062148 0.029034 -0.104603
8.57941 14.16208 12.46692 0.012792 0.063506 -0.192887
10.09361 11.89940 14.02192 -0.093698 0.043206 -0.230376
9.54643 17.26351 12.12754 0.163811 -0.061486 -0.251706
3.21593 13.26900 12.02272 -0.069133 0.234688 -0.217095
3.78895 15.83617 12.14592 -0.113821 -0.005844 0.183993
5.59222 13.65838 13.56882 -0.059064 -0.020560 -0.146590
2.11589 18.25888 11.71844 0.077833 -0.201415 0.070195
6.35599 1.29044 13.52751 0.041631 0.246092 -0.301890
5.03732 18.43134 12.12960 -0.196409 -0.003143 0.131251
4.07854 4.24496 12.36150 0.256265 -0.181284 0.000539
6.14159 6.33615 11.73928 0.145839 0.003068 0.098637
6.76061 4.00365 12.13303 0.016007 -0.085281 -0.020467
4.10943 9.01087 12.09410 0.015132 -0.105082 0.195897
4.95920 11.37973 11.94189 -0.018395 -0.055430 -0.110992
6.40993 8.67253 12.41857 0.085474 0.383779 -0.241124
0.14092 5.64438 13.95748 -0.059370 0.260115 -0.281912
1.62615 7.71917 12.50114 0.007829 -0.049583 -0.036232
-0.36291 10.47982 12.40962 -0.154811 -0.098404 0.015959
0.04315 12.88307 11.27850 0.343657 0.004875 0.247516
2.04227 10.83819 12.22475 -0.206017 -0.119058 -0.210929
-1.33663 15.03832 12.48740 0.114262 -0.020956 -0.232005
-0.24740 17.52072 13.49598 0.227457 -0.271533 0.222741
1.37210 14.82677 13.08556 0.125615 -0.075226 0.386992
0.48095 0.54436 11.72155 0.225985 -0.149819 -0.212324
2.12944 2.95747 12.00389 0.152927 0.118625 0.453052
3.55596 0.72947 12.31564 0.328198 -0.320241 -0.029390
2.05504 5.59646 11.31999 -0.060119 0.525980 -0.033468
4.63796 9.05106 14.77586 -0.059515 0.031048 -0.455570
9.87235 3.45372 12.80343 -0.006104 -0.112479 -0.265973
9.50000 8.12729 13.62702 0.122859 0.073600 -0.124648
8.80479 12.55036 13.16694 -0.156209 0.143532 0.209384
8.17464 17.47541 13.58320 -0.071600 -0.109935 -0.132124
4.12972 14.40642 13.12653 -0.051920 -0.039702 -0.097338
5.09897 16.91956 13.26865 0.017986 0.076231 -0.040253
3.51842 18.93847 12.88776 -0.257772 0.087551 0.147989
7.19405 2.78899 13.44176 0.129513 -0.025008 -0.212727
5.49954 4.97003 13.18032 -0.123160 0.158926 -0.057317
6.66052 7.16518 13.39183 -0.190606 -0.047894 -0.227370
5.31443 9.78186 13.30377 -0.209187 -0.056169 0.242471
6.18614 12.09315 13.08107 -0.396444 0.247722 -0.010473
1.59497 5.89422 13.07331 -0.136390 0.116565 -0.036596
2.51664 9.23400 12.80364 0.445973 0.112962 -0.190338
0.92264 11.01826 13.71757 -0.139514 0.414650 -0.242455
1.42909 13.19533 12.42895 -0.236288 -0.101253 0.414326
0.07303 15.91559 13.09755 0.393583 0.017360 0.078562
1.13824 18.57862 13.48546 0.085606 0.005082 -0.040795
1.92748 1.32029 12.62184 -0.024117 -0.112380 0.018522
2.89773 3.69410 13.60708 -0.175610 0.362185 0.228112
12.13727 1.03523 13.44182 0.001838 0.197844 -0.120570
10.96374 5.54254 13.52220 0.079598 -0.047617 -0.456259
10.68005 10.32754 13.54906 0.126041 -0.247606 -0.153305
9.47343 15.62000 12.96326 0.006419 -0.073457 0.035548
6.60592 9.21580 22.52790 0.003784 -0.001156 0.002840
3.03666 9.52023 16.48227 -0.373383 0.006459 0.812878
4.48554 9.63010 16.10425 0.508267 0.869014 -0.611890
5.42561 9.05656 17.15297 -0.441960 0.170869 0.680841
5.68801 9.81547 22.55202 -0.007596 0.005825 0.000500
6.38405 8.19518 22.86210 0.000127 -0.008554 0.002268
6.99966 9.18809 21.50446 0.006714 -0.000614 -0.010575
2.68527 8.47935 16.39202 0.041580 0.020158 -0.017083
2.40732 10.15187 15.85157 -0.044923 0.087407 0.022465
2.85842 9.83741 17.52693 0.138208 -0.037817 -0.107842
4.75767 10.70656 15.96968 -0.141406 -0.221037 0.247364
1.64859 9.49946 14.22543 -0.040063 0.047911 0.138662
7.35201 9.66409 23.19507 0.005082 0.001628 0.000928
5.60512 9.83495 17.93137 -0.124452 -0.313996 -0.261686
4.97749 8.18996 17.66560 0.089611 -0.071269 -0.104545
6.39361 8.77258 16.76729 0.498132 -0.141001 -0.386588
-----------------------------------------------------------------------------------
total drift: -0.146183 0.082058 0.060780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -784.7637418944 eV
energy without entropy= -784.8530001765 energy(sigma->0) = -784.79349466
d Force = 0.3492147E+00[ 0.182E+00, 0.516E+00] d Energy = 0.3484060E+00 0.809E-03
d Force = 0.1572540E+03[ 0.159E+03, 0.156E+03] d Ewald = 0.1572473E+03 0.667E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.348406 1 .order -0.349215 -0.515999 -0.182430
(g-gl).g = 0.870E+00 g.g = 0.912E+00 gl.gl = 0.104E+01
g(Force) = 0.912E+00 g(Stress)= 0.000E+00 ortho =-0.128E-02
gamma = 0.83910
trial = 0.56667
opt step = 0.87659 (harmonic = 0.87659) maximal distance =0.09135058
next E = -784.814437 (d E = -0.39910)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.7414580E-01 (-0.5455602E+01)
number of electron 577.9999797 magnetization
augmentation part 8.4893942 magnetization
free energy = -0.784689595518E+03 energy without entropy= -0.784775286067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.1356326E+00 (-0.1502472E+00)
number of electron 577.9999797 magnetization
augmentation part 8.5001155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
0.7482
free energy = -0.784825228081E+03 energy without entropy= -0.784913953719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.7718941E-02 (-0.2127078E-02)
number of electron 577.9999797 magnetization
augmentation part 8.4985419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2349
1.2349 1.2349
free energy = -0.784817509140E+03 energy without entropy= -0.784902382326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.7200533E-04 (-0.3376252E-02)
number of electron 577.9999798 magnetization
augmentation part 8.4891953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
1.8063 1.0553 0.4403
free energy = -0.784817581145E+03 energy without entropy= -0.784912258426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.4147545E-02 (-0.1900292E-02)
number of electron 577.9999797 magnetization
augmentation part 8.4941359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
1.8626 0.9935 0.4554 0.4554
free energy = -0.784813433600E+03 energy without entropy= -0.784899399885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.2491188E-03 (-0.2583258E-03)
number of electron 577.9999797 magnetization
augmentation part 8.4881344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
1.9898 0.8964 0.8964 0.8943 0.3723
free energy = -0.784813184481E+03 energy without entropy= -0.784900099535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.1136031E-03 (-0.2489325E-03)
number of electron 577.9999797 magnetization
augmentation part 8.4909050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0074
2.2070 0.9663 0.9663 0.7555 0.7555 0.3937
free energy = -0.784813070878E+03 energy without entropy= -0.784900282647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.4018598E-04 (-0.4759425E-04)
number of electron 577.9999797 magnetization
augmentation part 8.4914681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
2.2976 1.1319 1.1319 0.7663 0.7663 0.3899 0.5713
free energy = -0.784813111064E+03 energy without entropy= -0.784899958296E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.5531681E-05 (-0.7323643E-05)
number of electron 577.9999797 magnetization
augmentation part 8.4914681 magnetization
free energy = -0.784813116596E+03 energy without entropy= -0.784899752060E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.6109 2 -92.5723 3 -91.1065 4 -91.0386 5 -91.3002
6 -93.1623 7 -91.1799 8 -92.7830 9 -91.1617 10 -91.0810
11 -91.4456 12 -92.6472 13 -91.1394 14 -93.0361 15 -90.9699
16 -91.0719 17 -91.4059 18 -92.2834 19 -91.1911 20 -92.8502
21 -91.0537 22 -90.9087 23 -91.0967 24 -91.1644 25 -91.1036
26 -91.5074 27 -90.9748 28 -92.8150 29 -91.1732 30 -92.8842
31 -91.0889 32 -91.1733 33 -91.7312 34 -90.9318 35 -91.3478
36 -92.5978 37 -91.1631 38 -92.8036 39 -91.2239 40 -91.0071
41 -91.3011 42 -90.9769 43 -91.2207 44 -92.7442 45 -91.2426
46 -92.6910 47 -91.1555 48 -91.0607 49 -91.2726 50 -91.0397
51 -91.3323 52 -93.1456 53 -91.1806 54 -92.7693 55 -91.1128
56 -91.3175 57 -91.2329 58 -91.2697 59 -91.2022 60 -91.3495
61 -91.2161 62 -91.2810 63 -91.1589 64 -91.2710 65 -79.3984
66 -77.9569 67 -79.4041 68 -79.0001 69 -79.6727 70 -77.4911
71 -79.4730 72 -79.3130 73 -79.5298 74 -79.2299 75 -78.0981
76 -78.8546 77 -79.6020 78 -79.2765 79 -77.8028 80 -78.9414
81 -77.4381 82 -78.2603 83 -78.5204 84 -78.7292 85 -78.9711
86 -78.7775 87 -78.6089 88 -78.5650 89 -77.6958 90 -79.8288
91 -78.7426 92 -78.7247 93 -78.2728 94 -80.3423 95 -78.2712
96 -78.4773 97 -79.4414 98 -79.2254 99 -79.3630 100 -78.3576
101 -78.2953 102 -83.4068 103 -82.7542 104 -83.5823 105 -83.0021
106 -83.5389 107 -82.9551 108 -82.5273 109 -82.6570 110 -82.7063
111 -82.6513 112 -82.7729 113 -82.4617 114 -83.0917 115 -83.4300
116 -82.6795 117 -83.2350 118 -83.5598 119 -82.7162 120 -83.0473
121 -82.9907 122 -83.0910 123 -82.9585 124 -82.6921 125 -83.1230
126 -55.5114 127 -56.3553 128 -57.8379 129 -56.2053 130 -39.0524
131 -39.0355 132 -39.0715 133 -39.6841 134 -39.8587 135 -39.7677
136 -39.4926 137 -39.4483 138 -39.0298 139 -39.5581 140 -39.2936
141 -39.8004
E-fermi : -2.0380 XC(G=0): -3.2175 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2566 2.00000
2 -23.8104 2.00000
3 -23.7093 2.00000
4 -23.6891 2.00000
5 -23.5872 2.00000
6 -23.5707 2.00000
7 -23.4255 2.00000
8 -23.3115 2.00000
9 -23.2756 2.00000
10 -23.1988 2.00000
11 -23.1688 2.00000
12 -23.0887 2.00000
13 -23.0231 2.00000
14 -22.9184 2.00000
15 -22.8323 2.00000
16 -22.6609 2.00000
17 -22.5308 2.00000
18 -22.4156 2.00000
19 -22.2569 2.00000
20 -22.2197 2.00000
21 -22.1978 2.00000
22 -22.0459 2.00000
23 -21.9785 2.00000
24 -21.9295 2.00000
25 -21.9014 2.00000
26 -21.7717 2.00000
27 -21.7154 2.00000
28 -21.6224 2.00000
29 -21.5418 2.00000
30 -21.4236 2.00000
31 -21.3891 2.00000
32 -21.3800 2.00000
33 -21.3668 2.00000
34 -21.1217 2.00000
35 -21.0205 2.00000
36 -20.8299 2.00000
37 -20.7542 2.00000
38 -17.0812 2.00000
39 -14.9996 2.00000
40 -14.4378 2.00000
41 -13.2656 2.00000
42 -13.0684 2.00000
43 -13.0203 2.00000
44 -12.6882 2.00000
45 -12.6380 2.00000
46 -12.5613 2.00000
47 -12.5380 2.00000
48 -12.4717 2.00000
49 -12.4555 2.00000
50 -12.3773 2.00000
51 -12.3057 2.00000
52 -12.2019 2.00000
53 -12.1927 2.00000
54 -12.1448 2.00000
55 -11.9693 2.00000
56 -11.8693 2.00000
57 -11.7985 2.00000
58 -11.7267 2.00000
59 -11.6485 2.00000
60 -11.6255 2.00000
61 -11.5284 2.00000
62 -11.4868 2.00000
63 -11.4467 2.00000
64 -11.3726 2.00000
65 -11.3122 2.00000
66 -11.2533 2.00000
67 -11.1978 2.00000
68 -11.1763 2.00000
69 -11.1384 2.00000
70 -11.0532 2.00000
71 -11.0193 2.00000
72 -10.9985 2.00000
73 -10.9694 2.00000
74 -10.8643 2.00000
75 -10.6634 2.00000
76 -10.5790 2.00000
77 -10.4978 2.00000
78 -10.4736 2.00000
79 -10.4696 2.00000
80 -10.3679 2.00000
81 -10.2697 2.00000
82 -10.2623 2.00000
83 -10.1951 2.00000
84 -10.1336 2.00000
85 -10.1043 2.00000
86 -10.0571 2.00000
87 -9.9984 2.00000
88 -9.9407 2.00000
89 -9.9191 2.00000
90 -9.8735 2.00000
91 -9.8260 2.00000
92 -9.7834 2.00000
93 -9.7631 2.00000
94 -9.7209 2.00000
95 -9.6794 2.00000
96 -9.6460 2.00000
97 -9.6110 2.00000
98 -9.5778 2.00000
99 -9.5703 2.00000
100 -9.5224 2.00000
101 -9.4534 2.00000
102 -9.4467 2.00000
103 -9.4055 2.00000
104 -9.3656 2.00000
105 -9.2780 2.00000
106 -9.2197 2.00000
107 -9.1785 2.00000
108 -9.1696 2.00000
109 -9.1335 2.00000
110 -9.0906 2.00000
111 -9.0412 2.00000
112 -9.0101 2.00000
113 -8.9444 2.00000
114 -8.9281 2.00000
115 -8.8691 2.00000
116 -8.8387 2.00000
117 -8.8166 2.00000
118 -8.7487 2.00000
119 -8.7140 2.00000
120 -8.6794 2.00000
121 -8.6235 2.00000
122 -8.5925 2.00000
123 -8.5519 2.00000
124 -8.5360 2.00000
125 -8.4999 2.00000
126 -8.4905 2.00000
127 -8.4209 2.00000
128 -8.4155 2.00000
129 -8.4000 2.00000
130 -8.3571 2.00000
131 -8.3074 2.00000
132 -8.2778 2.00000
133 -8.2412 2.00000
134 -8.1867 2.00000
135 -8.1606 2.00000
136 -8.1269 2.00000
137 -8.0871 2.00000
138 -8.0597 2.00000
139 -8.0163 2.00000
140 -7.9733 2.00000
141 -7.9457 2.00000
142 -7.9267 2.00000
143 -7.9186 2.00000
144 -7.8786 2.00000
145 -7.8212 2.00000
146 -7.7850 2.00000
147 -7.7768 2.00000
148 -7.7234 2.00000
149 -7.6642 2.00000
150 -7.6323 2.00000
151 -7.5491 2.00000
152 -7.5140 2.00000
153 -7.4753 2.00000
154 -7.4567 2.00000
155 -7.4063 2.00000
156 -7.3250 2.00000
157 -7.3080 2.00000
158 -7.2932 2.00000
159 -7.2500 2.00000
160 -7.2081 2.00000
161 -7.2012 2.00000
162 -7.1567 2.00000
163 -7.1314 2.00000
164 -7.1276 2.00000
165 -7.1125 2.00000
166 -7.0751 2.00000
167 -7.0626 2.00000
168 -7.0366 2.00000
169 -6.9992 2.00000
170 -6.9834 2.00000
171 -6.9551 2.00000
172 -6.9357 2.00000
173 -6.8863 2.00000
174 -6.8565 2.00000
175 -6.8438 2.00000
176 -6.8372 2.00000
177 -6.8314 2.00000
178 -6.8287 2.00000
179 -6.7546 2.00000
180 -6.7168 2.00000
181 -6.6669 2.00000
182 -6.6121 2.00000
183 -6.5866 2.00000
184 -6.5597 2.00000
185 -6.5345 2.00000
186 -6.5105 2.00000
187 -6.4699 2.00000
188 -6.4314 2.00000
189 -6.4204 2.00000
190 -6.3888 2.00000
191 -6.3684 2.00000
192 -6.3319 2.00000
193 -6.2666 2.00000
194 -6.2409 2.00000
195 -6.2316 2.00000
196 -6.1841 2.00000
197 -6.1773 2.00000
198 -6.1194 2.00000
199 -6.0891 2.00000
200 -6.0620 2.00000
201 -6.0535 2.00000
202 -6.0046 2.00000
203 -5.9930 2.00000
204 -5.9557 2.00000
205 -5.9462 2.00000
206 -5.9181 2.00000
207 -5.8731 2.00000
208 -5.8677 2.00000
209 -5.8367 2.00000
210 -5.7941 2.00000
211 -5.7224 2.00000
212 -5.6889 2.00000
213 -5.6780 2.00000
214 -5.6429 2.00000
215 -5.5851 2.00000
216 -5.5588 2.00000
217 -5.5472 2.00000
218 -5.4983 2.00000
219 -5.4270 2.00000
220 -5.4162 2.00000
221 -5.3638 2.00000
222 -5.3390 2.00000
223 -5.2837 2.00000
224 -5.2350 2.00000
225 -5.1356 2.00000
226 -5.0089 2.00000
227 -4.9726 2.00000
228 -4.9005 2.00000
229 -4.8687 2.00000
230 -4.7963 2.00000
231 -4.7583 2.00000
232 -4.7407 2.00000
233 -4.7188 2.00000
234 -4.5813 2.00000
235 -4.5437 2.00000
236 -4.5341 2.00000
237 -4.4767 2.00000
238 -4.4698 2.00000
239 -4.4626 2.00000
240 -4.4078 2.00000
241 -4.3780 2.00000
242 -4.3667 2.00000
243 -4.3320 2.00000
244 -4.2732 2.00000
245 -4.2085 2.00000
246 -4.1916 2.00000
247 -4.1695 2.00000
248 -4.1520 2.00000
249 -4.1068 2.00000
250 -4.0415 2.00000
251 -4.0140 2.00000
252 -3.9251 2.00000
253 -3.8690 2.00000
254 -3.7869 2.00000
255 -3.7288 2.00000
256 -3.7100 2.00000
257 -3.6941 2.00000
258 -3.6681 2.00000
259 -3.5476 2.00000
260 -3.4821 2.00000
261 -3.3419 2.00000
262 -3.3173 2.00000
263 -3.2547 2.00000
264 -3.1608 2.00000
265 -3.0902 2.00000
266 -3.0340 2.00000
267 -3.0110 2.00000
268 -2.8757 2.00000
269 -2.8545 2.00000
270 -2.7885 2.00000
271 -2.7627 2.00000
272 -2.7157 2.00002
273 -2.6917 2.00004
274 -2.6599 2.00010
275 -2.6523 2.00012
276 -2.6160 2.00034
277 -2.5734 2.00101
278 -2.5285 2.00285
279 -2.4514 2.01279
280 -2.4408 2.01527
281 -2.4181 2.02173
282 -2.4098 2.02454
283 -2.3626 2.04398
284 -2.3434 2.05286
285 -2.3185 2.06335
286 -2.1888 1.95483
287 -2.1306 1.69854
288 -2.0919 1.43844
289 -2.0428 1.04071
290 -2.0137 0.79641
291 -1.9792 0.52552
292 -1.9207 0.17233
293 -1.7669 -0.06654
294 -1.6874 -0.03261
295 -1.6489 -0.01899
296 -1.5633 -0.00400
297 -1.4959 -0.00086
298 -1.4262 -0.00013
299 -1.3662 -0.00002
300 -1.3098 -0.00000
301 -1.2942 -0.00000
302 -1.1921 -0.00000
303 -1.1369 -0.00000
304 -1.0651 -0.00000
305 -1.0279 -0.00000
306 -0.9736 -0.00000
307 -0.9449 -0.00000
308 -0.8343 -0.00000
309 -0.7913 -0.00000
310 -0.7692 -0.00000
311 -0.7309 -0.00000
312 -0.6652 -0.00000
313 -0.6112 -0.00000
314 -0.5965 -0.00000
315 -0.4876 -0.00000
316 -0.4423 -0.00000
317 -0.4185 -0.00000
318 -0.3833 -0.00000
319 -0.3036 -0.00000
320 -0.2849 -0.00000
321 -0.2383 -0.00000
322 -0.1770 -0.00000
323 -0.1555 -0.00000
324 -0.0923 -0.00000
325 -0.0416 -0.00000
326 0.0272 -0.00000
327 0.0726 -0.00000
328 0.1061 -0.00000
329 0.1238 -0.00000
330 0.1702 -0.00000
331 0.2598 -0.00000
332 0.2890 -0.00000
333 0.3303 -0.00000
334 0.3706 -0.00000
335 0.3796 -0.00000
336 0.4237 -0.00000
337 0.4719 -0.00000
338 0.5027 -0.00000
339 0.5585 -0.00000
340 0.5843 -0.00000
341 0.6161 -0.00000
342 0.6679 -0.00000
343 0.6764 -0.00000
344 0.7267 -0.00000
345 0.7420 -0.00000
346 0.7797 -0.00000
347 0.7884 -0.00000
348 0.8597 -0.00000
349 0.8946 -0.00000
350 0.9509 -0.00000
351 0.9593 -0.00000
352 0.9765 -0.00000
353 1.0277 -0.00000
354 1.0703 -0.00000
355 1.1161 -0.00000
356 1.1542 -0.00000
357 1.1773 -0.00000
358 1.2262 -0.00000
359 1.2979 -0.00000
360 1.3205 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2564 2.00000
2 -23.8098 2.00000
3 -23.7028 2.00000
4 -23.6920 2.00000
5 -23.5945 2.00000
6 -23.5764 2.00000
7 -23.4231 2.00000
8 -23.2969 2.00000
9 -23.2781 2.00000
10 -23.2033 2.00000
11 -23.1607 2.00000
12 -23.0952 2.00000
13 -23.0281 2.00000
14 -22.9154 2.00000
15 -22.8333 2.00000
16 -22.6591 2.00000
17 -22.5306 2.00000
18 -22.4193 2.00000
19 -22.2601 2.00000
20 -22.2153 2.00000
21 -22.1961 2.00000
22 -22.0434 2.00000
23 -21.9784 2.00000
24 -21.9322 2.00000
25 -21.9014 2.00000
26 -21.7710 2.00000
27 -21.7203 2.00000
28 -21.6224 2.00000
29 -21.5374 2.00000
30 -21.4241 2.00000
31 -21.3891 2.00000
32 -21.3800 2.00000
33 -21.3668 2.00000
34 -21.1217 2.00000
35 -21.0204 2.00000
36 -20.8299 2.00000
37 -20.7542 2.00000
38 -17.0812 2.00000
39 -14.9996 2.00000
40 -14.4378 2.00000
41 -13.1917 2.00000
42 -13.0484 2.00000
43 -12.9536 2.00000
44 -12.8842 2.00000
45 -12.8307 2.00000
46 -12.6553 2.00000
47 -12.5849 2.00000
48 -12.4892 2.00000
49 -12.3881 2.00000
50 -12.2512 2.00000
51 -12.2010 2.00000
52 -12.1580 2.00000
53 -12.0575 2.00000
54 -12.0364 2.00000
55 -11.9650 2.00000
56 -11.8223 2.00000
57 -11.7625 2.00000
58 -11.7419 2.00000
59 -11.6647 2.00000
60 -11.6357 2.00000
61 -11.5637 2.00000
62 -11.5186 2.00000
63 -11.4652 2.00000
64 -11.4015 2.00000
65 -11.3494 2.00000
66 -11.2956 2.00000
67 -11.2554 2.00000
68 -11.2210 2.00000
69 -11.1579 2.00000
70 -11.1433 2.00000
71 -11.0947 2.00000
72 -10.9890 2.00000
73 -10.8457 2.00000
74 -10.6806 2.00000
75 -10.6355 2.00000
76 -10.5905 2.00000
77 -10.5040 2.00000
78 -10.4654 2.00000
79 -10.4312 2.00000
80 -10.3887 2.00000
81 -10.2477 2.00000
82 -10.2121 2.00000
83 -10.1926 2.00000
84 -10.1644 2.00000
85 -10.1230 2.00000
86 -10.0668 2.00000
87 -10.0361 2.00000
88 -9.9633 2.00000
89 -9.9372 2.00000
90 -9.9060 2.00000
91 -9.8736 2.00000
92 -9.8223 2.00000
93 -9.8053 2.00000
94 -9.7578 2.00000
95 -9.7197 2.00000
96 -9.6787 2.00000
97 -9.6343 2.00000
98 -9.5953 2.00000
99 -9.5623 2.00000
100 -9.5086 2.00000
101 -9.4954 2.00000
102 -9.4710 2.00000
103 -9.4113 2.00000
104 -9.3344 2.00000
105 -9.2906 2.00000
106 -9.2532 2.00000
107 -9.2031 2.00000
108 -9.1556 2.00000
109 -9.1181 2.00000
110 -9.0857 2.00000
111 -9.0528 2.00000
112 -9.0207 2.00000
113 -8.9839 2.00000
114 -8.9170 2.00000
115 -8.8930 2.00000
116 -8.8426 2.00000
117 -8.7719 2.00000
118 -8.7305 2.00000
119 -8.6907 2.00000
120 -8.6772 2.00000
121 -8.6168 2.00000
122 -8.5885 2.00000
123 -8.5557 2.00000
124 -8.5290 2.00000
125 -8.4783 2.00000
126 -8.4311 2.00000
127 -8.4078 2.00000
128 -8.3762 2.00000
129 -8.3507 2.00000
130 -8.2984 2.00000
131 -8.2747 2.00000
132 -8.2357 2.00000
133 -8.1498 2.00000
134 -8.1358 2.00000
135 -8.1109 2.00000
136 -8.0995 2.00000
137 -8.0594 2.00000
138 -8.0373 2.00000
139 -7.9928 2.00000
140 -7.9794 2.00000
141 -7.9528 2.00000
142 -7.8947 2.00000
143 -7.8606 2.00000
144 -7.8351 2.00000
145 -7.7902 2.00000
146 -7.7505 2.00000
147 -7.7233 2.00000
148 -7.6836 2.00000
149 -7.6357 2.00000
150 -7.5815 2.00000
151 -7.5526 2.00000
152 -7.5261 2.00000
153 -7.4682 2.00000
154 -7.4521 2.00000
155 -7.4104 2.00000
156 -7.3679 2.00000
157 -7.3417 2.00000
158 -7.3080 2.00000
159 -7.2834 2.00000
160 -7.2517 2.00000
161 -7.2372 2.00000
162 -7.1994 2.00000
163 -7.1890 2.00000
164 -7.1595 2.00000
165 -7.1280 2.00000
166 -7.0989 2.00000
167 -7.0874 2.00000
168 -7.0566 2.00000
169 -7.0043 2.00000
170 -6.9837 2.00000
171 -6.9422 2.00000
172 -6.9059 2.00000
173 -6.8822 2.00000
174 -6.8560 2.00000
175 -6.8462 2.00000
176 -6.8380 2.00000
177 -6.8287 2.00000
178 -6.8230 2.00000
179 -6.7723 2.00000
180 -6.7631 2.00000
181 -6.7179 2.00000
182 -6.6870 2.00000
183 -6.6326 2.00000
184 -6.6043 2.00000
185 -6.5621 2.00000
186 -6.5371 2.00000
187 -6.5071 2.00000
188 -6.4930 2.00000
189 -6.4574 2.00000
190 -6.4262 2.00000
191 -6.3949 2.00000
192 -6.3763 2.00000
193 -6.3293 2.00000
194 -6.2819 2.00000
195 -6.2298 2.00000
196 -6.2174 2.00000
197 -6.1903 2.00000
198 -6.1485 2.00000
199 -6.1180 2.00000
200 -6.0839 2.00000
201 -6.0383 2.00000
202 -6.0031 2.00000
203 -5.9668 2.00000
204 -5.9379 2.00000
205 -5.9120 2.00000
206 -5.8864 2.00000
207 -5.8486 2.00000
208 -5.8366 2.00000
209 -5.7891 2.00000
210 -5.7603 2.00000
211 -5.7052 2.00000
212 -5.6519 2.00000
213 -5.6182 2.00000
214 -5.5951 2.00000
215 -5.5585 2.00000
216 -5.5420 2.00000
217 -5.4992 2.00000
218 -5.4514 2.00000
219 -5.4266 2.00000
220 -5.3836 2.00000
221 -5.3306 2.00000
222 -5.2838 2.00000
223 -5.1993 2.00000
224 -5.1499 2.00000
225 -5.0979 2.00000
226 -5.0603 2.00000
227 -5.0155 2.00000
228 -4.9884 2.00000
229 -4.9220 2.00000
230 -4.8856 2.00000
231 -4.8717 2.00000
232 -4.8285 2.00000
233 -4.8043 2.00000
234 -4.7121 2.00000
235 -4.6808 2.00000
236 -4.6719 2.00000
237 -4.6236 2.00000
238 -4.5852 2.00000
239 -4.5192 2.00000
240 -4.4983 2.00000
241 -4.4389 2.00000
242 -4.3594 2.00000
243 -4.2809 2.00000
244 -4.2236 2.00000
245 -4.1445 2.00000
246 -4.1289 2.00000
247 -4.0130 2.00000
248 -3.9997 2.00000
249 -3.9606 2.00000
250 -3.9149 2.00000
251 -3.8696 2.00000
252 -3.8378 2.00000
253 -3.7939 2.00000
254 -3.7709 2.00000
255 -3.6990 2.00000
256 -3.6526 2.00000
257 -3.5907 2.00000
258 -3.5177 2.00000
259 -3.4838 2.00000
260 -3.4365 2.00000
261 -3.3826 2.00000
262 -3.3211 2.00000
263 -3.2688 2.00000
264 -3.2271 2.00000
265 -3.1855 2.00000
266 -3.0731 2.00000
267 -2.9532 2.00000
268 -2.9282 2.00000
269 -2.9017 2.00000
270 -2.8610 2.00000
271 -2.8245 2.00000
272 -2.7618 2.00000
273 -2.7217 2.00001
274 -2.6430 2.00016
275 -2.6156 2.00034
276 -2.5744 2.00099
277 -2.5154 2.00377
278 -2.5037 2.00481
279 -2.4836 2.00715
280 -2.4431 2.01470
281 -2.4038 2.02669
282 -2.3498 2.04991
283 -2.3240 2.06124
284 -2.2666 2.06863
285 -2.2342 2.04614
286 -2.2094 2.00658
287 -2.1876 1.95113
288 -2.1382 1.74138
289 -2.0903 1.42658
290 -2.0071 0.74201
291 -1.9160 0.15117
292 -1.8406 -0.04735
293 -1.8013 -0.07036
294 -1.7633 -0.06540
295 -1.6829 -0.03079
296 -1.6304 -0.01412
297 -1.5740 -0.00499
298 -1.4798 -0.00057
299 -1.4346 -0.00017
300 -1.3919 -0.00005
301 -1.3124 -0.00000
302 -1.2298 -0.00000
303 -1.1760 -0.00000
304 -1.0664 -0.00000
305 -1.0158 -0.00000
306 -0.9691 -0.00000
307 -0.8939 -0.00000
308 -0.8404 -0.00000
309 -0.8138 -0.00000
310 -0.7799 -0.00000
311 -0.7144 -0.00000
312 -0.6592 -0.00000
313 -0.5460 -0.00000
314 -0.5291 -0.00000
315 -0.4880 -0.00000
316 -0.4373 -0.00000
317 -0.3644 -0.00000
318 -0.3137 -0.00000
319 -0.2707 -0.00000
320 -0.2380 -0.00000
321 -0.1662 -0.00000
322 -0.1136 -0.00000
323 -0.1030 -0.00000
324 -0.0497 -0.00000
325 -0.0120 -0.00000
326 0.0425 -0.00000
327 0.0777 -0.00000
328 0.0843 -0.00000
329 0.1430 -0.00000
330 0.1830 -0.00000
331 0.2089 -0.00000
332 0.2658 -0.00000
333 0.2997 -0.00000
334 0.3548 -0.00000
335 0.3932 -0.00000
336 0.4471 -0.00000
337 0.4715 -0.00000
338 0.5140 -0.00000
339 0.5433 -0.00000
340 0.5760 -0.00000
341 0.6224 -0.00000
342 0.6641 -0.00000
343 0.7028 -0.00000
344 0.7366 -0.00000
345 0.7588 -0.00000
346 0.7948 -0.00000
347 0.8237 -0.00000
348 0.9287 -0.00000
349 0.9499 -0.00000
350 0.9931 -0.00000
351 1.0070 -0.00000
352 1.0330 -0.00000
353 1.0555 -0.00000
354 1.0831 -0.00000
355 1.1176 -0.00000
356 1.1365 -0.00000
357 1.1965 -0.00000
358 1.2057 -0.00000
359 1.2420 -0.00000
360 1.2834 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2566 2.00000
2 -23.8103 2.00000
3 -23.7097 2.00000
4 -23.6892 2.00000
5 -23.5887 2.00000
6 -23.5687 2.00000
7 -23.4245 2.00000
8 -23.3143 2.00000
9 -23.2729 2.00000
10 -23.2102 2.00000
11 -23.1529 2.00000
12 -23.0935 2.00000
13 -23.0274 2.00000
14 -22.9125 2.00000
15 -22.8346 2.00000
16 -22.6610 2.00000
17 -22.5308 2.00000
18 -22.4159 2.00000
19 -22.2548 2.00000
20 -22.2202 2.00000
21 -22.1995 2.00000
22 -22.0450 2.00000
23 -21.9786 2.00000
24 -21.9295 2.00000
25 -21.9017 2.00000
26 -21.7714 2.00000
27 -21.7155 2.00000
28 -21.6224 2.00000
29 -21.5418 2.00000
30 -21.4236 2.00000
31 -21.3893 2.00000
32 -21.3798 2.00000
33 -21.3668 2.00000
34 -21.1216 2.00000
35 -21.0205 2.00000
36 -20.8299 2.00000
37 -20.7542 2.00000
38 -17.0812 2.00000
39 -14.9996 2.00000
40 -14.4378 2.00000
41 -13.2531 2.00000
42 -13.1302 2.00000
43 -12.9494 2.00000
44 -12.7392 2.00000
45 -12.6126 2.00000
46 -12.5510 2.00000
47 -12.5460 2.00000
48 -12.4619 2.00000
49 -12.4261 2.00000
50 -12.3908 2.00000
51 -12.3168 2.00000
52 -12.2766 2.00000
53 -12.1911 2.00000
54 -12.1128 2.00000
55 -11.9292 2.00000
56 -11.8055 2.00000
57 -11.7942 2.00000
58 -11.7238 2.00000
59 -11.6844 2.00000
60 -11.6225 2.00000
61 -11.6121 2.00000
62 -11.4704 2.00000
63 -11.4428 2.00000
64 -11.3799 2.00000
65 -11.3118 2.00000
66 -11.2937 2.00000
67 -11.2112 2.00000
68 -11.1675 2.00000
69 -11.1315 2.00000
70 -11.0951 2.00000
71 -11.0408 2.00000
72 -10.9561 2.00000
73 -10.9325 2.00000
74 -10.7192 2.00000
75 -10.6654 2.00000
76 -10.5780 2.00000
77 -10.5010 2.00000
78 -10.4793 2.00000
79 -10.4658 2.00000
80 -10.3789 2.00000
81 -10.3167 2.00000
82 -10.2716 2.00000
83 -10.2112 2.00000
84 -10.1637 2.00000
85 -10.0992 2.00000
86 -10.0663 2.00000
87 -10.0257 2.00000
88 -9.9557 2.00000
89 -9.9289 2.00000
90 -9.8748 2.00000
91 -9.8493 2.00000
92 -9.7670 2.00000
93 -9.7560 2.00000
94 -9.7256 2.00000
95 -9.6910 2.00000
96 -9.6526 2.00000
97 -9.6086 2.00000
98 -9.5781 2.00000
99 -9.5279 2.00000
100 -9.4946 2.00000
101 -9.4733 2.00000
102 -9.4189 2.00000
103 -9.3960 2.00000
104 -9.3532 2.00000
105 -9.3053 2.00000
106 -9.2002 2.00000
107 -9.1564 2.00000
108 -9.1442 2.00000
109 -9.1166 2.00000
110 -9.0872 2.00000
111 -9.0438 2.00000
112 -9.0194 2.00000
113 -8.9736 2.00000
114 -8.9287 2.00000
115 -8.8739 2.00000
116 -8.8357 2.00000
117 -8.8132 2.00000
118 -8.7376 2.00000
119 -8.7075 2.00000
120 -8.6759 2.00000
121 -8.6163 2.00000
122 -8.5824 2.00000
123 -8.5711 2.00000
124 -8.5363 2.00000
125 -8.5180 2.00000
126 -8.4721 2.00000
127 -8.4498 2.00000
128 -8.4178 2.00000
129 -8.3982 2.00000
130 -8.3730 2.00000
131 -8.3226 2.00000
132 -8.2787 2.00000
133 -8.2247 2.00000
134 -8.2072 2.00000
135 -8.1616 2.00000
136 -8.1169 2.00000
137 -8.0838 2.00000
138 -8.0700 2.00000
139 -8.0066 2.00000
140 -7.9906 2.00000
141 -7.9699 2.00000
142 -7.9514 2.00000
143 -7.8887 2.00000
144 -7.8400 2.00000
145 -7.8253 2.00000
146 -7.7836 2.00000
147 -7.7688 2.00000
148 -7.7018 2.00000
149 -7.6521 2.00000
150 -7.6321 2.00000
151 -7.5837 2.00000
152 -7.5171 2.00000
153 -7.4736 2.00000
154 -7.4437 2.00000
155 -7.4057 2.00000
156 -7.3329 2.00000
157 -7.2968 2.00000
158 -7.2738 2.00000
159 -7.2553 2.00000
160 -7.2198 2.00000
161 -7.1914 2.00000
162 -7.1564 2.00000
163 -7.1410 2.00000
164 -7.1322 2.00000
165 -7.0998 2.00000
166 -7.0868 2.00000
167 -7.0534 2.00000
168 -7.0425 2.00000
169 -7.0038 2.00000
170 -6.9695 2.00000
171 -6.9404 2.00000
172 -6.9110 2.00000
173 -6.8864 2.00000
174 -6.8612 2.00000
175 -6.8556 2.00000
176 -6.8382 2.00000
177 -6.8287 2.00000
178 -6.7999 2.00000
179 -6.7593 2.00000
180 -6.7268 2.00000
181 -6.6746 2.00000
182 -6.6348 2.00000
183 -6.5968 2.00000
184 -6.5802 2.00000
185 -6.5366 2.00000
186 -6.5160 2.00000
187 -6.4961 2.00000
188 -6.4671 2.00000
189 -6.4044 2.00000
190 -6.3878 2.00000
191 -6.3656 2.00000
192 -6.3074 2.00000
193 -6.2747 2.00000
194 -6.2674 2.00000
195 -6.2116 2.00000
196 -6.1950 2.00000
197 -6.1817 2.00000
198 -6.1415 2.00000
199 -6.1067 2.00000
200 -6.0708 2.00000
201 -6.0515 2.00000
202 -6.0028 2.00000
203 -5.9864 2.00000
204 -5.9717 2.00000
205 -5.9455 2.00000
206 -5.9236 2.00000
207 -5.8915 2.00000
208 -5.8506 2.00000
209 -5.8241 2.00000
210 -5.7923 2.00000
211 -5.7190 2.00000
212 -5.6940 2.00000
213 -5.6552 2.00000
214 -5.6355 2.00000
215 -5.5995 2.00000
216 -5.5683 2.00000
217 -5.5378 2.00000
218 -5.5190 2.00000
219 -5.4659 2.00000
220 -5.4232 2.00000
221 -5.4057 2.00000
222 -5.3242 2.00000
223 -5.2050 2.00000
224 -5.0957 2.00000
225 -5.0339 2.00000
226 -4.9596 2.00000
227 -4.8791 2.00000
228 -4.8648 2.00000
229 -4.8546 2.00000
230 -4.7777 2.00000
231 -4.7345 2.00000
232 -4.7138 2.00000
233 -4.6892 2.00000
234 -4.6546 2.00000
235 -4.5783 2.00000
236 -4.5533 2.00000
237 -4.5182 2.00000
238 -4.5124 2.00000
239 -4.4723 2.00000
240 -4.4531 2.00000
241 -4.4133 2.00000
242 -4.3711 2.00000
243 -4.3484 2.00000
244 -4.2829 2.00000
245 -4.2661 2.00000
246 -4.2384 2.00000
247 -4.1790 2.00000
248 -4.1643 2.00000
249 -4.1344 2.00000
250 -4.0909 2.00000
251 -4.0498 2.00000
252 -4.0029 2.00000
253 -3.9384 2.00000
254 -3.8524 2.00000
255 -3.7181 2.00000
256 -3.6817 2.00000
257 -3.5820 2.00000
258 -3.5062 2.00000
259 -3.4822 2.00000
260 -3.4732 2.00000
261 -3.3570 2.00000
262 -3.3219 2.00000
263 -3.2695 2.00000
264 -3.2118 2.00000
265 -3.1490 2.00000
266 -3.0079 2.00000
267 -2.9340 2.00000
268 -2.8895 2.00000
269 -2.8346 2.00000
270 -2.7866 2.00000
271 -2.7616 2.00000
272 -2.7078 2.00002
273 -2.6840 2.00005
274 -2.6490 2.00014
275 -2.6060 2.00044
276 -2.5920 2.00064
277 -2.5364 2.00240
278 -2.5165 2.00369
279 -2.4895 2.00638
280 -2.4833 2.00719
281 -2.4395 2.01558
282 -2.4249 2.01963
283 -2.3794 2.03649
284 -2.3507 2.04948
285 -2.3266 2.06020
286 -2.3014 2.06861
287 -2.2803 2.07086
288 -2.1727 1.90066
289 -2.1309 1.70042
290 -1.8779 0.01987
291 -1.8167 -0.06585
292 -1.7339 -0.05345
293 -1.7249 -0.04933
294 -1.6629 -0.02343
295 -1.6064 -0.00930
296 -1.5462 -0.00278
297 -1.5159 -0.00140
298 -1.4075 -0.00008
299 -1.3975 -0.00006
300 -1.3506 -0.00001
301 -1.2379 -0.00000
302 -1.2024 -0.00000
303 -1.1311 -0.00000
304 -1.0495 -0.00000
305 -1.0200 -0.00000
306 -0.9341 -0.00000
307 -0.9197 -0.00000
308 -0.8697 -0.00000
309 -0.8207 -0.00000
310 -0.7888 -0.00000
311 -0.7329 -0.00000
312 -0.6876 -0.00000
313 -0.6480 -0.00000
314 -0.5923 -0.00000
315 -0.5361 -0.00000
316 -0.4738 -0.00000
317 -0.4299 -0.00000
318 -0.3934 -0.00000
319 -0.3477 -0.00000
320 -0.2821 -0.00000
321 -0.2140 -0.00000
322 -0.1859 -0.00000
323 -0.1015 -0.00000
324 -0.0642 -0.00000
325 -0.0295 -0.00000
326 -0.0095 -0.00000
327 0.0684 -0.00000
328 0.1290 -0.00000
329 0.1820 -0.00000
330 0.1934 -0.00000
331 0.2479 -0.00000
332 0.2810 -0.00000
333 0.3055 -0.00000
334 0.3361 -0.00000
335 0.3721 -0.00000
336 0.3861 -0.00000
337 0.4177 -0.00000
338 0.4598 -0.00000
339 0.5013 -0.00000
340 0.5547 -0.00000
341 0.5810 -0.00000
342 0.6236 -0.00000
343 0.6660 -0.00000
344 0.7135 -0.00000
345 0.7496 -0.00000
346 0.8094 -0.00000
347 0.8597 -0.00000
348 0.8784 -0.00000
349 0.9421 -0.00000
350 0.9646 -0.00000
351 1.0035 -0.00000
352 1.0287 -0.00000
353 1.0622 -0.00000
354 1.1063 -0.00000
355 1.1268 -0.00000
356 1.1776 -0.00000
357 1.1949 -0.00000
358 1.2334 -0.00000
359 1.2635 -0.00000
360 1.2939 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2564 2.00000
2 -23.8097 2.00000
3 -23.7039 2.00000
4 -23.6910 2.00000
5 -23.5962 2.00000
6 -23.5749 2.00000
7 -23.4209 2.00000
8 -23.3002 2.00000
9 -23.2764 2.00000
10 -23.2119 2.00000
11 -23.1466 2.00000
12 -23.1010 2.00000
13 -23.0303 2.00000
14 -22.9112 2.00000
15 -22.8353 2.00000
16 -22.6593 2.00000
17 -22.5307 2.00000
18 -22.4193 2.00000
19 -22.2589 2.00000
20 -22.2155 2.00000
21 -22.1972 2.00000
22 -22.0426 2.00000
23 -21.9784 2.00000
24 -21.9323 2.00000
25 -21.9017 2.00000
26 -21.7708 2.00000
27 -21.7204 2.00000
28 -21.6223 2.00000
29 -21.5374 2.00000
30 -21.4241 2.00000
31 -21.3893 2.00000
32 -21.3798 2.00000
33 -21.3668 2.00000
34 -21.1216 2.00000
35 -21.0204 2.00000
36 -20.8299 2.00000
37 -20.7542 2.00000
38 -17.0812 2.00000
39 -14.9995 2.00000
40 -14.4378 2.00000
41 -13.1804 2.00000
42 -13.0726 2.00000
43 -12.9648 2.00000
44 -12.8841 2.00000
45 -12.7539 2.00000
46 -12.6976 2.00000
47 -12.6166 2.00000
48 -12.4997 2.00000
49 -12.3415 2.00000
50 -12.2484 2.00000
51 -12.2059 2.00000
52 -12.1656 2.00000
53 -12.0859 2.00000
54 -11.9911 2.00000
55 -11.9588 2.00000
56 -11.8421 2.00000
57 -11.7742 2.00000
58 -11.6963 2.00000
59 -11.6727 2.00000
60 -11.6412 2.00000
61 -11.5765 2.00000
62 -11.5390 2.00000
63 -11.4873 2.00000
64 -11.4347 2.00000
65 -11.3818 2.00000
66 -11.3505 2.00000
67 -11.2232 2.00000
68 -11.1822 2.00000
69 -11.1602 2.00000
70 -11.1145 2.00000
71 -10.9853 2.00000
72 -10.9116 2.00000
73 -10.8629 2.00000
74 -10.7984 2.00000
75 -10.6216 2.00000
76 -10.5894 2.00000
77 -10.4983 2.00000
78 -10.4755 2.00000
79 -10.4053 2.00000
80 -10.3795 2.00000
81 -10.2830 2.00000
82 -10.2476 2.00000
83 -10.1978 2.00000
84 -10.1540 2.00000
85 -10.1148 2.00000
86 -10.0881 2.00000
87 -10.0498 2.00000
88 -9.9746 2.00000
89 -9.9346 2.00000
90 -9.9162 2.00000
91 -9.8811 2.00000
92 -9.8040 2.00000
93 -9.7970 2.00000
94 -9.7562 2.00000
95 -9.7083 2.00000
96 -9.6779 2.00000
97 -9.6247 2.00000
98 -9.5846 2.00000
99 -9.5740 2.00000
100 -9.5217 2.00000
101 -9.4892 2.00000
102 -9.4317 2.00000
103 -9.4013 2.00000
104 -9.3724 2.00000
105 -9.2859 2.00000
106 -9.2321 2.00000
107 -9.1932 2.00000
108 -9.1693 2.00000
109 -9.1352 2.00000
110 -9.0656 2.00000
111 -9.0292 2.00000
112 -9.0222 2.00000
113 -8.9725 2.00000
114 -8.9500 2.00000
115 -8.8967 2.00000
116 -8.8420 2.00000
117 -8.7556 2.00000
118 -8.7468 2.00000
119 -8.7006 2.00000
120 -8.6421 2.00000
121 -8.6216 2.00000
122 -8.5840 2.00000
123 -8.5409 2.00000
124 -8.5082 2.00000
125 -8.4717 2.00000
126 -8.4496 2.00000
127 -8.4192 2.00000
128 -8.3908 2.00000
129 -8.3519 2.00000
130 -8.3183 2.00000
131 -8.2769 2.00000
132 -8.2505 2.00000
133 -8.1697 2.00000
134 -8.1459 2.00000
135 -8.1161 2.00000
136 -8.0961 2.00000
137 -8.0429 2.00000
138 -8.0370 2.00000
139 -7.9996 2.00000
140 -7.9714 2.00000
141 -7.9358 2.00000
142 -7.9101 2.00000
143 -7.8640 2.00000
144 -7.8088 2.00000
145 -7.7835 2.00000
146 -7.7701 2.00000
147 -7.7053 2.00000
148 -7.6626 2.00000
149 -7.6202 2.00000
150 -7.5758 2.00000
151 -7.5692 2.00000
152 -7.5137 2.00000
153 -7.4896 2.00000
154 -7.4525 2.00000
155 -7.4025 2.00000
156 -7.3926 2.00000
157 -7.3462 2.00000
158 -7.3022 2.00000
159 -7.2871 2.00000
160 -7.2611 2.00000
161 -7.2446 2.00000
162 -7.1946 2.00000
163 -7.1817 2.00000
164 -7.1550 2.00000
165 -7.1152 2.00000
166 -7.0897 2.00000
167 -7.0688 2.00000
168 -7.0330 2.00000
169 -6.9981 2.00000
170 -6.9719 2.00000
171 -6.9539 2.00000
172 -6.9253 2.00000
173 -6.8926 2.00000
174 -6.8587 2.00000
175 -6.8550 2.00000
176 -6.8383 2.00000
177 -6.8290 2.00000
178 -6.8273 2.00000
179 -6.7758 2.00000
180 -6.7520 2.00000
181 -6.7251 2.00000
182 -6.6927 2.00000
183 -6.6675 2.00000
184 -6.6359 2.00000
185 -6.5777 2.00000
186 -6.5297 2.00000
187 -6.5198 2.00000
188 -6.4731 2.00000
189 -6.4618 2.00000
190 -6.4245 2.00000
191 -6.3981 2.00000
192 -6.3689 2.00000
193 -6.3016 2.00000
194 -6.2838 2.00000
195 -6.2428 2.00000
196 -6.2168 2.00000
197 -6.1695 2.00000
198 -6.1520 2.00000
199 -6.1186 2.00000
200 -6.0830 2.00000
201 -6.0428 2.00000
202 -6.0239 2.00000
203 -5.9728 2.00000
204 -5.9523 2.00000
205 -5.9005 2.00000
206 -5.8918 2.00000
207 -5.8563 2.00000
208 -5.8143 2.00000
209 -5.8028 2.00000
210 -5.7589 2.00000
211 -5.7256 2.00000
212 -5.6903 2.00000
213 -5.6246 2.00000
214 -5.5949 2.00000
215 -5.5569 2.00000
216 -5.5356 2.00000
217 -5.4981 2.00000
218 -5.4678 2.00000
219 -5.4147 2.00000
220 -5.4027 2.00000
221 -5.3124 2.00000
222 -5.2290 2.00000
223 -5.1697 2.00000
224 -5.1267 2.00000
225 -5.1209 2.00000
226 -5.0182 2.00000
227 -4.9778 2.00000
228 -4.9397 2.00000
229 -4.8995 2.00000
230 -4.8717 2.00000
231 -4.8241 2.00000
232 -4.7905 2.00000
233 -4.7719 2.00000
234 -4.7455 2.00000
235 -4.6955 2.00000
236 -4.6425 2.00000
237 -4.6025 2.00000
238 -4.5552 2.00000
239 -4.5298 2.00000
240 -4.4305 2.00000
241 -4.3956 2.00000
242 -4.3751 2.00000
243 -4.3483 2.00000
244 -4.2522 2.00000
245 -4.2063 2.00000
246 -4.1792 2.00000
247 -4.1361 2.00000
248 -4.0956 2.00000
249 -4.0495 2.00000
250 -3.9849 2.00000
251 -3.9429 2.00000
252 -3.8816 2.00000
253 -3.8162 2.00000
254 -3.7220 2.00000
255 -3.6785 2.00000
256 -3.6186 2.00000
257 -3.5384 2.00000
258 -3.5055 2.00000
259 -3.4360 2.00000
260 -3.3665 2.00000
261 -3.3431 2.00000
262 -3.3059 2.00000
263 -3.2496 2.00000
264 -3.2265 2.00000
265 -3.1861 2.00000
266 -3.0833 2.00000
267 -2.9819 2.00000
268 -2.9569 2.00000
269 -2.9117 2.00000
270 -2.8626 2.00000
271 -2.7835 2.00000
272 -2.7027 2.00003
273 -2.6938 2.00004
274 -2.6618 2.00009
275 -2.6222 2.00029
276 -2.5525 2.00166
277 -2.5435 2.00204
278 -2.5190 2.00350
279 -2.4749 2.00842
280 -2.4637 2.01032
281 -2.4103 2.02434
282 -2.3627 2.04393
283 -2.3381 2.05523
284 -2.3241 2.06118
285 -2.2660 2.06845
286 -2.2055 1.99820
287 -2.1738 1.90487
288 -2.1077 1.55220
289 -2.0819 1.36218
290 -2.0422 1.03563
291 -1.9904 0.60998
292 -1.8208 -0.06376
293 -1.7924 -0.07091
294 -1.7086 -0.04184
295 -1.6550 -0.02084
296 -1.5652 -0.00416
297 -1.4899 -0.00074
298 -1.4053 -0.00007
299 -1.3802 -0.00003
300 -1.3561 -0.00002
301 -1.3167 -0.00000
302 -1.2478 -0.00000
303 -1.1969 -0.00000
304 -1.0650 -0.00000
305 -1.0448 -0.00000
306 -0.9804 -0.00000
307 -0.9133 -0.00000
308 -0.8655 -0.00000
309 -0.8027 -0.00000
310 -0.7693 -0.00000
311 -0.7204 -0.00000
312 -0.6499 -0.00000
313 -0.5723 -0.00000
314 -0.5535 -0.00000
315 -0.4761 -0.00000
316 -0.4490 -0.00000
317 -0.4041 -0.00000
318 -0.3340 -0.00000
319 -0.3027 -0.00000
320 -0.2424 -0.00000
321 -0.2056 -0.00000
322 -0.1363 -0.00000
323 -0.1021 -0.00000
324 -0.0555 -0.00000
325 0.0233 -0.00000
326 0.0472 -0.00000
327 0.0881 -0.00000
328 0.1173 -0.00000
329 0.1745 -0.00000
330 0.2071 -0.00000
331 0.2631 -0.00000
332 0.3083 -0.00000
333 0.3382 -0.00000
334 0.3884 -0.00000
335 0.4320 -0.00000
336 0.4502 -0.00000
337 0.4963 -0.00000
338 0.5174 -0.00000
339 0.5297 -0.00000
340 0.5764 -0.00000
341 0.5967 -0.00000
342 0.6271 -0.00000
343 0.6644 -0.00000
344 0.7005 -0.00000
345 0.7082 -0.00000
346 0.7525 -0.00000
347 0.8005 -0.00000
348 0.8253 -0.00000
349 0.8780 -0.00000
350 0.9240 -0.00000
351 0.9613 -0.00000
352 0.9729 -0.00000
353 0.9884 -0.00000
354 1.0515 -0.00000
355 1.0723 -0.00000
356 1.1549 -0.00000
357 1.1621 -0.00000
358 1.2123 -0.00000
359 1.2439 -0.00000
360 1.2636 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2564 2.00000
2 -23.8097 2.00000
3 -23.7035 2.00000
4 -23.6916 2.00000
5 -23.5961 2.00000
6 -23.5747 2.00000
7 -23.4217 2.00000
8 -23.3004 2.00000
9 -23.2756 2.00000
10 -23.2093 2.00000
11 -23.1497 2.00000
12 -23.1012 2.00000
13 -23.0303 2.00000
14 -22.9092 2.00000
15 -22.8366 2.00000
16 -22.6592 2.00000
17 -22.5307 2.00000
18 -22.4191 2.00000
19 -22.2600 2.00000
20 -22.2147 2.00000
21 -22.1973 2.00000
22 -22.0427 2.00000
23 -21.9785 2.00000
24 -21.9323 2.00000
25 -21.9017 2.00000
26 -21.7708 2.00000
27 -21.7204 2.00000
28 -21.6224 2.00000
29 -21.5374 2.00000
30 -21.4241 2.00000
31 -21.3893 2.00000
32 -21.3798 2.00000
33 -21.3668 2.00000
34 -21.1217 2.00000
35 -21.0204 2.00000
36 -20.8299 2.00000
37 -20.7542 2.00000
38 -17.0812 2.00000
39 -14.9996 2.00000
40 -14.4378 2.00000
41 -13.1914 2.00000
42 -13.0300 2.00000
43 -12.9711 2.00000
44 -12.9030 2.00000
45 -12.8267 2.00000
46 -12.6664 2.00000
47 -12.5281 2.00000
48 -12.4967 2.00000
49 -12.3971 2.00000
50 -12.2580 2.00000
51 -12.2194 2.00000
52 -12.1839 2.00000
53 -12.0536 2.00000
54 -11.9779 2.00000
55 -11.9163 2.00000
56 -11.8576 2.00000
57 -11.8176 2.00000
58 -11.7305 2.00000
59 -11.6633 2.00000
60 -11.6471 2.00000
61 -11.5636 2.00000
62 -11.5220 2.00000
63 -11.4519 2.00000
64 -11.4082 2.00000
65 -11.3729 2.00000
66 -11.3484 2.00000
67 -11.2562 2.00000
68 -11.2135 2.00000
69 -11.1830 2.00000
70 -11.1281 2.00000
71 -11.0420 2.00000
72 -10.9363 2.00000
73 -10.7135 2.00000
74 -10.6924 2.00000
75 -10.6238 2.00000
76 -10.5859 2.00000
77 -10.5532 2.00000
78 -10.4720 2.00000
79 -10.4492 2.00000
80 -10.3771 2.00000
81 -10.3464 2.00000
82 -10.2728 2.00000
83 -10.2085 2.00000
84 -10.1776 2.00000
85 -10.1221 2.00000
86 -10.0885 2.00000
87 -10.0379 2.00000
88 -9.9788 2.00000
89 -9.9357 2.00000
90 -9.9052 2.00000
91 -9.8528 2.00000
92 -9.8126 2.00000
93 -9.7631 2.00000
94 -9.7307 2.00000
95 -9.7025 2.00000
96 -9.6619 2.00000
97 -9.6296 2.00000
98 -9.5850 2.00000
99 -9.5711 2.00000
100 -9.5142 2.00000
101 -9.4871 2.00000
102 -9.4514 2.00000
103 -9.4078 2.00000
104 -9.3461 2.00000
105 -9.2642 2.00000
106 -9.2363 2.00000
107 -9.2167 2.00000
108 -9.1820 2.00000
109 -9.1289 2.00000
110 -9.0853 2.00000
111 -9.0566 2.00000
112 -9.0194 2.00000
113 -8.9892 2.00000
114 -8.9183 2.00000
115 -8.8709 2.00000
116 -8.8413 2.00000
117 -8.7591 2.00000
118 -8.7430 2.00000
119 -8.7195 2.00000
120 -8.6557 2.00000
121 -8.6466 2.00000
122 -8.5956 2.00000
123 -8.5376 2.00000
124 -8.5209 2.00000
125 -8.4716 2.00000
126 -8.4383 2.00000
127 -8.4141 2.00000
128 -8.3832 2.00000
129 -8.3169 2.00000
130 -8.2928 2.00000
131 -8.2568 2.00000
132 -8.2460 2.00000
133 -8.2155 2.00000
134 -8.1505 2.00000
135 -8.1305 2.00000
136 -8.0804 2.00000
137 -8.0518 2.00000
138 -8.0233 2.00000
139 -7.9910 2.00000
140 -7.9808 2.00000
141 -7.9324 2.00000
142 -7.8979 2.00000
143 -7.8666 2.00000
144 -7.8472 2.00000
145 -7.7892 2.00000
146 -7.7684 2.00000
147 -7.6994 2.00000
148 -7.6667 2.00000
149 -7.6389 2.00000
150 -7.5827 2.00000
151 -7.5428 2.00000
152 -7.5308 2.00000
153 -7.4594 2.00000
154 -7.4271 2.00000
155 -7.3945 2.00000
156 -7.3616 2.00000
157 -7.3446 2.00000
158 -7.3208 2.00000
159 -7.2966 2.00000
160 -7.2704 2.00000
161 -7.2535 2.00000
162 -7.2220 2.00000
163 -7.1717 2.00000
164 -7.1516 2.00000
165 -7.1212 2.00000
166 -7.0929 2.00000
167 -7.0740 2.00000
168 -7.0485 2.00000
169 -6.9960 2.00000
170 -6.9805 2.00000
171 -6.9372 2.00000
172 -6.9183 2.00000
173 -6.8664 2.00000
174 -6.8554 2.00000
175 -6.8433 2.00000
176 -6.8382 2.00000
177 -6.8286 2.00000
178 -6.8091 2.00000
179 -6.7848 2.00000
180 -6.7668 2.00000
181 -6.7457 2.00000
182 -6.7010 2.00000
183 -6.6597 2.00000
184 -6.6104 2.00000
185 -6.5875 2.00000
186 -6.5520 2.00000
187 -6.5285 2.00000
188 -6.4942 2.00000
189 -6.4586 2.00000
190 -6.4251 2.00000
191 -6.4023 2.00000
192 -6.3723 2.00000
193 -6.3057 2.00000
194 -6.2681 2.00000
195 -6.2276 2.00000
196 -6.2126 2.00000
197 -6.1797 2.00000
198 -6.1311 2.00000
199 -6.1148 2.00000
200 -6.0848 2.00000
201 -6.0342 2.00000
202 -6.0023 2.00000
203 -5.9631 2.00000
204 -5.9502 2.00000
205 -5.9244 2.00000
206 -5.8940 2.00000
207 -5.8738 2.00000
208 -5.8228 2.00000
209 -5.8096 2.00000
210 -5.7733 2.00000
211 -5.7227 2.00000
212 -5.6708 2.00000
213 -5.6244 2.00000
214 -5.6060 2.00000
215 -5.5725 2.00000
216 -5.5501 2.00000
217 -5.5072 2.00000
218 -5.4628 2.00000
219 -5.4097 2.00000
220 -5.3732 2.00000
221 -5.2970 2.00000
222 -5.2367 2.00000
223 -5.1776 2.00000
224 -5.1113 2.00000
225 -5.0775 2.00000
226 -5.0073 2.00000
227 -4.9878 2.00000
228 -4.9343 2.00000
229 -4.8962 2.00000
230 -4.8546 2.00000
231 -4.8445 2.00000
232 -4.7915 2.00000
233 -4.7487 2.00000
234 -4.7320 2.00000
235 -4.6987 2.00000
236 -4.6580 2.00000
237 -4.6027 2.00000
238 -4.5620 2.00000
239 -4.5175 2.00000
240 -4.5006 2.00000
241 -4.4620 2.00000
242 -4.4018 2.00000
243 -4.3591 2.00000
244 -4.3056 2.00000
245 -4.1931 2.00000
246 -4.1737 2.00000
247 -4.1227 2.00000
248 -4.0754 2.00000
249 -4.0057 2.00000
250 -3.9604 2.00000
251 -3.9188 2.00000
252 -3.8751 2.00000
253 -3.7875 2.00000
254 -3.7468 2.00000
255 -3.6400 2.00000
256 -3.5789 2.00000
257 -3.5467 2.00000
258 -3.5087 2.00000
259 -3.4504 2.00000
260 -3.4170 2.00000
261 -3.3624 2.00000
262 -3.3156 2.00000
263 -3.2634 2.00000
264 -3.1963 2.00000
265 -3.1126 2.00000
266 -3.0873 2.00000
267 -3.0305 2.00000
268 -2.9817 2.00000
269 -2.8909 2.00000
270 -2.8162 2.00000
271 -2.7842 2.00000
272 -2.7514 2.00001
273 -2.7247 2.00001
274 -2.6456 2.00015
275 -2.6021 2.00049
276 -2.5775 2.00091
277 -2.5654 2.00123
278 -2.5341 2.00252
279 -2.5110 2.00414
280 -2.4398 2.01552
281 -2.3994 2.02833
282 -2.3418 2.05358
283 -2.3163 2.06416
284 -2.2760 2.07053
285 -2.2628 2.06736
286 -2.2139 2.01538
287 -2.1968 1.97711
288 -2.1554 1.82829
289 -2.1009 1.50460
290 -1.9219 0.17813
291 -1.9114 0.13175
292 -1.8687 -0.00185
293 -1.7990 -0.07063
294 -1.7285 -0.05102
295 -1.7080 -0.04155
296 -1.6347 -0.01516
297 -1.5312 -0.00199
298 -1.4296 -0.00015
299 -1.3903 -0.00005
300 -1.3542 -0.00001
301 -1.2730 -0.00000
302 -1.2105 -0.00000
303 -1.1819 -0.00000
304 -1.0668 -0.00000
305 -1.0327 -0.00000
306 -0.9670 -0.00000
307 -0.9350 -0.00000
308 -0.8376 -0.00000
309 -0.8160 -0.00000
310 -0.7586 -0.00000
311 -0.6976 -0.00000
312 -0.6580 -0.00000
313 -0.5733 -0.00000
314 -0.5230 -0.00000
315 -0.4771 -0.00000
316 -0.4476 -0.00000
317 -0.3865 -0.00000
318 -0.3640 -0.00000
319 -0.3040 -0.00000
320 -0.2514 -0.00000
321 -0.1707 -0.00000
322 -0.1359 -0.00000
323 -0.1030 -0.00000
324 -0.0382 -0.00000
325 0.0092 -0.00000
326 0.0440 -0.00000
327 0.1041 -0.00000
328 0.1371 -0.00000
329 0.1670 -0.00000
330 0.1901 -0.00000
331 0.2227 -0.00000
332 0.2632 -0.00000
333 0.3229 -0.00000
334 0.3716 -0.00000
335 0.4039 -0.00000
336 0.4460 -0.00000
337 0.4866 -0.00000
338 0.5154 -0.00000
339 0.5375 -0.00000
340 0.5828 -0.00000
341 0.6051 -0.00000
342 0.6484 -0.00000
343 0.6871 -0.00000
344 0.7205 -0.00000
345 0.7505 -0.00000
346 0.7782 -0.00000
347 0.8024 -0.00000
348 0.8385 -0.00000
349 0.8629 -0.00000
350 0.9035 -0.00000
351 0.9175 -0.00000
352 0.9807 -0.00000
353 0.9973 -0.00000
354 1.0681 -0.00000
355 1.0992 -0.00000
356 1.1191 -0.00000
357 1.1450 -0.00000
358 1.1870 -0.00000
359 1.2384 -0.00000
360 1.2694 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.483 27.190 0.005 0.018 -0.001 0.009 0.033 -0.002
27.190 37.949 0.006 0.024 -0.001 0.012 0.046 -0.003
0.005 0.006 4.329 0.001 -0.002 8.076 0.002 -0.003
0.018 0.024 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.001 -0.001 -0.002 -0.000 4.325 -0.003 -0.000 8.067
0.009 0.012 8.076 0.002 -0.003 15.074 0.003 -0.006
0.033 0.046 0.002 8.072 -0.000 0.003 15.067 -0.000
-0.002 -0.003 -0.003 -0.000 8.067 -0.006 -0.000 15.059
total augmentation occupancy for first ion, spin component: 1
7.053 -3.274 -1.048 1.907 0.211 0.403 -0.742 -0.086
-3.274 1.831 0.699 -1.478 -0.115 -0.239 0.510 0.047
-1.048 0.699 2.820 -0.567 -0.509 -0.779 0.180 0.267
1.907 -1.478 -0.567 4.001 -0.070 0.173 -1.174 0.048
0.211 -0.115 -0.509 -0.070 3.420 0.270 0.049 -0.878
0.403 -0.239 -0.779 0.173 0.270 0.239 -0.060 -0.107
-0.742 0.510 0.180 -1.174 0.049 -0.060 0.367 -0.019
-0.086 0.047 0.267 0.048 -0.878 -0.107 -0.019 0.252
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175520.60234174256.71096************ -245.95549 -72.07289 96.20800
Hartree180123.45057179120.64040************ -232.85156 -86.66859 81.51337
E(xc) -2228.58214 -2224.99153 -2223.09635 -1.85038 0.17977 0.09211
Local ************************351798.69351 424.30788 168.83186 -178.12313
n-local 2007.72892 1890.74678 1919.80394 41.33554 -2.14011 -1.17390
augment -166.04662 -152.06341 -169.27820 -5.00789 0.42059 0.09781
Kinetic 7465.07271 7404.70970 7390.65359 29.71932 -5.28898 1.71976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.8397665 -31.3931352 -31.0918243 9.6974097 3.2616456 0.3340183
in kB -5.0706553 -6.4084245 -6.3469165 1.9795767 0.6658147 0.0681847
external PRESSURE = -5.9419988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.132E+01 -.453E+02 0.188E+03 0.216E+01 0.435E+02 -.194E+03 -.118E+01 0.111E+01 0.544E+01 0.387E-02 0.260E-03 -.289E-02
-.262E+02 0.278E+02 0.178E+03 0.255E+02 -.281E+02 -.183E+03 -.600E+00 0.336E+00 0.618E+01 -.190E-03 0.547E-02 -.628E-03
0.247E+01 -.488E+01 0.401E+03 -.249E+01 0.498E+01 -.403E+03 0.316E-01 -.184E+00 0.167E+01 0.119E-02 0.132E-01 0.703E-03
0.227E+01 -.307E+01 0.402E+03 -.219E+01 0.323E+01 -.404E+03 0.845E-01 -.132E-01 0.159E+01 -.170E-02 0.118E-01 0.256E-04
-.134E+01 0.114E+02 0.286E+03 0.214E+01 -.109E+02 -.286E+03 -.343E+00 -.953E+00 0.226E+00 -.720E-03 0.645E-02 -.227E-02
0.162E+02 -.291E+02 0.169E+03 -.171E+02 0.318E+02 -.177E+03 0.148E+01 -.463E+01 0.734E+01 -.115E-02 0.518E-02 0.538E-02
0.151E+01 -.239E+01 0.511E+03 -.163E+01 0.296E+01 -.514E+03 0.173E+00 -.618E+00 0.263E+01 -.941E-03 0.123E-01 0.734E-04
0.141E+02 -.727E+02 0.178E+03 -.154E+02 0.730E+02 -.186E+03 0.192E+01 -.202E+00 0.806E+01 0.129E-02 0.459E-02 0.594E-02
-.766E+01 -.288E+01 0.419E+03 0.787E+01 0.281E+01 -.420E+03 0.431E-01 0.580E-01 0.160E+01 0.435E-03 0.468E-03 0.389E-02
0.503E+01 -.217E+01 0.410E+03 -.525E+01 0.195E+01 -.411E+03 0.206E+00 0.191E+00 0.143E+01 -.103E-05 0.525E-02 0.364E-02
0.335E+01 -.114E+02 0.285E+03 -.436E+01 0.109E+02 -.286E+03 0.848E+00 0.341E+00 0.100E+01 0.393E-03 0.867E-02 0.460E-02
-.928E+01 0.348E+01 0.189E+03 0.984E+01 -.372E+01 -.194E+03 -.688E+00 0.180E+00 0.386E+01 0.269E-04 -.193E-02 0.756E-02
-.175E+01 -.225E+01 0.516E+03 0.186E+01 0.214E+01 -.519E+03 -.860E-01 0.859E-01 0.270E+01 0.328E-03 0.222E-02 -.228E-02
-.267E+02 0.251E+02 0.220E+03 0.264E+02 -.250E+02 -.229E+03 0.824E-02 -.778E+00 0.110E+02 -.294E-02 -.518E-02 0.550E-02
-.386E+01 0.562E+01 0.419E+03 0.370E+01 -.567E+01 -.420E+03 -.415E-01 -.126E+00 0.118E+01 0.101E-02 -.134E-01 0.174E-02
-.791E+01 0.352E+01 0.408E+03 0.809E+01 -.338E+01 -.409E+03 -.220E+00 -.187E+00 0.150E+01 -.569E-03 -.124E-01 0.230E-02
-.211E+02 0.492E+01 0.298E+03 0.206E+02 -.509E+01 -.298E+03 0.538E+00 0.359E+00 0.545E+00 0.221E-03 -.595E-02 0.507E-02
-.557E+02 0.315E+02 0.204E+03 0.539E+02 -.303E+02 -.207E+03 0.144E+01 -.129E+01 0.251E+01 0.192E-03 -.107E-01 0.719E-03
-.381E+01 0.363E+01 0.519E+03 0.370E+01 -.367E+01 -.521E+03 0.562E-01 0.720E-01 0.255E+01 0.718E-03 -.127E-01 -.542E-03
-.373E+02 0.238E+02 0.189E+03 0.372E+02 -.256E+02 -.198E+03 -.623E+00 0.405E+01 0.969E+01 0.360E-04 -.608E-02 0.209E-03
-.222E+00 0.590E+01 0.410E+03 0.260E+00 -.563E+01 -.412E+03 -.294E+00 -.450E+00 0.168E+01 -.171E-02 -.638E-03 -.219E-02
-.466E+01 0.750E+01 0.403E+03 0.476E+01 -.723E+01 -.404E+03 0.578E-01 -.106E+00 0.120E+01 0.202E-02 -.405E-02 -.140E-02
-.817E+01 0.194E+02 0.299E+03 0.887E+01 -.189E+02 -.298E+03 -.375E+00 -.735E+00 -.118E+01 0.140E-02 -.977E-02 0.188E-03
-.187E+01 0.438E+01 0.513E+03 0.193E+01 -.384E+01 -.516E+03 -.114E-01 -.623E+00 0.290E+01 0.273E-03 -.256E-02 0.245E-02
-.414E+01 -.454E+01 0.404E+03 0.426E+01 0.405E+01 -.405E+03 0.622E-01 0.491E+00 0.156E+01 0.205E-02 0.106E-01 -.471E-03
-.825E+01 -.876E+01 0.275E+03 0.745E+01 0.858E+01 -.276E+03 0.385E+00 0.903E+00 0.166E+01 0.114E-02 0.303E-02 -.185E-02
0.441E+01 0.227E+01 0.398E+03 -.445E+01 -.242E+01 -.400E+03 -.608E-01 0.125E+00 0.109E+01 0.280E-03 0.561E-02 -.274E-02
-.615E+01 -.107E+02 0.171E+03 0.735E+01 0.931E+01 -.177E+03 -.983E+00 0.207E+01 0.655E+01 0.181E-03 0.949E-02 0.202E-02
-.786E+00 -.116E+01 0.508E+03 0.841E+00 0.696E+00 -.511E+03 -.365E-01 0.439E+00 0.249E+01 0.783E-03 0.871E-02 0.194E-02
0.477E+02 -.215E+02 0.155E+03 -.468E+02 0.210E+02 -.163E+03 0.559E+00 0.156E+01 0.692E+01 0.272E-02 0.115E-01 0.233E-02
-.324E+00 -.248E+01 0.512E+03 0.578E+00 0.253E+01 -.515E+03 -.279E+00 -.334E-01 0.305E+01 -.248E-05 0.107E-01 0.115E-02
0.850E+00 -.114E+02 0.423E+03 -.590E+00 0.112E+02 -.424E+03 -.669E-01 -.237E-01 0.147E+01 -.715E-03 0.830E-02 0.308E-02
0.358E+01 -.268E+02 0.284E+03 -.402E+01 0.268E+02 -.286E+03 0.746E-01 0.430E+00 0.226E+01 -.102E-02 0.996E-02 0.224E-02
-.618E+01 -.111E+02 0.407E+03 0.618E+01 0.109E+02 -.408E+03 0.857E-01 0.127E+00 0.103E+01 0.658E-03 0.114E-01 0.217E-02
-.131E+02 -.847E+01 0.290E+03 0.117E+02 0.800E+01 -.290E+03 0.102E+01 0.299E+00 0.299E-01 -.188E-04 0.118E-01 0.162E-02
-.547E+01 -.297E+02 0.222E+03 0.677E+01 0.288E+02 -.227E+03 -.112E+01 0.315E+00 0.630E+01 0.169E-02 0.191E-02 0.690E-02
-.172E+01 -.731E+01 0.518E+03 0.170E+01 0.684E+01 -.521E+03 0.476E-02 0.495E+00 0.300E+01 -.487E-04 0.921E-02 -.158E-02
0.233E+02 0.506E+02 0.189E+03 -.247E+02 -.508E+02 -.198E+03 0.290E+00 0.146E+01 0.107E+02 -.194E-02 0.495E-02 0.822E-02
0.383E+01 -.360E+01 0.520E+03 -.368E+01 0.346E+01 -.522E+03 -.173E+00 0.306E+00 0.255E+01 -.620E-03 0.686E-02 -.227E-02
0.594E+01 0.337E+01 0.404E+03 -.614E+01 -.336E+01 -.405E+03 0.800E-02 -.100E+00 0.123E+01 -.125E-02 -.831E-02 0.307E-02
0.126E+02 0.121E+02 0.286E+03 -.117E+02 -.116E+02 -.286E+03 -.956E+00 -.521E+00 0.219E+00 -.701E-03 -.746E-03 0.635E-02
0.373E+01 0.320E+01 0.424E+03 -.383E+01 -.292E+01 -.425E+03 0.180E+00 -.103E+00 0.127E+01 0.620E-03 -.400E-02 0.365E-02
0.533E+00 0.860E+00 0.325E+03 -.108E+01 -.103E+01 -.325E+03 0.906E+00 -.419E+00 -.648E+00 -.238E-03 0.263E-02 0.614E-02
0.396E+02 -.281E+02 0.189E+03 -.400E+02 0.296E+02 -.195E+03 0.777E+00 -.440E+01 0.515E+01 0.229E-02 -.113E-01 0.400E-03
0.429E+01 0.173E+01 0.519E+03 -.421E+01 -.196E+01 -.522E+03 -.681E-01 0.181E+00 0.256E+01 0.460E-04 -.599E-02 -.220E-02
0.171E+02 -.430E+02 0.176E+03 -.175E+02 0.427E+02 -.182E+03 0.497E+00 -.839E+00 0.721E+01 -.242E-02 -.761E-02 -.913E-03
-.365E+00 0.144E+01 0.513E+03 0.307E+00 -.174E+01 -.516E+03 0.359E-01 0.356E+00 0.272E+01 -.836E-03 -.983E-02 -.122E-02
0.279E+01 0.579E+01 0.405E+03 -.289E+01 -.590E+01 -.406E+03 0.105E+00 0.259E+00 0.164E+01 -.233E-02 -.104E-01 -.146E-02
-.353E+01 0.200E+01 0.279E+03 0.376E+01 -.215E+01 -.279E+03 -.308E+00 0.304E+00 0.448E+00 -.166E-02 -.118E-01 0.539E-03
0.760E+01 0.336E+01 0.415E+03 -.744E+01 -.359E+01 -.417E+03 -.251E+00 0.148E+00 0.153E+01 -.429E-03 -.129E-01 0.564E-03
0.164E+02 -.982E+01 0.282E+03 -.163E+02 0.949E+01 -.282E+03 -.390E+00 0.869E+00 0.691E+00 -.138E-03 -.114E-01 0.210E-02
-.739E+01 0.792E+01 0.160E+03 0.749E+01 -.878E+01 -.168E+03 -.978E+00 0.131E+01 0.827E+01 0.766E-03 -.510E-02 -.612E-02
0.279E+01 0.270E+01 0.515E+03 -.271E+01 -.311E+01 -.517E+03 -.417E-01 0.331E+00 0.257E+01 -.129E-02 -.116E-01 0.136E-02
0.127E+02 0.337E+02 0.149E+03 -.122E+02 -.335E+02 -.156E+03 0.784E+00 -.129E+00 0.657E+01 -.109E-02 -.411E-03 -.409E-02
-.140E+01 0.430E+01 0.511E+03 0.151E+01 -.435E+01 -.514E+03 -.168E+00 0.138E+00 0.273E+01 0.727E-03 -.736E-02 0.200E-02
0.612E+01 0.154E+02 0.279E+03 -.646E+01 -.154E+02 -.279E+03 0.262E+00 -.448E+00 -.612E-01 -.112E-02 -.288E-02 -.405E-02
0.235E+01 0.295E+01 0.513E+03 -.241E+01 -.270E+01 -.515E+03 0.435E-01 -.209E+00 0.230E+01 -.739E-03 0.150E-02 0.182E-02
0.122E+02 -.186E+01 0.280E+03 -.111E+02 0.242E+01 -.279E+03 -.114E+01 -.141E+00 -.324E+00 0.259E-03 0.998E-02 -.157E-02
-.121E+01 -.526E+01 0.511E+03 0.110E+01 0.519E+01 -.514E+03 0.762E-01 0.455E-01 0.249E+01 0.662E-03 0.123E-01 -.536E-03
-.110E+02 -.269E+02 0.301E+03 0.106E+02 0.267E+02 -.301E+03 -.364E+00 0.114E+01 0.108E+00 0.545E-03 0.506E-02 0.576E-02
-.195E+01 -.742E+00 0.523E+03 0.231E+01 0.974E+00 -.526E+03 -.339E+00 -.183E+00 0.273E+01 0.378E-03 -.231E-02 -.264E-02
0.488E+01 0.101E+02 0.311E+03 -.385E+01 -.100E+02 -.311E+03 -.864E+00 -.143E+00 -.267E+00 0.863E-03 -.946E-02 0.499E-02
0.115E+01 0.389E+01 0.520E+03 -.114E+01 -.350E+01 -.523E+03 -.328E-01 -.329E+00 0.273E+01 0.649E-03 -.123E-01 0.301E-03
0.150E+02 0.125E+02 0.301E+03 -.121E+02 -.112E+02 -.300E+03 -.260E+01 -.119E+01 -.577E+00 0.329E-03 -.695E-02 -.187E-02
-.213E+02 0.289E+02 -.333E+03 0.291E+02 -.401E+02 0.342E+03 -.809E+01 0.112E+02 -.887E+01 0.502E-02 0.133E-01 -.184E-02
0.513E+02 -.226E+02 -.771E+03 -.648E+02 0.272E+02 0.790E+03 0.133E+02 -.481E+01 -.200E+02 0.281E-02 0.116E-01 0.107E-02
-.381E+02 0.306E+02 -.285E+03 0.421E+02 -.353E+02 0.292E+03 -.425E+01 0.471E+01 -.730E+01 0.103E-03 0.126E-01 -.218E-02
0.249E+01 0.313E+02 -.246E+02 0.509E+01 -.400E+02 0.226E+02 -.767E+01 0.860E+01 0.194E+01 0.465E-02 -.643E-02 -.464E-02
0.161E+02 0.176E+02 -.395E+03 -.151E+02 -.177E+02 0.403E+03 -.581E+00 -.115E+00 -.915E+01 -.488E-02 -.102E-01 -.162E-02
-.504E+02 0.943E+02 -.742E+03 0.511E+02 -.104E+03 0.764E+03 -.540E+00 0.943E+01 -.219E+02 -.196E-02 0.205E-02 0.432E-02
-.107E+02 0.145E+02 -.265E+03 0.377E+01 -.131E+02 0.278E+03 0.703E+01 -.146E+01 -.132E+02 0.405E-02 0.258E-02 0.106E-01
-.662E+01 -.266E+02 -.284E+03 0.671E+01 0.348E+02 0.286E+03 -.197E-01 -.812E+01 -.235E+01 -.126E-01 -.231E-01 0.164E-01
-.245E+02 0.435E+02 -.739E+02 0.203E+02 -.658E+02 0.669E+02 0.410E+01 0.223E+02 0.683E+01 0.787E-02 0.499E-02 0.123E-01
0.872E+01 -.823E+02 -.325E+03 -.164E+02 0.882E+02 0.323E+03 0.767E+01 -.567E+01 0.219E+01 0.638E-02 0.418E-02 0.108E-01
-.330E+02 -.708E+02 -.729E+03 0.450E+02 0.795E+02 0.749E+03 -.121E+02 -.841E+01 -.202E+02 -.110E-01 -.763E-02 0.920E-02
0.548E+00 0.103E+02 -.212E+03 0.124E+00 -.112E+02 0.218E+03 -.560E+00 0.829E+00 -.566E+01 0.934E-02 0.682E-02 -.399E-02
0.102E+02 -.651E+02 -.175E+03 -.125E+02 0.664E+02 0.176E+03 0.223E+01 -.106E+01 -.160E+01 0.623E-02 0.327E-02 0.452E-02
-.268E+02 -.594E+02 -.242E+03 0.315E+02 0.684E+02 0.245E+03 -.481E+01 -.912E+01 -.264E+01 -.253E-02 0.186E-01 -.223E-02
-.506E+02 -.105E+03 -.649E+03 0.640E+02 0.114E+03 0.663E+03 -.134E+02 -.869E+01 -.141E+02 -.111E-02 0.554E-02 0.955E-02
-.272E+02 0.637E+02 -.810E+02 0.336E+02 -.830E+02 0.813E+02 -.615E+01 0.191E+02 -.156E+00 -.399E-02 0.129E-01 -.657E-03
0.269E+02 -.317E+01 -.653E+03 -.408E+02 0.303E+01 0.664E+03 0.139E+02 0.210E+00 -.116E+02 0.326E-02 0.159E-01 0.658E-03
-.374E+02 -.606E+02 -.209E+03 0.505E+02 0.668E+02 0.199E+03 -.132E+02 -.629E+01 0.102E+02 -.543E-02 0.115E-01 0.753E-03
-.520E+02 0.264E+02 -.330E+03 0.560E+02 -.263E+02 0.322E+03 -.388E+01 -.188E+00 0.737E+01 0.794E-02 -.860E-02 0.229E-02
-.250E+01 0.931E+00 -.617E+02 -.723E+01 0.176E+02 0.614E+02 0.983E+01 -.184E+02 0.349E+00 0.100E-01 -.159E-01 0.673E-02
-.428E+02 0.715E+02 -.232E+03 0.476E+02 -.834E+02 0.234E+03 -.474E+01 0.117E+02 -.221E+01 -.755E-02 -.105E-01 0.639E-02
0.615E+02 0.687E+02 -.119E+03 -.641E+02 -.741E+02 0.114E+03 0.247E+01 0.530E+01 0.463E+01 0.974E-02 -.102E-01 0.736E-02
-.443E+02 -.195E+02 -.107E+03 0.461E+02 0.759E+01 0.109E+03 -.173E+01 0.119E+02 -.182E+01 -.482E-02 -.799E-03 0.374E-02
-.126E+03 0.214E+01 -.230E+03 0.143E+03 0.106E+01 0.224E+03 -.166E+02 -.287E+01 0.616E+01 0.150E-02 0.477E-03 0.148E-01
0.704E+01 0.504E+02 -.721E+03 -.309E+01 -.531E+02 0.740E+03 -.404E+01 0.298E+01 -.192E+02 -.380E-02 0.397E-02 0.558E-02
0.803E+02 0.152E+02 -.350E+03 -.911E+02 -.149E+02 0.365E+03 0.107E+02 -.430E+00 -.152E+02 0.105E-01 -.266E-02 0.111E-01
0.747E+02 0.683E+02 -.280E+03 -.771E+02 -.764E+02 0.277E+03 0.208E+01 0.793E+01 0.268E+01 0.721E-02 0.111E-01 0.131E-01
0.704E+02 -.456E+02 0.504E+02 -.806E+02 0.504E+02 -.543E+02 0.105E+02 -.483E+01 0.412E+01 -.674E-02 0.334E-02 0.160E-01
0.600E+01 -.132E+02 -.199E+03 0.255E+01 0.252E+02 0.186E+03 -.878E+01 -.121E+02 0.135E+02 0.491E-03 -.443E-02 -.284E-02
0.143E+02 -.665E+00 -.359E+03 -.181E+02 -.998E+01 0.369E+03 0.409E+01 0.106E+02 -.102E+02 -.879E-02 0.796E-02 0.548E-03
0.371E+02 -.268E+02 -.645E+03 -.576E+02 0.376E+02 0.651E+03 0.206E+02 -.112E+02 -.651E+01 0.202E-01 0.600E-02 0.149E-01
-.479E+01 -.580E+02 -.570E+03 0.206E+02 0.606E+02 0.579E+03 -.156E+02 -.254E+01 -.788E+01 -.170E-02 -.645E-02 0.207E-01
0.194E+02 -.702E+01 -.823E+02 -.269E+02 0.159E+02 0.791E+02 0.765E+01 -.899E+01 0.306E+01 0.115E-01 -.303E-03 -.593E-02
0.614E+02 0.428E+02 -.223E+03 -.750E+02 -.414E+02 0.222E+03 0.137E+02 -.129E+01 0.150E+01 0.703E-02 -.368E-02 0.846E-03
-.684E+00 -.464E+02 -.319E+03 0.600E+01 0.540E+02 0.326E+03 -.491E+01 -.781E+01 -.635E+01 -.277E-02 -.509E-02 -.327E-02
0.208E+02 0.222E+02 0.512E+02 -.197E+02 -.275E+02 -.593E+02 -.118E+01 0.582E+01 0.813E+01 0.285E-02 -.283E-02 -.500E-02
-.105E+02 0.104E+03 -.598E+03 0.623E+01 -.126E+03 0.586E+03 0.426E+01 0.220E+02 0.120E+02 -.213E-02 -.110E-02 0.530E-02
0.350E+02 -.221E+02 -.263E+03 -.332E+02 0.234E+02 0.265E+03 -.188E+01 -.128E+01 -.241E+01 -.435E-02 -.271E-02 0.205E-02
-.567E+02 -.898E+01 -.315E+03 0.545E+02 0.817E+01 0.317E+03 0.240E+01 0.893E+00 -.222E+01 -.282E-02 -.280E-02 0.363E-02
-.789E+00 -.132E+02 -.280E+03 0.422E+01 0.125E+02 0.279E+03 -.344E+01 0.703E+00 0.148E+01 -.931E-03 0.178E-02 0.136E-02
0.820E+01 0.323E+02 -.340E+03 -.501E+01 -.316E+02 0.342E+03 -.326E+01 -.709E+00 -.191E+01 -.437E-03 0.266E-02 -.175E-02
0.115E+02 -.475E+02 -.309E+03 -.462E+01 0.462E+02 0.304E+03 -.686E+01 0.130E+01 0.429E+01 0.312E-03 0.479E-02 0.172E-04
0.104E+02 0.802E+00 -.350E+03 -.114E+02 0.791E-01 0.352E+03 0.106E+01 -.819E+00 -.210E+01 -.373E-03 0.613E-02 -.184E-02
-.156E+01 0.240E+02 -.259E+03 0.207E+01 -.209E+02 0.260E+03 -.762E+00 -.285E+01 -.150E+01 0.389E-04 0.274E-02 -.217E-02
-.185E+02 -.276E+02 -.361E+03 0.161E+02 0.237E+02 0.359E+03 0.249E+01 0.393E+01 0.122E+01 -.158E-02 -.413E-03 0.791E-03
0.309E+01 0.692E+01 -.338E+03 -.252E+01 -.558E+01 0.338E+03 -.691E+00 -.117E+01 -.615E+00 0.157E-02 -.611E-02 0.728E-03
0.134E+02 0.729E+02 -.288E+03 -.959E+01 -.728E+02 0.288E+03 -.397E+01 -.226E+00 -.753E+00 0.419E-03 -.583E-02 0.493E-02
-.442E+02 -.647E+02 -.258E+03 0.449E+02 0.612E+02 0.260E+03 -.102E+01 0.352E+01 -.915E+00 -.198E-02 -.304E-02 0.677E-02
-.451E+02 -.252E+01 -.273E+03 0.419E+02 0.202E+01 0.275E+03 0.269E+01 0.769E+00 -.267E+01 0.140E-02 -.133E-02 0.231E-02
-.308E+02 0.331E+02 -.278E+03 0.264E+02 -.365E+02 0.278E+03 0.422E+01 0.352E+01 -.180E+00 0.259E-02 -.640E-02 -.112E-02
0.334E+02 0.214E+02 -.219E+03 -.350E+02 -.192E+02 0.216E+03 0.219E+01 -.198E+01 0.344E+01 0.356E-02 -.203E-02 0.301E-02
0.286E+02 -.361E+02 -.389E+03 -.275E+02 0.398E+02 0.386E+03 -.117E+01 -.321E+01 0.294E+01 -.223E-02 0.275E-03 0.224E-02
0.213E+02 0.566E+01 -.188E+03 -.232E+02 -.212E+01 0.190E+03 0.161E+01 -.376E+01 -.156E+01 -.316E-02 -.103E-02 -.572E-04
-.656E+01 -.191E+02 -.256E+03 0.809E+01 0.204E+02 0.257E+03 -.114E+01 -.143E+01 -.314E+00 -.373E-02 0.601E-02 -.695E-03
-.362E+02 -.134E+02 -.370E+03 0.373E+02 0.978E+01 0.370E+03 -.976E+00 0.359E+01 -.265E+00 0.304E-02 0.231E-02 -.118E-02
0.149E+02 0.169E+02 -.251E+03 -.151E+02 -.146E+02 0.252E+03 0.112E+00 -.218E+01 -.886E+00 -.149E-02 0.151E-02 -.202E-02
0.124E+02 0.285E+02 -.410E+03 -.131E+02 -.237E+02 0.408E+03 0.584E+00 -.447E+01 0.239E+01 0.194E-02 -.302E-02 -.261E-02
-.297E+02 -.277E+02 -.336E+03 0.298E+02 0.241E+02 0.336E+03 -.118E+00 0.388E+01 -.843E+00 0.340E-03 -.248E-03 -.641E-03
0.471E+02 0.416E+02 -.334E+03 -.430E+02 -.436E+02 0.334E+03 -.403E+01 0.191E+01 -.261E+00 -.344E-02 -.460E-02 0.219E-02
-.232E+02 0.430E+02 -.323E+03 0.214E+02 -.421E+02 0.324E+03 0.199E+01 -.133E+01 -.118E+01 -.116E-02 -.121E-02 0.234E-02
0.165E+02 -.152E+02 -.283E+03 -.194E+02 0.170E+02 0.285E+03 0.293E+01 -.184E+01 -.143E+01 0.344E-03 0.377E-02 -.402E-03
-.535E+01 0.637E+00 -.273E+03 0.537E+01 -.660E+00 0.273E+03 -.171E-01 0.218E-01 -.134E+00 -.118E-03 0.114E-02 -.132E-02
0.142E+03 -.103E+02 -.561E+03 -.142E+03 0.101E+02 0.561E+03 -.521E+00 0.383E-01 0.360E+00 0.659E-02 -.144E-02 0.826E-02
-.121E+02 -.709E+02 -.555E+03 0.119E+02 0.742E+02 0.561E+03 0.589E+00 -.162E+01 -.604E+01 0.376E-02 -.774E-02 -.758E-02
-.890E+02 0.387E+02 -.588E+03 0.889E+02 -.394E+02 0.588E+03 -.854E+00 0.115E+00 0.107E+01 0.548E-02 0.389E-02 -.169E-02
0.436E+02 -.298E+02 -.696E+02 -.482E+02 0.328E+02 0.698E+02 0.460E+01 -.301E+01 -.134E+00 0.163E-03 0.118E-03 -.341E-03
0.979E+01 0.509E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.513E+01 -.169E+01 0.486E-04 0.499E-03 -.266E-03
-.218E+02 0.162E+01 -.334E+02 0.238E+02 -.176E+01 0.282E+02 -.198E+01 0.142E+00 0.511E+01 -.125E-03 0.358E-03 0.570E-04
0.414E+02 0.612E+02 -.131E+03 -.431E+02 -.662E+02 0.130E+03 0.173E+01 0.510E+01 0.491E+00 0.114E-02 -.332E-03 0.791E-03
0.516E+02 -.383E+02 -.109E+03 -.547E+02 0.413E+02 0.106E+03 0.320E+01 -.304E+01 0.307E+01 0.148E-03 -.162E-03 0.921E-03
0.307E+02 -.197E+02 -.181E+03 -.316E+02 0.213E+02 0.187E+03 0.979E+00 -.148E+01 -.523E+01 0.931E-03 -.316E-03 0.435E-03
-.170E+02 -.780E+02 -.127E+03 0.181E+02 0.826E+02 0.127E+03 -.128E+01 -.501E+01 0.577E+00 0.870E-03 -.155E-02 0.164E-03
0.213E+02 0.873E+01 -.126E+03 -.216E+02 -.984E+01 0.128E+03 0.324E+00 0.100E+01 -.171E+01 -.771E-03 -.233E-04 0.903E-03
-.371E+02 -.221E+02 -.907E+02 0.409E+02 0.243E+02 0.940E+02 -.375E+01 -.225E+01 -.336E+01 -.200E-03 0.884E-04 -.480E-03
-.214E+02 -.386E+02 -.169E+03 0.222E+02 0.419E+02 0.173E+03 -.875E+00 -.355E+01 -.386E+01 0.795E-03 0.472E-03 0.588E-03
0.113E+02 0.575E+02 -.159E+03 -.130E+02 -.612E+02 0.161E+03 0.209E+01 0.403E+01 -.242E+01 0.233E-03 -.221E-03 0.673E-03
-.657E+02 0.213E+02 -.121E+03 0.719E+02 -.232E+02 0.119E+03 -.541E+01 0.169E+01 0.200E+01 0.372E-03 0.348E-03 -.223E-03
-----------------------------------------------------------------------------------------------
0.838E+01 -.252E+02 -.398E+02 0.114E-12 -.156E-12 -.167E-10 -.858E+01 0.252E+02 0.396E+02 0.666E-01 0.185E-01 0.267E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.333894 -0.717456 -0.031528
-2.39143 18.28492 10.79530 -1.298872 -0.050856 0.468858
8.90215 15.88120 8.06106 0.016848 -0.074569 0.031034
0.13751 17.08306 8.06106 0.154847 0.160546 0.046026
-0.53805 18.88584 9.42818 0.459874 -0.471523 0.236903
-1.04031 14.67935 10.79530 0.614101 -1.972421 -0.628784
-1.71587 16.48213 6.69394 0.049706 -0.039762 -0.071298
7.72433 13.47749 10.79530 0.692306 0.059608 0.108286
6.54652 11.07378 8.06106 0.253209 -0.011663 -0.024309
10.25328 12.27563 8.06106 -0.011419 -0.022602 -0.053792
9.57771 14.07842 9.42818 -0.158069 -0.187446 0.420256
9.07546 9.87192 10.79530 -0.130869 -0.061998 -0.955853
8.39990 11.67470 6.69394 0.031781 -0.020753 -0.157158
5.36870 8.67006 10.79530 -0.335022 -0.633009 1.588596
4.19088 6.26635 8.06106 -0.206805 -0.191232 -0.006327
7.89764 7.46821 8.06106 -0.037543 -0.055746 0.036752
7.22208 9.27099 9.42818 0.026531 0.184193 0.503376
6.71982 5.06449 10.79530 -0.283673 -0.033767 -0.850209
6.04426 6.86728 6.69394 -0.045250 0.016048 -0.038322
3.01306 3.86264 10.79530 -0.756350 2.212371 0.841982
1.83524 1.45892 8.06106 -0.256236 -0.181408 0.112545
5.54200 2.66078 8.06106 0.157926 0.156977 0.016665
4.86644 4.46357 9.42818 0.327073 -0.278557 -0.163378
3.68862 2.05985 6.69394 0.055907 -0.086832 -0.095756
3.84427 18.28492 8.06106 0.184937 0.008936 0.015520
6.21756 0.85800 9.42818 -0.410408 0.729389 0.453475
10.59988 0.25707 8.06106 -0.090893 -0.018713 -0.097220
6.37321 17.08306 10.79530 0.225043 0.660848 -0.112573
5.69765 18.88584 6.69394 0.020079 -0.012388 -0.115627
2.66645 15.88120 10.79530 1.427729 1.063386 -0.320518
1.99089 17.68399 6.69394 -0.024623 0.032837 -0.199554
1.48863 13.47749 8.06106 0.193509 -0.208148 -0.047271
0.81307 15.28027 9.42818 -0.369922 0.425284 0.560946
5.19539 14.67935 8.06106 0.079774 -0.014119 -0.019305
4.51983 16.48213 9.42818 -0.314452 -0.158822 -0.021590
4.01758 12.27563 10.79530 0.186546 -0.614642 0.773131
3.34201 14.07842 6.69394 -0.012359 0.032779 -0.154314
0.31082 11.07378 10.79530 -1.059586 1.242463 1.215536
-0.36475 12.87656 6.69394 -0.026158 0.168138 -0.040104
-0.86700 8.67006 8.06106 -0.191303 -0.097775 -0.019000
-1.54256 10.47285 9.42818 -0.046147 -0.036769 0.489076
2.83976 9.87192 8.06106 0.074859 0.174649 0.047811
2.16420 11.67470 9.42818 0.361591 -0.589632 -0.208705
1.66194 7.46821 10.79530 0.447942 -2.907538 -0.887978
0.98638 9.27099 6.69394 0.018290 -0.059570 -0.019594
10.42658 6.26635 10.79530 0.094947 -1.135989 0.588867
9.75102 8.06914 6.69394 -0.022596 0.047078 -0.119058
9.24876 3.86264 8.06106 -0.000313 0.140032 0.026783
8.57320 5.66542 9.42818 -0.075932 0.142931 0.541591
0.48412 5.06449 8.06106 -0.092122 -0.094620 0.058597
-0.19144 6.86728 9.42818 -0.254462 0.523905 0.512661
11.77770 2.66078 10.79530 -0.869859 0.438690 0.010443
11.10214 4.46357 6.69394 0.034204 -0.086552 -0.130863
8.07094 1.45892 10.79530 1.358452 0.034186 -0.232464
7.39538 3.26171 6.69394 -0.050075 0.087200 -0.184058
9.92432 2.05985 9.42818 -0.075240 -0.420828 0.246578
-0.01814 0.85800 6.69394 -0.013630 0.044033 -0.079792
8.22659 17.68399 9.42818 -0.021681 0.426714 0.188095
7.04877 15.28027 6.69394 -0.033754 -0.012230 -0.109691
5.87095 12.87656 9.42818 -0.669405 0.915955 0.072841
4.69314 10.47285 6.69394 0.018523 0.046958 -0.072440
3.51532 8.06914 9.42818 0.164138 -0.106190 -0.005728
2.33750 5.66542 6.69394 -0.020023 0.046827 -0.138295
1.15968 3.26171 9.42818 0.267264 0.151521 -0.299174
6.80971 16.75522 12.44609 -0.233436 0.022395 -0.130096
8.13048 19.08195 14.19105 -0.223507 -0.178763 -0.336689
8.59689 2.25333 12.26660 -0.200875 0.022535 -0.064383
10.82104 4.66968 11.55289 -0.094927 -0.187771 -0.018500
11.34868 2.39338 12.50332 0.431944 -0.275665 -0.198971
8.12817 7.33090 14.28353 0.142765 0.202718 -0.417198
9.27733 9.62352 12.44270 0.120161 -0.080176 -0.288248
10.29277 6.91709 12.45922 0.058781 -0.005181 -0.267685
7.70810 12.03503 11.84091 -0.043585 -0.036467 -0.154818
8.58440 14.16208 12.47183 0.002267 0.149818 -0.202941
10.07853 11.88867 14.03565 -0.189437 0.274074 -0.229863
9.55786 17.26155 12.12691 0.122218 -0.025240 -0.230579
3.21794 13.26783 12.02014 -0.139970 0.266899 -0.185800
3.78609 15.83964 12.14636 -0.101920 -0.067025 0.255104
5.58882 13.66184 13.57927 -0.080314 -0.042865 -0.187327
2.10707 18.26417 11.71832 0.196616 -0.311107 0.112198
6.35813 1.30025 13.52741 0.047850 0.093653 -0.339030
5.02955 18.43582 12.13476 -0.156732 -0.021416 0.143467
4.08298 4.24491 12.36610 0.212287 -0.131443 -0.004085
6.15386 6.33883 11.74034 0.109427 0.078541 0.123491
6.75101 4.00331 12.13166 0.059321 -0.095878 -0.003600
4.11789 9.00597 12.09671 -0.127781 -0.078050 0.246793
4.95409 11.38014 11.93777 0.100171 -0.040320 -0.016303
6.41463 8.68454 12.42099 0.153157 0.335083 -0.282486
0.13779 5.66681 13.96735 -0.090389 0.229231 -0.305347
1.63279 7.72844 12.50912 -0.063224 -0.167682 -0.131945
-0.35367 10.49160 12.41581 -0.334158 -0.170638 0.025105
0.04370 12.88173 11.29039 0.390751 0.045734 0.219793
2.04725 10.83344 12.20936 -0.228629 -0.130176 -0.136305
-1.33907 15.04241 12.48723 0.248820 0.003384 -0.214480
-0.22189 17.51152 13.52673 0.093185 -0.285110 0.187933
1.37207 14.81136 13.11786 0.118144 0.074527 0.376248
0.49294 0.54210 11.71944 0.171853 -0.140307 -0.170280
2.13699 2.95664 12.01096 0.095557 0.034824 0.437901
3.55276 0.72197 12.31608 0.404737 -0.300217 -0.010512
2.05454 5.61153 11.32008 -0.089502 0.499788 0.066435
4.62477 9.06743 14.77866 0.000479 -0.045911 -0.534737
9.88097 3.44240 12.79017 -0.010335 0.010163 -0.172065
9.50238 8.13338 13.62244 0.141726 0.074835 -0.086931
8.80441 12.55437 13.16398 -0.008804 0.051673 0.358542
8.17267 17.47627 13.58666 -0.061133 0.024641 -0.073032
4.12553 14.40302 13.12273 -0.012361 0.047364 -0.093005
5.10358 16.92525 13.27602 0.022469 0.067589 -0.072553
3.51181 18.93478 12.89846 -0.247059 0.250629 0.189512
7.19507 2.79670 13.44265 0.133515 -0.008194 -0.249578
5.50090 4.98099 13.17944 -0.121990 0.155923 -0.053402
6.66453 7.17998 13.38866 -0.188196 -0.133101 -0.206066
5.31885 9.78920 13.30346 -0.296128 -0.057768 0.327151
6.18380 12.09645 13.08488 -0.448742 0.259883 -0.044373
1.59486 5.90478 13.08495 -0.105748 0.131461 -0.128295
2.51701 9.23623 12.80721 0.608098 0.201051 -0.219164
0.92485 11.02263 13.71393 -0.099187 0.509668 -0.291267
1.43258 13.19349 12.45069 -0.312094 -0.218791 0.283562
0.08309 15.91486 13.09170 0.380165 -0.096497 0.076142
1.14195 18.58446 13.49275 0.147086 0.012772 -0.051482
1.93438 1.30931 12.62487 -0.103743 0.103100 -0.013044
2.89117 3.70416 13.60330 -0.147223 0.354182 0.235146
12.15040 1.03130 13.44575 -0.017048 0.259085 -0.146659
10.96927 5.52916 13.50886 0.078321 -0.068131 -0.400123
10.68255 10.33687 13.55707 0.195604 -0.453870 -0.232069
9.47317 15.62222 12.96581 0.032045 -0.047779 0.030577
6.60600 9.21575 22.52781 0.004476 -0.000607 0.002833
3.04657 9.52966 16.50059 -0.584538 -0.172160 0.378611
4.49210 9.62659 16.11492 0.457995 1.621041 -0.860177
5.43975 9.06774 17.14718 -0.993390 -0.591463 1.293694
5.68831 9.81533 22.55200 -0.014328 0.009971 0.000685
6.38424 8.19538 22.86200 -0.001785 -0.016100 0.004514
6.99973 9.18808 21.50459 0.008911 -0.001052 -0.016777
2.69844 8.48634 16.39596 0.028133 0.057639 0.029663
2.40466 10.15676 15.86099 0.174363 -0.025779 0.223560
2.86920 9.82908 17.54209 0.095340 0.066246 0.092601
4.76185 10.71598 15.98651 -0.186439 -0.465465 0.230925
1.62067 9.52883 14.21968 0.065965 -0.102147 0.191282
7.35195 9.66395 23.19481 0.010348 0.004976 0.005909
5.60919 9.82268 17.94476 -0.096240 -0.154130 -0.266301
4.97709 8.18549 17.66581 0.371188 0.323437 -0.364172
6.39940 8.77647 16.77546 0.819664 -0.208449 -0.548231
-----------------------------------------------------------------------------------
total drift: -0.133979 0.081351 0.029597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -784.8131165960 eV
energy without entropy= -784.8997520602 energy(sigma->0) = -784.84199508
d Force = 0.4964288E-01[-0.487E-03, 0.998E-01] d Energy = 0.4937470E-01 0.268E-03
d Force = 0.8745540E+02[ 0.880E+02, 0.869E+02] d Ewald = 0.8745466E+02 0.740E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.2111078E+00 (-0.1939718E+02)
number of electron 577.9999659 magnetization
augmentation part 8.5016479 magnetization
free energy = -0.784602003306E+03 energy without entropy= -0.784682253558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.5098680E+00 (-0.5647088E+00)
number of electron 577.9999658 magnetization
augmentation part 8.5404965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7333
0.7333
free energy = -0.785111871257E+03 energy without entropy= -0.785201024858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.2882339E-01 (-0.9924684E-02)
number of electron 577.9999658 magnetization
augmentation part 8.5350954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0774
1.0774 1.0774
free energy = -0.785083047868E+03 energy without entropy= -0.785161588976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.2864925E-02 (-0.1298666E-01)
number of electron 577.9999658 magnetization
augmentation part 8.5108690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
1.6374 1.0818 0.4199
free energy = -0.785085912793E+03 energy without entropy= -0.785184374950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.2025691E-01 (-0.6636699E-02)
number of electron 577.9999658 magnetization
augmentation part 8.5093937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0029
1.8030 0.9061 0.9061 0.3967
free energy = -0.785065655881E+03 energy without entropy= -0.785148528551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) :-0.6358868E-04 (-0.1469786E-02)
number of electron 577.9999658 magnetization
augmentation part 8.4973417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
1.9562 0.9966 0.9966 0.8321 0.3762
free energy = -0.785065719470E+03 energy without entropy= -0.785150156920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.5838110E-04 (-0.7091653E-03)
number of electron 577.9999658 magnetization
augmentation part 8.5053790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
2.1818 1.0135 1.0135 0.7243 0.7243 0.3862
free energy = -0.785065661089E+03 energy without entropy= -0.785150118008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.1647839E-04 (-0.1422025E-03)
number of electron 577.9999658 magnetization
augmentation part 8.5062440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
2.2964 1.0764 1.0764 0.9179 0.9179 0.3831 0.4949
free energy = -0.785065677567E+03 energy without entropy= -0.785149703440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.1242849E-04 (-0.2281071E-04)
number of electron 577.9999658 magnetization
augmentation part 8.5057075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.4173 1.3003 1.3003 0.9856 0.9856 0.7785 0.3833 0.4926
free energy = -0.785065665139E+03 energy without entropy= -0.785149306913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.6509524E-04 (-0.2641986E-04)
number of electron 577.9999658 magnetization
augmentation part 8.5062493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0640
2.5180 1.3857 1.3857 0.8485 0.8485 0.8700 0.8700 0.3831 0.4670
free energy = -0.785065730234E+03 energy without entropy= -0.785149533718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.3482153E-04 (-0.6768955E-05)
number of electron 577.9999658 magnetization
augmentation part 8.5058018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
2.5969 1.7465 0.8668 0.8668 0.9539 0.9539 0.8436 0.8436 0.3831 0.4719
free energy = -0.785065765056E+03 energy without entropy= -0.785149537324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1362957E-04 (-0.3096121E-05)
number of electron 577.9999658 magnetization
augmentation part 8.5061952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
2.6622 1.8260 0.9423 0.9423 1.0642 1.0642 0.6853 0.6853 0.7130 0.3830
0.4784
free energy = -0.785065778685E+03 energy without entropy= -0.785149554567E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.1978220E-04 (-0.3868513E-05)
number of electron 577.9999658 magnetization
augmentation part 8.5064635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.6319 1.9543 1.2176 1.2176 0.9118 0.9118 0.7489 0.7489 0.8586 0.3831
0.6108 0.4772
free energy = -0.785065798467E+03 energy without entropy= -0.785149578972E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 14) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.2380825E-04 (-0.5609393E-06)
number of electron 577.9999658 magnetization
augmentation part 8.5065581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.6681 2.0743 1.4141 1.4141 0.9098 0.9098 0.7483 0.7483 0.8104 0.8104
0.7272 0.3831 0.4762
free energy = -0.785065822276E+03 energy without entropy= -0.785149588813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 15) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.2605262E-04 (-0.3556022E-06)
number of electron 577.9999658 magnetization
augmentation part 8.5065755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0990
2.6724 2.2525 1.4834 1.4834 0.9423 0.9423 0.7469 0.7469 0.9062 0.9062
0.3831 0.7902 0.4766 0.6540
free energy = -0.785065848328E+03 energy without entropy= -0.785149611939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 16) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.1659155E-04 (-0.3684222E-06)
number of electron 577.9999658 magnetization
augmentation part 8.5065012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.7317 2.2429 1.5815 1.5815 0.9298 0.9298 1.0129 1.0129 0.7256 0.7256
0.8405 0.8405 0.3831 0.6795 0.4761
free energy = -0.785065864920E+03 energy without entropy= -0.785149634214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 17) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.1399209E-04 (-0.1855144E-06)
number of electron 577.9999658 magnetization
augmentation part 8.5064900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
3.1362 2.4745 1.5385 1.2230 1.2230 1.2570 0.9640 0.9640 0.9265 0.9265
0.7134 0.7134 0.3831 0.4763 0.6348 0.6348
free energy = -0.785065878912E+03 energy without entropy= -0.785149648387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 18) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1417317E-04 (-0.1816694E-06)
number of electron 577.9999658 magnetization
augmentation part 8.5064703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
3.4106 2.5490 1.5858 1.1253 1.1253 0.9296 0.9296 1.1454 1.1454 1.0838
0.7486 0.7486 0.7757 0.6832 0.3831 0.4793 0.4793
free energy = -0.785065893085E+03 energy without entropy= -0.785149660704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 19) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4848509E-05 (-0.5589162E-07)
number of electron 577.9999658 magnetization
augmentation part 8.5064703 magnetization
free energy = -0.785065897933E+03 energy without entropy= -0.785149668039E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5860 2 -92.5369 3 -91.0992 4 -91.0286 5 -91.2765
6 -93.1459 7 -91.1725 8 -92.7672 9 -91.1549 10 -91.0744
11 -91.4376 12 -92.6371 13 -91.1315 14 -93.0300 15 -90.9627
16 -91.0664 17 -91.3972 18 -92.2964 19 -91.1814 20 -92.8834
21 -91.0450 22 -90.9034 23 -91.0971 24 -91.1535 25 -91.0958
26 -91.4975 27 -90.9689 28 -92.8000 29 -91.1653 30 -92.8667
31 -91.0813 32 -91.1629 33 -91.7276 34 -90.9254 35 -91.3476
36 -92.5768 37 -91.1580 38 -92.8013 39 -91.2191 40 -90.9962
41 -91.2963 42 -90.9626 43 -91.1995 44 -92.7026 45 -91.2336
46 -92.7088 47 -91.1480 48 -91.0549 49 -91.2700 50 -91.0390
51 -91.3261 52 -93.1597 53 -91.1701 54 -92.7744 55 -91.1030
56 -91.3158 57 -91.2243 58 -91.2576 59 -91.1942 60 -91.3367
61 -91.2114 62 -91.2663 63 -91.1481 64 -91.2756 65 -79.4261
66 -77.9476 67 -79.4642 68 -79.0857 69 -79.7467 70 -77.4540
71 -79.4900 72 -79.3446 73 -79.5066 74 -79.2269 75 -78.0956
76 -78.8313 77 -79.5931 78 -79.2546 79 -77.8634 80 -78.8772
81 -77.4115 82 -78.1986 83 -78.4949 84 -78.7874 85 -78.9596
86 -78.7931 87 -78.6269 88 -78.5431 89 -77.7034 90 -79.7525
91 -78.7595 92 -78.6607 93 -78.2682 94 -80.3012 95 -78.2217
96 -78.4202 97 -79.4381 98 -79.2503 99 -79.3890 100 -78.3513
101 -78.4122 102 -83.4282 103 -82.7396 104 -83.5531 105 -83.0274
106 -83.5614 107 -82.9280 108 -82.4602 109 -82.6491 110 -82.7106
111 -82.6539 112 -82.7523 113 -82.4787 114 -83.0555 115 -83.4434
116 -82.6372 117 -83.1197 118 -83.5031 119 -82.6758 120 -83.0730
121 -82.9967 122 -83.0905 123 -82.9532 124 -82.6930 125 -83.1188
126 -55.5236 127 -56.3183 128 -57.8406 129 -56.2139 130 -39.0623
131 -39.0462 132 -39.0820 133 -39.7088 134 -39.7314 135 -39.9550
136 -40.0174 137 -39.4391 138 -39.0418 139 -39.7973 140 -39.5290
141 -39.3571
E-fermi : -2.0303 XC(G=0): -3.2150 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2032 2.00000
2 -23.7790 2.00000
3 -23.7294 2.00000
4 -23.6654 2.00000
5 -23.6238 2.00000
6 -23.5706 2.00000
7 -23.4536 2.00000
8 -23.3346 2.00000
9 -23.3104 2.00000
10 -23.2266 2.00000
11 -23.1990 2.00000
12 -23.1394 2.00000
13 -23.0646 2.00000
14 -22.9820 2.00000
15 -22.8132 2.00000
16 -22.6830 2.00000
17 -22.5674 2.00000
18 -22.4079 2.00000
19 -22.2344 2.00000
20 -22.2075 2.00000
21 -22.1817 2.00000
22 -22.0754 2.00000
23 -22.0682 2.00000
24 -21.8925 2.00000
25 -21.8611 2.00000
26 -21.7336 2.00000
27 -21.7047 2.00000
28 -21.5799 2.00000
29 -21.5388 2.00000
30 -21.4279 2.00000
31 -21.3744 2.00000
32 -21.3464 2.00000
33 -21.3268 2.00000
34 -21.1977 2.00000
35 -21.0408 2.00000
36 -20.7971 2.00000
37 -20.7319 2.00000
38 -17.0099 2.00000
39 -14.8893 2.00000
40 -14.4485 2.00000
41 -13.2572 2.00000
42 -13.0621 2.00000
43 -13.0161 2.00000
44 -12.6773 2.00000
45 -12.6360 2.00000
46 -12.5544 2.00000
47 -12.5315 2.00000
48 -12.4930 2.00000
49 -12.4785 2.00000
50 -12.3855 2.00000
51 -12.3050 2.00000
52 -12.2941 2.00000
53 -12.2069 2.00000
54 -12.1419 2.00000
55 -11.9677 2.00000
56 -11.8856 2.00000
57 -11.8040 2.00000
58 -11.7238 2.00000
59 -11.6580 2.00000
60 -11.6268 2.00000
61 -11.5239 2.00000
62 -11.4975 2.00000
63 -11.4417 2.00000
64 -11.3548 2.00000
65 -11.3030 2.00000
66 -11.2520 2.00000
67 -11.2076 2.00000
68 -11.1674 2.00000
69 -11.1282 2.00000
70 -11.0446 2.00000
71 -11.0138 2.00000
72 -10.9930 2.00000
73 -10.9649 2.00000
74 -10.8424 2.00000
75 -10.6774 2.00000
76 -10.5925 2.00000
77 -10.5161 2.00000
78 -10.4756 2.00000
79 -10.4576 2.00000
80 -10.3508 2.00000
81 -10.2733 2.00000
82 -10.2539 2.00000
83 -10.2076 2.00000
84 -10.1486 2.00000
85 -10.1376 2.00000
86 -10.0905 2.00000
87 -10.0021 2.00000
88 -9.9533 2.00000
89 -9.9348 2.00000
90 -9.8721 2.00000
91 -9.8253 2.00000
92 -9.7776 2.00000
93 -9.7592 2.00000
94 -9.7309 2.00000
95 -9.6823 2.00000
96 -9.6306 2.00000
97 -9.6081 2.00000
98 -9.5761 2.00000
99 -9.5624 2.00000
100 -9.5144 2.00000
101 -9.4544 2.00000
102 -9.4384 2.00000
103 -9.3892 2.00000
104 -9.3553 2.00000
105 -9.2506 2.00000
106 -9.2149 2.00000
107 -9.1754 2.00000
108 -9.1515 2.00000
109 -9.1046 2.00000
110 -9.0731 2.00000
111 -9.0476 2.00000
112 -8.9598 2.00000
113 -8.9385 2.00000
114 -8.9189 2.00000
115 -8.8562 2.00000
116 -8.8249 2.00000
117 -8.8080 2.00000
118 -8.7393 2.00000
119 -8.7077 2.00000
120 -8.6595 2.00000
121 -8.6171 2.00000
122 -8.5898 2.00000
123 -8.5418 2.00000
124 -8.5261 2.00000
125 -8.4983 2.00000
126 -8.4734 2.00000
127 -8.4311 2.00000
128 -8.3970 2.00000
129 -8.3895 2.00000
130 -8.3672 2.00000
131 -8.2893 2.00000
132 -8.2819 2.00000
133 -8.2442 2.00000
134 -8.1943 2.00000
135 -8.1591 2.00000
136 -8.1270 2.00000
137 -8.0927 2.00000
138 -8.0604 2.00000
139 -8.0215 2.00000
140 -7.9708 2.00000
141 -7.9470 2.00000
142 -7.9240 2.00000
143 -7.9125 2.00000
144 -7.8767 2.00000
145 -7.8187 2.00000
146 -7.7795 2.00000
147 -7.7699 2.00000
148 -7.7278 2.00000
149 -7.6678 2.00000
150 -7.6310 2.00000
151 -7.5586 2.00000
152 -7.5139 2.00000
153 -7.4651 2.00000
154 -7.4580 2.00000
155 -7.4299 2.00000
156 -7.3706 2.00000
157 -7.3060 2.00000
158 -7.3007 2.00000
159 -7.2654 2.00000
160 -7.2263 2.00000
161 -7.2000 2.00000
162 -7.1637 2.00000
163 -7.1386 2.00000
164 -7.1256 2.00000
165 -7.1164 2.00000
166 -7.0774 2.00000
167 -7.0697 2.00000
168 -7.0267 2.00000
169 -7.0186 2.00000
170 -7.0013 2.00000
171 -6.9605 2.00000
172 -6.9287 2.00000
173 -6.9098 2.00000
174 -6.8667 2.00000
175 -6.8492 2.00000
176 -6.8464 2.00000
177 -6.8403 2.00000
178 -6.8241 2.00000
179 -6.7315 2.00000
180 -6.6921 2.00000
181 -6.6534 2.00000
182 -6.6084 2.00000
183 -6.5625 2.00000
184 -6.5258 2.00000
185 -6.5177 2.00000
186 -6.5059 2.00000
187 -6.4599 2.00000
188 -6.4206 2.00000
189 -6.4070 2.00000
190 -6.3841 2.00000
191 -6.3558 2.00000
192 -6.3340 2.00000
193 -6.2626 2.00000
194 -6.2198 2.00000
195 -6.2152 2.00000
196 -6.1872 2.00000
197 -6.1750 2.00000
198 -6.1099 2.00000
199 -6.0923 2.00000
200 -6.0691 2.00000
201 -6.0474 2.00000
202 -5.9980 2.00000
203 -5.9821 2.00000
204 -5.9754 2.00000
205 -5.9365 2.00000
206 -5.9200 2.00000
207 -5.8963 2.00000
208 -5.8636 2.00000
209 -5.8418 2.00000
210 -5.7932 2.00000
211 -5.7479 2.00000
212 -5.6927 2.00000
213 -5.6623 2.00000
214 -5.6459 2.00000
215 -5.6180 2.00000
216 -5.5597 2.00000
217 -5.5287 2.00000
218 -5.4808 2.00000
219 -5.4031 2.00000
220 -5.3961 2.00000
221 -5.3556 2.00000
222 -5.3292 2.00000
223 -5.2815 2.00000
224 -5.2295 2.00000
225 -5.1367 2.00000
226 -5.1112 2.00000
227 -5.0055 2.00000
228 -4.9677 2.00000
229 -4.8949 2.00000
230 -4.7996 2.00000
231 -4.7527 2.00000
232 -4.7362 2.00000
233 -4.7138 2.00000
234 -4.5704 2.00000
235 -4.5370 2.00000
236 -4.5321 2.00000
237 -4.4679 2.00000
238 -4.4631 2.00000
239 -4.4554 2.00000
240 -4.3995 2.00000
241 -4.3714 2.00000
242 -4.3566 2.00000
243 -4.3237 2.00000
244 -4.2717 2.00000
245 -4.2067 2.00000
246 -4.1802 2.00000
247 -4.1606 2.00000
248 -4.1496 2.00000
249 -4.0998 2.00000
250 -4.0333 2.00000
251 -4.0112 2.00000
252 -3.9170 2.00000
253 -3.8771 2.00000
254 -3.7838 2.00000
255 -3.7242 2.00000
256 -3.7092 2.00000
257 -3.6883 2.00000
258 -3.6734 2.00000
259 -3.5628 2.00000
260 -3.5062 2.00000
261 -3.3751 2.00000
262 -3.3215 2.00000
263 -3.2696 2.00000
264 -3.1746 2.00000
265 -3.0860 2.00000
266 -3.0344 2.00000
267 -3.0069 2.00000
268 -2.8688 2.00000
269 -2.8464 2.00000
270 -2.7822 2.00000
271 -2.7527 2.00000
272 -2.7107 2.00002
273 -2.6859 2.00004
274 -2.6523 2.00010
275 -2.6440 2.00013
276 -2.6129 2.00030
277 -2.5693 2.00093
278 -2.5242 2.00265
279 -2.4459 2.01234
280 -2.4330 2.01531
281 -2.4104 2.02176
282 -2.4038 2.02395
283 -2.3565 2.04330
284 -2.3379 2.05185
285 -2.3144 2.06201
286 -2.1773 1.94285
287 -2.1236 1.70207
288 -2.0836 1.43342
289 -2.0363 1.05028
290 -2.0035 0.77533
291 -1.9747 0.54918
292 -1.9160 0.18643
293 -1.7607 -0.06697
294 -1.6874 -0.03584
295 -1.6435 -0.01968
296 -1.5510 -0.00363
297 -1.4840 -0.00077
298 -1.4166 -0.00013
299 -1.3579 -0.00002
300 -1.3009 -0.00000
301 -1.2843 -0.00000
302 -1.1777 -0.00000
303 -1.1192 -0.00000
304 -1.0616 -0.00000
305 -1.0136 -0.00000
306 -0.9583 -0.00000
307 -0.9334 -0.00000
308 -0.8242 -0.00000
309 -0.7855 -0.00000
310 -0.7578 -0.00000
311 -0.7318 -0.00000
312 -0.6555 -0.00000
313 -0.5975 -0.00000
314 -0.5765 -0.00000
315 -0.4545 -0.00000
316 -0.4320 -0.00000
317 -0.4123 -0.00000
318 -0.3851 -0.00000
319 -0.2989 -0.00000
320 -0.2713 -0.00000
321 -0.2316 -0.00000
322 -0.1662 -0.00000
323 -0.1569 -0.00000
324 -0.0877 -0.00000
325 -0.0400 -0.00000
326 0.0503 -0.00000
327 0.0831 -0.00000
328 0.1114 -0.00000
329 0.1364 -0.00000
330 0.1778 -0.00000
331 0.2693 -0.00000
332 0.2868 -0.00000
333 0.3327 -0.00000
334 0.3764 -0.00000
335 0.3924 -0.00000
336 0.4359 -0.00000
337 0.4746 -0.00000
338 0.5070 -0.00000
339 0.5757 -0.00000
340 0.6077 -0.00000
341 0.6244 -0.00000
342 0.6791 -0.00000
343 0.6826 -0.00000
344 0.7321 -0.00000
345 0.7449 -0.00000
346 0.7842 -0.00000
347 0.7961 -0.00000
348 0.8621 -0.00000
349 0.9173 -0.00000
350 0.9510 -0.00000
351 0.9633 -0.00000
352 0.9838 -0.00000
353 1.0488 -0.00000
354 1.0744 -0.00000
355 1.1078 -0.00000
356 1.1681 -0.00000
357 1.1878 -0.00000
358 1.2465 -0.00000
359 1.2972 -0.00000
360 1.3319 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -23.7725 2.00000
3 -23.7316 2.00000
4 -23.6688 2.00000
5 -23.6341 2.00000
6 -23.5680 2.00000
7 -23.4529 2.00000
8 -23.3277 2.00000
9 -23.3039 2.00000
10 -23.2305 2.00000
11 -23.1930 2.00000
12 -23.1438 2.00000
13 -23.0741 2.00000
14 -22.9772 2.00000
15 -22.8136 2.00000
16 -22.6816 2.00000
17 -22.5672 2.00000
18 -22.4114 2.00000
19 -22.2318 2.00000
20 -22.2128 2.00000
21 -22.1768 2.00000
22 -22.0744 2.00000
23 -22.0670 2.00000
24 -21.8942 2.00000
25 -21.8611 2.00000
26 -21.7349 2.00000
27 -21.7074 2.00000
28 -21.5798 2.00000
29 -21.5348 2.00000
30 -21.4284 2.00000
31 -21.3744 2.00000
32 -21.3464 2.00000
33 -21.3269 2.00000
34 -21.1977 2.00000
35 -21.0408 2.00000
36 -20.7971 2.00000
37 -20.7319 2.00000
38 -17.0099 2.00000
39 -14.8893 2.00000
40 -14.4485 2.00000
41 -13.1822 2.00000
42 -13.0405 2.00000
43 -12.9497 2.00000
44 -12.8781 2.00000
45 -12.8298 2.00000
46 -12.6512 2.00000
47 -12.5847 2.00000
48 -12.4911 2.00000
49 -12.4169 2.00000
50 -12.3513 2.00000
51 -12.2080 2.00000
52 -12.1512 2.00000
53 -12.0714 2.00000
54 -12.0411 2.00000
55 -11.9693 2.00000
56 -11.8273 2.00000
57 -11.7661 2.00000
58 -11.7441 2.00000
59 -11.6649 2.00000
60 -11.6377 2.00000
61 -11.5599 2.00000
62 -11.5221 2.00000
63 -11.4667 2.00000
64 -11.3906 2.00000
65 -11.3440 2.00000
66 -11.2879 2.00000
67 -11.2591 2.00000
68 -11.2141 2.00000
69 -11.1535 2.00000
70 -11.1332 2.00000
71 -11.0884 2.00000
72 -10.9855 2.00000
73 -10.8258 2.00000
74 -10.6814 2.00000
75 -10.6492 2.00000
76 -10.5966 2.00000
77 -10.5135 2.00000
78 -10.4706 2.00000
79 -10.4187 2.00000
80 -10.3760 2.00000
81 -10.2457 2.00000
82 -10.2282 2.00000
83 -10.1923 2.00000
84 -10.1711 2.00000
85 -10.1497 2.00000
86 -10.0840 2.00000
87 -10.0614 2.00000
88 -9.9711 2.00000
89 -9.9543 2.00000
90 -9.9018 2.00000
91 -9.8686 2.00000
92 -9.8213 2.00000
93 -9.8052 2.00000
94 -9.7456 2.00000
95 -9.7312 2.00000
96 -9.6814 2.00000
97 -9.6258 2.00000
98 -9.5918 2.00000
99 -9.5614 2.00000
100 -9.5025 2.00000
101 -9.4822 2.00000
102 -9.4568 2.00000
103 -9.4007 2.00000
104 -9.3303 2.00000
105 -9.3017 2.00000
106 -9.2443 2.00000
107 -9.1619 2.00000
108 -9.1400 2.00000
109 -9.1136 2.00000
110 -9.0675 2.00000
111 -9.0141 2.00000
112 -9.0094 2.00000
113 -8.9808 2.00000
114 -8.9024 2.00000
115 -8.8824 2.00000
116 -8.8329 2.00000
117 -8.7550 2.00000
118 -8.7217 2.00000
119 -8.6914 2.00000
120 -8.6658 2.00000
121 -8.6082 2.00000
122 -8.5759 2.00000
123 -8.5477 2.00000
124 -8.5119 2.00000
125 -8.4741 2.00000
126 -8.4165 2.00000
127 -8.4002 2.00000
128 -8.3638 2.00000
129 -8.3525 2.00000
130 -8.3015 2.00000
131 -8.2779 2.00000
132 -8.2345 2.00000
133 -8.1499 2.00000
134 -8.1327 2.00000
135 -8.1219 2.00000
136 -8.0939 2.00000
137 -8.0603 2.00000
138 -8.0450 2.00000
139 -7.9928 2.00000
140 -7.9828 2.00000
141 -7.9440 2.00000
142 -7.8929 2.00000
143 -7.8652 2.00000
144 -7.8352 2.00000
145 -7.7845 2.00000
146 -7.7529 2.00000
147 -7.7168 2.00000
148 -7.6793 2.00000
149 -7.6207 2.00000
150 -7.5895 2.00000
151 -7.5559 2.00000
152 -7.5195 2.00000
153 -7.4727 2.00000
154 -7.4467 2.00000
155 -7.4125 2.00000
156 -7.3869 2.00000
157 -7.3689 2.00000
158 -7.3402 2.00000
159 -7.2836 2.00000
160 -7.2665 2.00000
161 -7.2467 2.00000
162 -7.2102 2.00000
163 -7.1871 2.00000
164 -7.1532 2.00000
165 -7.1366 2.00000
166 -7.1010 2.00000
167 -7.0862 2.00000
168 -7.0566 2.00000
169 -7.0321 2.00000
170 -6.9777 2.00000
171 -6.9525 2.00000
172 -6.9356 2.00000
173 -6.8800 2.00000
174 -6.8666 2.00000
175 -6.8546 2.00000
176 -6.8491 2.00000
177 -6.8402 2.00000
178 -6.8031 2.00000
179 -6.7642 2.00000
180 -6.7446 2.00000
181 -6.7124 2.00000
182 -6.6766 2.00000
183 -6.6257 2.00000
184 -6.5857 2.00000
185 -6.5449 2.00000
186 -6.5137 2.00000
187 -6.4865 2.00000
188 -6.4775 2.00000
189 -6.4455 2.00000
190 -6.4179 2.00000
191 -6.3877 2.00000
192 -6.3703 2.00000
193 -6.3292 2.00000
194 -6.2748 2.00000
195 -6.2219 2.00000
196 -6.2047 2.00000
197 -6.1841 2.00000
198 -6.1460 2.00000
199 -6.1129 2.00000
200 -6.0850 2.00000
201 -6.0249 2.00000
202 -6.0018 2.00000
203 -5.9622 2.00000
204 -5.9383 2.00000
205 -5.9175 2.00000
206 -5.9012 2.00000
207 -5.8571 2.00000
208 -5.8483 2.00000
209 -5.8017 2.00000
210 -5.7665 2.00000
211 -5.6982 2.00000
212 -5.6713 2.00000
213 -5.6278 2.00000
214 -5.6031 2.00000
215 -5.5504 2.00000
216 -5.5311 2.00000
217 -5.4835 2.00000
218 -5.4365 2.00000
219 -5.4064 2.00000
220 -5.3674 2.00000
221 -5.3249 2.00000
222 -5.2788 2.00000
223 -5.1930 2.00000
224 -5.1502 2.00000
225 -5.1141 2.00000
226 -5.0874 2.00000
227 -5.0568 2.00000
228 -5.0091 2.00000
229 -4.9786 2.00000
230 -4.9177 2.00000
231 -4.8727 2.00000
232 -4.8270 2.00000
233 -4.8179 2.00000
234 -4.7063 2.00000
235 -4.6768 2.00000
236 -4.6671 2.00000
237 -4.6145 2.00000
238 -4.5785 2.00000
239 -4.5140 2.00000
240 -4.4911 2.00000
241 -4.4290 2.00000
242 -4.3536 2.00000
243 -4.2786 2.00000
244 -4.2159 2.00000
245 -4.1392 2.00000
246 -4.1183 2.00000
247 -4.0076 2.00000
248 -3.9930 2.00000
249 -3.9571 2.00000
250 -3.9113 2.00000
251 -3.8622 2.00000
252 -3.8341 2.00000
253 -3.7981 2.00000
254 -3.7625 2.00000
255 -3.6971 2.00000
256 -3.6513 2.00000
257 -3.5976 2.00000
258 -3.5323 2.00000
259 -3.4865 2.00000
260 -3.4442 2.00000
261 -3.3950 2.00000
262 -3.3446 2.00000
263 -3.2800 2.00000
264 -3.2312 2.00000
265 -3.1941 2.00000
266 -3.0764 2.00000
267 -2.9469 2.00000
268 -2.9221 2.00000
269 -2.8991 2.00000
270 -2.8545 2.00000
271 -2.8190 2.00000
272 -2.7561 2.00000
273 -2.7160 2.00001
274 -2.6390 2.00015
275 -2.6086 2.00034
276 -2.5687 2.00094
277 -2.5090 2.00368
278 -2.4964 2.00477
279 -2.4779 2.00688
280 -2.4390 2.01385
281 -2.3970 2.02635
282 -2.3430 2.04954
283 -2.3155 2.06157
284 -2.2620 2.06944
285 -2.2273 2.04694
286 -2.2017 2.00648
287 -2.1814 1.95536
288 -2.1334 1.75683
289 -2.0789 1.39776
290 -1.9990 0.73896
291 -1.9093 0.15530
292 -1.8348 -0.04523
293 -1.7917 -0.07059
294 -1.7572 -0.06591
295 -1.6792 -0.03239
296 -1.6178 -0.01299
297 -1.5662 -0.00497
298 -1.4657 -0.00049
299 -1.4267 -0.00017
300 -1.3718 -0.00003
301 -1.3004 -0.00000
302 -1.2198 -0.00000
303 -1.1655 -0.00000
304 -1.0625 -0.00000
305 -1.0048 -0.00000
306 -0.9639 -0.00000
307 -0.8729 -0.00000
308 -0.8393 -0.00000
309 -0.7992 -0.00000
310 -0.7625 -0.00000
311 -0.7091 -0.00000
312 -0.6465 -0.00000
313 -0.5386 -0.00000
314 -0.5259 -0.00000
315 -0.4792 -0.00000
316 -0.4276 -0.00000
317 -0.3513 -0.00000
318 -0.3004 -0.00000
319 -0.2687 -0.00000
320 -0.2278 -0.00000
321 -0.1572 -0.00000
322 -0.1111 -0.00000
323 -0.0916 -0.00000
324 -0.0441 -0.00000
325 -0.0065 -0.00000
326 0.0515 -0.00000
327 0.0843 -0.00000
328 0.0955 -0.00000
329 0.1522 -0.00000
330 0.1906 -0.00000
331 0.2209 -0.00000
332 0.2725 -0.00000
333 0.3061 -0.00000
334 0.3560 -0.00000
335 0.4095 -0.00000
336 0.4543 -0.00000
337 0.4803 -0.00000
338 0.5158 -0.00000
339 0.5572 -0.00000
340 0.6028 -0.00000
341 0.6304 -0.00000
342 0.6759 -0.00000
343 0.7081 -0.00000
344 0.7649 -0.00000
345 0.7690 -0.00000
346 0.8058 -0.00000
347 0.8405 -0.00000
348 0.9288 -0.00000
349 0.9560 -0.00000
350 1.0026 -0.00000
351 1.0160 -0.00000
352 1.0267 -0.00000
353 1.0665 -0.00000
354 1.0982 -0.00000
355 1.1202 -0.00000
356 1.1435 -0.00000
357 1.2003 -0.00000
358 1.2193 -0.00000
359 1.2484 -0.00000
360 1.2902 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2032 2.00000
2 -23.7789 2.00000
3 -23.7296 2.00000
4 -23.6657 2.00000
5 -23.6246 2.00000
6 -23.5692 2.00000
7 -23.4530 2.00000
8 -23.3349 2.00000
9 -23.3100 2.00000
10 -23.2380 2.00000
11 -23.1841 2.00000
12 -23.1415 2.00000
13 -23.0702 2.00000
14 -22.9779 2.00000
15 -22.8138 2.00000
16 -22.6832 2.00000
17 -22.5674 2.00000
18 -22.4082 2.00000
19 -22.2295 2.00000
20 -22.2120 2.00000
21 -22.1825 2.00000
22 -22.0740 2.00000
23 -22.0688 2.00000
24 -21.8924 2.00000
25 -21.8613 2.00000
26 -21.7333 2.00000
27 -21.7049 2.00000
28 -21.5799 2.00000
29 -21.5388 2.00000
30 -21.4279 2.00000
31 -21.3745 2.00000
32 -21.3464 2.00000
33 -21.3268 2.00000
34 -21.1976 2.00000
35 -21.0408 2.00000
36 -20.7971 2.00000
37 -20.7319 2.00000
38 -17.0099 2.00000
39 -14.8893 2.00000
40 -14.4485 2.00000
41 -13.2440 2.00000
42 -13.1261 2.00000
43 -12.9416 2.00000
44 -12.7362 2.00000
45 -12.6024 2.00000
46 -12.5527 2.00000
47 -12.5345 2.00000
48 -12.4973 2.00000
49 -12.4369 2.00000
50 -12.3944 2.00000
51 -12.3230 2.00000
52 -12.3010 2.00000
53 -12.2584 2.00000
54 -12.1201 2.00000
55 -11.9371 2.00000
56 -11.8127 2.00000
57 -11.7988 2.00000
58 -11.7277 2.00000
59 -11.6833 2.00000
60 -11.6278 2.00000
61 -11.6095 2.00000
62 -11.4785 2.00000
63 -11.4351 2.00000
64 -11.3644 2.00000
65 -11.3061 2.00000
66 -11.2916 2.00000
67 -11.1991 2.00000
68 -11.1810 2.00000
69 -11.1247 2.00000
70 -11.0902 2.00000
71 -11.0312 2.00000
72 -10.9489 2.00000
73 -10.9107 2.00000
74 -10.7158 2.00000
75 -10.6691 2.00000
76 -10.5925 2.00000
77 -10.5090 2.00000
78 -10.4865 2.00000
79 -10.4617 2.00000
80 -10.3733 2.00000
81 -10.3041 2.00000
82 -10.2734 2.00000
83 -10.2149 2.00000
84 -10.1812 2.00000
85 -10.1382 2.00000
86 -10.0816 2.00000
87 -10.0358 2.00000
88 -9.9774 2.00000
89 -9.9378 2.00000
90 -9.8850 2.00000
91 -9.8449 2.00000
92 -9.7651 2.00000
93 -9.7525 2.00000
94 -9.7256 2.00000
95 -9.6927 2.00000
96 -9.6419 2.00000
97 -9.6035 2.00000
98 -9.5812 2.00000
99 -9.5154 2.00000
100 -9.4906 2.00000
101 -9.4679 2.00000
102 -9.4143 2.00000
103 -9.3884 2.00000
104 -9.3347 2.00000
105 -9.2864 2.00000
106 -9.1714 2.00000
107 -9.1477 2.00000
108 -9.1308 2.00000
109 -9.1107 2.00000
110 -9.0828 2.00000
111 -9.0297 2.00000
112 -8.9794 2.00000
113 -8.9621 2.00000
114 -8.9181 2.00000
115 -8.8602 2.00000
116 -8.8221 2.00000
117 -8.8051 2.00000
118 -8.7265 2.00000
119 -8.6944 2.00000
120 -8.6622 2.00000
121 -8.6081 2.00000
122 -8.5763 2.00000
123 -8.5656 2.00000
124 -8.5291 2.00000
125 -8.5081 2.00000
126 -8.4613 2.00000
127 -8.4482 2.00000
128 -8.4057 2.00000
129 -8.3961 2.00000
130 -8.3775 2.00000
131 -8.3115 2.00000
132 -8.2821 2.00000
133 -8.2293 2.00000
134 -8.2122 2.00000
135 -8.1595 2.00000
136 -8.1072 2.00000
137 -8.0927 2.00000
138 -8.0786 2.00000
139 -8.0083 2.00000
140 -7.9913 2.00000
141 -7.9714 2.00000
142 -7.9489 2.00000
143 -7.8814 2.00000
144 -7.8453 2.00000
145 -7.8161 2.00000
146 -7.7755 2.00000
147 -7.7573 2.00000
148 -7.7035 2.00000
149 -7.6615 2.00000
150 -7.6300 2.00000
151 -7.5908 2.00000
152 -7.5312 2.00000
153 -7.4740 2.00000
154 -7.4387 2.00000
155 -7.4060 2.00000
156 -7.3872 2.00000
157 -7.3111 2.00000
158 -7.2869 2.00000
159 -7.2497 2.00000
160 -7.2289 2.00000
161 -7.1925 2.00000
162 -7.1598 2.00000
163 -7.1466 2.00000
164 -7.1318 2.00000
165 -7.1052 2.00000
166 -7.0815 2.00000
167 -7.0711 2.00000
168 -7.0403 2.00000
169 -7.0215 2.00000
170 -6.9822 2.00000
171 -6.9556 2.00000
172 -6.9217 2.00000
173 -6.9066 2.00000
174 -6.8666 2.00000
175 -6.8491 2.00000
176 -6.8472 2.00000
177 -6.8403 2.00000
178 -6.7921 2.00000
179 -6.7367 2.00000
180 -6.6939 2.00000
181 -6.6730 2.00000
182 -6.6193 2.00000
183 -6.5794 2.00000
184 -6.5477 2.00000
185 -6.5247 2.00000
186 -6.5102 2.00000
187 -6.4816 2.00000
188 -6.4520 2.00000
189 -6.3898 2.00000
190 -6.3798 2.00000
191 -6.3615 2.00000
192 -6.3076 2.00000
193 -6.2754 2.00000
194 -6.2483 2.00000
195 -6.2038 2.00000
196 -6.1940 2.00000
197 -6.1757 2.00000
198 -6.1343 2.00000
199 -6.1022 2.00000
200 -6.0651 2.00000
201 -6.0517 2.00000
202 -6.0053 2.00000
203 -5.9865 2.00000
204 -5.9732 2.00000
205 -5.9409 2.00000
206 -5.9319 2.00000
207 -5.8890 2.00000
208 -5.8664 2.00000
209 -5.8306 2.00000
210 -5.7952 2.00000
211 -5.7352 2.00000
212 -5.6828 2.00000
213 -5.6582 2.00000
214 -5.6434 2.00000
215 -5.6108 2.00000
216 -5.5798 2.00000
217 -5.5240 2.00000
218 -5.5180 2.00000
219 -5.4428 2.00000
220 -5.4009 2.00000
221 -5.3765 2.00000
222 -5.3253 2.00000
223 -5.1982 2.00000
224 -5.1215 2.00000
225 -5.0856 2.00000
226 -5.0286 2.00000
227 -4.9540 2.00000
228 -4.8765 2.00000
229 -4.8524 2.00000
230 -4.7733 2.00000
231 -4.7286 2.00000
232 -4.7125 2.00000
233 -4.6829 2.00000
234 -4.6483 2.00000
235 -4.5688 2.00000
236 -4.5463 2.00000
237 -4.5129 2.00000
238 -4.5030 2.00000
239 -4.4653 2.00000
240 -4.4470 2.00000
241 -4.4032 2.00000
242 -4.3628 2.00000
243 -4.3471 2.00000
244 -4.2778 2.00000
245 -4.2609 2.00000
246 -4.2307 2.00000
247 -4.1693 2.00000
248 -4.1556 2.00000
249 -4.1273 2.00000
250 -4.0862 2.00000
251 -4.0441 2.00000
252 -3.9949 2.00000
253 -3.9407 2.00000
254 -3.8582 2.00000
255 -3.7131 2.00000
256 -3.6884 2.00000
257 -3.5940 2.00000
258 -3.5186 2.00000
259 -3.4872 2.00000
260 -3.4773 2.00000
261 -3.3867 2.00000
262 -3.3267 2.00000
263 -3.2741 2.00000
264 -3.2157 2.00000
265 -3.1705 2.00000
266 -3.0053 2.00000
267 -2.9284 2.00000
268 -2.8828 2.00000
269 -2.8269 2.00000
270 -2.7781 2.00000
271 -2.7549 2.00000
272 -2.7016 2.00002
273 -2.6773 2.00005
274 -2.6448 2.00012
275 -2.5989 2.00044
276 -2.5851 2.00063
277 -2.5328 2.00219
278 -2.5094 2.00365
279 -2.4834 2.00618
280 -2.4770 2.00700
281 -2.4323 2.01549
282 -2.4199 2.01885
283 -2.3719 2.03640
284 -2.3440 2.04905
285 -2.3189 2.06022
286 -2.2947 2.06837
287 -2.2767 2.07090
288 -2.1680 1.91137
289 -2.1186 1.67271
290 -1.8751 0.03258
291 -1.8130 -0.06387
292 -1.7295 -0.05495
293 -1.7195 -0.05039
294 -1.6557 -0.02358
295 -1.5984 -0.00923
296 -1.5318 -0.00240
297 -1.5059 -0.00132
298 -1.3958 -0.00007
299 -1.3884 -0.00006
300 -1.3391 -0.00001
301 -1.2217 -0.00000
302 -1.1878 -0.00000
303 -1.1291 -0.00000
304 -1.0366 -0.00000
305 -1.0100 -0.00000
306 -0.9255 -0.00000
307 -0.9082 -0.00000
308 -0.8647 -0.00000
309 -0.8095 -0.00000
310 -0.7829 -0.00000
311 -0.7253 -0.00000
312 -0.6717 -0.00000
313 -0.6345 -0.00000
314 -0.5778 -0.00000
315 -0.5265 -0.00000
316 -0.4597 -0.00000
317 -0.4228 -0.00000
318 -0.3731 -0.00000
319 -0.3333 -0.00000
320 -0.2793 -0.00000
321 -0.2087 -0.00000
322 -0.1802 -0.00000
323 -0.0883 -0.00000
324 -0.0630 -0.00000
325 -0.0274 -0.00000
326 -0.0024 -0.00000
327 0.0850 -0.00000
328 0.1385 -0.00000
329 0.1908 -0.00000
330 0.2016 -0.00000
331 0.2587 -0.00000
332 0.2841 -0.00000
333 0.3126 -0.00000
334 0.3447 -0.00000
335 0.3713 -0.00000
336 0.3878 -0.00000
337 0.4243 -0.00000
338 0.4678 -0.00000
339 0.5317 -0.00000
340 0.5574 -0.00000
341 0.5978 -0.00000
342 0.6370 -0.00000
343 0.6690 -0.00000
344 0.7243 -0.00000
345 0.7538 -0.00000
346 0.8192 -0.00000
347 0.8618 -0.00000
348 0.8854 -0.00000
349 0.9504 -0.00000
350 0.9636 -0.00000
351 1.0162 -0.00000
352 1.0411 -0.00000
353 1.0782 -0.00000
354 1.1139 -0.00000
355 1.1254 -0.00000
356 1.1810 -0.00000
357 1.2015 -0.00000
358 1.2449 -0.00000
359 1.2770 -0.00000
360 1.2893 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -23.7724 2.00000
3 -23.7315 2.00000
4 -23.6686 2.00000
5 -23.6357 2.00000
6 -23.5668 2.00000
7 -23.4512 2.00000
8 -23.3262 2.00000
9 -23.3073 2.00000
10 -23.2386 2.00000
11 -23.1797 2.00000
12 -23.1471 2.00000
13 -23.0776 2.00000
14 -22.9745 2.00000
15 -22.8142 2.00000
16 -22.6818 2.00000
17 -22.5672 2.00000
18 -22.4115 2.00000
19 -22.2282 2.00000
20 -22.2159 2.00000
21 -22.1777 2.00000
22 -22.0736 2.00000
23 -22.0671 2.00000
24 -21.8942 2.00000
25 -21.8613 2.00000
26 -21.7346 2.00000
27 -21.7076 2.00000
28 -21.5797 2.00000
29 -21.5348 2.00000
30 -21.4284 2.00000
31 -21.3744 2.00000
32 -21.3463 2.00000
33 -21.3269 2.00000
34 -21.1977 2.00000
35 -21.0408 2.00000
36 -20.7971 2.00000
37 -20.7319 2.00000
38 -17.0099 2.00000
39 -14.8893 2.00000
40 -14.4485 2.00000
41 -13.1699 2.00000
42 -13.0688 2.00000
43 -12.9554 2.00000
44 -12.8797 2.00000
45 -12.7536 2.00000
46 -12.6976 2.00000
47 -12.6136 2.00000
48 -12.4983 2.00000
49 -12.4032 2.00000
50 -12.3224 2.00000
51 -12.2023 2.00000
52 -12.1654 2.00000
53 -12.0947 2.00000
54 -11.9957 2.00000
55 -11.9664 2.00000
56 -11.8454 2.00000
57 -11.7818 2.00000
58 -11.6978 2.00000
59 -11.6794 2.00000
60 -11.6384 2.00000
61 -11.5696 2.00000
62 -11.5431 2.00000
63 -11.4867 2.00000
64 -11.4330 2.00000
65 -11.3706 2.00000
66 -11.3486 2.00000
67 -11.2129 2.00000
68 -11.1810 2.00000
69 -11.1564 2.00000
70 -11.1038 2.00000
71 -10.9810 2.00000
72 -10.9023 2.00000
73 -10.8610 2.00000
74 -10.7871 2.00000
75 -10.6257 2.00000
76 -10.5969 2.00000
77 -10.5130 2.00000
78 -10.4701 2.00000
79 -10.4135 2.00000
80 -10.3635 2.00000
81 -10.2807 2.00000
82 -10.2510 2.00000
83 -10.2097 2.00000
84 -10.1653 2.00000
85 -10.1326 2.00000
86 -10.1018 2.00000
87 -10.0706 2.00000
88 -9.9970 2.00000
89 -9.9439 2.00000
90 -9.9214 2.00000
91 -9.8730 2.00000
92 -9.8063 2.00000
93 -9.7891 2.00000
94 -9.7449 2.00000
95 -9.7180 2.00000
96 -9.6830 2.00000
97 -9.6169 2.00000
98 -9.5852 2.00000
99 -9.5641 2.00000
100 -9.5182 2.00000
101 -9.4711 2.00000
102 -9.4218 2.00000
103 -9.3933 2.00000
104 -9.3674 2.00000
105 -9.2947 2.00000
106 -9.2217 2.00000
107 -9.1765 2.00000
108 -9.1545 2.00000
109 -9.0803 2.00000
110 -9.0495 2.00000
111 -9.0342 2.00000
112 -9.0025 2.00000
113 -8.9593 2.00000
114 -8.9447 2.00000
115 -8.8813 2.00000
116 -8.8268 2.00000
117 -8.7453 2.00000
118 -8.7351 2.00000
119 -8.6925 2.00000
120 -8.6265 2.00000
121 -8.6133 2.00000
122 -8.5767 2.00000
123 -8.5321 2.00000
124 -8.4993 2.00000
125 -8.4732 2.00000
126 -8.4392 2.00000
127 -8.4015 2.00000
128 -8.3837 2.00000
129 -8.3515 2.00000
130 -8.3120 2.00000
131 -8.2778 2.00000
132 -8.2555 2.00000
133 -8.1740 2.00000
134 -8.1472 2.00000
135 -8.1197 2.00000
136 -8.0933 2.00000
137 -8.0523 2.00000
138 -8.0387 2.00000
139 -7.9969 2.00000
140 -7.9665 2.00000
141 -7.9348 2.00000
142 -7.9066 2.00000
143 -7.8657 2.00000
144 -7.8113 2.00000
145 -7.7786 2.00000
146 -7.7628 2.00000
147 -7.6978 2.00000
148 -7.6711 2.00000
149 -7.6137 2.00000
150 -7.5849 2.00000
151 -7.5632 2.00000
152 -7.5065 2.00000
153 -7.4894 2.00000
154 -7.4504 2.00000
155 -7.4152 2.00000
156 -7.3940 2.00000
157 -7.3686 2.00000
158 -7.3461 2.00000
159 -7.2803 2.00000
160 -7.2687 2.00000
161 -7.2627 2.00000
162 -7.2139 2.00000
163 -7.1758 2.00000
164 -7.1578 2.00000
165 -7.1188 2.00000
166 -7.0894 2.00000
167 -7.0711 2.00000
168 -7.0340 2.00000
169 -7.0173 2.00000
170 -6.9814 2.00000
171 -6.9610 2.00000
172 -6.9365 2.00000
173 -6.8951 2.00000
174 -6.8669 2.00000
175 -6.8592 2.00000
176 -6.8491 2.00000
177 -6.8402 2.00000
178 -6.8065 2.00000
179 -6.7695 2.00000
180 -6.7519 2.00000
181 -6.7220 2.00000
182 -6.6905 2.00000
183 -6.6468 2.00000
184 -6.5985 2.00000
185 -6.5679 2.00000
186 -6.5206 2.00000
187 -6.5016 2.00000
188 -6.4646 2.00000
189 -6.4431 2.00000
190 -6.4066 2.00000
191 -6.3886 2.00000
192 -6.3659 2.00000
193 -6.2957 2.00000
194 -6.2821 2.00000
195 -6.2374 2.00000
196 -6.2068 2.00000
197 -6.1642 2.00000
198 -6.1432 2.00000
199 -6.1120 2.00000
200 -6.0889 2.00000
201 -6.0390 2.00000
202 -6.0115 2.00000
203 -5.9757 2.00000
204 -5.9437 2.00000
205 -5.9114 2.00000
206 -5.8946 2.00000
207 -5.8670 2.00000
208 -5.8299 2.00000
209 -5.8072 2.00000
210 -5.7687 2.00000
211 -5.7278 2.00000
212 -5.6841 2.00000
213 -5.6496 2.00000
214 -5.6092 2.00000
215 -5.5513 2.00000
216 -5.5239 2.00000
217 -5.4927 2.00000
218 -5.4438 2.00000
219 -5.3992 2.00000
220 -5.3836 2.00000
221 -5.3012 2.00000
222 -5.2224 2.00000
223 -5.1655 2.00000
224 -5.1335 2.00000
225 -5.1161 2.00000
226 -5.1018 2.00000
227 -5.0130 2.00000
228 -4.9705 2.00000
229 -4.9330 2.00000
230 -4.8929 2.00000
231 -4.8263 2.00000
232 -4.7868 2.00000
233 -4.7738 2.00000
234 -4.7428 2.00000
235 -4.6899 2.00000
236 -4.6356 2.00000
237 -4.5921 2.00000
238 -4.5519 2.00000
239 -4.5229 2.00000
240 -4.4213 2.00000
241 -4.3895 2.00000
242 -4.3685 2.00000
243 -4.3413 2.00000
244 -4.2494 2.00000
245 -4.2001 2.00000
246 -4.1728 2.00000
247 -4.1281 2.00000
248 -4.0887 2.00000
249 -4.0406 2.00000
250 -3.9801 2.00000
251 -3.9385 2.00000
252 -3.8804 2.00000
253 -3.8181 2.00000
254 -3.7177 2.00000
255 -3.6774 2.00000
256 -3.6163 2.00000
257 -3.5566 2.00000
258 -3.5121 2.00000
259 -3.4513 2.00000
260 -3.3782 2.00000
261 -3.3473 2.00000
262 -3.3283 2.00000
263 -3.2472 2.00000
264 -3.2335 2.00000
265 -3.1950 2.00000
266 -3.0789 2.00000
267 -2.9809 2.00000
268 -2.9568 2.00000
269 -2.9055 2.00000
270 -2.8548 2.00000
271 -2.7768 2.00000
272 -2.6979 2.00002
273 -2.6885 2.00003
274 -2.6551 2.00009
275 -2.6175 2.00027
276 -2.5491 2.00151
277 -2.5364 2.00202
278 -2.5126 2.00341
279 -2.4677 2.00835
280 -2.4564 2.01026
281 -2.4023 2.02446
282 -2.3561 2.04346
283 -2.3307 2.05511
284 -2.3203 2.05961
285 -2.2595 2.06880
286 -2.1990 2.00059
287 -2.1692 1.91599
288 -2.0995 1.54864
289 -2.0694 1.32414
290 -2.0362 1.05010
291 -1.9865 0.63927
292 -1.8132 -0.06377
293 -1.7860 -0.07091
294 -1.6996 -0.04122
295 -1.6481 -0.02109
296 -1.5535 -0.00382
297 -1.4795 -0.00069
298 -1.3943 -0.00007
299 -1.3628 -0.00003
300 -1.3382 -0.00001
301 -1.3085 -0.00000
302 -1.2364 -0.00000
303 -1.1885 -0.00000
304 -1.0588 -0.00000
305 -1.0367 -0.00000
306 -0.9773 -0.00000
307 -0.9018 -0.00000
308 -0.8516 -0.00000
309 -0.7928 -0.00000
310 -0.7616 -0.00000
311 -0.7094 -0.00000
312 -0.6364 -0.00000
313 -0.5654 -0.00000
314 -0.5395 -0.00000
315 -0.4689 -0.00000
316 -0.4393 -0.00000
317 -0.3959 -0.00000
318 -0.3283 -0.00000
319 -0.2895 -0.00000
320 -0.2301 -0.00000
321 -0.2114 -0.00000
322 -0.1264 -0.00000
323 -0.0955 -0.00000
324 -0.0506 -0.00000
325 0.0330 -0.00000
326 0.0568 -0.00000
327 0.0939 -0.00000
328 0.1335 -0.00000
329 0.1844 -0.00000
330 0.2141 -0.00000
331 0.2708 -0.00000
332 0.3173 -0.00000
333 0.3482 -0.00000
334 0.4003 -0.00000
335 0.4476 -0.00000
336 0.4554 -0.00000
337 0.5082 -0.00000
338 0.5204 -0.00000
339 0.5412 -0.00000
340 0.5843 -0.00000
341 0.6100 -0.00000
342 0.6397 -0.00000
343 0.6725 -0.00000
344 0.7130 -0.00000
345 0.7183 -0.00000
346 0.7665 -0.00000
347 0.8182 -0.00000
348 0.8366 -0.00000
349 0.8807 -0.00000
350 0.9266 -0.00000
351 0.9759 -0.00000
352 0.9879 -0.00000
353 0.9973 -0.00000
354 1.0451 -0.00000
355 1.0781 -0.00000
356 1.1552 -0.00000
357 1.1664 -0.00000
358 1.2200 -0.00000
359 1.2502 -0.00000
360 1.2701 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2029 2.00000
2 -23.7724 2.00000
3 -23.7314 2.00000
4 -23.6695 2.00000
5 -23.6347 2.00000
6 -23.5669 2.00000
7 -23.4518 2.00000
8 -23.3272 2.00000
9 -23.3057 2.00000
10 -23.2362 2.00000
11 -23.1828 2.00000
12 -23.1470 2.00000
13 -23.0781 2.00000
14 -22.9732 2.00000
15 -22.8147 2.00000
16 -22.6817 2.00000
17 -22.5673 2.00000
18 -22.4112 2.00000
19 -22.2325 2.00000
20 -22.2109 2.00000
21 -22.1786 2.00000
22 -22.0733 2.00000
23 -22.0675 2.00000
24 -21.8942 2.00000
25 -21.8613 2.00000
26 -21.7347 2.00000
27 -21.7075 2.00000
28 -21.5798 2.00000
29 -21.5348 2.00000
30 -21.4284 2.00000
31 -21.3745 2.00000
32 -21.3463 2.00000
33 -21.3269 2.00000
34 -21.1977 2.00000
35 -21.0408 2.00000
36 -20.7971 2.00000
37 -20.7319 2.00000
38 -17.0099 2.00000
39 -14.8893 2.00000
40 -14.4485 2.00000
41 -13.1820 2.00000
42 -13.0236 2.00000
43 -12.9625 2.00000
44 -12.9012 2.00000
45 -12.8236 2.00000
46 -12.6643 2.00000
47 -12.5264 2.00000
48 -12.5069 2.00000
49 -12.4087 2.00000
50 -12.3609 2.00000
51 -12.2427 2.00000
52 -12.1689 2.00000
53 -12.0591 2.00000
54 -11.9921 2.00000
55 -11.9178 2.00000
56 -11.8591 2.00000
57 -11.8182 2.00000
58 -11.7393 2.00000
59 -11.6688 2.00000
60 -11.6451 2.00000
61 -11.5669 2.00000
62 -11.5256 2.00000
63 -11.4425 2.00000
64 -11.4003 2.00000
65 -11.3664 2.00000
66 -11.3444 2.00000
67 -11.2430 2.00000
68 -11.2112 2.00000
69 -11.1934 2.00000
70 -11.1171 2.00000
71 -11.0373 2.00000
72 -10.9148 2.00000
73 -10.7101 2.00000
74 -10.6984 2.00000
75 -10.6255 2.00000
76 -10.5812 2.00000
77 -10.5560 2.00000
78 -10.4853 2.00000
79 -10.4436 2.00000
80 -10.3836 2.00000
81 -10.3348 2.00000
82 -10.2716 2.00000
83 -10.2184 2.00000
84 -10.1764 2.00000
85 -10.1490 2.00000
86 -10.1171 2.00000
87 -10.0525 2.00000
88 -10.0010 2.00000
89 -9.9498 2.00000
90 -9.8982 2.00000
91 -9.8544 2.00000
92 -9.8167 2.00000
93 -9.7503 2.00000
94 -9.7276 2.00000
95 -9.7123 2.00000
96 -9.6601 2.00000
97 -9.6271 2.00000
98 -9.5761 2.00000
99 -9.5636 2.00000
100 -9.4993 2.00000
101 -9.4822 2.00000
102 -9.4379 2.00000
103 -9.4017 2.00000
104 -9.3487 2.00000
105 -9.2726 2.00000
106 -9.2266 2.00000
107 -9.1983 2.00000
108 -9.1519 2.00000
109 -9.1017 2.00000
110 -9.0669 2.00000
111 -9.0476 2.00000
112 -9.0009 2.00000
113 -8.9716 2.00000
114 -8.9087 2.00000
115 -8.8588 2.00000
116 -8.8231 2.00000
117 -8.7598 2.00000
118 -8.7332 2.00000
119 -8.7140 2.00000
120 -8.6411 2.00000
121 -8.6297 2.00000
122 -8.5862 2.00000
123 -8.5376 2.00000
124 -8.5053 2.00000
125 -8.4707 2.00000
126 -8.4286 2.00000
127 -8.3986 2.00000
128 -8.3744 2.00000
129 -8.3130 2.00000
130 -8.2924 2.00000
131 -8.2649 2.00000
132 -8.2441 2.00000
133 -8.2147 2.00000
134 -8.1529 2.00000
135 -8.1270 2.00000
136 -8.0833 2.00000
137 -8.0610 2.00000
138 -8.0236 2.00000
139 -7.9961 2.00000
140 -7.9714 2.00000
141 -7.9307 2.00000
142 -7.8979 2.00000
143 -7.8642 2.00000
144 -7.8433 2.00000
145 -7.7865 2.00000
146 -7.7700 2.00000
147 -7.6963 2.00000
148 -7.6668 2.00000
149 -7.6348 2.00000
150 -7.5821 2.00000
151 -7.5504 2.00000
152 -7.5205 2.00000
153 -7.4569 2.00000
154 -7.4297 2.00000
155 -7.3962 2.00000
156 -7.3829 2.00000
157 -7.3664 2.00000
158 -7.3374 2.00000
159 -7.3025 2.00000
160 -7.2916 2.00000
161 -7.2592 2.00000
162 -7.2313 2.00000
163 -7.1748 2.00000
164 -7.1545 2.00000
165 -7.1295 2.00000
166 -7.0963 2.00000
167 -7.0714 2.00000
168 -7.0467 2.00000
169 -7.0193 2.00000
170 -6.9866 2.00000
171 -6.9456 2.00000
172 -6.9294 2.00000
173 -6.8671 2.00000
174 -6.8559 2.00000
175 -6.8489 2.00000
176 -6.8440 2.00000
177 -6.8402 2.00000
178 -6.8094 2.00000
179 -6.7867 2.00000
180 -6.7542 2.00000
181 -6.7363 2.00000
182 -6.6810 2.00000
183 -6.6420 2.00000
184 -6.6014 2.00000
185 -6.5724 2.00000
186 -6.5456 2.00000
187 -6.5045 2.00000
188 -6.4772 2.00000
189 -6.4457 2.00000
190 -6.4128 2.00000
191 -6.3921 2.00000
192 -6.3661 2.00000
193 -6.3000 2.00000
194 -6.2610 2.00000
195 -6.2198 2.00000
196 -6.2044 2.00000
197 -6.1702 2.00000
198 -6.1255 2.00000
199 -6.1169 2.00000
200 -6.0820 2.00000
201 -6.0246 2.00000
202 -6.0064 2.00000
203 -5.9587 2.00000
204 -5.9449 2.00000
205 -5.9211 2.00000
206 -5.9051 2.00000
207 -5.8760 2.00000
208 -5.8517 2.00000
209 -5.8128 2.00000
210 -5.7834 2.00000
211 -5.7171 2.00000
212 -5.6750 2.00000
213 -5.6521 2.00000
214 -5.6070 2.00000
215 -5.5769 2.00000
216 -5.5354 2.00000
217 -5.4971 2.00000
218 -5.4404 2.00000
219 -5.3886 2.00000
220 -5.3617 2.00000
221 -5.2917 2.00000
222 -5.2281 2.00000
223 -5.1702 2.00000
224 -5.1210 2.00000
225 -5.1006 2.00000
226 -5.0681 2.00000
227 -5.0044 2.00000
228 -4.9798 2.00000
229 -4.9303 2.00000
230 -4.8812 2.00000
231 -4.8420 2.00000
232 -4.7884 2.00000
233 -4.7475 2.00000
234 -4.7247 2.00000
235 -4.6959 2.00000
236 -4.6515 2.00000
237 -4.5946 2.00000
238 -4.5553 2.00000
239 -4.5113 2.00000
240 -4.4935 2.00000
241 -4.4580 2.00000
242 -4.3925 2.00000
243 -4.3514 2.00000
244 -4.2978 2.00000
245 -4.1851 2.00000
246 -4.1723 2.00000
247 -4.1134 2.00000
248 -4.0704 2.00000
249 -3.9970 2.00000
250 -3.9563 2.00000
251 -3.9196 2.00000
252 -3.8683 2.00000
253 -3.7877 2.00000
254 -3.7414 2.00000
255 -3.6413 2.00000
256 -3.5946 2.00000
257 -3.5530 2.00000
258 -3.5127 2.00000
259 -3.4547 2.00000
260 -3.4133 2.00000
261 -3.3751 2.00000
262 -3.3495 2.00000
263 -3.2675 2.00000
264 -3.2105 2.00000
265 -3.1128 2.00000
266 -3.0835 2.00000
267 -3.0254 2.00000
268 -2.9823 2.00000
269 -2.8850 2.00000
270 -2.8101 2.00000
271 -2.7774 2.00000
272 -2.7432 2.00001
273 -2.7189 2.00001
274 -2.6416 2.00014
275 -2.5972 2.00046
276 -2.5706 2.00090
277 -2.5590 2.00119
278 -2.5283 2.00242
279 -2.5046 2.00403
280 -2.4342 2.01500
281 -2.3965 2.02653
282 -2.3362 2.05266
283 -2.3073 2.06463
284 -2.2697 2.07067
285 -2.2555 2.06750
286 -2.2051 2.01324
287 -2.1911 1.98205
288 -2.1535 1.85392
289 -2.0862 1.45333
290 -1.9163 0.18781
291 -1.9045 0.13467
292 -1.8643 0.00537
293 -1.7916 -0.07060
294 -1.7217 -0.05141
295 -1.6954 -0.03933
296 -1.6219 -0.01393
297 -1.5214 -0.00189
298 -1.4188 -0.00013
299 -1.3717 -0.00003
300 -1.3480 -0.00002
301 -1.2652 -0.00000
302 -1.2031 -0.00000
303 -1.1663 -0.00000
304 -1.0608 -0.00000
305 -1.0087 -0.00000
306 -0.9666 -0.00000
307 -0.9223 -0.00000
308 -0.8305 -0.00000
309 -0.8113 -0.00000
310 -0.7421 -0.00000
311 -0.6886 -0.00000
312 -0.6586 -0.00000
313 -0.5582 -0.00000
314 -0.5144 -0.00000
315 -0.4553 -0.00000
316 -0.4457 -0.00000
317 -0.3766 -0.00000
318 -0.3512 -0.00000
319 -0.2985 -0.00000
320 -0.2485 -0.00000
321 -0.1650 -0.00000
322 -0.1302 -0.00000
323 -0.0929 -0.00000
324 -0.0335 -0.00000
325 0.0166 -0.00000
326 0.0506 -0.00000
327 0.1178 -0.00000
328 0.1466 -0.00000
329 0.1753 -0.00000
330 0.2014 -0.00000
331 0.2327 -0.00000
332 0.2750 -0.00000
333 0.3264 -0.00000
334 0.3774 -0.00000
335 0.4161 -0.00000
336 0.4580 -0.00000
337 0.4883 -0.00000
338 0.5304 -0.00000
339 0.5457 -0.00000
340 0.5945 -0.00000
341 0.6270 -0.00000
342 0.6636 -0.00000
343 0.6972 -0.00000
344 0.7293 -0.00000
345 0.7533 -0.00000
346 0.7899 -0.00000
347 0.8077 -0.00000
348 0.8570 -0.00000
349 0.8765 -0.00000
350 0.9090 -0.00000
351 0.9305 -0.00000
352 0.9847 -0.00000
353 0.9991 -0.00000
354 1.0722 -0.00000
355 1.1022 -0.00000
356 1.1213 -0.00000
357 1.1568 -0.00000
358 1.1946 -0.00000
359 1.2471 -0.00000
360 1.2799 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.481 27.186 0.005 0.017 -0.001 0.009 0.033 -0.002
27.186 37.944 0.007 0.024 -0.002 0.013 0.046 -0.003
0.005 0.007 4.329 0.001 -0.002 8.075 0.002 -0.003
0.017 0.024 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.001 -0.002 -0.002 -0.000 4.324 -0.003 -0.000 8.067
0.009 0.013 8.075 0.002 -0.003 15.073 0.003 -0.006
0.033 0.046 0.002 8.072 -0.000 0.003 15.067 -0.000
-0.002 -0.003 -0.003 -0.000 8.067 -0.006 -0.000 15.058
total augmentation occupancy for first ion, spin component: 1
7.119 -3.313 -1.056 1.966 0.181 0.407 -0.766 -0.074
-3.313 1.853 0.704 -1.513 -0.095 -0.241 0.524 0.040
-1.056 0.704 2.830 -0.576 -0.508 -0.782 0.183 0.266
1.966 -1.513 -0.576 4.064 -0.094 0.175 -1.198 0.057
0.181 -0.095 -0.508 -0.094 3.430 0.269 0.058 -0.882
0.407 -0.241 -0.782 0.175 0.269 0.240 -0.061 -0.107
-0.766 0.524 0.183 -1.198 0.058 -0.061 0.376 -0.022
-0.074 0.040 0.266 0.057 -0.882 -0.107 -0.022 0.254
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175375.87290174145.77697************ -233.41079 -73.24204 104.27675
Hartree180010.85205179002.55344************ -233.66079 -90.33970 76.47356
E(xc) -2229.05609 -2225.54643 -2223.48712 -1.83475 0.26882 0.04014
Local ************************351510.94633 414.78751 174.88981 -178.64370
n-local 2007.69222 1892.23661 1920.30702 41.61855 -2.93915 -0.09627
augment -165.76845 -152.00414 -169.17135 -5.11520 0.41920 -0.09274
Kinetic 7469.52470 7405.76290 7389.23993 27.66083 -6.67574 -1.67144
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.2266671 -27.4559587 -30.3124483 10.0453577 2.3811918 0.2862987
in kB -5.1496351 -5.6047106 -6.1878189 2.0506049 0.4860836 0.0584435
external PRESSURE = -5.6473882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.172E+01 -.464E+02 0.190E+03 0.258E+01 0.445E+02 -.195E+03 -.114E+01 0.112E+01 0.522E+01 -.546E-04 0.401E-04 -.170E-03
-.247E+02 0.282E+02 0.179E+03 0.240E+02 -.286E+02 -.185E+03 -.499E+00 0.207E+00 0.574E+01 -.836E-04 0.160E-03 -.612E-04
0.251E+01 -.493E+01 0.401E+03 -.253E+01 0.505E+01 -.403E+03 0.400E-01 -.184E+00 0.167E+01 -.269E-05 0.275E-03 -.100E-05
0.220E+01 -.298E+01 0.402E+03 -.214E+01 0.318E+01 -.404E+03 0.101E+00 -.278E-01 0.158E+01 -.369E-04 0.214E-03 -.371E-04
-.152E+01 0.112E+02 0.286E+03 0.229E+01 -.107E+02 -.286E+03 -.316E+00 -.924E+00 0.130E+00 -.492E-04 0.893E-04 -.141E-03
0.152E+02 -.278E+02 0.170E+03 -.161E+02 0.304E+02 -.178E+03 0.152E+01 -.453E+01 0.722E+01 -.109E-03 0.340E-03 -.113E-03
0.151E+01 -.240E+01 0.511E+03 -.162E+01 0.297E+01 -.514E+03 0.167E+00 -.606E+00 0.263E+01 -.155E-04 0.235E-03 0.473E-04
0.143E+02 -.735E+02 0.178E+03 -.156E+02 0.737E+02 -.185E+03 0.196E+01 -.154E+00 0.796E+01 -.175E-04 0.217E-03 0.181E-04
-.775E+01 -.298E+01 0.419E+03 0.796E+01 0.292E+01 -.420E+03 0.462E-01 0.527E-01 0.159E+01 0.131E-04 0.113E-03 0.873E-04
0.483E+01 -.235E+01 0.410E+03 -.505E+01 0.214E+01 -.411E+03 0.215E+00 0.193E+00 0.143E+01 -.131E-04 0.184E-03 0.459E-04
0.309E+01 -.114E+02 0.285E+03 -.413E+01 0.109E+02 -.286E+03 0.879E+00 0.336E+00 0.987E+00 -.425E-04 0.239E-03 -.207E-04
-.850E+01 0.342E+01 0.191E+03 0.914E+01 -.370E+01 -.196E+03 -.756E+00 0.272E+00 0.353E+01 -.497E-04 0.387E-04 -.158E-03
-.181E+01 -.234E+01 0.516E+03 0.192E+01 0.223E+01 -.519E+03 -.761E-01 0.807E-01 0.271E+01 0.157E-04 0.141E-03 -.182E-04
-.261E+02 0.263E+02 0.220E+03 0.258E+02 -.262E+02 -.230E+03 0.459E-01 -.678E+00 0.110E+02 0.765E-04 -.129E-03 -.169E-04
-.380E+01 0.596E+01 0.419E+03 0.364E+01 -.603E+01 -.420E+03 -.518E-01 -.111E+00 0.119E+01 -.780E-05 -.265E-03 0.464E-04
-.789E+01 0.364E+01 0.408E+03 0.806E+01 -.349E+01 -.409E+03 -.208E+00 -.199E+00 0.151E+01 -.595E-05 -.202E-03 0.469E-04
-.212E+02 0.495E+01 0.299E+03 0.206E+02 -.514E+01 -.299E+03 0.582E+00 0.363E+00 0.518E+00 -.111E-04 -.508E-04 0.777E-04
-.546E+02 0.314E+02 0.204E+03 0.530E+02 -.303E+02 -.207E+03 0.137E+01 -.122E+01 0.260E+01 -.104E-03 0.194E-04 -.678E-04
-.375E+01 0.376E+01 0.519E+03 0.364E+01 -.380E+01 -.521E+03 0.645E-01 0.464E-01 0.257E+01 0.124E-04 -.246E-03 -.102E-04
-.338E+02 0.221E+02 0.186E+03 0.338E+02 -.240E+02 -.195E+03 -.695E+00 0.403E+01 0.101E+02 -.707E-04 -.232E-03 0.347E-05
-.240E+00 0.556E+01 0.410E+03 0.292E+00 -.532E+01 -.411E+03 -.298E+00 -.423E+00 0.169E+01 -.624E-04 -.980E-04 -.456E-04
-.444E+01 0.745E+01 0.402E+03 0.454E+01 -.721E+01 -.404E+03 0.544E-01 -.819E-01 0.122E+01 0.393E-04 -.186E-03 -.865E-04
-.745E+01 0.193E+02 0.298E+03 0.813E+01 -.188E+02 -.297E+03 -.362E+00 -.705E+00 -.110E+01 -.297E-04 -.233E-03 -.767E-04
-.179E+01 0.430E+01 0.513E+03 0.187E+01 -.378E+01 -.516E+03 -.223E-01 -.595E+00 0.292E+01 0.178E-05 -.147E-03 0.803E-04
-.423E+01 -.450E+01 0.403E+03 0.434E+01 0.403E+01 -.405E+03 0.707E-01 0.485E+00 0.156E+01 0.598E-04 0.147E-03 -.832E-04
-.831E+01 -.855E+01 0.275E+03 0.752E+01 0.837E+01 -.276E+03 0.384E+00 0.905E+00 0.166E+01 0.669E-05 -.206E-04 -.200E-03
0.444E+01 0.231E+01 0.398E+03 -.447E+01 -.246E+01 -.399E+03 -.587E-01 0.135E+00 0.110E+01 0.165E-04 0.241E-04 -.893E-04
-.507E+01 -.115E+02 0.171E+03 0.632E+01 0.102E+02 -.178E+03 -.103E+01 0.201E+01 0.626E+01 0.854E-04 0.101E-03 -.673E-04
-.790E+00 -.114E+01 0.508E+03 0.848E+00 0.678E+00 -.511E+03 -.390E-01 0.454E+00 0.249E+01 0.177E-04 0.113E-03 0.752E-04
0.477E+02 -.212E+02 0.156E+03 -.469E+02 0.207E+02 -.163E+03 0.606E+00 0.162E+01 0.675E+01 -.508E-06 0.154E-03 -.163E-03
-.351E+00 -.249E+01 0.512E+03 0.596E+00 0.256E+01 -.515E+03 -.270E+00 -.344E-01 0.303E+01 0.166E-04 0.171E-03 0.392E-04
0.115E+01 -.116E+02 0.422E+03 -.880E+00 0.114E+02 -.424E+03 -.682E-01 -.173E-01 0.146E+01 0.690E-06 0.229E-03 0.204E-04
0.363E+01 -.264E+02 0.284E+03 -.407E+01 0.264E+02 -.285E+03 0.425E-01 0.409E+00 0.227E+01 -.612E-05 0.250E-03 -.751E-04
-.619E+01 -.113E+02 0.407E+03 0.620E+01 0.112E+02 -.408E+03 0.826E-01 0.130E+00 0.104E+01 0.346E-04 0.280E-03 0.325E-04
-.131E+02 -.869E+01 0.289E+03 0.118E+02 0.825E+01 -.289E+03 0.972E+00 0.288E+00 0.844E-01 0.298E-04 0.200E-03 -.118E-03
-.559E+01 -.306E+02 0.223E+03 0.691E+01 0.296E+02 -.228E+03 -.123E+01 0.402E+00 0.608E+01 0.206E-04 0.128E-03 0.572E-04
-.168E+01 -.745E+01 0.518E+03 0.166E+01 0.697E+01 -.521E+03 0.333E-02 0.516E+00 0.299E+01 -.514E-05 0.247E-03 -.217E-04
0.257E+02 0.502E+02 0.190E+03 -.270E+02 -.502E+02 -.200E+03 0.392E+00 0.143E+01 0.108E+02 0.122E-03 -.850E-04 -.133E-03
0.386E+01 -.371E+01 0.520E+03 -.370E+01 0.356E+01 -.522E+03 -.185E+00 0.327E+00 0.255E+01 -.594E-05 0.208E-03 -.519E-04
0.597E+01 0.336E+01 0.404E+03 -.616E+01 -.338E+01 -.405E+03 -.171E-02 -.823E-01 0.122E+01 -.434E-05 -.102E-03 0.690E-04
0.123E+02 0.118E+02 0.286E+03 -.114E+02 -.113E+02 -.286E+03 -.875E+00 -.488E+00 0.214E+00 -.110E-04 0.269E-04 0.162E-04
0.373E+01 0.328E+01 0.424E+03 -.384E+01 -.300E+01 -.425E+03 0.193E+00 -.105E+00 0.124E+01 -.656E-05 0.154E-05 0.857E-04
0.985E+00 0.136E+00 0.326E+03 -.155E+01 -.318E+00 -.326E+03 0.919E+00 -.395E+00 -.704E+00 0.255E-04 0.982E-04 0.622E-04
0.410E+02 -.308E+02 0.189E+03 -.413E+02 0.319E+02 -.195E+03 0.697E+00 -.400E+01 0.534E+01 0.305E-04 -.228E-03 -.135E-03
0.434E+01 0.178E+01 0.519E+03 -.425E+01 -.198E+01 -.522E+03 -.644E-01 0.143E+00 0.256E+01 -.936E-05 -.494E-04 -.457E-04
0.172E+02 -.443E+02 0.176E+03 -.176E+02 0.441E+02 -.182E+03 0.458E+00 -.866E+00 0.724E+01 0.102E-03 -.437E-03 -.205E-03
-.394E+00 0.148E+01 0.513E+03 0.331E+00 -.177E+01 -.516E+03 0.435E-01 0.341E+00 0.270E+01 0.486E-05 -.150E-03 -.239E-04
0.278E+01 0.593E+01 0.405E+03 -.289E+01 -.604E+01 -.407E+03 0.111E+00 0.254E+00 0.165E+01 -.200E-04 -.298E-03 -.768E-04
-.349E+01 0.216E+01 0.279E+03 0.372E+01 -.233E+01 -.279E+03 -.304E+00 0.297E+00 0.464E+00 0.110E-04 -.249E-03 -.807E-04
0.724E+01 0.370E+01 0.415E+03 -.709E+01 -.393E+01 -.417E+03 -.242E+00 0.132E+00 0.156E+01 -.127E-04 -.306E-03 0.286E-04
0.165E+02 -.974E+01 0.282E+03 -.163E+02 0.942E+01 -.282E+03 -.450E+00 0.888E+00 0.696E+00 0.251E-04 -.234E-03 0.829E-05
-.839E+01 0.776E+01 0.159E+03 0.855E+01 -.873E+01 -.168E+03 -.922E+00 0.137E+01 0.816E+01 0.491E-04 -.884E-04 -.226E-03
0.268E+01 0.279E+01 0.515E+03 -.262E+01 -.321E+01 -.517E+03 -.295E-01 0.336E+00 0.257E+01 -.213E-04 -.292E-03 0.484E-04
0.122E+02 0.352E+02 0.149E+03 -.117E+02 -.351E+02 -.156E+03 0.753E+00 -.100E+00 0.671E+01 0.640E-04 -.347E-04 -.173E-03
-.135E+01 0.437E+01 0.511E+03 0.146E+01 -.442E+01 -.514E+03 -.166E+00 0.137E+00 0.274E+01 0.287E-04 -.244E-03 0.329E-04
0.587E+01 0.158E+02 0.279E+03 -.628E+01 -.158E+02 -.279E+03 0.334E+00 -.431E+00 -.241E-01 0.376E-04 -.141E-03 -.187E-03
0.232E+01 0.288E+01 0.512E+03 -.238E+01 -.266E+01 -.515E+03 0.442E-01 -.183E+00 0.231E+01 -.280E-04 -.507E-04 0.952E-04
0.125E+02 -.202E+01 0.279E+03 -.114E+02 0.258E+01 -.279E+03 -.114E+01 -.129E+00 -.346E+00 0.946E-05 0.173E-03 -.126E-03
-.120E+01 -.536E+01 0.511E+03 0.110E+01 0.530E+01 -.514E+03 0.697E-01 0.554E-01 0.249E+01 0.113E-04 0.275E-03 0.497E-04
-.113E+02 -.273E+02 0.301E+03 0.109E+02 0.270E+02 -.301E+03 -.349E+00 0.114E+01 0.715E-01 0.199E-04 0.194E-03 0.617E-04
-.197E+01 -.744E+00 0.523E+03 0.233E+01 0.977E+00 -.526E+03 -.335E+00 -.184E+00 0.271E+01 -.716E-05 0.460E-04 -.363E-04
0.447E+01 0.104E+02 0.312E+03 -.351E+01 -.104E+02 -.311E+03 -.802E+00 -.116E+00 -.307E+00 -.387E-05 -.156E-03 0.534E-04
0.113E+01 0.408E+01 0.520E+03 -.111E+01 -.371E+01 -.523E+03 -.313E-01 -.325E+00 0.274E+01 -.138E-04 -.267E-03 0.294E-04
0.139E+02 0.122E+02 0.299E+03 -.112E+02 -.109E+02 -.299E+03 -.249E+01 -.115E+01 -.478E+00 -.992E-05 -.221E-03 -.726E-04
-.223E+02 0.278E+02 -.330E+03 0.302E+02 -.389E+02 0.339E+03 -.807E+01 0.112E+02 -.911E+01 0.770E-04 0.930E-04 -.188E-03
0.513E+02 -.225E+02 -.768E+03 -.650E+02 0.274E+02 0.787E+03 0.135E+02 -.508E+01 -.197E+02 -.614E-04 0.639E-04 -.941E-05
-.387E+02 0.305E+02 -.282E+03 0.419E+02 -.350E+02 0.289E+03 -.344E+01 0.442E+01 -.687E+01 0.122E-03 -.795E-04 -.522E-03
-.515E-01 0.336E+02 -.209E+02 0.756E+01 -.424E+02 0.185E+02 -.755E+01 0.838E+01 0.247E+01 0.298E-03 -.380E-03 -.493E-03
0.174E+02 0.158E+02 -.393E+03 -.167E+02 -.164E+02 0.402E+03 -.478E+00 0.613E+00 -.928E+01 0.188E-03 -.389E-03 -.446E-03
-.493E+02 0.942E+02 -.742E+03 0.495E+02 -.103E+03 0.763E+03 -.248E+00 0.901E+01 -.219E+02 -.347E-03 0.345E-03 -.957E-04
-.124E+02 0.154E+02 -.261E+03 0.606E+01 -.138E+02 0.274E+03 0.647E+01 -.175E+01 -.134E+02 -.126E-04 0.112E-03 -.197E-03
-.371E+01 -.253E+02 -.288E+03 0.273E+01 0.331E+02 0.290E+03 0.104E+01 -.764E+01 -.267E+01 -.127E-03 -.441E-03 -.245E-03
-.233E+02 0.428E+02 -.745E+02 0.190E+02 -.653E+02 0.679E+02 0.420E+01 0.224E+02 0.654E+01 -.475E-04 0.316E-03 0.905E-04
0.961E+01 -.828E+02 -.324E+03 -.172E+02 0.885E+02 0.322E+03 0.759E+01 -.551E+01 0.271E+01 -.168E-03 0.202E-03 -.572E-04
-.328E+02 -.694E+02 -.732E+03 0.443E+02 0.770E+02 0.753E+03 -.113E+02 -.752E+01 -.206E+02 -.595E-03 0.345E-04 0.405E-04
0.119E+01 0.999E+01 -.212E+03 -.567E+00 -.113E+02 0.218E+03 -.601E+00 0.125E+01 -.623E+01 0.209E-04 0.194E-03 -.398E-03
0.109E+02 -.662E+02 -.168E+03 -.143E+02 0.677E+02 0.169E+03 0.306E+01 -.135E+01 -.924E+00 0.858E-04 0.165E-03 -.123E-03
-.273E+02 -.606E+02 -.244E+03 0.319E+02 0.702E+02 0.247E+03 -.478E+01 -.965E+01 -.287E+01 0.440E-04 0.117E-03 -.182E-03
-.516E+02 -.106E+03 -.650E+03 0.649E+02 0.115E+03 0.664E+03 -.135E+02 -.893E+01 -.146E+02 0.133E-03 0.536E-04 0.612E-03
-.285E+02 0.651E+02 -.793E+02 0.349E+02 -.845E+02 0.797E+02 -.608E+01 0.190E+02 -.316E+00 -.114E-03 0.123E-03 -.342E-03
0.262E+02 -.358E+01 -.650E+03 -.399E+02 0.335E+01 0.660E+03 0.138E+02 0.237E+00 -.110E+02 -.168E-03 -.591E-04 -.207E-03
-.390E+02 -.600E+02 -.212E+03 0.518E+02 0.663E+02 0.202E+03 -.130E+02 -.626E+01 0.106E+02 0.125E-03 0.512E-04 -.264E-03
-.480E+02 0.267E+02 -.330E+03 0.522E+02 -.277E+02 0.322E+03 -.416E+01 0.103E+01 0.761E+01 -.122E-03 -.259E-03 -.268E-03
-.428E+01 0.110E+01 -.632E+02 -.482E+01 0.171E+02 0.626E+02 0.915E+01 -.181E+02 0.653E+00 0.617E-04 0.155E-03 -.194E-03
-.418E+02 0.710E+02 -.231E+03 0.458E+02 -.830E+02 0.233E+03 -.392E+01 0.120E+02 -.195E+01 -.189E-03 -.327E-03 -.479E-03
0.602E+02 0.720E+02 -.121E+03 -.623E+02 -.780E+02 0.117E+03 0.201E+01 0.589E+01 0.445E+01 0.117E-03 -.690E-04 0.258E-03
-.457E+02 -.198E+02 -.105E+03 0.480E+02 0.744E+01 0.107E+03 -.214E+01 0.124E+02 -.187E+01 0.264E-04 0.137E-03 0.838E-04
-.127E+03 0.156E+01 -.229E+03 0.144E+03 0.225E+01 0.222E+03 -.169E+02 -.361E+01 0.627E+01 0.380E-05 0.160E-03 -.240E-04
0.859E+01 0.503E+02 -.722E+03 -.500E+01 -.517E+02 0.742E+03 -.379E+01 0.156E+01 -.197E+02 0.262E-03 -.828E-04 -.102E-03
0.804E+02 0.146E+02 -.353E+03 -.910E+02 -.141E+02 0.367E+03 0.105E+02 -.378E+00 -.146E+02 0.184E-03 -.173E-03 -.956E-04
0.764E+02 0.685E+02 -.282E+03 -.790E+02 -.766E+02 0.279E+03 0.207E+01 0.789E+01 0.313E+01 0.172E-03 0.102E-03 -.350E-04
0.711E+02 -.485E+02 0.459E+02 -.812E+02 0.535E+02 -.496E+02 0.104E+02 -.500E+01 0.378E+01 0.272E-03 0.109E-03 0.348E-04
0.560E+01 -.105E+02 -.189E+03 0.249E+01 0.224E+02 0.175E+03 -.835E+01 -.120E+02 0.137E+02 0.630E-04 0.490E-04 -.134E-03
0.139E+02 -.280E+01 -.356E+03 -.176E+02 -.711E+01 0.366E+03 0.416E+01 0.100E+02 -.105E+02 -.135E-03 0.345E-03 -.415E-03
0.396E+02 -.277E+02 -.657E+03 -.596E+02 0.379E+02 0.665E+03 0.200E+02 -.104E+02 -.819E+01 0.325E-04 0.218E-03 -.581E-03
-.517E+01 -.572E+02 -.585E+03 0.206E+02 0.595E+02 0.595E+03 -.152E+02 -.225E+01 -.938E+01 0.180E-03 0.278E-04 -.311E-03
0.194E+02 -.870E+01 -.807E+02 -.269E+02 0.181E+02 0.777E+02 0.766E+01 -.945E+01 0.296E+01 0.952E-04 0.944E-05 -.378E-03
0.612E+02 0.410E+02 -.229E+03 -.744E+02 -.401E+02 0.228E+03 0.132E+02 -.959E+00 0.160E+01 -.106E-04 -.221E-03 -.208E-03
0.331E+01 -.490E+02 -.319E+03 0.172E+01 0.563E+02 0.325E+03 -.491E+01 -.734E+01 -.609E+01 -.221E-04 -.524E-04 -.428E-03
0.178E+02 0.321E+02 0.503E+02 -.160E+02 -.387E+02 -.579E+02 -.185E+01 0.690E+01 0.775E+01 -.262E-04 -.817E-04 -.215E-03
-.529E+01 0.104E+03 -.602E+03 -.468E+00 -.126E+03 0.591E+03 0.577E+01 0.227E+02 0.116E+02 -.113E-03 0.313E-03 0.773E-03
0.325E+02 -.226E+02 -.259E+03 -.309E+02 0.238E+02 0.261E+03 -.154E+01 -.114E+01 -.245E+01 0.362E-04 -.103E-03 -.249E-03
-.584E+02 -.810E+01 -.313E+03 0.559E+02 0.736E+01 0.315E+03 0.271E+01 0.745E+00 -.234E+01 -.128E-03 0.393E-04 0.294E-04
0.113E+00 -.149E+02 -.279E+03 0.348E+01 0.140E+02 0.278E+03 -.382E+01 0.959E+00 0.125E+01 -.200E-03 0.153E-03 0.786E-04
0.738E+01 0.320E+02 -.339E+03 -.420E+01 -.313E+02 0.341E+03 -.322E+01 -.573E+00 -.202E+01 -.728E-04 0.193E-04 -.727E-04
0.941E+01 -.476E+02 -.306E+03 -.280E+01 0.463E+02 0.301E+03 -.663E+01 0.139E+01 0.454E+01 0.121E-03 -.203E-04 0.799E-04
0.932E+01 0.151E+01 -.350E+03 -.103E+02 -.479E+00 0.352E+03 0.100E+01 -.952E+00 -.220E+01 0.153E-03 -.138E-04 -.259E-04
-.227E+01 0.243E+02 -.263E+03 0.264E+01 -.213E+02 0.264E+03 -.383E+00 -.278E+01 -.157E+01 0.235E-04 0.100E-03 -.122E-03
-.203E+02 -.282E+02 -.362E+03 0.177E+02 0.241E+02 0.360E+03 0.266E+01 0.414E+01 0.148E+01 -.339E-04 -.216E-03 -.120E-03
0.295E+01 0.542E+01 -.337E+03 -.256E+01 -.420E+01 0.338E+03 -.461E+00 -.114E+01 -.519E+00 -.143E-03 -.311E-05 -.987E-04
0.133E+02 0.728E+02 -.288E+03 -.957E+01 -.726E+02 0.288E+03 -.376E+01 -.235E+00 -.567E+00 -.144E-03 0.922E-05 -.293E-04
-.455E+02 -.647E+02 -.258E+03 0.461E+02 0.611E+02 0.260E+03 -.689E+00 0.354E+01 -.142E+01 -.377E-04 0.493E-04 0.376E-03
-.460E+02 -.273E+01 -.271E+03 0.428E+02 0.223E+01 0.274E+03 0.292E+01 0.539E+00 -.307E+01 -.307E-04 0.825E-04 0.242E-03
-.316E+02 0.366E+02 -.279E+03 0.272E+02 -.398E+02 0.279E+03 0.434E+01 0.335E+01 -.374E+00 0.504E-04 -.168E-03 -.234E-05
0.345E+02 0.209E+02 -.222E+03 -.359E+02 -.188E+02 0.217E+03 0.168E+01 -.194E+01 0.449E+01 0.878E-04 0.641E-04 0.160E-03
0.264E+02 -.364E+02 -.388E+03 -.252E+02 0.399E+02 0.385E+03 -.116E+01 -.320E+01 0.310E+01 0.203E-03 -.260E-05 0.499E-04
0.195E+02 0.541E+01 -.193E+03 -.218E+02 -.223E+01 0.196E+03 0.213E+01 -.326E+01 -.214E+01 0.185E-03 0.708E-04 -.434E-05
-.442E+01 -.198E+02 -.247E+03 0.619E+01 0.210E+02 0.248E+03 -.156E+01 -.147E+01 -.150E+01 -.259E-04 0.756E-04 -.259E-03
-.353E+02 -.155E+02 -.370E+03 0.367E+02 0.118E+02 0.370E+03 -.132E+01 0.351E+01 -.122E+00 -.165E-04 0.147E-03 -.200E-03
0.141E+02 0.151E+02 -.251E+03 -.145E+02 -.130E+02 0.252E+03 0.509E+00 -.180E+01 -.937E+00 -.518E-04 0.427E-04 -.205E-03
0.132E+02 0.264E+02 -.410E+03 -.140E+02 -.216E+02 0.408E+03 0.771E+00 -.450E+01 0.265E+01 -.165E-04 -.856E-04 -.357E-04
-.312E+02 -.263E+02 -.337E+03 0.312E+02 0.229E+02 0.337E+03 -.196E+00 0.344E+01 -.666E+00 0.471E-04 -.749E-04 -.938E-04
0.453E+02 0.457E+02 -.330E+03 -.414E+02 -.472E+02 0.330E+03 -.385E+01 0.149E+01 -.131E+00 0.145E-03 -.227E-03 -.154E-03
-.235E+02 0.422E+02 -.324E+03 0.216E+02 -.417E+02 0.325E+03 0.188E+01 -.821E+00 -.110E+01 -.479E-04 0.418E-04 0.204E-04
0.166E+02 -.165E+02 -.285E+03 -.196E+02 0.182E+02 0.286E+03 0.314E+01 -.169E+01 -.129E+01 -.119E-03 0.913E-04 -.139E-03
-.539E+01 0.775E+00 -.273E+03 0.541E+01 -.798E+00 0.273E+03 -.221E-01 0.234E-01 -.143E+00 -.504E-03 0.446E-03 -.204E-03
0.138E+03 -.961E+01 -.561E+03 -.137E+03 0.957E+01 0.560E+03 -.296E+00 0.158E+00 -.506E+00 0.554E-03 0.136E-03 0.748E-03
-.161E+02 -.720E+02 -.552E+03 0.154E+02 0.743E+02 0.558E+03 -.181E+00 -.287E+01 -.549E+01 0.141E-03 0.791E-04 0.683E-03
-.871E+02 0.412E+02 -.583E+03 0.875E+02 -.420E+02 0.582E+03 0.229E+00 0.137E+00 -.982E-01 -.160E-03 0.441E-03 0.814E-03
0.436E+02 -.298E+02 -.697E+02 -.482E+02 0.328E+02 0.698E+02 0.460E+01 -.301E+01 -.134E+00 -.551E-04 0.858E-04 -.947E-04
0.978E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.513E+01 -.169E+01 -.111E-03 0.123E-03 -.551E-04
-.218E+02 0.166E+01 -.335E+02 0.238E+02 -.180E+01 0.283E+02 -.197E+01 0.142E+00 0.511E+01 -.184E-03 0.150E-03 0.574E-04
0.405E+02 0.617E+02 -.130E+03 -.421E+02 -.670E+02 0.129E+03 0.165E+01 0.520E+01 0.697E+00 0.131E-03 0.139E-04 0.165E-03
0.512E+02 -.374E+02 -.109E+03 -.541E+02 0.402E+02 0.106E+03 0.306E+01 -.292E+01 0.311E+01 0.158E-03 -.661E-05 0.159E-03
0.299E+02 -.188E+02 -.182E+03 -.309E+02 0.206E+02 0.189E+03 0.925E+00 -.148E+01 -.561E+01 0.176E-03 0.487E-04 0.232E-03
-.173E+02 -.800E+02 -.129E+03 0.189E+02 0.866E+02 0.128E+03 -.138E+01 -.582E+01 0.402E+00 0.471E-04 0.416E-04 0.241E-03
0.208E+02 0.884E+01 -.126E+03 -.208E+02 -.102E+02 0.128E+03 0.295E+00 0.110E+01 -.161E+01 0.986E-04 -.128E-04 0.556E-04
-.371E+02 -.221E+02 -.907E+02 0.409E+02 0.243E+02 0.941E+02 -.375E+01 -.225E+01 -.336E+01 -.136E-03 0.830E-04 -.855E-04
-.222E+02 -.382E+02 -.170E+03 0.232E+02 0.424E+02 0.174E+03 -.103E+01 -.378E+01 -.417E+01 -.558E-04 0.158E-03 0.248E-03
0.114E+02 0.595E+02 -.158E+03 -.136E+02 -.641E+02 0.160E+03 0.220E+01 0.446E+01 -.247E+01 -.541E-04 0.638E-04 0.222E-03
-.631E+02 0.203E+02 -.121E+03 0.673E+02 -.216E+02 0.119E+03 -.471E+01 0.141E+01 0.185E+01 -.137E-03 0.118E-03 0.186E-03
-----------------------------------------------------------------------------------------------
0.192E+01 -.287E+02 -.334E+02 -.426E-13 -.245E-12 -.104E-10 -.202E+01 0.287E+02 0.334E+02 0.257E-03 0.285E-02 -.525E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.281213 -0.807843 -0.073149
-2.39143 18.28492 10.79530 -1.199844 -0.140935 0.334794
8.90215 15.88120 8.06106 0.017761 -0.071906 0.031025
0.13751 17.08306 8.06106 0.160260 0.170959 0.042629
-0.53805 18.88584 9.42818 0.449367 -0.483192 0.212010
-1.04031 14.67935 10.79530 0.647545 -1.956298 -0.598880
-1.71587 16.48213 6.69394 0.052196 -0.036653 -0.070264
7.72433 13.47749 10.79530 0.691447 0.061104 0.078471
6.54652 11.07378 8.06106 0.255624 -0.012467 -0.030154
10.25328 12.27563 8.06106 -0.010230 -0.017187 -0.051885
9.57771 14.07842 9.42818 -0.152026 -0.189499 0.422282
9.07546 9.87192 10.79530 -0.121352 -0.012413 -1.133707
8.39990 11.67470 6.69394 0.031030 -0.025751 -0.158451
5.36870 8.67006 10.79530 -0.286474 -0.538047 1.590344
4.19088 6.26635 8.06106 -0.206204 -0.186575 -0.003477
7.89764 7.46821 8.06106 -0.034435 -0.053433 0.036384
7.22208 9.27099 9.42818 0.015738 0.170879 0.496469
6.71982 5.06449 10.79530 -0.238156 -0.070622 -0.854782
6.04426 6.86728 6.69394 -0.044373 0.012440 -0.042522
3.01306 3.86264 10.79530 -0.689709 2.062870 0.877602
1.83524 1.45892 8.06106 -0.244267 -0.176201 0.118632
5.54200 2.66078 8.06106 0.156182 0.155789 0.021750
4.86644 4.46357 9.42818 0.318934 -0.249949 -0.136584
3.68862 2.05985 6.69394 0.055924 -0.084677 -0.103781
3.84427 18.28492 8.06106 0.181478 0.007925 0.017058
6.21756 0.85800 9.42818 -0.406962 0.730112 0.460242
10.59988 0.25707 8.06106 -0.083933 -0.014873 -0.095728
6.37321 17.08306 10.79530 0.224074 0.651942 -0.264228
5.69765 18.88584 6.69394 0.019677 -0.008269 -0.113993
2.66645 15.88120 10.79530 1.416509 1.093511 -0.268455
1.99089 17.68399 6.69394 -0.024170 0.030490 -0.199012
1.48863 13.47749 8.06106 0.197737 -0.217195 -0.055023
0.81307 15.28027 9.42818 -0.392715 0.411818 0.575795
5.19539 14.67935 8.06106 0.089629 -0.008953 -0.018322
4.51983 16.48213 9.42818 -0.320027 -0.156113 -0.006789
4.01758 12.27563 10.79530 0.099159 -0.576926 0.644048
3.34201 14.07842 6.69394 -0.015952 0.036442 -0.151006
0.31082 11.07378 10.79530 -0.924524 1.360594 1.282909
-0.36475 12.87656 6.69394 -0.023254 0.178516 -0.035641
-0.86700 8.67006 8.06106 -0.189717 -0.099456 -0.020132
-1.54256 10.47285 9.42818 -0.066951 -0.042829 0.494100
2.83976 9.87192 8.06106 0.078999 0.177151 0.041930
2.16420 11.67470 9.42818 0.349907 -0.577335 -0.235174
1.66194 7.46821 10.79530 0.492222 -2.908657 -0.665600
0.98638 9.27099 6.69394 0.023024 -0.065738 -0.019450
10.42658 6.26635 10.79530 0.065054 -1.062097 0.464528
9.75102 8.06914 6.69394 -0.019367 0.046654 -0.116685
9.24876 3.86264 8.06106 0.001904 0.140668 0.025128
8.57320 5.66542 9.42818 -0.073764 0.124673 0.543392
0.48412 5.06449 8.06106 -0.090880 -0.099276 0.066462
-0.19144 6.86728 9.42818 -0.271367 0.567318 0.503320
11.77770 2.66078 10.79530 -0.758661 0.410940 -0.139659
11.10214 4.46357 6.69394 0.029233 -0.083170 -0.134336
8.07094 1.45892 10.79530 1.314768 -0.028517 -0.271932
7.39538 3.26171 6.69394 -0.049358 0.087997 -0.186044
9.92432 2.05985 9.42818 -0.075939 -0.421857 0.246288
-0.01814 0.85800 6.69394 -0.015694 0.037779 -0.084295
8.22659 17.68399 9.42818 -0.037773 0.428778 0.188529
7.04877 15.28027 6.69394 -0.033256 -0.012300 -0.109769
5.87095 12.87656 9.42818 -0.665797 0.914229 0.073383
4.69314 10.47285 6.69394 0.018446 0.049180 -0.067270
3.51532 8.06914 9.42818 0.154067 -0.084134 -0.007695
2.33750 5.66542 6.69394 -0.019248 0.048057 -0.141164
1.15968 3.26171 9.42818 0.278993 0.157922 -0.234868
6.81027 16.76296 12.43737 -0.189357 0.028716 -0.034162
8.12939 19.09046 14.18646 -0.134022 -0.190811 -0.404011
8.59571 2.27432 12.25557 -0.213538 -0.099099 -0.069974
10.84031 4.67018 11.53762 -0.036443 -0.339204 0.070521
11.36275 2.36714 12.49817 0.270025 -0.005596 -0.298718
8.13217 7.36329 14.27428 -0.039245 0.121932 -0.398260
9.29522 9.63081 12.43192 0.096284 -0.148262 -0.150230
10.27602 6.89053 12.46875 0.062894 0.162704 -0.347312
7.71389 12.04104 11.84274 -0.130828 -0.062422 -0.091162
8.59266 14.16662 12.47375 -0.034058 0.144562 -0.173442
10.04800 11.87936 14.05122 0.125434 0.076176 -0.120908
9.58034 17.25757 12.11888 0.024786 -0.039831 -0.124191
3.21700 13.27399 12.01027 -0.273042 0.203617 -0.123499
3.77831 15.84331 12.15483 -0.096238 -0.046497 0.260766
5.58078 13.66623 13.59076 -0.182754 0.107937 -0.168225
2.09853 18.26344 11.72153 0.307120 -0.403851 0.060706
6.36310 1.31921 13.51695 0.014272 0.007674 -0.307876
5.01203 18.44252 12.14758 -0.159709 -0.002630 0.199608
4.09671 4.24084 12.37354 -0.018270 -0.060016 0.020835
6.17733 6.34562 11.74583 0.048117 0.111148 0.075372
6.73705 3.99984 12.12930 0.075191 0.012740 -0.012209
4.12790 8.99556 12.10849 -0.056403 -0.069454 0.163517
4.94875 11.37959 11.93050 0.152633 -0.019905 0.085713
6.42700 8.71441 12.41640 0.122818 0.197282 -0.247908
0.12989 5.71060 13.97429 -0.197047 0.136693 -0.290950
1.64177 7.73857 12.51822 -0.055808 0.042500 -0.156666
-0.34863 10.50577 12.42673 -0.466150 -0.213934 -0.027691
0.05645 12.88092 11.31659 0.322607 0.023766 0.065778
2.04850 10.82167 12.17994 -0.257598 -0.093910 -0.080436
-1.33551 15.04921 12.48044 0.413630 0.089614 -0.108624
-0.17715 17.48777 13.58292 -0.006130 -0.161621 0.143408
1.37560 14.78832 13.18232 0.216871 0.069529 0.319870
0.51783 0.53414 11.71081 0.091705 -0.041274 -0.048020
2.15229 2.95633 12.03586 0.015779 -0.010762 0.287569
3.55977 0.70055 12.31648 0.132323 -0.038156 0.097562
2.05101 5.65144 11.32224 -0.079055 0.275090 0.126452
4.60311 9.09293 14.76705 0.014148 0.177970 0.044712
9.89481 3.42412 12.76317 0.037474 0.104598 0.009328
9.51060 8.14563 13.61228 0.177160 0.012805 -0.081542
8.80352 12.56253 13.16999 -0.222216 0.089342 0.184916
8.16759 17.47842 13.59013 -0.041739 0.090850 -0.056063
4.11827 14.39888 13.11367 -0.016625 0.162596 -0.065189
5.11184 16.93665 13.28592 -0.028360 0.073832 -0.103374
3.49346 18.93633 12.92177 -0.005861 0.288195 0.120640
7.20079 2.80911 13.43654 0.103782 0.053348 -0.235282
5.49945 5.00371 13.17638 -0.070830 0.085059 -0.023650
6.66539 7.20025 13.37720 0.016008 -0.074784 -0.107989
5.31713 9.79949 13.31287 -0.074511 0.028804 0.008771
6.16635 12.10974 13.08978 -0.275453 0.034486 -0.138681
1.59148 5.92611 13.10016 -0.019822 0.200647 -0.259083
2.53607 9.24598 12.80643 0.237967 0.124338 -0.062519
0.92548 11.04525 13.69912 0.020226 0.340957 -0.268779
1.42884 13.18384 12.49500 -0.186411 -0.080885 0.117436
0.11113 15.91072 13.08442 0.201164 -0.200652 0.055216
1.15249 18.59446 13.50317 0.054020 -0.145677 -0.014588
1.94257 1.29440 12.62944 0.067898 0.267258 -0.085065
2.87592 3.73142 13.60424 0.002639 0.352790 0.182825
12.17144 1.03270 13.44775 -0.121953 0.015779 -0.005220
10.98073 5.50513 13.47482 0.091184 -0.079089 -0.242892
10.69258 10.33842 13.56318 0.047578 -0.327403 -0.185935
9.47372 15.62443 12.97093 0.165171 0.055717 -0.019667
6.60627 9.21565 22.52776 -0.003038 -0.000009 -0.006403
3.04513 9.53992 16.54214 0.271511 0.115373 -1.089583
4.51676 9.67000 16.10636 -0.881371 -0.569454 0.338188
5.43284 9.06818 17.17690 0.665429 -0.690579 -0.914966
5.68838 9.81539 22.55199 -0.007736 0.005412 0.000637
6.38449 8.19520 22.86197 -0.001405 -0.013217 0.003612
7.00012 9.18803 21.50430 0.005516 -0.001106 -0.009094
2.72092 8.49958 16.40333 0.005794 -0.102390 0.079045
2.40559 10.16399 15.88324 0.175081 -0.110647 0.489343
2.88980 9.81741 17.56979 -0.052384 0.280883 0.725839
4.76307 10.71734 16.02116 0.226554 0.812730 -0.111331
1.57681 9.57398 14.21603 0.255254 -0.264117 0.185656
7.35217 9.66386 23.19457 0.012839 0.006679 0.008892
5.61296 9.79787 17.95866 -0.006848 0.419841 0.322429
4.98769 8.18796 17.65513 -0.027889 -0.198500 -0.084936
6.43378 8.77655 16.77226 -0.496034 0.148384 0.111537
-----------------------------------------------------------------------------------
total drift: -0.098862 0.066552 0.008497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.0658979335 eV
energy without entropy= -785.1496680386 energy(sigma->0) = -785.09382130
d Force = 0.2520699E+00[-0.116E-02, 0.505E+00] d Energy = 0.2527813E+00-0.711E-03
d Force = 0.9871146E+02[ 0.100E+03, 0.969E+02] d Ewald = 0.9871494E+02-0.348E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.252781 1 .order -0.252070 -0.505295 0.001155
(g-gl).g = 0.738E+00 g.g = 0.805E+00 gl.gl = 0.912E+00
g(Force) = 0.805E+00 g(Stress)= 0.000E+00 ortho =-0.157E-02
gamma = 0.80968
trial = 0.62866
opt step = 0.62722 (harmonic = 0.62722) maximal distance =0.06430841
next E = -785.065188 (d E = -0.25207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.1353429E-04 (-0.1013993E-03)
number of electron 577.9999659 magnetization
augmentation part 8.5064697 magnetization
free energy = -0.785065906619E+03 energy without entropy= -0.785149688823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 2704
total energy-change (2. order) :-0.4687048E-05 (-0.2605742E-05)
number of electron 577.9999659 magnetization
augmentation part 8.5064697 magnetization
free energy = -0.785065911306E+03 energy without entropy= -0.785149677996E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5860 2 -92.5368 3 -91.0992 4 -91.0285 5 -91.2765
6 -93.1458 7 -91.1724 8 -92.7671 9 -91.1548 10 -91.0743
11 -91.4375 12 -92.6370 13 -91.1314 14 -93.0298 15 -90.9626
16 -91.0663 17 -91.3971 18 -92.2962 19 -91.1813 20 -92.8833
21 -91.0450 22 -90.9033 23 -91.0970 24 -91.1535 25 -91.0958
26 -91.4974 27 -90.9689 28 -92.7999 29 -91.1653 30 -92.8666
31 -91.0812 32 -91.1628 33 -91.7275 34 -90.9253 35 -91.3475
36 -92.5767 37 -91.1579 38 -92.8013 39 -91.2190 40 -90.9961
41 -91.2962 42 -90.9625 43 -91.1995 44 -92.7026 45 -91.2335
46 -92.7086 47 -91.1479 48 -91.0549 49 -91.2699 50 -91.0389
51 -91.3260 52 -93.1595 53 -91.1700 54 -92.7743 55 -91.1029
56 -91.3157 57 -91.2243 58 -91.2575 59 -91.1941 60 -91.3366
61 -91.2113 62 -91.2662 63 -91.1480 64 -91.2755 65 -79.4261
66 -77.9476 67 -79.4639 68 -79.0854 69 -79.7461 70 -77.4540
71 -79.4896 72 -79.3441 73 -79.5066 74 -79.2268 75 -78.0954
76 -78.8315 77 -79.5931 78 -79.2546 79 -77.8631 80 -78.8773
81 -77.4115 82 -78.1987 83 -78.4950 84 -78.7872 85 -78.9594
86 -78.7927 87 -78.6267 88 -78.5429 89 -77.7033 90 -79.7523
91 -78.7591 92 -78.6606 93 -78.2680 94 -80.3014 95 -78.2217
96 -78.4200 97 -79.4382 98 -79.2505 99 -79.3887 100 -78.3514
101 -78.4121 102 -83.4279 103 -82.7394 104 -83.5530 105 -83.0272
106 -83.5613 107 -82.9279 108 -82.4601 109 -82.6489 110 -82.7104
111 -82.6537 112 -82.7522 113 -82.4786 114 -83.0554 115 -83.4433
116 -82.6370 117 -83.1198 118 -83.5030 119 -82.6757 120 -83.0728
121 -82.9965 122 -83.0903 123 -82.9531 124 -82.6928 125 -83.1187
126 -55.5238 127 -56.3185 128 -57.8406 129 -56.2140 130 -39.0627
131 -39.0465 132 -39.0823 133 -39.7089 134 -39.7318 135 -39.9541
136 -40.0157 137 -39.4391 138 -39.0421 139 -39.7966 140 -39.5284
141 -39.3582
E-fermi : -2.0302 XC(G=0): -3.2150 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.7788 2.00000
3 -23.7293 2.00000
4 -23.6654 2.00000
5 -23.6236 2.00000
6 -23.5705 2.00000
7 -23.4533 2.00000
8 -23.3343 2.00000
9 -23.3102 2.00000
10 -23.2265 2.00000
11 -23.1988 2.00000
12 -23.1390 2.00000
13 -23.0644 2.00000
14 -22.9817 2.00000
15 -22.8132 2.00000
16 -22.6828 2.00000
17 -22.5674 2.00000
18 -22.4078 2.00000
19 -22.2344 2.00000
20 -22.2074 2.00000
21 -22.1817 2.00000
22 -22.0752 2.00000
23 -22.0679 2.00000
24 -21.8924 2.00000
25 -21.8611 2.00000
26 -21.7334 2.00000
27 -21.7046 2.00000
28 -21.5798 2.00000
29 -21.5387 2.00000
30 -21.4278 2.00000
31 -21.3744 2.00000
32 -21.3464 2.00000
33 -21.3269 2.00000
34 -21.1974 2.00000
35 -21.0407 2.00000
36 -20.7970 2.00000
37 -20.7318 2.00000
38 -17.0101 2.00000
39 -14.8896 2.00000
40 -14.4488 2.00000
41 -13.2571 2.00000
42 -13.0620 2.00000
43 -13.0160 2.00000
44 -12.6772 2.00000
45 -12.6359 2.00000
46 -12.5543 2.00000
47 -12.5314 2.00000
48 -12.4928 2.00000
49 -12.4784 2.00000
50 -12.3853 2.00000
51 -12.3048 2.00000
52 -12.2939 2.00000
53 -12.2067 2.00000
54 -12.1418 2.00000
55 -11.9676 2.00000
56 -11.8855 2.00000
57 -11.8039 2.00000
58 -11.7237 2.00000
59 -11.6578 2.00000
60 -11.6267 2.00000
61 -11.5238 2.00000
62 -11.4974 2.00000
63 -11.4416 2.00000
64 -11.3548 2.00000
65 -11.3030 2.00000
66 -11.2519 2.00000
67 -11.2074 2.00000
68 -11.1673 2.00000
69 -11.1282 2.00000
70 -11.0445 2.00000
71 -11.0137 2.00000
72 -10.9929 2.00000
73 -10.9648 2.00000
74 -10.8423 2.00000
75 -10.6772 2.00000
76 -10.5924 2.00000
77 -10.5159 2.00000
78 -10.4755 2.00000
79 -10.4576 2.00000
80 -10.3507 2.00000
81 -10.2732 2.00000
82 -10.2538 2.00000
83 -10.2075 2.00000
84 -10.1484 2.00000
85 -10.1374 2.00000
86 -10.0903 2.00000
87 -10.0020 2.00000
88 -9.9532 2.00000
89 -9.9346 2.00000
90 -9.8720 2.00000
91 -9.8252 2.00000
92 -9.7775 2.00000
93 -9.7591 2.00000
94 -9.7307 2.00000
95 -9.6822 2.00000
96 -9.6305 2.00000
97 -9.6079 2.00000
98 -9.5760 2.00000
99 -9.5623 2.00000
100 -9.5143 2.00000
101 -9.4543 2.00000
102 -9.4383 2.00000
103 -9.3892 2.00000
104 -9.3552 2.00000
105 -9.2506 2.00000
106 -9.2148 2.00000
107 -9.1753 2.00000
108 -9.1515 2.00000
109 -9.1046 2.00000
110 -9.0730 2.00000
111 -9.0475 2.00000
112 -8.9597 2.00000
113 -8.9386 2.00000
114 -8.9188 2.00000
115 -8.8561 2.00000
116 -8.8248 2.00000
117 -8.8079 2.00000
118 -8.7392 2.00000
119 -8.7076 2.00000
120 -8.6594 2.00000
121 -8.6170 2.00000
122 -8.5897 2.00000
123 -8.5417 2.00000
124 -8.5260 2.00000
125 -8.4982 2.00000
126 -8.4733 2.00000
127 -8.4309 2.00000
128 -8.3970 2.00000
129 -8.3894 2.00000
130 -8.3671 2.00000
131 -8.2893 2.00000
132 -8.2818 2.00000
133 -8.2441 2.00000
134 -8.1941 2.00000
135 -8.1589 2.00000
136 -8.1269 2.00000
137 -8.0926 2.00000
138 -8.0603 2.00000
139 -8.0214 2.00000
140 -7.9706 2.00000
141 -7.9468 2.00000
142 -7.9238 2.00000
143 -7.9125 2.00000
144 -7.8766 2.00000
145 -7.8186 2.00000
146 -7.7793 2.00000
147 -7.7698 2.00000
148 -7.7277 2.00000
149 -7.6676 2.00000
150 -7.6309 2.00000
151 -7.5584 2.00000
152 -7.5138 2.00000
153 -7.4650 2.00000
154 -7.4578 2.00000
155 -7.4297 2.00000
156 -7.3704 2.00000
157 -7.3059 2.00000
158 -7.3006 2.00000
159 -7.2653 2.00000
160 -7.2262 2.00000
161 -7.1999 2.00000
162 -7.1635 2.00000
163 -7.1385 2.00000
164 -7.1255 2.00000
165 -7.1163 2.00000
166 -7.0772 2.00000
167 -7.0696 2.00000
168 -7.0266 2.00000
169 -7.0184 2.00000
170 -7.0012 2.00000
171 -6.9603 2.00000
172 -6.9285 2.00000
173 -6.9098 2.00000
174 -6.8670 2.00000
175 -6.8495 2.00000
176 -6.8464 2.00000
177 -6.8406 2.00000
178 -6.8241 2.00000
179 -6.7314 2.00000
180 -6.6920 2.00000
181 -6.6534 2.00000
182 -6.6082 2.00000
183 -6.5624 2.00000
184 -6.5257 2.00000
185 -6.5178 2.00000
186 -6.5058 2.00000
187 -6.4599 2.00000
188 -6.4205 2.00000
189 -6.4070 2.00000
190 -6.3840 2.00000
191 -6.3558 2.00000
192 -6.3339 2.00000
193 -6.2625 2.00000
194 -6.2197 2.00000
195 -6.2151 2.00000
196 -6.1871 2.00000
197 -6.1749 2.00000
198 -6.1098 2.00000
199 -6.0921 2.00000
200 -6.0690 2.00000
201 -6.0473 2.00000
202 -5.9979 2.00000
203 -5.9820 2.00000
204 -5.9752 2.00000
205 -5.9364 2.00000
206 -5.9199 2.00000
207 -5.8961 2.00000
208 -5.8635 2.00000
209 -5.8417 2.00000
210 -5.7931 2.00000
211 -5.7477 2.00000
212 -5.6925 2.00000
213 -5.6623 2.00000
214 -5.6458 2.00000
215 -5.6178 2.00000
216 -5.5596 2.00000
217 -5.5286 2.00000
218 -5.4807 2.00000
219 -5.4030 2.00000
220 -5.3960 2.00000
221 -5.3555 2.00000
222 -5.3291 2.00000
223 -5.2813 2.00000
224 -5.2294 2.00000
225 -5.1365 2.00000
226 -5.1108 2.00000
227 -5.0054 2.00000
228 -4.9677 2.00000
229 -4.8949 2.00000
230 -4.7995 2.00000
231 -4.7526 2.00000
232 -4.7361 2.00000
233 -4.7137 2.00000
234 -4.5703 2.00000
235 -4.5369 2.00000
236 -4.5320 2.00000
237 -4.4678 2.00000
238 -4.4630 2.00000
239 -4.4553 2.00000
240 -4.3994 2.00000
241 -4.3713 2.00000
242 -4.3565 2.00000
243 -4.3236 2.00000
244 -4.2716 2.00000
245 -4.2066 2.00000
246 -4.1801 2.00000
247 -4.1605 2.00000
248 -4.1495 2.00000
249 -4.0997 2.00000
250 -4.0332 2.00000
251 -4.0111 2.00000
252 -3.9169 2.00000
253 -3.8770 2.00000
254 -3.7837 2.00000
255 -3.7241 2.00000
256 -3.7091 2.00000
257 -3.6882 2.00000
258 -3.6733 2.00000
259 -3.5626 2.00000
260 -3.5060 2.00000
261 -3.3749 2.00000
262 -3.3214 2.00000
263 -3.2695 2.00000
264 -3.1745 2.00000
265 -3.0859 2.00000
266 -3.0343 2.00000
267 -3.0068 2.00000
268 -2.8687 2.00000
269 -2.8463 2.00000
270 -2.7821 2.00000
271 -2.7526 2.00000
272 -2.7106 2.00002
273 -2.6858 2.00004
274 -2.6522 2.00010
275 -2.6440 2.00013
276 -2.6128 2.00030
277 -2.5692 2.00093
278 -2.5241 2.00265
279 -2.4458 2.01234
280 -2.4329 2.01531
281 -2.4103 2.02175
282 -2.4037 2.02395
283 -2.3564 2.04330
284 -2.3378 2.05185
285 -2.3143 2.06201
286 -2.1772 1.94281
287 -2.1235 1.70211
288 -2.0835 1.43350
289 -2.0362 1.05035
290 -2.0034 0.77544
291 -1.9746 0.54918
292 -1.9159 0.18642
293 -1.7606 -0.06697
294 -1.6873 -0.03584
295 -1.6434 -0.01968
296 -1.5510 -0.00363
297 -1.4839 -0.00077
298 -1.4165 -0.00013
299 -1.3578 -0.00002
300 -1.3008 -0.00000
301 -1.2843 -0.00000
302 -1.1776 -0.00000
303 -1.1191 -0.00000
304 -1.0615 -0.00000
305 -1.0135 -0.00000
306 -0.9582 -0.00000
307 -0.9333 -0.00000
308 -0.8241 -0.00000
309 -0.7854 -0.00000
310 -0.7577 -0.00000
311 -0.7317 -0.00000
312 -0.6554 -0.00000
313 -0.5974 -0.00000
314 -0.5764 -0.00000
315 -0.4545 -0.00000
316 -0.4319 -0.00000
317 -0.4122 -0.00000
318 -0.3850 -0.00000
319 -0.2988 -0.00000
320 -0.2712 -0.00000
321 -0.2315 -0.00000
322 -0.1661 -0.00000
323 -0.1568 -0.00000
324 -0.0876 -0.00000
325 -0.0399 -0.00000
326 0.0504 -0.00000
327 0.0832 -0.00000
328 0.1115 -0.00000
329 0.1365 -0.00000
330 0.1779 -0.00000
331 0.2694 -0.00000
332 0.2869 -0.00000
333 0.3328 -0.00000
334 0.3765 -0.00000
335 0.3925 -0.00000
336 0.4360 -0.00000
337 0.4747 -0.00000
338 0.5071 -0.00000
339 0.5758 -0.00000
340 0.6077 -0.00000
341 0.6245 -0.00000
342 0.6792 -0.00000
343 0.6827 -0.00000
344 0.7322 -0.00000
345 0.7450 -0.00000
346 0.7843 -0.00000
347 0.7962 -0.00000
348 0.8622 -0.00000
349 0.9174 -0.00000
350 0.9511 -0.00000
351 0.9634 -0.00000
352 0.9838 -0.00000
353 1.0488 -0.00000
354 1.0746 -0.00000
355 1.1080 -0.00000
356 1.1682 -0.00000
357 1.1879 -0.00000
358 1.2465 -0.00000
359 1.2965 -0.00000
360 1.3318 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.7723 2.00000
3 -23.7314 2.00000
4 -23.6688 2.00000
5 -23.6339 2.00000
6 -23.5679 2.00000
7 -23.4526 2.00000
8 -23.3274 2.00000
9 -23.3038 2.00000
10 -23.2304 2.00000
11 -23.1928 2.00000
12 -23.1435 2.00000
13 -23.0739 2.00000
14 -22.9769 2.00000
15 -22.8136 2.00000
16 -22.6814 2.00000
17 -22.5672 2.00000
18 -22.4114 2.00000
19 -22.2318 2.00000
20 -22.2127 2.00000
21 -22.1768 2.00000
22 -22.0741 2.00000
23 -22.0667 2.00000
24 -21.8941 2.00000
25 -21.8612 2.00000
26 -21.7347 2.00000
27 -21.7073 2.00000
28 -21.5797 2.00000
29 -21.5347 2.00000
30 -21.4282 2.00000
31 -21.3743 2.00000
32 -21.3464 2.00000
33 -21.3270 2.00000
34 -21.1974 2.00000
35 -21.0406 2.00000
36 -20.7970 2.00000
37 -20.7318 2.00000
38 -17.0101 2.00000
39 -14.8896 2.00000
40 -14.4488 2.00000
41 -13.1821 2.00000
42 -13.0404 2.00000
43 -12.9496 2.00000
44 -12.8780 2.00000
45 -12.8297 2.00000
46 -12.6511 2.00000
47 -12.5846 2.00000
48 -12.4910 2.00000
49 -12.4166 2.00000
50 -12.3511 2.00000
51 -12.2079 2.00000
52 -12.1512 2.00000
53 -12.0713 2.00000
54 -12.0410 2.00000
55 -11.9692 2.00000
56 -11.8272 2.00000
57 -11.7660 2.00000
58 -11.7440 2.00000
59 -11.6648 2.00000
60 -11.6376 2.00000
61 -11.5598 2.00000
62 -11.5219 2.00000
63 -11.4666 2.00000
64 -11.3905 2.00000
65 -11.3439 2.00000
66 -11.2878 2.00000
67 -11.2590 2.00000
68 -11.2141 2.00000
69 -11.1533 2.00000
70 -11.1331 2.00000
71 -11.0884 2.00000
72 -10.9853 2.00000
73 -10.8257 2.00000
74 -10.6813 2.00000
75 -10.6491 2.00000
76 -10.5965 2.00000
77 -10.5133 2.00000
78 -10.4705 2.00000
79 -10.4186 2.00000
80 -10.3760 2.00000
81 -10.2455 2.00000
82 -10.2280 2.00000
83 -10.1922 2.00000
84 -10.1710 2.00000
85 -10.1496 2.00000
86 -10.0839 2.00000
87 -10.0612 2.00000
88 -9.9709 2.00000
89 -9.9541 2.00000
90 -9.9016 2.00000
91 -9.8685 2.00000
92 -9.8212 2.00000
93 -9.8051 2.00000
94 -9.7455 2.00000
95 -9.7310 2.00000
96 -9.6813 2.00000
97 -9.6257 2.00000
98 -9.5917 2.00000
99 -9.5613 2.00000
100 -9.5023 2.00000
101 -9.4821 2.00000
102 -9.4567 2.00000
103 -9.4006 2.00000
104 -9.3301 2.00000
105 -9.3015 2.00000
106 -9.2442 2.00000
107 -9.1618 2.00000
108 -9.1400 2.00000
109 -9.1135 2.00000
110 -9.0674 2.00000
111 -9.0141 2.00000
112 -9.0094 2.00000
113 -8.9807 2.00000
114 -8.9023 2.00000
115 -8.8824 2.00000
116 -8.8328 2.00000
117 -8.7550 2.00000
118 -8.7216 2.00000
119 -8.6913 2.00000
120 -8.6657 2.00000
121 -8.6081 2.00000
122 -8.5758 2.00000
123 -8.5476 2.00000
124 -8.5118 2.00000
125 -8.4740 2.00000
126 -8.4164 2.00000
127 -8.4001 2.00000
128 -8.3637 2.00000
129 -8.3524 2.00000
130 -8.3014 2.00000
131 -8.2778 2.00000
132 -8.2344 2.00000
133 -8.1497 2.00000
134 -8.1326 2.00000
135 -8.1217 2.00000
136 -8.0938 2.00000
137 -8.0601 2.00000
138 -8.0449 2.00000
139 -7.9926 2.00000
140 -7.9826 2.00000
141 -7.9439 2.00000
142 -7.8928 2.00000
143 -7.8650 2.00000
144 -7.8351 2.00000
145 -7.7844 2.00000
146 -7.7527 2.00000
147 -7.7167 2.00000
148 -7.6792 2.00000
149 -7.6207 2.00000
150 -7.5894 2.00000
151 -7.5558 2.00000
152 -7.5194 2.00000
153 -7.4726 2.00000
154 -7.4466 2.00000
155 -7.4124 2.00000
156 -7.3867 2.00000
157 -7.3686 2.00000
158 -7.3401 2.00000
159 -7.2835 2.00000
160 -7.2664 2.00000
161 -7.2465 2.00000
162 -7.2101 2.00000
163 -7.1870 2.00000
164 -7.1531 2.00000
165 -7.1364 2.00000
166 -7.1009 2.00000
167 -7.0861 2.00000
168 -7.0564 2.00000
169 -7.0319 2.00000
170 -6.9776 2.00000
171 -6.9524 2.00000
172 -6.9355 2.00000
173 -6.8799 2.00000
174 -6.8669 2.00000
175 -6.8545 2.00000
176 -6.8494 2.00000
177 -6.8405 2.00000
178 -6.8030 2.00000
179 -6.7641 2.00000
180 -6.7445 2.00000
181 -6.7123 2.00000
182 -6.6766 2.00000
183 -6.6256 2.00000
184 -6.5857 2.00000
185 -6.5448 2.00000
186 -6.5137 2.00000
187 -6.4865 2.00000
188 -6.4775 2.00000
189 -6.4455 2.00000
190 -6.4178 2.00000
191 -6.3875 2.00000
192 -6.3702 2.00000
193 -6.3291 2.00000
194 -6.2747 2.00000
195 -6.2218 2.00000
196 -6.2046 2.00000
197 -6.1840 2.00000
198 -6.1459 2.00000
199 -6.1128 2.00000
200 -6.0849 2.00000
201 -6.0249 2.00000
202 -6.0017 2.00000
203 -5.9621 2.00000
204 -5.9382 2.00000
205 -5.9174 2.00000
206 -5.9010 2.00000
207 -5.8570 2.00000
208 -5.8482 2.00000
209 -5.8015 2.00000
210 -5.7663 2.00000
211 -5.6980 2.00000
212 -5.6711 2.00000
213 -5.6277 2.00000
214 -5.6030 2.00000
215 -5.5503 2.00000
216 -5.5310 2.00000
217 -5.4834 2.00000
218 -5.4364 2.00000
219 -5.4064 2.00000
220 -5.3673 2.00000
221 -5.3248 2.00000
222 -5.2787 2.00000
223 -5.1930 2.00000
224 -5.1501 2.00000
225 -5.1136 2.00000
226 -5.0874 2.00000
227 -5.0567 2.00000
228 -5.0090 2.00000
229 -4.9785 2.00000
230 -4.9177 2.00000
231 -4.8727 2.00000
232 -4.8269 2.00000
233 -4.8178 2.00000
234 -4.7062 2.00000
235 -4.6767 2.00000
236 -4.6670 2.00000
237 -4.6145 2.00000
238 -4.5784 2.00000
239 -4.5139 2.00000
240 -4.4910 2.00000
241 -4.4289 2.00000
242 -4.3535 2.00000
243 -4.2785 2.00000
244 -4.2159 2.00000
245 -4.1391 2.00000
246 -4.1182 2.00000
247 -4.0075 2.00000
248 -3.9929 2.00000
249 -3.9570 2.00000
250 -3.9112 2.00000
251 -3.8621 2.00000
252 -3.8340 2.00000
253 -3.7980 2.00000
254 -3.7624 2.00000
255 -3.6970 2.00000
256 -3.6512 2.00000
257 -3.5974 2.00000
258 -3.5321 2.00000
259 -3.4864 2.00000
260 -3.4441 2.00000
261 -3.3948 2.00000
262 -3.3445 2.00000
263 -3.2799 2.00000
264 -3.2311 2.00000
265 -3.1939 2.00000
266 -3.0763 2.00000
267 -2.9468 2.00000
268 -2.9220 2.00000
269 -2.8990 2.00000
270 -2.8544 2.00000
271 -2.8189 2.00000
272 -2.7560 2.00000
273 -2.7159 2.00001
274 -2.6389 2.00015
275 -2.6085 2.00034
276 -2.5686 2.00094
277 -2.5089 2.00368
278 -2.4963 2.00477
279 -2.4778 2.00688
280 -2.4389 2.01385
281 -2.3969 2.02635
282 -2.3429 2.04954
283 -2.3154 2.06157
284 -2.2619 2.06944
285 -2.2272 2.04695
286 -2.2016 2.00649
287 -2.1813 1.95536
288 -2.1333 1.75685
289 -2.0788 1.39774
290 -1.9990 0.73897
291 -1.9092 0.15534
292 -1.8347 -0.04523
293 -1.7916 -0.07059
294 -1.7571 -0.06591
295 -1.6791 -0.03238
296 -1.6177 -0.01299
297 -1.5661 -0.00497
298 -1.4656 -0.00049
299 -1.4266 -0.00017
300 -1.3717 -0.00003
301 -1.3003 -0.00000
302 -1.2197 -0.00000
303 -1.1654 -0.00000
304 -1.0624 -0.00000
305 -1.0047 -0.00000
306 -0.9638 -0.00000
307 -0.8728 -0.00000
308 -0.8392 -0.00000
309 -0.7992 -0.00000
310 -0.7624 -0.00000
311 -0.7090 -0.00000
312 -0.6464 -0.00000
313 -0.5385 -0.00000
314 -0.5257 -0.00000
315 -0.4791 -0.00000
316 -0.4275 -0.00000
317 -0.3512 -0.00000
318 -0.3003 -0.00000
319 -0.2686 -0.00000
320 -0.2277 -0.00000
321 -0.1571 -0.00000
322 -0.1110 -0.00000
323 -0.0915 -0.00000
324 -0.0440 -0.00000
325 -0.0064 -0.00000
326 0.0516 -0.00000
327 0.0844 -0.00000
328 0.0956 -0.00000
329 0.1523 -0.00000
330 0.1907 -0.00000
331 0.2210 -0.00000
332 0.2726 -0.00000
333 0.3062 -0.00000
334 0.3561 -0.00000
335 0.4096 -0.00000
336 0.4544 -0.00000
337 0.4804 -0.00000
338 0.5159 -0.00000
339 0.5573 -0.00000
340 0.6029 -0.00000
341 0.6305 -0.00000
342 0.6760 -0.00000
343 0.7082 -0.00000
344 0.7649 -0.00000
345 0.7691 -0.00000
346 0.8058 -0.00000
347 0.8405 -0.00000
348 0.9290 -0.00000
349 0.9561 -0.00000
350 1.0027 -0.00000
351 1.0161 -0.00000
352 1.0268 -0.00000
353 1.0666 -0.00000
354 1.0983 -0.00000
355 1.1203 -0.00000
356 1.1436 -0.00000
357 1.2004 -0.00000
358 1.2193 -0.00000
359 1.2485 -0.00000
360 1.2901 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2033 2.00000
2 -23.7787 2.00000
3 -23.7294 2.00000
4 -23.6657 2.00000
5 -23.6244 2.00000
6 -23.5691 2.00000
7 -23.4528 2.00000
8 -23.3347 2.00000
9 -23.3098 2.00000
10 -23.2379 2.00000
11 -23.1839 2.00000
12 -23.1411 2.00000
13 -23.0700 2.00000
14 -22.9777 2.00000
15 -22.8138 2.00000
16 -22.6829 2.00000
17 -22.5674 2.00000
18 -22.4082 2.00000
19 -22.2294 2.00000
20 -22.2119 2.00000
21 -22.1826 2.00000
22 -22.0738 2.00000
23 -22.0684 2.00000
24 -21.8923 2.00000
25 -21.8614 2.00000
26 -21.7332 2.00000
27 -21.7048 2.00000
28 -21.5798 2.00000
29 -21.5387 2.00000
30 -21.4277 2.00000
31 -21.3744 2.00000
32 -21.3464 2.00000
33 -21.3268 2.00000
34 -21.1974 2.00000
35 -21.0407 2.00000
36 -20.7970 2.00000
37 -20.7318 2.00000
38 -17.0101 2.00000
39 -14.8896 2.00000
40 -14.4488 2.00000
41 -13.2439 2.00000
42 -13.1260 2.00000
43 -12.9415 2.00000
44 -12.7361 2.00000
45 -12.6023 2.00000
46 -12.5526 2.00000
47 -12.5344 2.00000
48 -12.4970 2.00000
49 -12.4367 2.00000
50 -12.3942 2.00000
51 -12.3228 2.00000
52 -12.3008 2.00000
53 -12.2583 2.00000
54 -12.1199 2.00000
55 -11.9369 2.00000
56 -11.8125 2.00000
57 -11.7987 2.00000
58 -11.7275 2.00000
59 -11.6832 2.00000
60 -11.6277 2.00000
61 -11.6094 2.00000
62 -11.4783 2.00000
63 -11.4350 2.00000
64 -11.3644 2.00000
65 -11.3061 2.00000
66 -11.2915 2.00000
67 -11.1990 2.00000
68 -11.1808 2.00000
69 -11.1246 2.00000
70 -11.0901 2.00000
71 -11.0311 2.00000
72 -10.9488 2.00000
73 -10.9106 2.00000
74 -10.7157 2.00000
75 -10.6690 2.00000
76 -10.5923 2.00000
77 -10.5088 2.00000
78 -10.4864 2.00000
79 -10.4616 2.00000
80 -10.3732 2.00000
81 -10.3040 2.00000
82 -10.2733 2.00000
83 -10.2148 2.00000
84 -10.1810 2.00000
85 -10.1379 2.00000
86 -10.0814 2.00000
87 -10.0357 2.00000
88 -9.9772 2.00000
89 -9.9376 2.00000
90 -9.8848 2.00000
91 -9.8448 2.00000
92 -9.7650 2.00000
93 -9.7524 2.00000
94 -9.7254 2.00000
95 -9.6926 2.00000
96 -9.6418 2.00000
97 -9.6034 2.00000
98 -9.5810 2.00000
99 -9.5153 2.00000
100 -9.4905 2.00000
101 -9.4678 2.00000
102 -9.4142 2.00000
103 -9.3883 2.00000
104 -9.3346 2.00000
105 -9.2863 2.00000
106 -9.1713 2.00000
107 -9.1476 2.00000
108 -9.1308 2.00000
109 -9.1106 2.00000
110 -9.0827 2.00000
111 -9.0296 2.00000
112 -8.9793 2.00000
113 -8.9621 2.00000
114 -8.9181 2.00000
115 -8.8601 2.00000
116 -8.8220 2.00000
117 -8.8050 2.00000
118 -8.7265 2.00000
119 -8.6943 2.00000
120 -8.6621 2.00000
121 -8.6080 2.00000
122 -8.5762 2.00000
123 -8.5655 2.00000
124 -8.5290 2.00000
125 -8.5080 2.00000
126 -8.4612 2.00000
127 -8.4481 2.00000
128 -8.4056 2.00000
129 -8.3961 2.00000
130 -8.3774 2.00000
131 -8.3114 2.00000
132 -8.2820 2.00000
133 -8.2292 2.00000
134 -8.2121 2.00000
135 -8.1594 2.00000
136 -8.1071 2.00000
137 -8.0925 2.00000
138 -8.0785 2.00000
139 -8.0082 2.00000
140 -7.9912 2.00000
141 -7.9713 2.00000
142 -7.9488 2.00000
143 -7.8813 2.00000
144 -7.8452 2.00000
145 -7.8160 2.00000
146 -7.7754 2.00000
147 -7.7572 2.00000
148 -7.7033 2.00000
149 -7.6613 2.00000
150 -7.6299 2.00000
151 -7.5907 2.00000
152 -7.5310 2.00000
153 -7.4739 2.00000
154 -7.4386 2.00000
155 -7.4059 2.00000
156 -7.3870 2.00000
157 -7.3109 2.00000
158 -7.2868 2.00000
159 -7.2496 2.00000
160 -7.2288 2.00000
161 -7.1924 2.00000
162 -7.1597 2.00000
163 -7.1464 2.00000
164 -7.1316 2.00000
165 -7.1051 2.00000
166 -7.0814 2.00000
167 -7.0710 2.00000
168 -7.0402 2.00000
169 -7.0213 2.00000
170 -6.9820 2.00000
171 -6.9555 2.00000
172 -6.9216 2.00000
173 -6.9065 2.00000
174 -6.8670 2.00000
175 -6.8494 2.00000
176 -6.8472 2.00000
177 -6.8406 2.00000
178 -6.7920 2.00000
179 -6.7366 2.00000
180 -6.6939 2.00000
181 -6.6729 2.00000
182 -6.6192 2.00000
183 -6.5793 2.00000
184 -6.5476 2.00000
185 -6.5247 2.00000
186 -6.5102 2.00000
187 -6.4816 2.00000
188 -6.4519 2.00000
189 -6.3897 2.00000
190 -6.3798 2.00000
191 -6.3614 2.00000
192 -6.3075 2.00000
193 -6.2753 2.00000
194 -6.2482 2.00000
195 -6.2037 2.00000
196 -6.1939 2.00000
197 -6.1756 2.00000
198 -6.1342 2.00000
199 -6.1021 2.00000
200 -6.0650 2.00000
201 -6.0516 2.00000
202 -6.0052 2.00000
203 -5.9864 2.00000
204 -5.9731 2.00000
205 -5.9408 2.00000
206 -5.9318 2.00000
207 -5.8889 2.00000
208 -5.8662 2.00000
209 -5.8304 2.00000
210 -5.7951 2.00000
211 -5.7351 2.00000
212 -5.6826 2.00000
213 -5.6581 2.00000
214 -5.6433 2.00000
215 -5.6106 2.00000
216 -5.5796 2.00000
217 -5.5239 2.00000
218 -5.5179 2.00000
219 -5.4427 2.00000
220 -5.4008 2.00000
221 -5.3764 2.00000
222 -5.3251 2.00000
223 -5.1981 2.00000
224 -5.1209 2.00000
225 -5.0855 2.00000
226 -5.0285 2.00000
227 -4.9540 2.00000
228 -4.8764 2.00000
229 -4.8523 2.00000
230 -4.7732 2.00000
231 -4.7285 2.00000
232 -4.7124 2.00000
233 -4.6828 2.00000
234 -4.6482 2.00000
235 -4.5687 2.00000
236 -4.5462 2.00000
237 -4.5128 2.00000
238 -4.5029 2.00000
239 -4.4652 2.00000
240 -4.4469 2.00000
241 -4.4031 2.00000
242 -4.3627 2.00000
243 -4.3470 2.00000
244 -4.2777 2.00000
245 -4.2608 2.00000
246 -4.2306 2.00000
247 -4.1692 2.00000
248 -4.1555 2.00000
249 -4.1272 2.00000
250 -4.0861 2.00000
251 -4.0440 2.00000
252 -3.9948 2.00000
253 -3.9405 2.00000
254 -3.8581 2.00000
255 -3.7130 2.00000
256 -3.6883 2.00000
257 -3.5938 2.00000
258 -3.5184 2.00000
259 -3.4871 2.00000
260 -3.4772 2.00000
261 -3.3865 2.00000
262 -3.3265 2.00000
263 -3.2740 2.00000
264 -3.2155 2.00000
265 -3.1703 2.00000
266 -3.0052 2.00000
267 -2.9283 2.00000
268 -2.8827 2.00000
269 -2.8268 2.00000
270 -2.7780 2.00000
271 -2.7549 2.00000
272 -2.7015 2.00002
273 -2.6772 2.00005
274 -2.6447 2.00012
275 -2.5988 2.00044
276 -2.5850 2.00063
277 -2.5327 2.00219
278 -2.5093 2.00365
279 -2.4833 2.00618
280 -2.4769 2.00700
281 -2.4322 2.01548
282 -2.4198 2.01885
283 -2.3718 2.03640
284 -2.3439 2.04904
285 -2.3188 2.06021
286 -2.2946 2.06837
287 -2.2766 2.07090
288 -2.1679 1.91136
289 -2.1185 1.67263
290 -1.8750 0.03256
291 -1.8129 -0.06387
292 -1.7294 -0.05494
293 -1.7194 -0.05039
294 -1.6556 -0.02358
295 -1.5983 -0.00923
296 -1.5318 -0.00240
297 -1.5058 -0.00132
298 -1.3957 -0.00007
299 -1.3883 -0.00006
300 -1.3390 -0.00001
301 -1.2216 -0.00000
302 -1.1877 -0.00000
303 -1.1290 -0.00000
304 -1.0365 -0.00000
305 -1.0099 -0.00000
306 -0.9254 -0.00000
307 -0.9081 -0.00000
308 -0.8646 -0.00000
309 -0.8094 -0.00000
310 -0.7828 -0.00000
311 -0.7252 -0.00000
312 -0.6716 -0.00000
313 -0.6344 -0.00000
314 -0.5777 -0.00000
315 -0.5264 -0.00000
316 -0.4596 -0.00000
317 -0.4226 -0.00000
318 -0.3730 -0.00000
319 -0.3332 -0.00000
320 -0.2791 -0.00000
321 -0.2086 -0.00000
322 -0.1801 -0.00000
323 -0.0882 -0.00000
324 -0.0629 -0.00000
325 -0.0273 -0.00000
326 -0.0023 -0.00000
327 0.0850 -0.00000
328 0.1386 -0.00000
329 0.1909 -0.00000
330 0.2017 -0.00000
331 0.2588 -0.00000
332 0.2842 -0.00000
333 0.3127 -0.00000
334 0.3448 -0.00000
335 0.3714 -0.00000
336 0.3879 -0.00000
337 0.4244 -0.00000
338 0.4679 -0.00000
339 0.5318 -0.00000
340 0.5575 -0.00000
341 0.5978 -0.00000
342 0.6371 -0.00000
343 0.6691 -0.00000
344 0.7244 -0.00000
345 0.7539 -0.00000
346 0.8193 -0.00000
347 0.8619 -0.00000
348 0.8855 -0.00000
349 0.9505 -0.00000
350 0.9637 -0.00000
351 1.0163 -0.00000
352 1.0412 -0.00000
353 1.0783 -0.00000
354 1.1140 -0.00000
355 1.1255 -0.00000
356 1.1811 -0.00000
357 1.2015 -0.00000
358 1.2450 -0.00000
359 1.2770 -0.00000
360 1.2893 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.7721 2.00000
3 -23.7313 2.00000
4 -23.6686 2.00000
5 -23.6355 2.00000
6 -23.5667 2.00000
7 -23.4509 2.00000
8 -23.3259 2.00000
9 -23.3072 2.00000
10 -23.2385 2.00000
11 -23.1795 2.00000
12 -23.1468 2.00000
13 -23.0774 2.00000
14 -22.9742 2.00000
15 -22.8142 2.00000
16 -22.6815 2.00000
17 -22.5672 2.00000
18 -22.4114 2.00000
19 -22.2282 2.00000
20 -22.2157 2.00000
21 -22.1777 2.00000
22 -22.0733 2.00000
23 -22.0668 2.00000
24 -21.8941 2.00000
25 -21.8614 2.00000
26 -21.7345 2.00000
27 -21.7075 2.00000
28 -21.5796 2.00000
29 -21.5346 2.00000
30 -21.4282 2.00000
31 -21.3744 2.00000
32 -21.3463 2.00000
33 -21.3269 2.00000
34 -21.1974 2.00000
35 -21.0406 2.00000
36 -20.7970 2.00000
37 -20.7318 2.00000
38 -17.0101 2.00000
39 -14.8895 2.00000
40 -14.4488 2.00000
41 -13.1699 2.00000
42 -13.0687 2.00000
43 -12.9553 2.00000
44 -12.8796 2.00000
45 -12.7535 2.00000
46 -12.6975 2.00000
47 -12.6135 2.00000
48 -12.4982 2.00000
49 -12.4029 2.00000
50 -12.3222 2.00000
51 -12.2022 2.00000
52 -12.1653 2.00000
53 -12.0946 2.00000
54 -11.9956 2.00000
55 -11.9662 2.00000
56 -11.8453 2.00000
57 -11.7817 2.00000
58 -11.6976 2.00000
59 -11.6793 2.00000
60 -11.6383 2.00000
61 -11.5695 2.00000
62 -11.5430 2.00000
63 -11.4865 2.00000
64 -11.4329 2.00000
65 -11.3705 2.00000
66 -11.3485 2.00000
67 -11.2128 2.00000
68 -11.1809 2.00000
69 -11.1563 2.00000
70 -11.1037 2.00000
71 -10.9809 2.00000
72 -10.9022 2.00000
73 -10.8609 2.00000
74 -10.7870 2.00000
75 -10.6255 2.00000
76 -10.5968 2.00000
77 -10.5129 2.00000
78 -10.4700 2.00000
79 -10.4134 2.00000
80 -10.3634 2.00000
81 -10.2806 2.00000
82 -10.2509 2.00000
83 -10.2095 2.00000
84 -10.1652 2.00000
85 -10.1324 2.00000
86 -10.1016 2.00000
87 -10.0704 2.00000
88 -9.9968 2.00000
89 -9.9437 2.00000
90 -9.9213 2.00000
91 -9.8729 2.00000
92 -9.8062 2.00000
93 -9.7890 2.00000
94 -9.7448 2.00000
95 -9.7179 2.00000
96 -9.6829 2.00000
97 -9.6168 2.00000
98 -9.5851 2.00000
99 -9.5641 2.00000
100 -9.5181 2.00000
101 -9.4710 2.00000
102 -9.4217 2.00000
103 -9.3933 2.00000
104 -9.3673 2.00000
105 -9.2946 2.00000
106 -9.2216 2.00000
107 -9.1764 2.00000
108 -9.1545 2.00000
109 -9.0803 2.00000
110 -9.0495 2.00000
111 -9.0341 2.00000
112 -9.0025 2.00000
113 -8.9593 2.00000
114 -8.9446 2.00000
115 -8.8813 2.00000
116 -8.8268 2.00000
117 -8.7452 2.00000
118 -8.7350 2.00000
119 -8.6925 2.00000
120 -8.6264 2.00000
121 -8.6132 2.00000
122 -8.5766 2.00000
123 -8.5320 2.00000
124 -8.4993 2.00000
125 -8.4731 2.00000
126 -8.4391 2.00000
127 -8.4014 2.00000
128 -8.3836 2.00000
129 -8.3514 2.00000
130 -8.3119 2.00000
131 -8.2776 2.00000
132 -8.2554 2.00000
133 -8.1739 2.00000
134 -8.1470 2.00000
135 -8.1195 2.00000
136 -8.0932 2.00000
137 -8.0521 2.00000
138 -8.0386 2.00000
139 -7.9968 2.00000
140 -7.9664 2.00000
141 -7.9346 2.00000
142 -7.9065 2.00000
143 -7.8656 2.00000
144 -7.8112 2.00000
145 -7.7785 2.00000
146 -7.7627 2.00000
147 -7.6977 2.00000
148 -7.6710 2.00000
149 -7.6136 2.00000
150 -7.5848 2.00000
151 -7.5631 2.00000
152 -7.5063 2.00000
153 -7.4893 2.00000
154 -7.4502 2.00000
155 -7.4151 2.00000
156 -7.3938 2.00000
157 -7.3684 2.00000
158 -7.3459 2.00000
159 -7.2802 2.00000
160 -7.2686 2.00000
161 -7.2626 2.00000
162 -7.2137 2.00000
163 -7.1757 2.00000
164 -7.1577 2.00000
165 -7.1186 2.00000
166 -7.0893 2.00000
167 -7.0710 2.00000
168 -7.0338 2.00000
169 -7.0171 2.00000
170 -6.9812 2.00000
171 -6.9608 2.00000
172 -6.9364 2.00000
173 -6.8950 2.00000
174 -6.8672 2.00000
175 -6.8591 2.00000
176 -6.8494 2.00000
177 -6.8405 2.00000
178 -6.8065 2.00000
179 -6.7693 2.00000
180 -6.7518 2.00000
181 -6.7218 2.00000
182 -6.6904 2.00000
183 -6.6467 2.00000
184 -6.5985 2.00000
185 -6.5679 2.00000
186 -6.5204 2.00000
187 -6.5015 2.00000
188 -6.4645 2.00000
189 -6.4431 2.00000
190 -6.4065 2.00000
191 -6.3886 2.00000
192 -6.3657 2.00000
193 -6.2956 2.00000
194 -6.2820 2.00000
195 -6.2373 2.00000
196 -6.2067 2.00000
197 -6.1641 2.00000
198 -6.1432 2.00000
199 -6.1119 2.00000
200 -6.0888 2.00000
201 -6.0388 2.00000
202 -6.0114 2.00000
203 -5.9756 2.00000
204 -5.9436 2.00000
205 -5.9113 2.00000
206 -5.8945 2.00000
207 -5.8669 2.00000
208 -5.8297 2.00000
209 -5.8071 2.00000
210 -5.7686 2.00000
211 -5.7277 2.00000
212 -5.6839 2.00000
213 -5.6495 2.00000
214 -5.6091 2.00000
215 -5.5512 2.00000
216 -5.5238 2.00000
217 -5.4925 2.00000
218 -5.4437 2.00000
219 -5.3991 2.00000
220 -5.3836 2.00000
221 -5.3011 2.00000
222 -5.2223 2.00000
223 -5.1654 2.00000
224 -5.1331 2.00000
225 -5.1160 2.00000
226 -5.1016 2.00000
227 -5.0129 2.00000
228 -4.9704 2.00000
229 -4.9330 2.00000
230 -4.8928 2.00000
231 -4.8263 2.00000
232 -4.7867 2.00000
233 -4.7737 2.00000
234 -4.7427 2.00000
235 -4.6898 2.00000
236 -4.6355 2.00000
237 -4.5920 2.00000
238 -4.5518 2.00000
239 -4.5229 2.00000
240 -4.4212 2.00000
241 -4.3894 2.00000
242 -4.3684 2.00000
243 -4.3412 2.00000
244 -4.2493 2.00000
245 -4.2000 2.00000
246 -4.1727 2.00000
247 -4.1280 2.00000
248 -4.0887 2.00000
249 -4.0405 2.00000
250 -3.9800 2.00000
251 -3.9384 2.00000
252 -3.8803 2.00000
253 -3.8180 2.00000
254 -3.7176 2.00000
255 -3.6773 2.00000
256 -3.6161 2.00000
257 -3.5564 2.00000
258 -3.5119 2.00000
259 -3.4512 2.00000
260 -3.3780 2.00000
261 -3.3472 2.00000
262 -3.3282 2.00000
263 -3.2470 2.00000
264 -3.2334 2.00000
265 -3.1949 2.00000
266 -3.0788 2.00000
267 -2.9808 2.00000
268 -2.9567 2.00000
269 -2.9054 2.00000
270 -2.8547 2.00000
271 -2.7767 2.00000
272 -2.6978 2.00002
273 -2.6884 2.00003
274 -2.6550 2.00009
275 -2.6174 2.00027
276 -2.5490 2.00151
277 -2.5364 2.00202
278 -2.5125 2.00341
279 -2.4676 2.00835
280 -2.4563 2.01026
281 -2.4022 2.02446
282 -2.3560 2.04346
283 -2.3306 2.05511
284 -2.3202 2.05961
285 -2.2594 2.06880
286 -2.1989 2.00060
287 -2.1692 1.91602
288 -2.0994 1.54867
289 -2.0693 1.32407
290 -2.0361 1.05013
291 -1.9864 0.63926
292 -1.8131 -0.06377
293 -1.7859 -0.07091
294 -1.6995 -0.04122
295 -1.6480 -0.02109
296 -1.5534 -0.00382
297 -1.4794 -0.00069
298 -1.3942 -0.00007
299 -1.3628 -0.00003
300 -1.3381 -0.00001
301 -1.3084 -0.00000
302 -1.2363 -0.00000
303 -1.1884 -0.00000
304 -1.0587 -0.00000
305 -1.0366 -0.00000
306 -0.9772 -0.00000
307 -0.9017 -0.00000
308 -0.8515 -0.00000
309 -0.7927 -0.00000
310 -0.7615 -0.00000
311 -0.7093 -0.00000
312 -0.6363 -0.00000
313 -0.5653 -0.00000
314 -0.5395 -0.00000
315 -0.4688 -0.00000
316 -0.4392 -0.00000
317 -0.3958 -0.00000
318 -0.3282 -0.00000
319 -0.2894 -0.00000
320 -0.2300 -0.00000
321 -0.2113 -0.00000
322 -0.1263 -0.00000
323 -0.0954 -0.00000
324 -0.0505 -0.00000
325 0.0331 -0.00000
326 0.0569 -0.00000
327 0.0940 -0.00000
328 0.1336 -0.00000
329 0.1845 -0.00000
330 0.2142 -0.00000
331 0.2709 -0.00000
332 0.3174 -0.00000
333 0.3483 -0.00000
334 0.4004 -0.00000
335 0.4477 -0.00000
336 0.4555 -0.00000
337 0.5083 -0.00000
338 0.5205 -0.00000
339 0.5412 -0.00000
340 0.5844 -0.00000
341 0.6101 -0.00000
342 0.6398 -0.00000
343 0.6726 -0.00000
344 0.7131 -0.00000
345 0.7184 -0.00000
346 0.7666 -0.00000
347 0.8183 -0.00000
348 0.8367 -0.00000
349 0.8809 -0.00000
350 0.9267 -0.00000
351 0.9760 -0.00000
352 0.9880 -0.00000
353 0.9974 -0.00000
354 1.0453 -0.00000
355 1.0782 -0.00000
356 1.1553 -0.00000
357 1.1665 -0.00000
358 1.2201 -0.00000
359 1.2502 -0.00000
360 1.2702 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.7721 2.00000
3 -23.7313 2.00000
4 -23.6695 2.00000
5 -23.6345 2.00000
6 -23.5668 2.00000
7 -23.4516 2.00000
8 -23.3269 2.00000
9 -23.3056 2.00000
10 -23.2361 2.00000
11 -23.1826 2.00000
12 -23.1467 2.00000
13 -23.0779 2.00000
14 -22.9729 2.00000
15 -22.8147 2.00000
16 -22.6815 2.00000
17 -22.5672 2.00000
18 -22.4112 2.00000
19 -22.2325 2.00000
20 -22.2108 2.00000
21 -22.1786 2.00000
22 -22.0730 2.00000
23 -22.0672 2.00000
24 -21.8941 2.00000
25 -21.8613 2.00000
26 -21.7345 2.00000
27 -21.7074 2.00000
28 -21.5797 2.00000
29 -21.5346 2.00000
30 -21.4282 2.00000
31 -21.3744 2.00000
32 -21.3464 2.00000
33 -21.3270 2.00000
34 -21.1974 2.00000
35 -21.0406 2.00000
36 -20.7971 2.00000
37 -20.7318 2.00000
38 -17.0101 2.00000
39 -14.8895 2.00000
40 -14.4488 2.00000
41 -13.1819 2.00000
42 -13.0235 2.00000
43 -12.9624 2.00000
44 -12.9011 2.00000
45 -12.8235 2.00000
46 -12.6641 2.00000
47 -12.5263 2.00000
48 -12.5067 2.00000
49 -12.4085 2.00000
50 -12.3606 2.00000
51 -12.2426 2.00000
52 -12.1688 2.00000
53 -12.0590 2.00000
54 -11.9920 2.00000
55 -11.9177 2.00000
56 -11.8590 2.00000
57 -11.8181 2.00000
58 -11.7392 2.00000
59 -11.6686 2.00000
60 -11.6450 2.00000
61 -11.5668 2.00000
62 -11.5254 2.00000
63 -11.4424 2.00000
64 -11.4002 2.00000
65 -11.3663 2.00000
66 -11.3443 2.00000
67 -11.2429 2.00000
68 -11.2111 2.00000
69 -11.1933 2.00000
70 -11.1171 2.00000
71 -11.0372 2.00000
72 -10.9147 2.00000
73 -10.7100 2.00000
74 -10.6983 2.00000
75 -10.6253 2.00000
76 -10.5811 2.00000
77 -10.5559 2.00000
78 -10.4852 2.00000
79 -10.4435 2.00000
80 -10.3834 2.00000
81 -10.3347 2.00000
82 -10.2715 2.00000
83 -10.2182 2.00000
84 -10.1763 2.00000
85 -10.1488 2.00000
86 -10.1170 2.00000
87 -10.0524 2.00000
88 -10.0008 2.00000
89 -9.9497 2.00000
90 -9.8981 2.00000
91 -9.8542 2.00000
92 -9.8166 2.00000
93 -9.7502 2.00000
94 -9.7275 2.00000
95 -9.7122 2.00000
96 -9.6600 2.00000
97 -9.6270 2.00000
98 -9.5760 2.00000
99 -9.5635 2.00000
100 -9.4992 2.00000
101 -9.4821 2.00000
102 -9.4378 2.00000
103 -9.4016 2.00000
104 -9.3486 2.00000
105 -9.2725 2.00000
106 -9.2265 2.00000
107 -9.1982 2.00000
108 -9.1518 2.00000
109 -9.1016 2.00000
110 -9.0668 2.00000
111 -9.0475 2.00000
112 -9.0009 2.00000
113 -8.9716 2.00000
114 -8.9086 2.00000
115 -8.8588 2.00000
116 -8.8231 2.00000
117 -8.7596 2.00000
118 -8.7331 2.00000
119 -8.7140 2.00000
120 -8.6410 2.00000
121 -8.6296 2.00000
122 -8.5860 2.00000
123 -8.5375 2.00000
124 -8.5052 2.00000
125 -8.4706 2.00000
126 -8.4285 2.00000
127 -8.3985 2.00000
128 -8.3743 2.00000
129 -8.3129 2.00000
130 -8.2923 2.00000
131 -8.2648 2.00000
132 -8.2440 2.00000
133 -8.2146 2.00000
134 -8.1528 2.00000
135 -8.1269 2.00000
136 -8.0832 2.00000
137 -8.0609 2.00000
138 -8.0234 2.00000
139 -7.9960 2.00000
140 -7.9713 2.00000
141 -7.9306 2.00000
142 -7.8978 2.00000
143 -7.8640 2.00000
144 -7.8431 2.00000
145 -7.7864 2.00000
146 -7.7699 2.00000
147 -7.6962 2.00000
148 -7.6667 2.00000
149 -7.6347 2.00000
150 -7.5819 2.00000
151 -7.5503 2.00000
152 -7.5204 2.00000
153 -7.4567 2.00000
154 -7.4296 2.00000
155 -7.3961 2.00000
156 -7.3827 2.00000
157 -7.3663 2.00000
158 -7.3373 2.00000
159 -7.3024 2.00000
160 -7.2914 2.00000
161 -7.2591 2.00000
162 -7.2312 2.00000
163 -7.1746 2.00000
164 -7.1543 2.00000
165 -7.1293 2.00000
166 -7.0962 2.00000
167 -7.0713 2.00000
168 -7.0465 2.00000
169 -7.0191 2.00000
170 -6.9865 2.00000
171 -6.9454 2.00000
172 -6.9293 2.00000
173 -6.8674 2.00000
174 -6.8558 2.00000
175 -6.8492 2.00000
176 -6.8440 2.00000
177 -6.8405 2.00000
178 -6.8093 2.00000
179 -6.7867 2.00000
180 -6.7541 2.00000
181 -6.7362 2.00000
182 -6.6810 2.00000
183 -6.6419 2.00000
184 -6.6013 2.00000
185 -6.5723 2.00000
186 -6.5455 2.00000
187 -6.5045 2.00000
188 -6.4772 2.00000
189 -6.4456 2.00000
190 -6.4128 2.00000
191 -6.3920 2.00000
192 -6.3660 2.00000
193 -6.3000 2.00000
194 -6.2608 2.00000
195 -6.2197 2.00000
196 -6.2043 2.00000
197 -6.1701 2.00000
198 -6.1253 2.00000
199 -6.1168 2.00000
200 -6.0819 2.00000
201 -6.0245 2.00000
202 -6.0063 2.00000
203 -5.9586 2.00000
204 -5.9448 2.00000
205 -5.9210 2.00000
206 -5.9050 2.00000
207 -5.8758 2.00000
208 -5.8515 2.00000
209 -5.8126 2.00000
210 -5.7832 2.00000
211 -5.7170 2.00000
212 -5.6748 2.00000
213 -5.6520 2.00000
214 -5.6069 2.00000
215 -5.5768 2.00000
216 -5.5353 2.00000
217 -5.4969 2.00000
218 -5.4404 2.00000
219 -5.3885 2.00000
220 -5.3616 2.00000
221 -5.2916 2.00000
222 -5.2280 2.00000
223 -5.1701 2.00000
224 -5.1206 2.00000
225 -5.1005 2.00000
226 -5.0680 2.00000
227 -5.0043 2.00000
228 -4.9797 2.00000
229 -4.9302 2.00000
230 -4.8811 2.00000
231 -4.8419 2.00000
232 -4.7883 2.00000
233 -4.7474 2.00000
234 -4.7247 2.00000
235 -4.6958 2.00000
236 -4.6514 2.00000
237 -4.5945 2.00000
238 -4.5552 2.00000
239 -4.5112 2.00000
240 -4.4934 2.00000
241 -4.4579 2.00000
242 -4.3924 2.00000
243 -4.3513 2.00000
244 -4.2977 2.00000
245 -4.1851 2.00000
246 -4.1722 2.00000
247 -4.1133 2.00000
248 -4.0703 2.00000
249 -3.9969 2.00000
250 -3.9562 2.00000
251 -3.9194 2.00000
252 -3.8682 2.00000
253 -3.7876 2.00000
254 -3.7413 2.00000
255 -3.6411 2.00000
256 -3.5944 2.00000
257 -3.5528 2.00000
258 -3.5126 2.00000
259 -3.4546 2.00000
260 -3.4132 2.00000
261 -3.3749 2.00000
262 -3.3493 2.00000
263 -3.2673 2.00000
264 -3.2103 2.00000
265 -3.1127 2.00000
266 -3.0834 2.00000
267 -3.0253 2.00000
268 -2.9822 2.00000
269 -2.8849 2.00000
270 -2.8100 2.00000
271 -2.7773 2.00000
272 -2.7431 2.00001
273 -2.7189 2.00001
274 -2.6415 2.00014
275 -2.5971 2.00046
276 -2.5706 2.00090
277 -2.5589 2.00119
278 -2.5283 2.00242
279 -2.5045 2.00403
280 -2.4341 2.01500
281 -2.3964 2.02653
282 -2.3361 2.05266
283 -2.3072 2.06462
284 -2.2696 2.07067
285 -2.2555 2.06751
286 -2.2050 2.01326
287 -2.1910 1.98206
288 -2.1534 1.85392
289 -2.0861 1.45324
290 -1.9162 0.18782
291 -1.9044 0.13467
292 -1.8642 0.00536
293 -1.7915 -0.07060
294 -1.7216 -0.05142
295 -1.6953 -0.03934
296 -1.6218 -0.01393
297 -1.5213 -0.00189
298 -1.4187 -0.00013
299 -1.3716 -0.00003
300 -1.3479 -0.00002
301 -1.2651 -0.00000
302 -1.2030 -0.00000
303 -1.1662 -0.00000
304 -1.0606 -0.00000
305 -1.0087 -0.00000
306 -0.9665 -0.00000
307 -0.9223 -0.00000
308 -0.8304 -0.00000
309 -0.8112 -0.00000
310 -0.7420 -0.00000
311 -0.6885 -0.00000
312 -0.6584 -0.00000
313 -0.5581 -0.00000
314 -0.5143 -0.00000
315 -0.4552 -0.00000
316 -0.4456 -0.00000
317 -0.3765 -0.00000
318 -0.3511 -0.00000
319 -0.2984 -0.00000
320 -0.2484 -0.00000
321 -0.1649 -0.00000
322 -0.1301 -0.00000
323 -0.0928 -0.00000
324 -0.0334 -0.00000
325 0.0167 -0.00000
326 0.0507 -0.00000
327 0.1179 -0.00000
328 0.1467 -0.00000
329 0.1754 -0.00000
330 0.2015 -0.00000
331 0.2328 -0.00000
332 0.2751 -0.00000
333 0.3265 -0.00000
334 0.3775 -0.00000
335 0.4162 -0.00000
336 0.4581 -0.00000
337 0.4884 -0.00000
338 0.5305 -0.00000
339 0.5457 -0.00000
340 0.5946 -0.00000
341 0.6271 -0.00000
342 0.6636 -0.00000
343 0.6973 -0.00000
344 0.7294 -0.00000
345 0.7534 -0.00000
346 0.7900 -0.00000
347 0.8078 -0.00000
348 0.8571 -0.00000
349 0.8766 -0.00000
350 0.9091 -0.00000
351 0.9305 -0.00000
352 0.9848 -0.00000
353 0.9992 -0.00000
354 1.0723 -0.00000
355 1.1022 -0.00000
356 1.1214 -0.00000
357 1.1569 -0.00000
358 1.1947 -0.00000
359 1.2472 -0.00000
360 1.2800 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.481 27.186 0.005 0.017 -0.001 0.009 0.033 -0.002
27.186 37.944 0.007 0.024 -0.002 0.013 0.046 -0.003
0.005 0.007 4.329 0.001 -0.002 8.075 0.002 -0.003
0.017 0.024 0.001 4.327 -0.000 0.002 8.072 -0.000
-0.001 -0.002 -0.002 -0.000 4.324 -0.003 -0.000 8.067
0.009 0.013 8.075 0.002 -0.003 15.073 0.003 -0.006
0.033 0.046 0.002 8.072 -0.000 0.003 15.067 -0.000
-0.002 -0.003 -0.003 -0.000 8.067 -0.006 -0.000 15.058
total augmentation occupancy for first ion, spin component: 1
7.118 -3.313 -1.056 1.966 0.182 0.407 -0.766 -0.074
-3.313 1.853 0.704 -1.513 -0.096 -0.241 0.524 0.040
-1.056 0.704 2.830 -0.576 -0.508 -0.782 0.183 0.266
1.966 -1.513 -0.576 4.063 -0.094 0.175 -1.197 0.057
0.182 -0.096 -0.508 -0.094 3.430 0.269 0.058 -0.882
0.407 -0.241 -0.782 0.175 0.269 0.240 -0.061 -0.107
-0.766 0.524 0.183 -1.197 0.058 -0.061 0.376 -0.022
-0.074 0.040 0.266 0.057 -0.882 -0.107 -0.022 0.254
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175376.20740174146.03484************ -233.44038 -73.23913 104.25784
Hartree180011.05284179002.76617************ -233.65732 -90.33509 76.48629
E(xc) -2229.05504 -2225.54510 -2223.48627 -1.83470 0.26858 0.04031
Local ************************351511.54783 414.80899 174.87933 -178.64288
n-local 2007.69181 1892.23162 1920.30635 41.61830 -2.93556 -0.09666
augment -165.76885 -152.00395 -169.17141 -5.11498 0.41918 -0.09228
Kinetic 7469.51455 7405.76196 7389.24458 27.66537 -6.67289 -1.66362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.2258745 -27.4630884 -30.3117663 10.0452929 2.3844070 0.2890008
in kB -5.1494733 -5.6061660 -6.1876797 2.0505917 0.4867399 0.0589951
external PRESSURE = -5.6477730 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.172E+01 -.464E+02 0.190E+03 0.258E+01 0.445E+02 -.195E+03 -.114E+01 0.112E+01 0.522E+01 0.227E-03 0.610E-04 0.943E-03
-.247E+02 0.282E+02 0.179E+03 0.240E+02 -.286E+02 -.185E+03 -.499E+00 0.207E+00 0.574E+01 0.285E-03 0.227E-03 0.439E-03
0.251E+01 -.493E+01 0.401E+03 -.253E+01 0.505E+01 -.403E+03 0.400E-01 -.184E+00 0.167E+01 0.819E-04 -.233E-05 0.438E-03
0.220E+01 -.298E+01 0.402E+03 -.214E+01 0.318E+01 -.404E+03 0.101E+00 -.278E-01 0.158E+01 0.207E-04 0.124E-03 0.476E-03
-.152E+01 0.112E+02 0.286E+03 0.229E+01 -.107E+02 -.286E+03 -.316E+00 -.924E+00 0.131E+00 0.594E-04 0.160E-03 0.666E-03
0.152E+02 -.278E+02 0.170E+03 -.161E+02 0.304E+02 -.178E+03 0.152E+01 -.453E+01 0.722E+01 0.489E-04 0.104E-04 0.534E-03
0.151E+01 -.240E+01 0.511E+03 -.162E+01 0.297E+01 -.514E+03 0.167E+00 -.606E+00 0.263E+01 0.687E-04 0.186E-04 0.151E-03
0.143E+02 -.735E+02 0.178E+03 -.156E+02 0.737E+02 -.185E+03 0.196E+01 -.154E+00 0.796E+01 0.760E-04 -.209E-03 0.291E-03
-.775E+01 -.298E+01 0.419E+03 0.796E+01 0.292E+01 -.420E+03 0.462E-01 0.527E-01 0.159E+01 -.316E-04 -.289E-03 0.416E-03
0.483E+01 -.235E+01 0.410E+03 -.506E+01 0.214E+01 -.411E+03 0.215E+00 0.193E+00 0.143E+01 0.245E-04 -.229E-03 0.351E-03
0.310E+01 -.114E+02 0.285E+03 -.413E+01 0.109E+02 -.286E+03 0.879E+00 0.336E+00 0.987E+00 0.347E-04 -.112E-03 0.466E-03
-.850E+01 0.342E+01 0.191E+03 0.914E+01 -.370E+01 -.196E+03 -.756E+00 0.272E+00 0.353E+01 0.202E-04 -.374E-03 0.743E-03
-.181E+01 -.234E+01 0.516E+03 0.192E+01 0.223E+01 -.519E+03 -.761E-01 0.808E-01 0.271E+01 0.176E-04 -.252E-03 0.170E-03
-.261E+02 0.263E+02 0.220E+03 0.258E+02 -.262E+02 -.230E+03 0.459E-01 -.678E+00 0.110E+02 0.479E-04 -.121E-03 0.641E-03
-.380E+01 0.595E+01 0.419E+03 0.365E+01 -.603E+01 -.420E+03 -.518E-01 -.111E+00 0.119E+01 0.809E-04 0.486E-04 0.532E-03
-.789E+01 0.364E+01 0.408E+03 0.806E+01 -.349E+01 -.409E+03 -.208E+00 -.199E+00 0.151E+01 -.310E-05 -.102E-03 0.558E-03
-.212E+02 0.495E+01 0.299E+03 0.206E+02 -.514E+01 -.299E+03 0.582E+00 0.363E+00 0.518E+00 -.229E-04 -.296E-03 0.616E-03
-.546E+02 0.314E+02 0.204E+03 0.530E+02 -.303E+02 -.207E+03 0.137E+01 -.122E+01 0.260E+01 0.224E-03 -.323E-03 0.921E-03
-.375E+01 0.376E+01 0.519E+03 0.364E+01 -.380E+01 -.521E+03 0.645E-01 0.464E-01 0.257E+01 0.222E-04 0.132E-05 0.338E-03
-.338E+02 0.221E+02 0.186E+03 0.338E+02 -.240E+02 -.195E+03 -.695E+00 0.403E+01 0.101E+02 0.679E-03 0.595E-04 0.215E-03
-.240E+00 0.556E+01 0.410E+03 0.292E+00 -.532E+01 -.411E+03 -.298E+00 -.423E+00 0.169E+01 0.771E-04 0.135E-03 0.510E-03
-.444E+01 0.745E+01 0.402E+03 0.454E+01 -.721E+01 -.404E+03 0.544E-01 -.819E-01 0.122E+01 0.217E-04 0.190E-03 0.665E-03
-.745E+01 0.193E+02 0.298E+03 0.813E+01 -.188E+02 -.297E+03 -.362E+00 -.705E+00 -.110E+01 0.244E-03 0.764E-04 0.696E-03
-.179E+01 0.430E+01 0.513E+03 0.187E+01 -.378E+01 -.516E+03 -.223E-01 -.595E+00 0.292E+01 0.233E-04 0.154E-03 0.263E-03
-.423E+01 -.450E+01 0.403E+03 0.434E+01 0.403E+01 -.405E+03 0.706E-01 0.485E+00 0.156E+01 -.120E-03 0.203E-03 0.564E-03
-.831E+01 -.855E+01 0.275E+03 0.752E+01 0.837E+01 -.276E+03 0.384E+00 0.905E+00 0.166E+01 -.174E-04 0.294E-03 0.870E-03
0.444E+01 0.231E+01 0.398E+03 -.447E+01 -.246E+01 -.399E+03 -.587E-01 0.135E+00 0.110E+01 0.135E-04 0.245E-03 0.545E-03
-.507E+01 -.115E+02 0.171E+03 0.632E+01 0.102E+02 -.178E+03 -.103E+01 0.201E+01 0.626E+01 -.129E-04 0.181E-03 0.411E-03
-.790E+00 -.114E+01 0.508E+03 0.848E+00 0.678E+00 -.511E+03 -.390E-01 0.454E+00 0.249E+01 -.427E-04 0.152E-03 0.221E-03
0.477E+02 -.212E+02 0.156E+03 -.469E+02 0.207E+02 -.163E+03 0.605E+00 0.162E+01 0.675E+01 -.628E-04 0.219E-03 0.669E-03
-.350E+00 -.249E+01 0.512E+03 0.596E+00 0.256E+01 -.515E+03 -.270E+00 -.343E-01 0.303E+01 -.558E-04 0.870E-04 0.190E-03
0.114E+01 -.116E+02 0.422E+03 -.879E+00 0.114E+02 -.424E+03 -.682E-01 -.173E-01 0.146E+01 -.994E-06 -.189E-03 0.357E-03
0.363E+01 -.264E+02 0.284E+03 -.407E+01 0.264E+02 -.285E+03 0.425E-01 0.409E+00 0.227E+01 0.796E-05 0.207E-04 0.500E-03
-.619E+01 -.113E+02 0.407E+03 0.620E+01 0.112E+02 -.408E+03 0.827E-01 0.130E+00 0.104E+01 -.736E-04 -.146E-03 0.396E-03
-.131E+02 -.869E+01 0.289E+03 0.118E+02 0.824E+01 -.289E+03 0.973E+00 0.288E+00 0.844E-01 -.888E-04 0.119E-03 0.553E-03
-.559E+01 -.306E+02 0.223E+03 0.691E+01 0.296E+02 -.228E+03 -.123E+01 0.402E+00 0.609E+01 -.135E-03 -.323E-03 0.376E-03
-.168E+01 -.745E+01 0.518E+03 0.166E+01 0.697E+01 -.521E+03 0.335E-02 0.516E+00 0.299E+01 -.536E-04 -.162E-03 0.126E-03
0.257E+02 0.502E+02 0.190E+03 -.270E+02 -.502E+02 -.200E+03 0.392E+00 0.143E+01 0.108E+02 0.241E-03 -.176E-03 0.759E-03
0.386E+01 -.371E+01 0.520E+03 -.370E+01 0.356E+01 -.522E+03 -.185E+00 0.327E+00 0.255E+01 0.311E-04 -.172E-03 0.122E-03
0.597E+01 0.336E+01 0.404E+03 -.616E+01 -.338E+01 -.405E+03 -.169E-02 -.824E-01 0.122E+01 -.264E-04 -.173E-03 0.480E-03
0.123E+02 0.118E+02 0.286E+03 -.114E+02 -.113E+02 -.286E+03 -.876E+00 -.489E+00 0.214E+00 -.591E-04 -.313E-03 0.476E-03
0.373E+01 0.328E+01 0.424E+03 -.384E+01 -.300E+01 -.425E+03 0.193E+00 -.105E+00 0.124E+01 0.198E-04 -.183E-03 0.477E-03
0.984E+00 0.138E+00 0.326E+03 -.155E+01 -.320E+00 -.326E+03 0.919E+00 -.395E+00 -.704E+00 0.386E-04 -.277E-03 0.580E-03
0.410E+02 -.308E+02 0.189E+03 -.412E+02 0.319E+02 -.195E+03 0.698E+00 -.400E+01 0.534E+01 0.135E-03 -.137E-03 0.785E-03
0.434E+01 0.178E+01 0.519E+03 -.425E+01 -.198E+01 -.522E+03 -.644E-01 0.143E+00 0.256E+01 0.866E-05 -.116E-03 0.255E-03
0.172E+02 -.443E+02 0.176E+03 -.176E+02 0.441E+02 -.182E+03 0.458E+00 -.866E+00 0.724E+01 -.197E-03 -.114E-04 0.665E-03
-.394E+00 0.147E+01 0.513E+03 0.331E+00 -.177E+01 -.516E+03 0.435E-01 0.341E+00 0.270E+01 -.124E-04 -.996E-04 0.301E-03
0.278E+01 0.592E+01 0.405E+03 -.289E+01 -.604E+01 -.407E+03 0.111E+00 0.254E+00 0.165E+01 -.219E-04 0.228E-03 0.651E-03
-.349E+01 0.216E+01 0.279E+03 0.372E+01 -.233E+01 -.279E+03 -.304E+00 0.297E+00 0.464E+00 -.857E-04 -.367E-05 0.753E-03
0.724E+01 0.370E+01 0.415E+03 -.709E+01 -.393E+01 -.417E+03 -.242E+00 0.132E+00 0.156E+01 -.893E-04 0.147E-03 0.473E-03
0.165E+02 -.974E+01 0.282E+03 -.163E+02 0.942E+01 -.282E+03 -.450E+00 0.888E+00 0.696E+00 -.262E-04 0.670E-05 0.610E-03
-.838E+01 0.776E+01 0.159E+03 0.855E+01 -.873E+01 -.168E+03 -.922E+00 0.137E+01 0.816E+01 -.250E-03 0.124E-03 0.535E-03
0.268E+01 0.279E+01 0.515E+03 -.262E+01 -.321E+01 -.517E+03 -.295E-01 0.336E+00 0.257E+01 -.468E-04 0.170E-03 0.308E-03
0.122E+02 0.352E+02 0.149E+03 -.117E+02 -.351E+02 -.156E+03 0.753E+00 -.100E+00 0.671E+01 -.301E-03 0.526E-03 0.809E-03
-.135E+01 0.437E+01 0.511E+03 0.146E+01 -.442E+01 -.514E+03 -.166E+00 0.137E+00 0.274E+01 -.145E-04 0.219E-03 0.361E-03
0.587E+01 0.158E+02 0.279E+03 -.628E+01 -.158E+02 -.279E+03 0.334E+00 -.431E+00 -.242E-01 -.168E-03 0.318E-03 0.713E-03
0.232E+01 0.288E+01 0.512E+03 -.238E+01 -.266E+01 -.515E+03 0.442E-01 -.183E+00 0.231E+01 0.463E-04 0.172E-03 0.238E-03
0.125E+02 -.202E+01 0.279E+03 -.114E+02 0.258E+01 -.279E+03 -.114E+01 -.129E+00 -.345E+00 0.552E-04 0.143E-03 0.557E-03
-.120E+01 -.536E+01 0.511E+03 0.110E+01 0.529E+01 -.514E+03 0.697E-01 0.555E-01 0.249E+01 0.556E-05 -.854E-04 0.135E-03
-.113E+02 -.273E+02 0.301E+03 0.109E+02 0.270E+02 -.301E+03 -.349E+00 0.114E+01 0.716E-01 -.684E-04 -.276E-03 0.435E-03
-.197E+01 -.743E+00 0.523E+03 0.233E+01 0.977E+00 -.526E+03 -.335E+00 -.184E+00 0.271E+01 -.124E-04 -.200E-03 0.236E-03
0.447E+01 0.104E+02 0.312E+03 -.351E+01 -.104E+02 -.311E+03 -.802E+00 -.116E+00 -.307E+00 -.333E-04 -.115E-03 0.630E-03
0.113E+01 0.408E+01 0.520E+03 -.111E+01 -.371E+01 -.523E+03 -.313E-01 -.325E+00 0.274E+01 0.170E-04 0.880E-04 0.282E-03
0.139E+02 0.122E+02 0.299E+03 -.112E+02 -.109E+02 -.299E+03 -.249E+01 -.115E+01 -.478E+00 -.133E-03 0.101E-03 0.335E-03
-.223E+02 0.278E+02 -.330E+03 0.302E+02 -.389E+02 0.339E+03 -.807E+01 0.112E+02 -.910E+01 -.271E-03 0.118E-02 -.477E-03
0.513E+02 -.225E+02 -.768E+03 -.650E+02 0.274E+02 0.787E+03 0.135E+02 -.508E+01 -.197E+02 -.588E-03 0.144E-02 0.150E-03
-.387E+02 0.305E+02 -.282E+03 0.419E+02 -.350E+02 0.289E+03 -.344E+01 0.442E+01 -.687E+01 -.104E-02 0.361E-02 0.490E-03
-.459E-01 0.336E+02 -.209E+02 0.756E+01 -.424E+02 0.185E+02 -.755E+01 0.838E+01 0.247E+01 0.110E-02 0.760E-03 -.472E-03
0.174E+02 0.158E+02 -.393E+03 -.167E+02 -.164E+02 0.402E+03 -.479E+00 0.612E+00 -.928E+01 0.906E-03 -.264E-02 0.817E-04
-.493E+02 0.942E+02 -.742E+03 0.495E+02 -.103E+03 0.763E+03 -.249E+00 0.901E+01 -.219E+02 0.308E-04 0.338E-02 -.122E-02
-.124E+02 0.154E+02 -.261E+03 0.605E+01 -.138E+02 0.274E+03 0.647E+01 -.175E+01 -.134E+02 0.142E-02 0.177E-03 -.642E-03
-.372E+01 -.253E+02 -.288E+03 0.274E+01 0.331E+02 0.290E+03 0.104E+01 -.764E+01 -.267E+01 -.199E-02 -.348E-02 0.162E-02
-.233E+02 0.428E+02 -.745E+02 0.190E+02 -.653E+02 0.679E+02 0.420E+01 0.224E+02 0.654E+01 0.958E-03 -.140E-03 0.328E-03
0.961E+01 -.828E+02 -.324E+03 -.172E+02 0.885E+02 0.322E+03 0.759E+01 -.551E+01 0.271E+01 0.125E-02 0.262E-03 0.712E-03
-.328E+02 -.694E+02 -.732E+03 0.443E+02 0.770E+02 0.753E+03 -.113E+02 -.752E+01 -.206E+02 -.393E-02 -.124E-02 0.195E-02
0.119E+01 0.999E+01 -.212E+03 -.566E+00 -.113E+02 0.218E+03 -.601E+00 0.125E+01 -.623E+01 0.290E-02 -.511E-04 -.106E-02
0.109E+02 -.662E+02 -.168E+03 -.142E+02 0.677E+02 0.169E+03 0.306E+01 -.135E+01 -.925E+00 -.397E-04 0.593E-03 -.425E-03
-.273E+02 -.606E+02 -.244E+03 0.319E+02 0.702E+02 0.247E+03 -.477E+01 -.965E+01 -.287E+01 -.140E-02 0.669E-03 0.162E-02
-.516E+02 -.106E+03 -.650E+03 0.649E+02 0.115E+03 0.664E+03 -.135E+02 -.893E+01 -.146E+02 -.109E-02 0.781E-05 0.200E-02
-.285E+02 0.651E+02 -.793E+02 0.349E+02 -.845E+02 0.797E+02 -.608E+01 0.190E+02 -.316E+00 -.870E-03 0.572E-03 0.173E-02
0.262E+02 -.358E+01 -.650E+03 -.399E+02 0.335E+01 0.660E+03 0.138E+02 0.237E+00 -.110E+02 0.818E-03 0.345E-02 -.521E-03
-.390E+02 -.600E+02 -.212E+03 0.518E+02 0.663E+02 0.202E+03 -.130E+02 -.626E+01 0.106E+02 -.206E-02 0.119E-02 0.231E-02
-.480E+02 0.267E+02 -.330E+03 0.522E+02 -.277E+02 0.322E+03 -.416E+01 0.102E+01 0.761E+01 0.300E-02 -.560E-03 0.215E-02
-.428E+01 0.110E+01 -.632E+02 -.482E+01 0.171E+02 0.626E+02 0.915E+01 -.181E+02 0.652E+00 0.286E-02 0.259E-04 0.223E-02
-.418E+02 0.710E+02 -.231E+03 0.458E+02 -.830E+02 0.233E+03 -.392E+01 0.120E+02 -.195E+01 -.121E-02 -.109E-02 0.196E-02
0.602E+02 0.720E+02 -.121E+03 -.623E+02 -.780E+02 0.117E+03 0.201E+01 0.589E+01 0.445E+01 0.637E-03 -.149E-02 0.182E-02
-.457E+02 -.198E+02 -.105E+03 0.480E+02 0.744E+01 0.107E+03 -.213E+01 0.124E+02 -.187E+01 -.783E-03 -.715E-03 -.471E-03
-.127E+03 0.156E+01 -.229E+03 0.144E+03 0.224E+01 0.222E+03 -.169E+02 -.361E+01 0.627E+01 0.147E-02 0.239E-02 0.207E-03
0.858E+01 0.503E+02 -.722E+03 -.499E+01 -.517E+02 0.742E+03 -.379E+01 0.156E+01 -.197E+02 -.750E-03 0.535E-02 0.800E-03
0.804E+02 0.146E+02 -.353E+03 -.910E+02 -.141E+02 0.367E+03 0.105E+02 -.379E+00 -.146E+02 0.101E-02 -.505E-04 0.137E-02
0.764E+02 0.685E+02 -.282E+03 -.790E+02 -.766E+02 0.279E+03 0.207E+01 0.789E+01 0.312E+01 0.922E-03 0.107E-02 0.204E-02
0.711E+02 -.485E+02 0.459E+02 -.812E+02 0.535E+02 -.497E+02 0.104E+02 -.500E+01 0.377E+01 0.140E-02 -.485E-03 0.373E-02
0.560E+01 -.105E+02 -.189E+03 0.249E+01 0.224E+02 0.175E+03 -.835E+01 -.120E+02 0.137E+02 -.344E-03 -.147E-02 -.264E-02
0.139E+02 -.280E+01 -.356E+03 -.176E+02 -.712E+01 0.366E+03 0.416E+01 0.100E+02 -.105E+02 0.511E-03 0.537E-03 -.362E-03
0.396E+02 -.277E+02 -.657E+03 -.596E+02 0.379E+02 0.665E+03 0.200E+02 -.104E+02 -.818E+01 0.587E-02 -.278E-02 0.705E-02
-.517E+01 -.572E+02 -.585E+03 0.206E+02 0.595E+02 0.595E+03 -.152E+02 -.225E+01 -.938E+01 0.101E-03 -.242E-02 0.870E-02
0.194E+02 -.869E+01 -.807E+02 -.269E+02 0.181E+02 0.777E+02 0.766E+01 -.945E+01 0.297E+01 0.302E-02 -.905E-03 -.461E-03
0.612E+02 0.410E+02 -.229E+03 -.744E+02 -.401E+02 0.228E+03 0.132E+02 -.960E+00 0.159E+01 0.205E-02 -.692E-04 0.400E-02
0.330E+01 -.490E+02 -.319E+03 0.173E+01 0.563E+02 0.325E+03 -.491E+01 -.734E+01 -.609E+01 0.180E-02 -.243E-02 0.668E-03
0.178E+02 0.321E+02 0.503E+02 -.160E+02 -.387E+02 -.579E+02 -.185E+01 0.690E+01 0.775E+01 -.403E-03 0.540E-02 0.681E-03
-.530E+01 0.104E+03 -.602E+03 -.453E+00 -.126E+03 0.591E+03 0.576E+01 0.227E+02 0.116E+02 -.177E-02 0.209E-02 -.208E-02
0.325E+02 -.226E+02 -.259E+03 -.310E+02 0.238E+02 0.261E+03 -.154E+01 -.114E+01 -.245E+01 -.595E-03 0.990E-04 0.459E-03
-.584E+02 -.810E+01 -.313E+03 0.559E+02 0.737E+01 0.315E+03 0.271E+01 0.745E+00 -.234E+01 -.229E-03 -.173E-03 0.514E-04
0.111E+00 -.149E+02 -.279E+03 0.348E+01 0.140E+02 0.278E+03 -.382E+01 0.958E+00 0.125E+01 0.369E-04 -.314E-03 0.356E-03
0.738E+01 0.320E+02 -.339E+03 -.420E+01 -.313E+02 0.341E+03 -.322E+01 -.573E+00 -.202E+01 -.121E-03 0.151E-03 0.394E-03
0.942E+01 -.476E+02 -.306E+03 -.281E+01 0.463E+02 0.301E+03 -.663E+01 0.139E+01 0.454E+01 -.305E-03 0.752E-04 0.432E-03
0.932E+01 0.150E+01 -.350E+03 -.103E+02 -.478E+00 0.352E+03 0.100E+01 -.952E+00 -.220E+01 -.304E-03 0.283E-03 0.429E-03
-.226E+01 0.243E+02 -.263E+03 0.264E+01 -.213E+02 0.264E+03 -.384E+00 -.278E+01 -.157E+01 -.227E-03 0.289E-03 0.331E-03
-.203E+02 -.282E+02 -.362E+03 0.177E+02 0.241E+02 0.360E+03 0.266E+01 0.414E+01 0.148E+01 -.202E-03 0.342E-03 0.279E-03
0.295E+01 0.543E+01 -.337E+03 -.256E+01 -.420E+01 0.338E+03 -.462E+00 -.114E+01 -.519E+00 0.407E-03 -.324E-03 0.411E-03
0.133E+02 0.728E+02 -.288E+03 -.957E+01 -.726E+02 0.288E+03 -.376E+01 -.235E+00 -.568E+00 0.853E-04 -.288E-03 0.195E-03
-.455E+02 -.647E+02 -.258E+03 0.461E+02 0.611E+02 0.260E+03 -.690E+00 0.354E+01 -.142E+01 0.110E-03 -.254E-03 -.265E-04
-.460E+02 -.273E+01 -.271E+03 0.428E+02 0.223E+01 0.274E+03 0.292E+01 0.540E+00 -.307E+01 -.344E-04 -.356E-03 0.358E-03
-.316E+02 0.366E+02 -.279E+03 0.272E+02 -.398E+02 0.279E+03 0.434E+01 0.335E+01 -.374E+00 0.119E-03 0.505E-03 0.248E-03
0.345E+02 0.209E+02 -.222E+03 -.359E+02 -.188E+02 0.217E+03 0.168E+01 -.194E+01 0.449E+01 -.141E-04 -.371E-03 -.951E-04
0.264E+02 -.364E+02 -.388E+03 -.252E+02 0.399E+02 0.385E+03 -.116E+01 -.320E+01 0.310E+01 -.904E-04 -.537E-04 -.102E-04
0.195E+02 0.541E+01 -.193E+03 -.218E+02 -.223E+01 0.196E+03 0.212E+01 -.326E+01 -.213E+01 -.210E-03 -.845E-04 0.552E-03
-.443E+01 -.198E+02 -.247E+03 0.619E+01 0.210E+02 0.248E+03 -.156E+01 -.147E+01 -.150E+01 0.410E-03 0.103E-03 0.832E-03
-.353E+02 -.155E+02 -.370E+03 0.367E+02 0.118E+02 0.370E+03 -.132E+01 0.351E+01 -.122E+00 0.318E-03 -.758E-04 0.290E-03
0.141E+02 0.151E+02 -.251E+03 -.145E+02 -.130E+02 0.252E+03 0.508E+00 -.180E+01 -.937E+00 0.149E-03 -.118E-03 0.331E-03
0.132E+02 0.264E+02 -.410E+03 -.140E+02 -.216E+02 0.408E+03 0.771E+00 -.450E+01 0.265E+01 0.470E-03 0.114E-03 0.386E-03
-.312E+02 -.263E+02 -.337E+03 0.312E+02 0.229E+02 0.337E+03 -.195E+00 0.344E+01 -.667E+00 -.142E-03 0.271E-03 0.206E-03
0.453E+02 0.457E+02 -.330E+03 -.414E+02 -.472E+02 0.330E+03 -.385E+01 0.149E+01 -.132E+00 -.356E-03 0.220E-03 0.858E-04
-.235E+02 0.422E+02 -.324E+03 0.216E+02 -.417E+02 0.325E+03 0.188E+01 -.822E+00 -.110E+01 -.103E-03 -.335E-03 0.436E-04
0.166E+02 -.165E+02 -.285E+03 -.196E+02 0.182E+02 0.286E+03 0.314E+01 -.169E+01 -.129E+01 0.146E-03 -.407E-04 0.259E-03
-.539E+01 0.774E+00 -.273E+03 0.541E+01 -.798E+00 0.273E+03 -.221E-01 0.235E-01 -.143E+00 -.286E-03 0.241E-03 -.271E-03
0.138E+03 -.961E+01 -.561E+03 -.137E+03 0.957E+01 0.560E+03 -.297E+00 0.158E+00 -.504E+00 -.197E-03 0.336E-03 0.246E-02
-.161E+02 -.720E+02 -.552E+03 0.154E+02 0.743E+02 0.558E+03 -.178E+00 -.287E+01 -.549E+01 0.439E-03 0.191E-02 0.108E-02
-.871E+02 0.412E+02 -.583E+03 0.875E+02 -.420E+02 0.582E+03 0.227E+00 0.137E+00 -.955E-01 -.458E-03 0.277E-03 0.238E-02
0.436E+02 -.298E+02 -.697E+02 -.482E+02 0.328E+02 0.698E+02 0.460E+01 -.301E+01 -.134E+00 -.376E-04 0.519E-04 -.881E-04
0.978E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.513E+01 -.169E+01 -.680E-04 0.615E-04 -.730E-04
-.218E+02 0.166E+01 -.335E+02 0.238E+02 -.180E+01 0.283E+02 -.197E+01 0.142E+00 0.511E+01 -.103E-03 0.786E-04 -.834E-05
0.405E+02 0.617E+02 -.130E+03 -.421E+02 -.670E+02 0.129E+03 0.165E+01 0.520E+01 0.696E+00 0.425E-04 -.733E-04 0.336E-03
0.512E+02 -.374E+02 -.109E+03 -.541E+02 0.402E+02 0.106E+03 0.306E+01 -.292E+01 0.311E+01 -.899E-04 0.164E-03 0.248E-03
0.299E+02 -.188E+02 -.182E+03 -.309E+02 0.206E+02 0.189E+03 0.925E+00 -.148E+01 -.561E+01 0.162E-03 -.468E-04 0.172E-03
-.173E+02 -.800E+02 -.129E+03 0.189E+02 0.866E+02 0.128E+03 -.138E+01 -.582E+01 0.403E+00 0.271E-04 -.293E-04 0.293E-03
0.208E+02 0.884E+01 -.126E+03 -.208E+02 -.102E+02 0.128E+03 0.295E+00 0.110E+01 -.161E+01 -.320E-03 0.188E-03 0.550E-05
-.371E+02 -.221E+02 -.907E+02 0.409E+02 0.243E+02 0.941E+02 -.375E+01 -.225E+01 -.336E+01 -.802E-04 0.496E-04 -.900E-04
-.222E+02 -.382E+02 -.170E+03 0.232E+02 0.424E+02 0.174E+03 -.103E+01 -.378E+01 -.417E+01 -.730E-04 -.851E-04 0.237E-03
0.114E+02 0.595E+02 -.158E+03 -.136E+02 -.641E+02 0.160E+03 0.220E+01 0.446E+01 -.247E+01 -.593E-05 0.751E-04 0.237E-03
-.631E+02 0.203E+02 -.121E+03 0.674E+02 -.216E+02 0.119E+03 -.471E+01 0.141E+01 0.185E+01 0.293E-03 -.639E-04 0.149E-03
-----------------------------------------------------------------------------------------------
0.192E+01 -.287E+02 -.335E+02 0.426E-13 0.995E-13 -.412E-12 -.203E+01 0.287E+02 0.334E+02 0.148E-01 0.145E-01 0.842E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.281360 -0.807678 -0.073084
-2.39143 18.28492 10.79530 -1.200086 -0.140754 0.335060
8.90215 15.88120 8.06106 0.017726 -0.071930 0.031001
0.13751 17.08306 8.06106 0.160214 0.170917 0.042614
-0.53805 18.88584 9.42818 0.449383 -0.483207 0.212033
-1.04031 14.67935 10.79530 0.647490 -1.956419 -0.598927
-1.71587 16.48213 6.69394 0.052166 -0.036696 -0.070284
7.72433 13.47749 10.79530 0.691392 0.061085 0.078489
6.54652 11.07378 8.06106 0.255599 -0.012491 -0.030168
10.25328 12.27563 8.06106 -0.010254 -0.017219 -0.051907
9.57771 14.07842 9.42818 -0.152054 -0.189526 0.422259
9.07546 9.87192 10.79530 -0.121383 -0.012548 -1.133377
8.39990 11.67470 6.69394 0.031005 -0.025765 -0.158466
5.36870 8.67006 10.79530 -0.286625 -0.538255 1.590338
4.19088 6.26635 8.06106 -0.206239 -0.186613 -0.003496
7.89764 7.46821 8.06106 -0.034469 -0.053463 0.036368
7.22208 9.27099 9.42818 0.015744 0.170884 0.496452
6.71982 5.06449 10.79530 -0.238310 -0.070487 -0.854718
6.04426 6.86728 6.69394 -0.044401 0.012417 -0.042527
3.01306 3.86264 10.79530 -0.689923 2.063163 0.877538
1.83524 1.45892 8.06106 -0.244336 -0.176246 0.118600
5.54200 2.66078 8.06106 0.156177 0.155763 0.021720
4.86644 4.46357 9.42818 0.318927 -0.250018 -0.136648
3.68862 2.05985 6.69394 0.055896 -0.084709 -0.103774
3.84427 18.28492 8.06106 0.181480 0.007887 0.017030
6.21756 0.85800 9.42818 -0.407020 0.730086 0.460206
10.59988 0.25707 8.06106 -0.083973 -0.014928 -0.095742
6.37321 17.08306 10.79530 0.224043 0.651937 -0.263897
5.69765 18.88584 6.69394 0.019639 -0.008279 -0.114015
2.66645 15.88120 10.79530 1.416478 1.093437 -0.268574
1.99089 17.68399 6.69394 -0.024198 0.030461 -0.199034
1.48863 13.47749 8.06106 0.197704 -0.217199 -0.055024
0.81307 15.28027 9.42818 -0.392696 0.411818 0.575764
5.19539 14.67935 8.06106 0.089588 -0.008976 -0.018340
4.51983 16.48213 9.42818 -0.320070 -0.156157 -0.006824
4.01758 12.27563 10.79530 0.099317 -0.577040 0.644309
3.34201 14.07842 6.69394 -0.015980 0.036408 -0.151039
0.31082 11.07378 10.79530 -0.924862 1.360328 1.282777
-0.36475 12.87656 6.69394 -0.023291 0.178464 -0.035677
-0.86700 8.67006 8.06106 -0.189744 -0.099474 -0.020146
-1.54256 10.47285 9.42818 -0.066924 -0.042830 0.494078
2.83976 9.87192 8.06106 0.078960 0.177124 0.041918
2.16420 11.67470 9.42818 0.349880 -0.577398 -0.235159
1.66194 7.46821 10.79530 0.492114 -2.908713 -0.666070
0.98638 9.27099 6.69394 0.022986 -0.065760 -0.019469
10.42658 6.26635 10.79530 0.065092 -1.062297 0.464774
9.75102 8.06914 6.69394 -0.019401 0.046631 -0.116701
9.24876 3.86264 8.06106 0.001846 0.140624 0.025102
8.57320 5.66542 9.42818 -0.073779 0.124678 0.543358
0.48412 5.06449 8.06106 -0.090906 -0.099300 0.066440
-0.19144 6.86728 9.42818 -0.271362 0.567216 0.503316
11.77770 2.66078 10.79530 -0.758943 0.410974 -0.139382
11.10214 4.46357 6.69394 0.029216 -0.083205 -0.134336
8.07094 1.45892 10.79530 1.314842 -0.028388 -0.271841
7.39538 3.26171 6.69394 -0.049382 0.087955 -0.186049
9.92432 2.05985 9.42818 -0.075946 -0.421883 0.246280
-0.01814 0.85800 6.69394 -0.015723 0.037769 -0.084309
8.22659 17.68399 9.42818 -0.037759 0.428771 0.188507
7.04877 15.28027 6.69394 -0.033284 -0.012336 -0.109803
5.87095 12.87656 9.42818 -0.665834 0.914200 0.073368
4.69314 10.47285 6.69394 0.018412 0.049152 -0.067296
3.51532 8.06914 9.42818 0.154058 -0.084195 -0.007715
2.33750 5.66542 6.69394 -0.019279 0.048034 -0.141164
1.15968 3.26171 9.42818 0.278965 0.157902 -0.234978
6.81027 16.76294 12.43739 -0.189509 0.028820 -0.034473
8.12939 19.09044 14.18647 -0.134252 -0.190884 -0.403942
8.59571 2.27427 12.25560 -0.213561 -0.098691 -0.070111
10.84026 4.67018 11.53766 -0.036597 -0.338921 0.070283
11.36272 2.36720 12.49818 0.270488 -0.006370 -0.298528
8.13216 7.36321 14.27430 -0.039055 0.122061 -0.398330
9.29518 9.63080 12.43194 0.096410 -0.148046 -0.150560
10.27606 6.89059 12.46873 0.062576 0.162228 -0.347322
7.71388 12.04102 11.84274 -0.130715 -0.062416 -0.091224
8.59264 14.16661 12.47374 -0.033955 0.144513 -0.173488
10.04807 11.87938 14.05118 0.124692 0.076470 -0.121069
9.58029 17.25758 12.11889 0.025122 -0.039796 -0.124265
3.21700 13.27397 12.01029 -0.272810 0.203771 -0.123718
3.77833 15.84330 12.15481 -0.096278 -0.046497 0.260823
5.58080 13.66622 13.59073 -0.182576 0.107468 -0.168208
2.09855 18.26345 11.72152 0.306852 -0.403859 0.060821
6.36309 1.31917 13.51698 0.014345 0.007894 -0.307980
5.01207 18.44250 12.14755 -0.159682 -0.002526 0.199519
4.09668 4.24085 12.37352 -0.017826 -0.060228 0.020750
6.17728 6.34560 11.74582 0.048487 0.110898 0.075504
6.73708 3.99985 12.12930 0.075037 0.012425 -0.012151
4.12788 8.99559 12.10846 -0.056505 -0.069655 0.163689
4.94876 11.37959 11.93052 0.152562 -0.019956 0.085548
6.42697 8.71434 12.41641 0.122977 0.197688 -0.247999
0.12991 5.71050 13.97428 -0.196745 0.136903 -0.290995
1.64175 7.73855 12.51820 -0.055843 0.042235 -0.156480
-0.34864 10.50574 12.42670 -0.465868 -0.213818 -0.027711
0.05642 12.88092 11.31653 0.322594 0.023880 0.066064
2.04850 10.82170 12.18000 -0.257417 -0.094066 -0.080743
-1.33552 15.04920 12.48046 0.413253 0.089545 -0.108920
-0.17725 17.48783 13.58279 -0.006054 -0.161858 0.143619
1.37559 14.78838 13.18217 0.216666 0.069503 0.319686
0.51777 0.53415 11.71083 0.092100 -0.041562 -0.048298
2.15226 2.95633 12.03580 0.016340 -0.010638 0.288061
3.55976 0.70060 12.31648 0.132885 -0.038870 0.097332
2.05102 5.65135 11.32224 -0.079098 0.275743 0.126305
4.60316 9.09287 14.76708 0.014035 0.177927 0.044059
9.89478 3.42416 12.76323 0.037401 0.104258 0.008756
9.51058 8.14561 13.61231 0.177083 0.013021 -0.081608
8.80352 12.56251 13.16998 -0.221786 0.089265 0.185288
8.16760 17.47842 13.59012 -0.041825 0.090688 -0.056111
4.11829 14.39889 13.11369 -0.014913 0.163947 -0.062941
5.11182 16.93662 13.28590 -0.028249 0.073807 -0.103308
3.49350 18.93633 12.92171 -0.006507 0.288173 0.120848
7.20078 2.80908 13.43655 0.103821 0.053080 -0.235574
5.49945 5.00366 13.17639 -0.071112 0.085235 -0.023852
6.66539 7.20020 13.37722 0.015630 -0.074824 -0.108373
5.31713 9.79947 13.31285 -0.075061 0.028620 0.009525
6.16639 12.10971 13.08977 -0.275926 0.035054 -0.138465
1.59149 5.92606 13.10012 -0.020067 0.200534 -0.258803
2.53602 9.24596 12.80644 0.238694 0.124574 -0.062886
0.92548 11.04520 13.69915 0.019993 0.341394 -0.268893
1.42885 13.18386 12.49489 -0.186683 -0.081265 0.118012
0.11107 15.91073 13.08443 0.201599 -0.200608 0.055323
1.15247 18.59443 13.50315 0.054348 -0.145226 -0.014731
1.94255 1.29444 12.62943 0.067512 0.266864 -0.084941
2.87596 3.73135 13.60423 0.002249 0.352816 0.182894
12.17140 1.03270 13.44774 -0.121641 0.016262 -0.005554
10.98071 5.50518 13.47489 0.091153 -0.079149 -0.243341
10.69256 10.33842 13.56316 0.047917 -0.327738 -0.186028
9.47372 15.62443 12.97092 0.164859 0.055478 -0.019568
6.60627 9.21565 22.52776 -0.003070 -0.000024 -0.006404
3.04513 9.53990 16.54205 0.269856 0.114820 -1.086150
4.51670 9.66990 16.10638 -0.878205 -0.563838 0.335404
5.43286 9.06818 17.17683 0.662582 -0.690218 -0.910323
5.68837 9.81539 22.55199 -0.007764 0.005382 0.000618
6.38449 8.19520 22.86197 -0.001427 -0.013228 0.003586
7.00012 9.18803 21.50430 0.005497 -0.001141 -0.009132
2.72087 8.49955 16.40331 0.005857 -0.101998 0.078890
2.40559 10.16398 15.88319 0.175130 -0.110556 0.488784
2.88976 9.81743 17.56973 -0.052112 0.280399 0.724442
4.76307 10.71733 16.02108 0.225518 0.809316 -0.110585
1.57691 9.57388 14.21604 0.254953 -0.263816 0.185551
7.35217 9.66386 23.19457 0.012792 0.006638 0.008850
5.61295 9.79792 17.95862 -0.007111 0.418433 0.320970
4.98766 8.18796 17.65515 -0.026958 -0.197194 -0.085674
6.43370 8.77655 16.77226 -0.493641 0.147749 0.110214
-----------------------------------------------------------------------------------
total drift: -0.094831 0.070549 0.011493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.0659113063 eV
energy without entropy= -785.1496779958 energy(sigma->0) = -785.09383354
d Force = 0.1276690E-05[-0.814E-07, 0.263E-05] d Energy = 0.1337283E-04-0.121E-04
d Force =-0.2292104E+00[-0.229E+00,-0.229E+00] d Ewald =-0.2292105E+00 0.126E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.8576354E-01 (-0.1202441E+02)
number of electron 577.9999619 magnetization
augmentation part 8.5118481 magnetization
free energy = -0.784980143080E+03 energy without entropy= -0.785060228269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.3200059E+00 (-0.3535572E+00)
number of electron 577.9999618 magnetization
augmentation part 8.5411479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
0.7518
free energy = -0.785300149022E+03 energy without entropy= -0.785387233971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1728435E-01 (-0.6813812E-02)
number of electron 577.9999618 magnetization
augmentation part 8.5371200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0491
1.0491 1.0491
free energy = -0.785282864677E+03 energy without entropy= -0.785361637795E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) :-0.1760804E-02 (-0.8369566E-02)
number of electron 577.9999619 magnetization
augmentation part 8.5221537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0400
1.6278 1.0875 0.4046
free energy = -0.785284625481E+03 energy without entropy= -0.785378959856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.1284797E-01 (-0.4538363E-02)
number of electron 577.9999619 magnetization
augmentation part 8.5219965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9800
1.8013 0.9760 0.7659 0.3770
free energy = -0.785271777512E+03 energy without entropy= -0.785354188224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1628058E-03 (-0.1038227E-02)
number of electron 577.9999619 magnetization
augmentation part 8.5105796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
1.9092 0.9077 0.9077 0.8703 0.3641
free energy = -0.785271940317E+03 energy without entropy= -0.785355468261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1638050E-03 (-0.3928248E-03)
number of electron 577.9999619 magnetization
augmentation part 8.5162821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
2.1373 0.9868 0.9868 0.7557 0.7557 0.3721
free energy = -0.785271776512E+03 energy without entropy= -0.785355522493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.5846384E-04 (-0.1086766E-03)
number of electron 577.9999619 magnetization
augmentation part 8.5179149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0067
2.2622 1.0930 1.0930 0.8612 0.8612 0.3702 0.5065
free energy = -0.785271834976E+03 energy without entropy= -0.785355253428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 9) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) : 0.1422342E-04 (-0.1386610E-04)
number of electron 577.9999619 magnetization
augmentation part 8.5177420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.4077 1.3202 1.3202 0.9529 0.9529 0.7866 0.3702 0.4966
free energy = -0.785271820753E+03 energy without entropy= -0.785354934041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 10) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.3114500E-04 (-0.1422122E-04)
number of electron 577.9999619 magnetization
augmentation part 8.5181074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0404
2.4711 1.3061 1.3061 0.8990 0.8990 0.8229 0.8229 0.3701 0.4665
free energy = -0.785271851898E+03 energy without entropy= -0.785355062905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 11) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.1752629E-04 (-0.6585735E-05)
number of electron 577.9999619 magnetization
augmentation part 8.5176197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
2.5092 1.6803 0.8204 0.8204 0.9652 0.9652 0.8737 0.8737 0.3700 0.4727
free energy = -0.785271869424E+03 energy without entropy= -0.785355050469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 12) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.7665549E-05 (-0.1589387E-05)
number of electron 577.9999619 magnetization
augmentation part 8.5176197 magnetization
free energy = -0.785271877090E+03 energy without entropy= -0.785355071614E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5810 2 -92.5054 3 -91.0937 4 -91.0207 5 -91.2609
6 -93.1370 7 -91.1663 8 -92.7553 9 -91.1496 10 -91.0695
11 -91.4327 12 -92.6307 13 -91.1273 14 -93.0272 15 -90.9597
16 -91.0633 17 -91.3881 18 -92.3174 19 -91.1751 20 -92.9186
21 -91.0396 22 -90.9011 23 -91.1017 24 -91.1441 25 -91.0903
26 -91.4916 27 -90.9629 28 -92.7854 29 -91.1591 30 -92.8605
31 -91.0773 32 -91.1550 33 -91.7204 34 -90.9206 35 -91.3486
36 -92.5800 37 -91.1545 38 -92.8162 39 -91.2134 40 -90.9904
41 -91.2944 42 -90.9519 43 -91.1872 44 -92.6650 45 -91.2273
46 -92.7315 47 -91.1436 48 -91.0496 49 -91.2702 50 -91.0380
51 -91.3215 52 -93.1639 53 -91.1621 54 -92.7722 55 -91.0947
56 -91.3112 57 -91.2169 58 -91.2471 59 -91.1873 60 -91.3306
61 -91.2077 62 -91.2576 63 -91.1397 64 -91.2816 65 -79.4464
66 -77.9720 67 -79.5161 68 -79.1667 69 -79.8126 70 -77.4303
71 -79.5036 72 -79.3772 73 -79.4760 74 -79.2305 75 -78.0597
76 -78.8191 77 -79.5697 78 -79.2307 79 -77.9092 80 -78.8102
81 -77.3980 82 -78.1398 83 -78.4918 84 -78.8405 85 -78.9672
86 -78.8222 87 -78.6782 88 -78.5212 89 -77.7097 90 -79.6925
91 -78.7747 92 -78.6334 93 -78.3084 94 -80.2970 95 -78.1552
96 -78.3684 97 -79.4207 98 -79.2744 99 -79.4073 100 -78.3620
101 -78.4628 102 -83.4688 103 -82.7219 104 -83.5359 105 -83.0380
106 -83.5456 107 -82.8849 108 -82.3768 109 -82.6388 110 -82.7279
111 -82.6490 112 -82.7513 113 -82.4859 114 -83.0234 115 -83.4443
116 -82.6368 117 -83.0239 118 -83.4440 119 -82.6324 120 -83.0869
121 -83.0102 122 -83.1005 123 -82.9490 124 -82.6814 125 -83.1343
126 -55.5316 127 -56.3696 128 -57.9010 129 -56.2502 130 -39.0655
131 -39.0484 132 -39.0855 133 -39.7345 134 -39.9727 135 -39.6506
136 -39.8950 137 -39.3667 138 -39.0427 139 -39.5614 140 -39.6387
141 -39.5234
E-fermi : -2.0248 XC(G=0): -3.2160 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.8394 2.00000
3 -23.7060 2.00000
4 -23.6384 2.00000
5 -23.6280 2.00000
6 -23.5406 2.00000
7 -23.4886 2.00000
8 -23.3722 2.00000
9 -23.3215 2.00000
10 -23.2543 2.00000
11 -23.2293 2.00000
12 -23.1876 2.00000
13 -23.0893 2.00000
14 -23.0364 2.00000
15 -22.7965 2.00000
16 -22.7027 2.00000
17 -22.5904 2.00000
18 -22.4013 2.00000
19 -22.2519 2.00000
20 -22.2118 2.00000
21 -22.1499 2.00000
22 -22.1214 2.00000
23 -22.1106 2.00000
24 -21.8590 2.00000
25 -21.8465 2.00000
26 -21.7372 2.00000
27 -21.6757 2.00000
28 -21.5427 2.00000
29 -21.5185 2.00000
30 -21.4155 2.00000
31 -21.4031 2.00000
32 -21.3808 2.00000
33 -21.2881 2.00000
34 -21.2579 2.00000
35 -21.0594 2.00000
36 -20.7846 2.00000
37 -20.7369 2.00000
38 -17.0200 2.00000
39 -14.9023 2.00000
40 -14.4503 2.00000
41 -13.2527 2.00000
42 -13.0620 2.00000
43 -13.0167 2.00000
44 -12.6831 2.00000
45 -12.6344 2.00000
46 -12.5533 2.00000
47 -12.5284 2.00000
48 -12.4981 2.00000
49 -12.4811 2.00000
50 -12.3882 2.00000
51 -12.3058 2.00000
52 -12.2868 2.00000
53 -12.2151 2.00000
54 -12.1437 2.00000
55 -11.9730 2.00000
56 -11.8959 2.00000
57 -11.8113 2.00000
58 -11.7260 2.00000
59 -11.6634 2.00000
60 -11.6256 2.00000
61 -11.5213 2.00000
62 -11.5074 2.00000
63 -11.4379 2.00000
64 -11.3494 2.00000
65 -11.2983 2.00000
66 -11.2561 2.00000
67 -11.2327 2.00000
68 -11.1582 2.00000
69 -11.1248 2.00000
70 -11.0387 2.00000
71 -11.0108 2.00000
72 -10.9887 2.00000
73 -10.9642 2.00000
74 -10.8272 2.00000
75 -10.6916 2.00000
76 -10.6011 2.00000
77 -10.5167 2.00000
78 -10.4799 2.00000
79 -10.4424 2.00000
80 -10.3377 2.00000
81 -10.2873 2.00000
82 -10.2411 2.00000
83 -10.2151 2.00000
84 -10.1762 2.00000
85 -10.1420 2.00000
86 -10.1008 2.00000
87 -10.0066 2.00000
88 -9.9710 2.00000
89 -9.9422 2.00000
90 -9.8749 2.00000
91 -9.8241 2.00000
92 -9.7698 2.00000
93 -9.7487 2.00000
94 -9.7292 2.00000
95 -9.6846 2.00000
96 -9.6105 2.00000
97 -9.6068 2.00000
98 -9.5754 2.00000
99 -9.5563 2.00000
100 -9.5131 2.00000
101 -9.4645 2.00000
102 -9.4343 2.00000
103 -9.3874 2.00000
104 -9.3502 2.00000
105 -9.2569 2.00000
106 -9.2202 2.00000
107 -9.1797 2.00000
108 -9.1639 2.00000
109 -9.1042 2.00000
110 -9.0767 2.00000
111 -9.0515 2.00000
112 -8.9798 2.00000
113 -8.9640 2.00000
114 -8.9158 2.00000
115 -8.8428 2.00000
116 -8.8152 2.00000
117 -8.7972 2.00000
118 -8.7279 2.00000
119 -8.7148 2.00000
120 -8.6494 2.00000
121 -8.6225 2.00000
122 -8.5869 2.00000
123 -8.5410 2.00000
124 -8.5170 2.00000
125 -8.5021 2.00000
126 -8.4792 2.00000
127 -8.4388 2.00000
128 -8.3978 2.00000
129 -8.3829 2.00000
130 -8.3725 2.00000
131 -8.2943 2.00000
132 -8.2865 2.00000
133 -8.2343 2.00000
134 -8.2131 2.00000
135 -8.1654 2.00000
136 -8.1283 2.00000
137 -8.1079 2.00000
138 -8.0615 2.00000
139 -8.0317 2.00000
140 -7.9674 2.00000
141 -7.9567 2.00000
142 -7.9302 2.00000
143 -7.9120 2.00000
144 -7.8833 2.00000
145 -7.8194 2.00000
146 -7.7851 2.00000
147 -7.7590 2.00000
148 -7.7268 2.00000
149 -7.6700 2.00000
150 -7.6330 2.00000
151 -7.5658 2.00000
152 -7.5153 2.00000
153 -7.4666 2.00000
154 -7.4537 2.00000
155 -7.3961 2.00000
156 -7.3525 2.00000
157 -7.3031 2.00000
158 -7.2887 2.00000
159 -7.2531 2.00000
160 -7.2356 2.00000
161 -7.1942 2.00000
162 -7.1714 2.00000
163 -7.1323 2.00000
164 -7.1273 2.00000
165 -7.1161 2.00000
166 -7.0941 2.00000
167 -7.0681 2.00000
168 -7.0299 2.00000
169 -7.0217 2.00000
170 -6.9853 2.00000
171 -6.9670 2.00000
172 -6.9192 2.00000
173 -6.8942 2.00000
174 -6.8712 2.00000
175 -6.8526 2.00000
176 -6.8426 2.00000
177 -6.8316 2.00000
178 -6.8127 2.00000
179 -6.7492 2.00000
180 -6.7251 2.00000
181 -6.6793 2.00000
182 -6.6055 2.00000
183 -6.5722 2.00000
184 -6.5546 2.00000
185 -6.5116 2.00000
186 -6.4991 2.00000
187 -6.4471 2.00000
188 -6.4174 2.00000
189 -6.3956 2.00000
190 -6.3900 2.00000
191 -6.3514 2.00000
192 -6.3146 2.00000
193 -6.2617 2.00000
194 -6.2312 2.00000
195 -6.2153 2.00000
196 -6.1832 2.00000
197 -6.1778 2.00000
198 -6.1123 2.00000
199 -6.0960 2.00000
200 -6.0730 2.00000
201 -6.0505 2.00000
202 -6.0033 2.00000
203 -5.9878 2.00000
204 -5.9803 2.00000
205 -5.9389 2.00000
206 -5.9187 2.00000
207 -5.9068 2.00000
208 -5.8690 2.00000
209 -5.8421 2.00000
210 -5.8029 2.00000
211 -5.7767 2.00000
212 -5.7061 2.00000
213 -5.6688 2.00000
214 -5.6517 2.00000
215 -5.6198 2.00000
216 -5.5712 2.00000
217 -5.5296 2.00000
218 -5.4811 2.00000
219 -5.4011 2.00000
220 -5.3906 2.00000
221 -5.3569 2.00000
222 -5.3234 2.00000
223 -5.2922 2.00000
224 -5.2280 2.00000
225 -5.1801 2.00000
226 -5.1209 2.00000
227 -5.0104 2.00000
228 -5.0036 2.00000
229 -4.8951 2.00000
230 -4.8031 2.00000
231 -4.7503 2.00000
232 -4.7331 2.00000
233 -4.7102 2.00000
234 -4.5631 2.00000
235 -4.5346 2.00000
236 -4.5297 2.00000
237 -4.4634 2.00000
238 -4.4592 2.00000
239 -4.4493 2.00000
240 -4.3938 2.00000
241 -4.3669 2.00000
242 -4.3522 2.00000
243 -4.3182 2.00000
244 -4.2763 2.00000
245 -4.2060 2.00000
246 -4.1723 2.00000
247 -4.1564 2.00000
248 -4.1485 2.00000
249 -4.1001 2.00000
250 -4.0288 2.00000
251 -4.0129 2.00000
252 -3.9137 2.00000
253 -3.8922 2.00000
254 -3.7846 2.00000
255 -3.7222 2.00000
256 -3.7103 2.00000
257 -3.6886 2.00000
258 -3.6773 2.00000
259 -3.5835 2.00000
260 -3.5308 2.00000
261 -3.4008 2.00000
262 -3.3228 2.00000
263 -3.2875 2.00000
264 -3.1835 2.00000
265 -3.0818 2.00000
266 -3.0341 2.00000
267 -3.0025 2.00000
268 -2.8630 2.00000
269 -2.8410 2.00000
270 -2.7775 2.00000
271 -2.7438 2.00000
272 -2.7066 2.00002
273 -2.6777 2.00004
274 -2.6477 2.00010
275 -2.6368 2.00013
276 -2.6074 2.00030
277 -2.5668 2.00086
278 -2.5189 2.00264
279 -2.4408 2.01224
280 -2.4269 2.01546
281 -2.4041 2.02202
282 -2.3990 2.02369
283 -2.3521 2.04275
284 -2.3339 2.05115
285 -2.3096 2.06172
286 -2.1694 1.93527
287 -2.1181 1.70236
288 -2.0779 1.43206
289 -2.0314 1.05571
290 -1.9953 0.75351
291 -1.9708 0.56135
292 -1.9130 0.19863
293 -1.7528 -0.06626
294 -1.6835 -0.03652
295 -1.6381 -0.01971
296 -1.5384 -0.00312
297 -1.4762 -0.00073
298 -1.4092 -0.00012
299 -1.3514 -0.00002
300 -1.2911 -0.00000
301 -1.2760 -0.00000
302 -1.1683 -0.00000
303 -1.1047 -0.00000
304 -1.0578 -0.00000
305 -1.0014 -0.00000
306 -0.9580 -0.00000
307 -0.9191 -0.00000
308 -0.8172 -0.00000
309 -0.7804 -0.00000
310 -0.7475 -0.00000
311 -0.7265 -0.00000
312 -0.6498 -0.00000
313 -0.5929 -0.00000
314 -0.5523 -0.00000
315 -0.4425 -0.00000
316 -0.4177 -0.00000
317 -0.4048 -0.00000
318 -0.3854 -0.00000
319 -0.2964 -0.00000
320 -0.2559 -0.00000
321 -0.2245 -0.00000
322 -0.1604 -0.00000
323 -0.1540 -0.00000
324 -0.0792 -0.00000
325 -0.0419 -0.00000
326 0.0704 -0.00000
327 0.0900 -0.00000
328 0.1157 -0.00000
329 0.1488 -0.00000
330 0.1865 -0.00000
331 0.2775 -0.00000
332 0.2874 -0.00000
333 0.3372 -0.00000
334 0.3715 -0.00000
335 0.3986 -0.00000
336 0.4364 -0.00000
337 0.4738 -0.00000
338 0.5042 -0.00000
339 0.5853 -0.00000
340 0.6187 -0.00000
341 0.6343 -0.00000
342 0.6779 -0.00000
343 0.6901 -0.00000
344 0.7373 -0.00000
345 0.7503 -0.00000
346 0.7855 -0.00000
347 0.8016 -0.00000
348 0.8607 -0.00000
349 0.9291 -0.00000
350 0.9507 -0.00000
351 0.9629 -0.00000
352 0.9856 -0.00000
353 1.0608 -0.00000
354 1.0762 -0.00000
355 1.1031 -0.00000
356 1.1767 -0.00000
357 1.1856 -0.00000
358 1.2575 -0.00000
359 1.2942 -0.00000
360 1.3519 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1988 2.00000
2 -23.8354 2.00000
3 -23.7093 2.00000
4 -23.6445 2.00000
5 -23.6326 2.00000
6 -23.5382 2.00000
7 -23.4842 2.00000
8 -23.3717 2.00000
9 -23.3104 2.00000
10 -23.2575 2.00000
11 -23.2257 2.00000
12 -23.1909 2.00000
13 -23.1025 2.00000
14 -23.0285 2.00000
15 -22.7963 2.00000
16 -22.7018 2.00000
17 -22.5902 2.00000
18 -22.4052 2.00000
19 -22.2471 2.00000
20 -22.2159 2.00000
21 -22.1501 2.00000
22 -22.1200 2.00000
23 -22.1080 2.00000
24 -21.8600 2.00000
25 -21.8467 2.00000
26 -21.7406 2.00000
27 -21.6766 2.00000
28 -21.5384 2.00000
29 -21.5182 2.00000
30 -21.4162 2.00000
31 -21.4030 2.00000
32 -21.3808 2.00000
33 -21.2882 2.00000
34 -21.2579 2.00000
35 -21.0594 2.00000
36 -20.7846 2.00000
37 -20.7369 2.00000
38 -17.0200 2.00000
39 -14.9023 2.00000
40 -14.4503 2.00000
41 -13.1769 2.00000
42 -13.0392 2.00000
43 -12.9505 2.00000
44 -12.8784 2.00000
45 -12.8317 2.00000
46 -12.6511 2.00000
47 -12.5862 2.00000
48 -12.4986 2.00000
49 -12.4199 2.00000
50 -12.3473 2.00000
51 -12.2127 2.00000
52 -12.1477 2.00000
53 -12.0813 2.00000
54 -12.0454 2.00000
55 -11.9729 2.00000
56 -11.8340 2.00000
57 -11.7707 2.00000
58 -11.7422 2.00000
59 -11.6688 2.00000
60 -11.6380 2.00000
61 -11.5573 2.00000
62 -11.5242 2.00000
63 -11.4704 2.00000
64 -11.3907 2.00000
65 -11.3438 2.00000
66 -11.2946 2.00000
67 -11.2621 2.00000
68 -11.2092 2.00000
69 -11.1529 2.00000
70 -11.1298 2.00000
71 -11.0874 2.00000
72 -10.9870 2.00000
73 -10.8115 2.00000
74 -10.6848 2.00000
75 -10.6584 2.00000
76 -10.6021 2.00000
77 -10.5124 2.00000
78 -10.4657 2.00000
79 -10.4134 2.00000
80 -10.3607 2.00000
81 -10.2541 2.00000
82 -10.2435 2.00000
83 -10.1943 2.00000
84 -10.1764 2.00000
85 -10.1499 2.00000
86 -10.0971 2.00000
87 -10.0679 2.00000
88 -9.9843 2.00000
89 -9.9651 2.00000
90 -9.8989 2.00000
91 -9.8670 2.00000
92 -9.8251 2.00000
93 -9.8012 2.00000
94 -9.7404 2.00000
95 -9.7261 2.00000
96 -9.6799 2.00000
97 -9.6169 2.00000
98 -9.5896 2.00000
99 -9.5505 2.00000
100 -9.5032 2.00000
101 -9.4735 2.00000
102 -9.4510 2.00000
103 -9.4022 2.00000
104 -9.3323 2.00000
105 -9.3140 2.00000
106 -9.2419 2.00000
107 -9.1826 2.00000
108 -9.1487 2.00000
109 -9.1170 2.00000
110 -9.0755 2.00000
111 -9.0448 2.00000
112 -9.0164 2.00000
113 -8.9691 2.00000
114 -8.9072 2.00000
115 -8.8749 2.00000
116 -8.8287 2.00000
117 -8.7451 2.00000
118 -8.7117 2.00000
119 -8.6937 2.00000
120 -8.6667 2.00000
121 -8.6032 2.00000
122 -8.5746 2.00000
123 -8.5468 2.00000
124 -8.5057 2.00000
125 -8.4756 2.00000
126 -8.4221 2.00000
127 -8.4031 2.00000
128 -8.3617 2.00000
129 -8.3562 2.00000
130 -8.3028 2.00000
131 -8.2868 2.00000
132 -8.2436 2.00000
133 -8.1611 2.00000
134 -8.1422 2.00000
135 -8.1285 2.00000
136 -8.0915 2.00000
137 -8.0677 2.00000
138 -8.0445 2.00000
139 -7.9968 2.00000
140 -7.9878 2.00000
141 -7.9410 2.00000
142 -7.8960 2.00000
143 -7.8760 2.00000
144 -7.8344 2.00000
145 -7.7873 2.00000
146 -7.7571 2.00000
147 -7.7129 2.00000
148 -7.6808 2.00000
149 -7.6152 2.00000
150 -7.5859 2.00000
151 -7.5535 2.00000
152 -7.5159 2.00000
153 -7.4719 2.00000
154 -7.4391 2.00000
155 -7.4206 2.00000
156 -7.3943 2.00000
157 -7.3371 2.00000
158 -7.3286 2.00000
159 -7.2755 2.00000
160 -7.2531 2.00000
161 -7.2337 2.00000
162 -7.2026 2.00000
163 -7.1849 2.00000
164 -7.1555 2.00000
165 -7.1361 2.00000
166 -7.1031 2.00000
167 -7.0778 2.00000
168 -7.0591 2.00000
169 -7.0326 2.00000
170 -6.9818 2.00000
171 -6.9631 2.00000
172 -6.9273 2.00000
173 -6.8714 2.00000
174 -6.8684 2.00000
175 -6.8563 2.00000
176 -6.8522 2.00000
177 -6.8425 2.00000
178 -6.8010 2.00000
179 -6.7733 2.00000
180 -6.7461 2.00000
181 -6.7290 2.00000
182 -6.6989 2.00000
183 -6.6324 2.00000
184 -6.5885 2.00000
185 -6.5623 2.00000
186 -6.5406 2.00000
187 -6.4730 2.00000
188 -6.4642 2.00000
189 -6.4343 2.00000
190 -6.4140 2.00000
191 -6.3780 2.00000
192 -6.3634 2.00000
193 -6.3356 2.00000
194 -6.2693 2.00000
195 -6.2361 2.00000
196 -6.2058 2.00000
197 -6.1821 2.00000
198 -6.1592 2.00000
199 -6.1026 2.00000
200 -6.0773 2.00000
201 -6.0192 2.00000
202 -6.0022 2.00000
203 -5.9730 2.00000
204 -5.9455 2.00000
205 -5.9290 2.00000
206 -5.9167 2.00000
207 -5.8663 2.00000
208 -5.8515 2.00000
209 -5.8121 2.00000
210 -5.7877 2.00000
211 -5.7209 2.00000
212 -5.6730 2.00000
213 -5.6327 2.00000
214 -5.6056 2.00000
215 -5.5578 2.00000
216 -5.5344 2.00000
217 -5.4832 2.00000
218 -5.4364 2.00000
219 -5.3975 2.00000
220 -5.3688 2.00000
221 -5.3291 2.00000
222 -5.2791 2.00000
223 -5.1913 2.00000
224 -5.1776 2.00000
225 -5.1351 2.00000
226 -5.0994 2.00000
227 -5.0614 2.00000
228 -5.0124 2.00000
229 -4.9780 2.00000
230 -4.9304 2.00000
231 -4.8715 2.00000
232 -4.8288 2.00000
233 -4.8213 2.00000
234 -4.7019 2.00000
235 -4.6755 2.00000
236 -4.6627 2.00000
237 -4.6087 2.00000
238 -4.5756 2.00000
239 -4.5129 2.00000
240 -4.4869 2.00000
241 -4.4235 2.00000
242 -4.3518 2.00000
243 -4.2797 2.00000
244 -4.2116 2.00000
245 -4.1391 2.00000
246 -4.1120 2.00000
247 -4.0070 2.00000
248 -3.9890 2.00000
249 -3.9603 2.00000
250 -3.9113 2.00000
251 -3.8585 2.00000
252 -3.8326 2.00000
253 -3.8039 2.00000
254 -3.7581 2.00000
255 -3.7030 2.00000
256 -3.6531 2.00000
257 -3.6072 2.00000
258 -3.5561 2.00000
259 -3.4882 2.00000
260 -3.4515 2.00000
261 -3.4087 2.00000
262 -3.3618 2.00000
263 -3.2904 2.00000
264 -3.2280 2.00000
265 -3.2011 2.00000
266 -3.0800 2.00000
267 -2.9425 2.00000
268 -2.9152 2.00000
269 -2.8972 2.00000
270 -2.8489 2.00000
271 -2.8151 2.00000
272 -2.7522 2.00000
273 -2.7100 2.00001
274 -2.6350 2.00014
275 -2.6028 2.00034
276 -2.5625 2.00096
277 -2.5030 2.00372
278 -2.4900 2.00486
279 -2.4703 2.00716
280 -2.4340 2.01374
281 -2.3911 2.02649
282 -2.3363 2.05004
283 -2.3084 2.06220
284 -2.2584 2.06984
285 -2.2231 2.04850
286 -2.1972 2.00851
287 -2.1767 1.95796
288 -2.1297 1.76672
289 -2.0714 1.38298
290 -1.9914 0.72196
291 -1.9042 0.15750
292 -1.8294 -0.04516
293 -1.7846 -0.07073
294 -1.7514 -0.06580
295 -1.6752 -0.03302
296 -1.6040 -0.01127
297 -1.5602 -0.00492
298 -1.4523 -0.00039
299 -1.4195 -0.00016
300 -1.3555 -0.00002
301 -1.2963 -0.00000
302 -1.2123 -0.00000
303 -1.1566 -0.00000
304 -1.0592 -0.00000
305 -0.9996 -0.00000
306 -0.9557 -0.00000
307 -0.8632 -0.00000
308 -0.8345 -0.00000
309 -0.7833 -0.00000
310 -0.7512 -0.00000
311 -0.6970 -0.00000
312 -0.6332 -0.00000
313 -0.5346 -0.00000
314 -0.5250 -0.00000
315 -0.4714 -0.00000
316 -0.4231 -0.00000
317 -0.3394 -0.00000
318 -0.2907 -0.00000
319 -0.2637 -0.00000
320 -0.2155 -0.00000
321 -0.1497 -0.00000
322 -0.1106 -0.00000
323 -0.0812 -0.00000
324 -0.0417 -0.00000
325 -0.0029 -0.00000
326 0.0568 -0.00000
327 0.0899 -0.00000
328 0.1075 -0.00000
329 0.1602 -0.00000
330 0.1943 -0.00000
331 0.2303 -0.00000
332 0.2777 -0.00000
333 0.3135 -0.00000
334 0.3554 -0.00000
335 0.4152 -0.00000
336 0.4550 -0.00000
337 0.4849 -0.00000
338 0.5160 -0.00000
339 0.5586 -0.00000
340 0.6152 -0.00000
341 0.6394 -0.00000
342 0.6846 -0.00000
343 0.7090 -0.00000
344 0.7726 -0.00000
345 0.7865 -0.00000
346 0.8116 -0.00000
347 0.8559 -0.00000
348 0.9262 -0.00000
349 0.9567 -0.00000
350 0.9982 -0.00000
351 1.0197 -0.00000
352 1.0276 -0.00000
353 1.0735 -0.00000
354 1.1069 -0.00000
355 1.1194 -0.00000
356 1.1498 -0.00000
357 1.2031 -0.00000
358 1.2277 -0.00000
359 1.2558 -0.00000
360 1.2926 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1990 2.00000
2 -23.8394 2.00000
3 -23.7056 2.00000
4 -23.6413 2.00000
5 -23.6262 2.00000
6 -23.5396 2.00000
7 -23.4881 2.00000
8 -23.3709 2.00000
9 -23.3228 2.00000
10 -23.2653 2.00000
11 -23.2158 2.00000
12 -23.1890 2.00000
13 -23.0952 2.00000
14 -23.0320 2.00000
15 -22.7967 2.00000
16 -22.7030 2.00000
17 -22.5905 2.00000
18 -22.4017 2.00000
19 -22.2492 2.00000
20 -22.2139 2.00000
21 -22.1500 2.00000
22 -22.1245 2.00000
23 -22.1074 2.00000
24 -21.8585 2.00000
25 -21.8471 2.00000
26 -21.7372 2.00000
27 -21.6757 2.00000
28 -21.5427 2.00000
29 -21.5184 2.00000
30 -21.4154 2.00000
31 -21.4031 2.00000
32 -21.3808 2.00000
33 -21.2881 2.00000
34 -21.2579 2.00000
35 -21.0594 2.00000
36 -20.7846 2.00000
37 -20.7369 2.00000
38 -17.0200 2.00000
39 -14.9023 2.00000
40 -14.4503 2.00000
41 -13.2388 2.00000
42 -13.1267 2.00000
43 -12.9421 2.00000
44 -12.7406 2.00000
45 -12.5994 2.00000
46 -12.5588 2.00000
47 -12.5275 2.00000
48 -12.4963 2.00000
49 -12.4502 2.00000
50 -12.3949 2.00000
51 -12.3199 2.00000
52 -12.3001 2.00000
53 -12.2542 2.00000
54 -12.1301 2.00000
55 -11.9471 2.00000
56 -11.8189 2.00000
57 -11.8047 2.00000
58 -11.7348 2.00000
59 -11.6784 2.00000
60 -11.6359 2.00000
61 -11.6057 2.00000
62 -11.4857 2.00000
63 -11.4289 2.00000
64 -11.3564 2.00000
65 -11.3095 2.00000
66 -11.2955 2.00000
67 -11.2039 2.00000
68 -11.1905 2.00000
69 -11.1235 2.00000
70 -11.0873 2.00000
71 -11.0255 2.00000
72 -10.9440 2.00000
73 -10.8955 2.00000
74 -10.7212 2.00000
75 -10.6691 2.00000
76 -10.6022 2.00000
77 -10.5063 2.00000
78 -10.4944 2.00000
79 -10.4504 2.00000
80 -10.3722 2.00000
81 -10.2997 2.00000
82 -10.2695 2.00000
83 -10.2170 2.00000
84 -10.1817 2.00000
85 -10.1684 2.00000
86 -10.0900 2.00000
87 -10.0344 2.00000
88 -10.0006 2.00000
89 -9.9471 2.00000
90 -9.8948 2.00000
91 -9.8379 2.00000
92 -9.7667 2.00000
93 -9.7409 2.00000
94 -9.7184 2.00000
95 -9.6943 2.00000
96 -9.6211 2.00000
97 -9.5977 2.00000
98 -9.5859 2.00000
99 -9.5137 2.00000
100 -9.4967 2.00000
101 -9.4638 2.00000
102 -9.4064 2.00000
103 -9.3847 2.00000
104 -9.3347 2.00000
105 -9.2989 2.00000
106 -9.1834 2.00000
107 -9.1574 2.00000
108 -9.1324 2.00000
109 -9.1113 2.00000
110 -9.0795 2.00000
111 -9.0304 2.00000
112 -8.9988 2.00000
113 -8.9760 2.00000
114 -8.9316 2.00000
115 -8.8453 2.00000
116 -8.8143 2.00000
117 -8.7976 2.00000
118 -8.7185 2.00000
119 -8.6951 2.00000
120 -8.6493 2.00000
121 -8.6148 2.00000
122 -8.5739 2.00000
123 -8.5633 2.00000
124 -8.5250 2.00000
125 -8.5044 2.00000
126 -8.4673 2.00000
127 -8.4503 2.00000
128 -8.4127 2.00000
129 -8.3972 2.00000
130 -8.3752 2.00000
131 -8.3105 2.00000
132 -8.2890 2.00000
133 -8.2387 2.00000
134 -8.2185 2.00000
135 -8.1660 2.00000
136 -8.1156 2.00000
137 -8.1037 2.00000
138 -8.0777 2.00000
139 -8.0143 2.00000
140 -8.0035 2.00000
141 -7.9762 2.00000
142 -7.9514 2.00000
143 -7.8832 2.00000
144 -7.8549 2.00000
145 -7.8136 2.00000
146 -7.7688 2.00000
147 -7.7438 2.00000
148 -7.7070 2.00000
149 -7.6678 2.00000
150 -7.6279 2.00000
151 -7.5939 2.00000
152 -7.5379 2.00000
153 -7.4722 2.00000
154 -7.4376 2.00000
155 -7.3984 2.00000
156 -7.3499 2.00000
157 -7.3046 2.00000
158 -7.2722 2.00000
159 -7.2546 2.00000
160 -7.2112 2.00000
161 -7.1885 2.00000
162 -7.1707 2.00000
163 -7.1548 2.00000
164 -7.1285 2.00000
165 -7.1201 2.00000
166 -7.0833 2.00000
167 -7.0698 2.00000
168 -7.0339 2.00000
169 -7.0187 2.00000
170 -6.9756 2.00000
171 -6.9583 2.00000
172 -6.9174 2.00000
173 -6.8942 2.00000
174 -6.8711 2.00000
175 -6.8525 2.00000
176 -6.8426 2.00000
177 -6.8360 2.00000
178 -6.7867 2.00000
179 -6.7517 2.00000
180 -6.7194 2.00000
181 -6.6774 2.00000
182 -6.6378 2.00000
183 -6.5825 2.00000
184 -6.5533 2.00000
185 -6.5373 2.00000
186 -6.5034 2.00000
187 -6.4862 2.00000
188 -6.4391 2.00000
189 -6.3980 2.00000
190 -6.3697 2.00000
191 -6.3471 2.00000
192 -6.3044 2.00000
193 -6.2782 2.00000
194 -6.2390 2.00000
195 -6.2164 2.00000
196 -6.2010 2.00000
197 -6.1699 2.00000
198 -6.1306 2.00000
199 -6.0980 2.00000
200 -6.0750 2.00000
201 -6.0497 2.00000
202 -6.0215 2.00000
203 -5.9913 2.00000
204 -5.9775 2.00000
205 -5.9414 2.00000
206 -5.9288 2.00000
207 -5.8958 2.00000
208 -5.8785 2.00000
209 -5.8391 2.00000
210 -5.7979 2.00000
211 -5.7659 2.00000
212 -5.6947 2.00000
213 -5.6658 2.00000
214 -5.6287 2.00000
215 -5.6189 2.00000
216 -5.5973 2.00000
217 -5.5343 2.00000
218 -5.5216 2.00000
219 -5.4360 2.00000
220 -5.3913 2.00000
221 -5.3663 2.00000
222 -5.3489 2.00000
223 -5.2004 2.00000
224 -5.1694 2.00000
225 -5.0860 2.00000
226 -5.0423 2.00000
227 -4.9786 2.00000
228 -4.8779 2.00000
229 -4.8541 2.00000
230 -4.7711 2.00000
231 -4.7246 2.00000
232 -4.7123 2.00000
233 -4.6790 2.00000
234 -4.6436 2.00000
235 -4.5633 2.00000
236 -4.5416 2.00000
237 -4.5102 2.00000
238 -4.4963 2.00000
239 -4.4612 2.00000
240 -4.4413 2.00000
241 -4.3989 2.00000
242 -4.3569 2.00000
243 -4.3500 2.00000
244 -4.2772 2.00000
245 -4.2580 2.00000
246 -4.2266 2.00000
247 -4.1639 2.00000
248 -4.1500 2.00000
249 -4.1260 2.00000
250 -4.0850 2.00000
251 -4.0409 2.00000
252 -3.9927 2.00000
253 -3.9498 2.00000
254 -3.8714 2.00000
255 -3.7143 2.00000
256 -3.6936 2.00000
257 -3.6073 2.00000
258 -3.5484 2.00000
259 -3.4862 2.00000
260 -3.4777 2.00000
261 -3.4135 2.00000
262 -3.3281 2.00000
263 -3.2816 2.00000
264 -3.2209 2.00000
265 -3.1816 2.00000
266 -3.0023 2.00000
267 -2.9241 2.00000
268 -2.8779 2.00000
269 -2.8207 2.00000
270 -2.7715 2.00000
271 -2.7488 2.00000
272 -2.6945 2.00002
273 -2.6705 2.00005
274 -2.6397 2.00012
275 -2.5933 2.00044
276 -2.5798 2.00062
277 -2.5290 2.00211
278 -2.5042 2.00363
279 -2.4790 2.00606
280 -2.4714 2.00702
281 -2.4264 2.01558
282 -2.4145 2.01881
283 -2.3651 2.03697
284 -2.3386 2.04902
285 -2.3138 2.06002
286 -2.2895 2.06830
287 -2.2741 2.07077
288 -2.1651 1.92078
289 -2.1096 1.65099
290 -1.8713 0.03745
291 -1.8075 -0.06386
292 -1.7277 -0.05659
293 -1.7130 -0.04994
294 -1.6490 -0.02318
295 -1.5905 -0.00884
296 -1.5206 -0.00211
297 -1.4943 -0.00114
298 -1.3906 -0.00007
299 -1.3784 -0.00005
300 -1.3278 -0.00001
301 -1.2102 -0.00000
302 -1.1762 -0.00000
303 -1.1244 -0.00000
304 -1.0311 -0.00000
305 -1.0045 -0.00000
306 -0.9147 -0.00000
307 -0.8998 -0.00000
308 -0.8609 -0.00000
309 -0.8024 -0.00000
310 -0.7785 -0.00000
311 -0.7165 -0.00000
312 -0.6612 -0.00000
313 -0.6227 -0.00000
314 -0.5632 -0.00000
315 -0.5186 -0.00000
316 -0.4510 -0.00000
317 -0.4208 -0.00000
318 -0.3586 -0.00000
319 -0.3188 -0.00000
320 -0.2747 -0.00000
321 -0.2030 -0.00000
322 -0.1712 -0.00000
323 -0.0787 -0.00000
324 -0.0596 -0.00000
325 -0.0280 -0.00000
326 0.0060 -0.00000
327 0.0994 -0.00000
328 0.1463 -0.00000
329 0.1957 -0.00000
330 0.2088 -0.00000
331 0.2649 -0.00000
332 0.2842 -0.00000
333 0.3235 -0.00000
334 0.3466 -0.00000
335 0.3685 -0.00000
336 0.3909 -0.00000
337 0.4290 -0.00000
338 0.4705 -0.00000
339 0.5463 -0.00000
340 0.5552 -0.00000
341 0.6077 -0.00000
342 0.6431 -0.00000
343 0.6701 -0.00000
344 0.7255 -0.00000
345 0.7576 -0.00000
346 0.8260 -0.00000
347 0.8592 -0.00000
348 0.8858 -0.00000
349 0.9563 -0.00000
350 0.9655 -0.00000
351 1.0214 -0.00000
352 1.0456 -0.00000
353 1.0845 -0.00000
354 1.1130 -0.00000
355 1.1286 -0.00000
356 1.1841 -0.00000
357 1.2066 -0.00000
358 1.2436 -0.00000
359 1.2863 -0.00000
360 1.2996 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1988 2.00000
2 -23.8354 2.00000
3 -23.7084 2.00000
4 -23.6468 2.00000
5 -23.6323 2.00000
6 -23.5373 2.00000
7 -23.4823 2.00000
8 -23.3702 2.00000
9 -23.3146 2.00000
10 -23.2646 2.00000
11 -23.2137 2.00000
12 -23.1931 2.00000
13 -23.1060 2.00000
14 -23.0259 2.00000
15 -22.7966 2.00000
16 -22.7020 2.00000
17 -22.5903 2.00000
18 -22.4053 2.00000
19 -22.2461 2.00000
20 -22.2163 2.00000
21 -22.1510 2.00000
22 -22.1220 2.00000
23 -22.1055 2.00000
24 -21.8595 2.00000
25 -21.8472 2.00000
26 -21.7405 2.00000
27 -21.6766 2.00000
28 -21.5384 2.00000
29 -21.5181 2.00000
30 -21.4162 2.00000
31 -21.4030 2.00000
32 -21.3808 2.00000
33 -21.2882 2.00000
34 -21.2579 2.00000
35 -21.0594 2.00000
36 -20.7846 2.00000
37 -20.7369 2.00000
38 -17.0200 2.00000
39 -14.9023 2.00000
40 -14.4503 2.00000
41 -13.1638 2.00000
42 -13.0698 2.00000
43 -12.9513 2.00000
44 -12.8842 2.00000
45 -12.7561 2.00000
46 -12.6978 2.00000
47 -12.6145 2.00000
48 -12.5025 2.00000
49 -12.4042 2.00000
50 -12.3280 2.00000
51 -12.2021 2.00000
52 -12.1631 2.00000
53 -12.0974 2.00000
54 -12.0040 2.00000
55 -11.9699 2.00000
56 -11.8501 2.00000
57 -11.7890 2.00000
58 -11.7032 2.00000
59 -11.6810 2.00000
60 -11.6360 2.00000
61 -11.5653 2.00000
62 -11.5476 2.00000
63 -11.4851 2.00000
64 -11.4344 2.00000
65 -11.3690 2.00000
66 -11.3536 2.00000
67 -11.2205 2.00000
68 -11.1792 2.00000
69 -11.1540 2.00000
70 -11.1021 2.00000
71 -10.9810 2.00000
72 -10.8959 2.00000
73 -10.8610 2.00000
74 -10.7785 2.00000
75 -10.6325 2.00000
76 -10.6008 2.00000
77 -10.5114 2.00000
78 -10.4638 2.00000
79 -10.4221 2.00000
80 -10.3474 2.00000
81 -10.2800 2.00000
82 -10.2565 2.00000
83 -10.2233 2.00000
84 -10.1700 2.00000
85 -10.1344 2.00000
86 -10.1134 2.00000
87 -10.0730 2.00000
88 -10.0151 2.00000
89 -9.9543 2.00000
90 -9.9229 2.00000
91 -9.8739 2.00000
92 -9.8046 2.00000
93 -9.7824 2.00000
94 -9.7410 2.00000
95 -9.7128 2.00000
96 -9.6861 2.00000
97 -9.6006 2.00000
98 -9.5882 2.00000
99 -9.5506 2.00000
100 -9.5204 2.00000
101 -9.4600 2.00000
102 -9.4172 2.00000
103 -9.3949 2.00000
104 -9.3701 2.00000
105 -9.3093 2.00000
106 -9.2281 2.00000
107 -9.1801 2.00000
108 -9.1549 2.00000
109 -9.1113 2.00000
110 -9.0663 2.00000
111 -9.0444 2.00000
112 -9.0072 2.00000
113 -8.9534 2.00000
114 -8.9394 2.00000
115 -8.8744 2.00000
116 -8.8261 2.00000
117 -8.7347 2.00000
118 -8.7295 2.00000
119 -8.6941 2.00000
120 -8.6224 2.00000
121 -8.6096 2.00000
122 -8.5704 2.00000
123 -8.5399 2.00000
124 -8.4948 2.00000
125 -8.4808 2.00000
126 -8.4331 2.00000
127 -8.4035 2.00000
128 -8.3827 2.00000
129 -8.3559 2.00000
130 -8.3134 2.00000
131 -8.2882 2.00000
132 -8.2600 2.00000
133 -8.1929 2.00000
134 -8.1486 2.00000
135 -8.1288 2.00000
136 -8.0938 2.00000
137 -8.0640 2.00000
138 -8.0388 2.00000
139 -7.9990 2.00000
140 -7.9652 2.00000
141 -7.9367 2.00000
142 -7.9062 2.00000
143 -7.8753 2.00000
144 -7.8201 2.00000
145 -7.7828 2.00000
146 -7.7567 2.00000
147 -7.6975 2.00000
148 -7.6691 2.00000
149 -7.6137 2.00000
150 -7.5900 2.00000
151 -7.5514 2.00000
152 -7.5108 2.00000
153 -7.4793 2.00000
154 -7.4445 2.00000
155 -7.4224 2.00000
156 -7.3902 2.00000
157 -7.3524 2.00000
158 -7.3227 2.00000
159 -7.2693 2.00000
160 -7.2648 2.00000
161 -7.2466 2.00000
162 -7.2120 2.00000
163 -7.1676 2.00000
164 -7.1584 2.00000
165 -7.1227 2.00000
166 -7.0909 2.00000
167 -7.0742 2.00000
168 -7.0417 2.00000
169 -7.0164 2.00000
170 -6.9801 2.00000
171 -6.9557 2.00000
172 -6.9369 2.00000
173 -6.8821 2.00000
174 -6.8713 2.00000
175 -6.8595 2.00000
176 -6.8524 2.00000
177 -6.8425 2.00000
178 -6.7995 2.00000
179 -6.7784 2.00000
180 -6.7618 2.00000
181 -6.7318 2.00000
182 -6.7032 2.00000
183 -6.6502 2.00000
184 -6.6358 2.00000
185 -6.5738 2.00000
186 -6.5161 2.00000
187 -6.4939 2.00000
188 -6.4673 2.00000
189 -6.4306 2.00000
190 -6.4178 2.00000
191 -6.3805 2.00000
192 -6.3530 2.00000
193 -6.3004 2.00000
194 -6.2766 2.00000
195 -6.2449 2.00000
196 -6.2054 2.00000
197 -6.1759 2.00000
198 -6.1390 2.00000
199 -6.1078 2.00000
200 -6.0885 2.00000
201 -6.0440 2.00000
202 -6.0019 2.00000
203 -5.9810 2.00000
204 -5.9458 2.00000
205 -5.9273 2.00000
206 -5.9038 2.00000
207 -5.8746 2.00000
208 -5.8461 2.00000
209 -5.8082 2.00000
210 -5.7861 2.00000
211 -5.7403 2.00000
212 -5.7052 2.00000
213 -5.6447 2.00000
214 -5.6219 2.00000
215 -5.5579 2.00000
216 -5.5251 2.00000
217 -5.5049 2.00000
218 -5.4395 2.00000
219 -5.4010 2.00000
220 -5.3737 2.00000
221 -5.2998 2.00000
222 -5.2225 2.00000
223 -5.1863 2.00000
224 -5.1536 2.00000
225 -5.1225 2.00000
226 -5.1148 2.00000
227 -5.0176 2.00000
228 -4.9782 2.00000
229 -4.9448 2.00000
230 -4.8916 2.00000
231 -4.8270 2.00000
232 -4.7872 2.00000
233 -4.7723 2.00000
234 -4.7417 2.00000
235 -4.6859 2.00000
236 -4.6311 2.00000
237 -4.5863 2.00000
238 -4.5512 2.00000
239 -4.5194 2.00000
240 -4.4157 2.00000
241 -4.3862 2.00000
242 -4.3653 2.00000
243 -4.3374 2.00000
244 -4.2498 2.00000
245 -4.1966 2.00000
246 -4.1700 2.00000
247 -4.1255 2.00000
248 -4.0851 2.00000
249 -4.0373 2.00000
250 -3.9814 2.00000
251 -3.9375 2.00000
252 -3.8840 2.00000
253 -3.8245 2.00000
254 -3.7224 2.00000
255 -3.6750 2.00000
256 -3.6217 2.00000
257 -3.5817 2.00000
258 -3.5144 2.00000
259 -3.4637 2.00000
260 -3.4038 2.00000
261 -3.3585 2.00000
262 -3.3274 2.00000
263 -3.2515 2.00000
264 -3.2344 2.00000
265 -3.1991 2.00000
266 -3.0753 2.00000
267 -2.9809 2.00000
268 -2.9567 2.00000
269 -2.9000 2.00000
270 -2.8474 2.00000
271 -2.7718 2.00000
272 -2.6932 2.00002
273 -2.6850 2.00003
274 -2.6485 2.00009
275 -2.6126 2.00026
276 -2.5453 2.00145
277 -2.5306 2.00203
278 -2.5044 2.00361
279 -2.4604 2.00863
280 -2.4502 2.01037
281 -2.3956 2.02488
282 -2.3506 2.04346
283 -2.3243 2.05552
284 -2.3164 2.05896
285 -2.2541 2.06883
286 -2.1946 2.00312
287 -2.1659 1.92366
288 -2.0946 1.55275
289 -2.0609 1.30027
290 -2.0317 1.05836
291 -1.9832 0.65647
292 -1.8078 -0.06371
293 -1.7771 -0.07086
294 -1.6923 -0.04044
295 -1.6398 -0.02023
296 -1.5442 -0.00353
297 -1.4663 -0.00057
298 -1.3894 -0.00007
299 -1.3498 -0.00002
300 -1.3219 -0.00001
301 -1.3029 -0.00000
302 -1.2295 -0.00000
303 -1.1818 -0.00000
304 -1.0560 -0.00000
305 -1.0339 -0.00000
306 -0.9755 -0.00000
307 -0.8940 -0.00000
308 -0.8349 -0.00000
309 -0.7794 -0.00000
310 -0.7537 -0.00000
311 -0.6996 -0.00000
312 -0.6252 -0.00000
313 -0.5576 -0.00000
314 -0.5284 -0.00000
315 -0.4643 -0.00000
316 -0.4306 -0.00000
317 -0.3923 -0.00000
318 -0.3249 -0.00000
319 -0.2757 -0.00000
320 -0.2172 -0.00000
321 -0.2153 -0.00000
322 -0.1209 -0.00000
323 -0.0906 -0.00000
324 -0.0441 -0.00000
325 0.0406 -0.00000
326 0.0643 -0.00000
327 0.0990 -0.00000
328 0.1460 -0.00000
329 0.1914 -0.00000
330 0.2179 -0.00000
331 0.2760 -0.00000
332 0.3234 -0.00000
333 0.3588 -0.00000
334 0.4071 -0.00000
335 0.4460 -0.00000
336 0.4648 -0.00000
337 0.5063 -0.00000
338 0.5188 -0.00000
339 0.5478 -0.00000
340 0.5898 -0.00000
341 0.6177 -0.00000
342 0.6458 -0.00000
343 0.6777 -0.00000
344 0.7194 -0.00000
345 0.7275 -0.00000
346 0.7741 -0.00000
347 0.8246 -0.00000
348 0.8510 -0.00000
349 0.8804 -0.00000
350 0.9295 -0.00000
351 0.9768 -0.00000
352 0.9864 -0.00000
353 1.0175 -0.00000
354 1.0411 -0.00000
355 1.0822 -0.00000
356 1.1491 -0.00000
357 1.1721 -0.00000
358 1.2240 -0.00000
359 1.2513 -0.00000
360 1.2730 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1988 2.00000
2 -23.8354 2.00000
3 -23.7083 2.00000
4 -23.6487 2.00000
5 -23.6303 2.00000
6 -23.5373 2.00000
7 -23.4832 2.00000
8 -23.3705 2.00000
9 -23.3136 2.00000
10 -23.2625 2.00000
11 -23.2164 2.00000
12 -23.1928 2.00000
13 -23.1074 2.00000
14 -23.0244 2.00000
15 -22.7969 2.00000
16 -22.7019 2.00000
17 -22.5903 2.00000
18 -22.4050 2.00000
19 -22.2485 2.00000
20 -22.2139 2.00000
21 -22.1501 2.00000
22 -22.1241 2.00000
23 -22.1046 2.00000
24 -21.8595 2.00000
25 -21.8472 2.00000
26 -21.7405 2.00000
27 -21.6766 2.00000
28 -21.5385 2.00000
29 -21.5181 2.00000
30 -21.4162 2.00000
31 -21.4030 2.00000
32 -21.3808 2.00000
33 -21.2882 2.00000
34 -21.2580 2.00000
35 -21.0594 2.00000
36 -20.7846 2.00000
37 -20.7369 2.00000
38 -17.0200 2.00000
39 -14.9023 2.00000
40 -14.4503 2.00000
41 -13.1769 2.00000
42 -13.0228 2.00000
43 -12.9594 2.00000
44 -12.9053 2.00000
45 -12.8243 2.00000
46 -12.6643 2.00000
47 -12.5279 2.00000
48 -12.5163 2.00000
49 -12.4139 2.00000
50 -12.3547 2.00000
51 -12.2482 2.00000
52 -12.1616 2.00000
53 -12.0618 2.00000
54 -12.0056 2.00000
55 -11.9226 2.00000
56 -11.8628 2.00000
57 -11.8172 2.00000
58 -11.7452 2.00000
59 -11.6752 2.00000
60 -11.6426 2.00000
61 -11.5709 2.00000
62 -11.5268 2.00000
63 -11.4380 2.00000
64 -11.3971 2.00000
65 -11.3688 2.00000
66 -11.3439 2.00000
67 -11.2383 2.00000
68 -11.2251 2.00000
69 -11.1955 2.00000
70 -11.1161 2.00000
71 -11.0356 2.00000
72 -10.9008 2.00000
73 -10.7137 2.00000
74 -10.6992 2.00000
75 -10.6286 2.00000
76 -10.5783 2.00000
77 -10.5545 2.00000
78 -10.4846 2.00000
79 -10.4383 2.00000
80 -10.3887 2.00000
81 -10.3249 2.00000
82 -10.2758 2.00000
83 -10.2257 2.00000
84 -10.1781 2.00000
85 -10.1603 2.00000
86 -10.1232 2.00000
87 -10.0580 2.00000
88 -10.0236 2.00000
89 -9.9587 2.00000
90 -9.8963 2.00000
91 -9.8570 2.00000
92 -9.8205 2.00000
93 -9.7394 2.00000
94 -9.7232 2.00000
95 -9.7113 2.00000
96 -9.6545 2.00000
97 -9.6260 2.00000
98 -9.5703 2.00000
99 -9.5485 2.00000
100 -9.4925 2.00000
101 -9.4784 2.00000
102 -9.4356 2.00000
103 -9.4033 2.00000
104 -9.3565 2.00000
105 -9.2816 2.00000
106 -9.2262 2.00000
107 -9.2017 2.00000
108 -9.1682 2.00000
109 -9.1172 2.00000
110 -9.0794 2.00000
111 -9.0586 2.00000
112 -9.0090 2.00000
113 -8.9729 2.00000
114 -8.9070 2.00000
115 -8.8465 2.00000
116 -8.8151 2.00000
117 -8.7650 2.00000
118 -8.7243 2.00000
119 -8.7098 2.00000
120 -8.6457 2.00000
121 -8.6202 2.00000
122 -8.5776 2.00000
123 -8.5474 2.00000
124 -8.4986 2.00000
125 -8.4794 2.00000
126 -8.4272 2.00000
127 -8.3978 2.00000
128 -8.3747 2.00000
129 -8.3198 2.00000
130 -8.2973 2.00000
131 -8.2768 2.00000
132 -8.2441 2.00000
133 -8.2179 2.00000
134 -8.1616 2.00000
135 -8.1312 2.00000
136 -8.0933 2.00000
137 -8.0608 2.00000
138 -8.0330 2.00000
139 -8.0034 2.00000
140 -7.9703 2.00000
141 -7.9318 2.00000
142 -7.8978 2.00000
143 -7.8640 2.00000
144 -7.8469 2.00000
145 -7.7928 2.00000
146 -7.7715 2.00000
147 -7.6957 2.00000
148 -7.6645 2.00000
149 -7.6347 2.00000
150 -7.5876 2.00000
151 -7.5441 2.00000
152 -7.5182 2.00000
153 -7.4454 2.00000
154 -7.4288 2.00000
155 -7.4002 2.00000
156 -7.3796 2.00000
157 -7.3477 2.00000
158 -7.3266 2.00000
159 -7.2998 2.00000
160 -7.2716 2.00000
161 -7.2452 2.00000
162 -7.2214 2.00000
163 -7.1748 2.00000
164 -7.1611 2.00000
165 -7.1276 2.00000
166 -7.0988 2.00000
167 -7.0709 2.00000
168 -7.0407 2.00000
169 -7.0238 2.00000
170 -6.9876 2.00000
171 -6.9497 2.00000
172 -6.9175 2.00000
173 -6.8716 2.00000
174 -6.8562 2.00000
175 -6.8522 2.00000
176 -6.8426 2.00000
177 -6.8345 2.00000
178 -6.8211 2.00000
179 -6.7852 2.00000
180 -6.7606 2.00000
181 -6.7425 2.00000
182 -6.6975 2.00000
183 -6.6529 2.00000
184 -6.6178 2.00000
185 -6.5808 2.00000
186 -6.5564 2.00000
187 -6.5090 2.00000
188 -6.4699 2.00000
189 -6.4308 2.00000
190 -6.4108 2.00000
191 -6.3848 2.00000
192 -6.3571 2.00000
193 -6.3097 2.00000
194 -6.2641 2.00000
195 -6.2228 2.00000
196 -6.2053 2.00000
197 -6.1637 2.00000
198 -6.1420 2.00000
199 -6.1097 2.00000
200 -6.0732 2.00000
201 -6.0201 2.00000
202 -6.0102 2.00000
203 -5.9623 2.00000
204 -5.9428 2.00000
205 -5.9282 2.00000
206 -5.9197 2.00000
207 -5.8835 2.00000
208 -5.8706 2.00000
209 -5.8212 2.00000
210 -5.7925 2.00000
211 -5.7346 2.00000
212 -5.7071 2.00000
213 -5.6374 2.00000
214 -5.6155 2.00000
215 -5.5852 2.00000
216 -5.5393 2.00000
217 -5.5057 2.00000
218 -5.4335 2.00000
219 -5.3906 2.00000
220 -5.3598 2.00000
221 -5.2922 2.00000
222 -5.2262 2.00000
223 -5.1763 2.00000
224 -5.1647 2.00000
225 -5.1019 2.00000
226 -5.0689 2.00000
227 -5.0228 2.00000
228 -4.9811 2.00000
229 -4.9408 2.00000
230 -4.8806 2.00000
231 -4.8407 2.00000
232 -4.7875 2.00000
233 -4.7494 2.00000
234 -4.7209 2.00000
235 -4.6932 2.00000
236 -4.6487 2.00000
237 -4.5894 2.00000
238 -4.5518 2.00000
239 -4.5082 2.00000
240 -4.4893 2.00000
241 -4.4577 2.00000
242 -4.3862 2.00000
243 -4.3473 2.00000
244 -4.2932 2.00000
245 -4.1808 2.00000
246 -4.1728 2.00000
247 -4.1118 2.00000
248 -4.0682 2.00000
249 -3.9937 2.00000
250 -3.9577 2.00000
251 -3.9228 2.00000
252 -3.8700 2.00000
253 -3.7916 2.00000
254 -3.7382 2.00000
255 -3.6506 2.00000
256 -3.6113 2.00000
257 -3.5689 2.00000
258 -3.5122 2.00000
259 -3.4605 2.00000
260 -3.4131 2.00000
261 -3.3963 2.00000
262 -3.3614 2.00000
263 -3.2777 2.00000
264 -3.2179 2.00000
265 -3.1116 2.00000
266 -3.0807 2.00000
267 -3.0205 2.00000
268 -2.9831 2.00000
269 -2.8796 2.00000
270 -2.8058 2.00000
271 -2.7719 2.00000
272 -2.7366 2.00001
273 -2.7135 2.00001
274 -2.6375 2.00013
275 -2.5915 2.00046
276 -2.5657 2.00089
277 -2.5529 2.00121
278 -2.5227 2.00243
279 -2.4978 2.00415
280 -2.4269 2.01545
281 -2.3918 2.02626
282 -2.3319 2.05209
283 -2.3009 2.06491
284 -2.2644 2.07069
285 -2.2503 2.06762
286 -2.1993 2.01265
287 -2.1859 1.98296
288 -2.1529 1.87492
289 -2.0770 1.42574
290 -1.9111 0.18908
291 -1.8977 0.12951
292 -1.8608 0.00997
293 -1.7856 -0.07065
294 -1.7144 -0.05057
295 -1.6849 -0.03714
296 -1.6078 -0.01204
297 -1.5131 -0.00178
298 -1.4124 -0.00013
299 -1.3578 -0.00003
300 -1.3393 -0.00001
301 -1.2630 -0.00000
302 -1.1969 -0.00000
303 -1.1568 -0.00000
304 -1.0561 -0.00000
305 -0.9908 -0.00000
306 -0.9674 -0.00000
307 -0.9110 -0.00000
308 -0.8234 -0.00000
309 -0.8015 -0.00000
310 -0.7278 -0.00000
311 -0.6821 -0.00000
312 -0.6528 -0.00000
313 -0.5473 -0.00000
314 -0.5059 -0.00000
315 -0.4460 -0.00000
316 -0.4400 -0.00000
317 -0.3707 -0.00000
318 -0.3405 -0.00000
319 -0.2915 -0.00000
320 -0.2427 -0.00000
321 -0.1577 -0.00000
322 -0.1265 -0.00000
323 -0.0864 -0.00000
324 -0.0295 -0.00000
325 0.0226 -0.00000
326 0.0572 -0.00000
327 0.1273 -0.00000
328 0.1536 -0.00000
329 0.1809 -0.00000
330 0.2114 -0.00000
331 0.2396 -0.00000
332 0.2834 -0.00000
333 0.3265 -0.00000
334 0.3836 -0.00000
335 0.4223 -0.00000
336 0.4585 -0.00000
337 0.4866 -0.00000
338 0.5308 -0.00000
339 0.5522 -0.00000
340 0.6013 -0.00000
341 0.6394 -0.00000
342 0.6752 -0.00000
343 0.7040 -0.00000
344 0.7345 -0.00000
345 0.7554 -0.00000
346 0.7911 -0.00000
347 0.8132 -0.00000
348 0.8630 -0.00000
349 0.8900 -0.00000
350 0.9077 -0.00000
351 0.9429 -0.00000
352 0.9819 -0.00000
353 1.0015 -0.00000
354 1.0675 -0.00000
355 1.1100 -0.00000
356 1.1245 -0.00000
357 1.1648 -0.00000
358 1.2035 -0.00000
359 1.2517 -0.00000
360 1.2875 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.480 27.184 0.005 0.017 -0.001 0.010 0.033 -0.003
27.184 37.941 0.007 0.024 -0.002 0.014 0.045 -0.004
0.005 0.007 4.328 0.001 -0.002 8.074 0.002 -0.003
0.017 0.024 0.001 4.327 -0.000 0.002 8.071 -0.000
-0.001 -0.002 -0.002 -0.000 4.324 -0.003 -0.000 8.066
0.010 0.014 8.074 0.002 -0.003 15.071 0.004 -0.006
0.033 0.045 0.002 8.071 -0.000 0.004 15.065 -0.001
-0.003 -0.004 -0.003 -0.000 8.066 -0.006 -0.001 15.057
total augmentation occupancy for first ion, spin component: 1
7.037 -3.263 -0.983 1.939 0.116 0.378 -0.755 -0.049
-3.263 1.825 0.660 -1.497 -0.055 -0.224 0.518 0.024
-0.983 0.660 2.765 -0.533 -0.469 -0.758 0.167 0.251
1.939 -1.497 -0.533 4.056 -0.137 0.159 -1.196 0.073
0.116 -0.055 -0.469 -0.137 3.401 0.253 0.074 -0.870
0.378 -0.224 -0.758 0.159 0.253 0.231 -0.055 -0.101
-0.755 0.518 0.167 -1.196 0.074 -0.055 0.375 -0.028
-0.049 0.024 0.251 0.073 -0.870 -0.101 -0.028 0.249
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175363.21434174138.65539************ -223.86061 -71.32158 104.35757
Hartree180004.73279178995.06101************ -234.31304 -89.38799 71.69991
E(xc) -2229.36283 -2225.91878 -2223.82786 -1.84967 0.33392 -0.00775
Local ************************351476.38374 406.54610 171.24511 -173.16295
n-local 2008.10494 1893.65803 1921.97581 42.35816 -3.30425 0.63805
augment -165.59112 -151.90080 -169.10535 -5.20576 0.42209 -0.19936
Kinetic 7470.96176 7406.25931 7389.28504 26.31416 -7.45037 -3.75260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.4361697 -26.6206667 -29.6178840 9.9893257 0.5369356 -0.4271309
in kB -4.7841327 -5.4341986 -6.0460343 2.0391668 0.1096071 -0.0871922
external PRESSURE = -5.4214552 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.224E+01 -.459E+02 0.190E+03 0.301E+01 0.440E+02 -.195E+03 -.926E+00 0.818E+00 0.533E+01 -.484E-04 0.287E-03 -.530E-03
-.238E+02 0.284E+02 0.180E+03 0.231E+02 -.287E+02 -.186E+03 -.406E+00 0.961E-01 0.537E+01 -.116E-03 0.131E-03 -.195E-02
0.252E+01 -.498E+01 0.401E+03 -.255E+01 0.509E+01 -.403E+03 0.497E-01 -.185E+00 0.167E+01 0.297E-05 0.202E-02 0.169E-02
0.219E+01 -.303E+01 0.402E+03 -.214E+01 0.325E+01 -.404E+03 0.117E+00 -.372E-01 0.157E+01 -.700E-04 0.158E-02 0.118E-02
-.183E+01 0.108E+02 0.286E+03 0.254E+01 -.104E+02 -.286E+03 -.265E+00 -.894E+00 0.743E-01 -.857E-04 0.536E-03 0.156E-03
0.152E+02 -.262E+02 0.171E+03 -.161E+02 0.287E+02 -.179E+03 0.156E+01 -.443E+01 0.704E+01 -.633E-03 0.199E-02 -.138E-02
0.151E+01 -.246E+01 0.511E+03 -.162E+01 0.301E+01 -.514E+03 0.160E+00 -.585E+00 0.263E+01 -.460E-04 0.172E-02 0.123E-02
0.141E+02 -.740E+02 0.177E+03 -.154E+02 0.741E+02 -.185E+03 0.198E+01 -.802E-01 0.789E+01 -.462E-03 0.298E-02 -.234E-03
-.777E+01 -.311E+01 0.419E+03 0.798E+01 0.304E+01 -.420E+03 0.516E-01 0.573E-01 0.159E+01 0.201E-03 0.686E-03 0.172E-02
0.471E+01 -.258E+01 0.410E+03 -.493E+01 0.237E+01 -.411E+03 0.216E+00 0.193E+00 0.144E+01 -.191E-03 0.128E-02 0.154E-02
0.284E+01 -.114E+02 0.285E+03 -.391E+01 0.109E+02 -.285E+03 0.917E+00 0.336E+00 0.984E+00 -.390E-03 0.176E-02 0.125E-02
-.752E+01 0.253E+01 0.193E+03 0.823E+01 -.287E+01 -.198E+03 -.840E+00 0.372E+00 0.320E+01 0.155E-03 -.516E-03 0.203E-02
-.185E+01 -.245E+01 0.516E+03 0.195E+01 0.234E+01 -.519E+03 -.719E-01 0.861E-01 0.271E+01 0.103E-03 0.674E-03 0.516E-03
-.247E+02 0.271E+02 0.220E+03 0.245E+02 -.270E+02 -.230E+03 0.170E-01 -.588E+00 0.111E+02 0.223E-03 -.120E-02 0.348E-02
-.375E+01 0.630E+01 0.418E+03 0.360E+01 -.638E+01 -.420E+03 -.576E-01 -.950E-01 0.121E+01 -.960E-04 -.219E-02 0.113E-02
-.779E+01 0.380E+01 0.408E+03 0.796E+01 -.364E+01 -.409E+03 -.196E+00 -.212E+00 0.152E+01 -.105E-03 -.173E-02 0.102E-02
-.212E+02 0.492E+01 0.299E+03 0.205E+02 -.513E+01 -.299E+03 0.632E+00 0.376E+00 0.476E+00 0.362E-04 -.638E-03 0.192E-02
-.532E+02 0.309E+02 0.204E+03 0.517E+02 -.299E+02 -.207E+03 0.126E+01 -.104E+01 0.276E+01 -.151E-02 0.581E-03 0.237E-02
-.368E+01 0.391E+01 0.519E+03 0.357E+01 -.392E+01 -.521E+03 0.712E-01 0.246E-01 0.258E+01 0.525E-04 -.204E-02 0.436E-03
-.307E+02 0.211E+02 0.183E+03 0.309E+02 -.231E+02 -.193E+03 -.786E+00 0.392E+01 0.104E+02 -.633E-03 -.638E-03 0.117E-02
-.327E+00 0.531E+01 0.409E+03 0.396E+00 -.508E+01 -.411E+03 -.299E+00 -.397E+00 0.170E+01 -.304E-03 -.389E-03 0.902E-03
-.419E+01 0.742E+01 0.402E+03 0.429E+01 -.721E+01 -.404E+03 0.489E-01 -.610E-01 0.125E+01 0.461E-03 -.938E-03 0.605E-03
-.682E+01 0.192E+02 0.298E+03 0.747E+01 -.188E+02 -.297E+03 -.336E+00 -.671E+00 -.103E+01 -.249E-03 -.129E-02 0.969E-03
-.172E+01 0.423E+01 0.513E+03 0.181E+01 -.374E+01 -.516E+03 -.308E-01 -.569E+00 0.293E+01 0.105E-03 -.547E-03 0.132E-02
-.428E+01 -.452E+01 0.403E+03 0.438E+01 0.405E+01 -.405E+03 0.733E-01 0.474E+00 0.156E+01 0.370E-03 0.116E-02 0.978E-03
-.811E+01 -.839E+01 0.275E+03 0.733E+01 0.821E+01 -.276E+03 0.380E+00 0.896E+00 0.167E+01 0.252E-03 -.228E-04 0.128E-04
0.443E+01 0.236E+01 0.398E+03 -.446E+01 -.252E+01 -.399E+03 -.581E-01 0.143E+00 0.111E+01 -.814E-04 0.294E-03 0.892E-03
-.447E+01 -.123E+02 0.172E+03 0.575E+01 0.110E+02 -.178E+03 -.106E+01 0.193E+01 0.596E+01 0.205E-03 0.891E-03 -.105E-02
-.792E+00 -.113E+01 0.508E+03 0.853E+00 0.666E+00 -.511E+03 -.421E-01 0.462E+00 0.249E+01 0.266E-04 0.106E-02 0.140E-02
0.470E+02 -.210E+02 0.156E+03 -.463E+02 0.204E+02 -.163E+03 0.661E+00 0.175E+01 0.675E+01 0.158E-03 0.127E-02 -.204E-03
-.352E+00 -.255E+01 0.511E+03 0.585E+00 0.261E+01 -.515E+03 -.258E+00 -.326E-01 0.300E+01 0.570E-04 0.131E-02 0.124E-02
0.136E+01 -.118E+02 0.422E+03 -.110E+01 0.115E+02 -.424E+03 -.623E-01 0.187E-02 0.146E+01 0.160E-04 0.178E-02 0.147E-02
0.381E+01 -.263E+02 0.284E+03 -.424E+01 0.263E+02 -.285E+03 0.120E-01 0.395E+00 0.228E+01 0.629E-04 0.185E-02 0.796E-03
-.623E+01 -.115E+02 0.407E+03 0.625E+01 0.113E+02 -.408E+03 0.766E-01 0.134E+00 0.105E+01 0.159E-03 0.209E-02 0.184E-02
-.132E+02 -.884E+01 0.289E+03 0.120E+02 0.840E+01 -.289E+03 0.925E+00 0.275E+00 0.135E+00 0.308E-03 0.154E-02 0.807E-03
-.589E+01 -.307E+02 0.222E+03 0.715E+01 0.297E+02 -.228E+03 -.125E+01 0.440E+00 0.616E+01 0.813E-03 -.488E-04 0.155E-02
-.166E+01 -.757E+01 0.518E+03 0.165E+01 0.708E+01 -.521E+03 -.285E-02 0.526E+00 0.298E+01 -.131E-03 0.180E-02 0.830E-03
0.277E+02 0.496E+02 0.191E+03 -.290E+02 -.496E+02 -.201E+03 0.432E+00 0.137E+01 0.111E+02 0.834E-04 -.193E-02 0.228E-02
0.390E+01 -.382E+01 0.520E+03 -.373E+01 0.366E+01 -.522E+03 -.185E+00 0.336E+00 0.257E+01 -.951E-04 0.142E-02 0.566E-03
0.596E+01 0.335E+01 0.404E+03 -.614E+01 -.338E+01 -.405E+03 -.965E-02 -.714E-01 0.123E+01 -.688E-04 -.111E-02 0.123E-02
0.120E+02 0.112E+02 0.286E+03 -.113E+02 -.108E+02 -.286E+03 -.804E+00 -.456E+00 0.206E+00 -.113E-03 0.538E-04 0.181E-02
0.366E+01 0.333E+01 0.424E+03 -.377E+01 -.304E+01 -.425E+03 0.202E+00 -.112E+00 0.122E+01 -.103E-03 -.372E-03 0.168E-02
0.106E+01 -.277E+00 0.327E+03 -.167E+01 0.757E-01 -.327E+03 0.956E+00 -.377E+00 -.741E+00 0.228E-03 0.483E-03 0.173E-02
0.418E+02 -.332E+02 0.190E+03 -.419E+02 0.339E+02 -.196E+03 0.604E+00 -.358E+01 0.526E+01 0.384E-03 -.152E-02 0.168E-02
0.433E+01 0.182E+01 0.519E+03 -.425E+01 -.200E+01 -.522E+03 -.561E-01 0.113E+00 0.257E+01 0.119E-04 -.859E-03 0.346E-03
0.168E+02 -.430E+02 0.176E+03 -.173E+02 0.431E+02 -.183E+03 0.486E+00 -.112E+01 0.718E+01 0.124E-02 -.470E-02 0.218E-02
-.402E+00 0.152E+01 0.513E+03 0.334E+00 -.181E+01 -.516E+03 0.502E-01 0.335E+00 0.269E+01 -.393E-04 -.134E-02 0.336E-03
0.280E+01 0.605E+01 0.405E+03 -.291E+01 -.616E+01 -.407E+03 0.113E+00 0.251E+00 0.165E+01 -.227E-03 -.199E-02 0.634E-03
-.339E+01 0.241E+01 0.280E+03 0.362E+01 -.259E+01 -.280E+03 -.293E+00 0.289E+00 0.489E+00 0.106E-03 -.200E-02 0.859E-03
0.689E+01 0.405E+01 0.415E+03 -.675E+01 -.426E+01 -.416E+03 -.233E+00 0.118E+00 0.159E+01 0.936E-04 -.207E-02 0.124E-02
0.166E+02 -.940E+01 0.282E+03 -.163E+02 0.911E+01 -.283E+03 -.513E+00 0.882E+00 0.690E+00 0.130E-03 -.217E-02 0.131E-02
-.951E+01 0.775E+01 0.161E+03 0.967E+01 -.881E+01 -.169E+03 -.823E+00 0.147E+01 0.786E+01 -.954E-03 0.951E-03 0.232E-02
0.257E+01 0.291E+01 0.515E+03 -.253E+01 -.332E+01 -.517E+03 -.162E-01 0.335E+00 0.258E+01 -.582E-04 -.189E-02 0.101E-02
0.117E+02 0.367E+02 0.149E+03 -.111E+02 -.366E+02 -.156E+03 0.682E+00 -.140E+00 0.669E+01 0.879E-03 0.343E-03 0.356E-03
-.128E+01 0.443E+01 0.511E+03 0.139E+01 -.448E+01 -.514E+03 -.160E+00 0.140E+00 0.275E+01 0.171E-03 -.136E-02 0.103E-02
0.573E+01 0.162E+02 0.279E+03 -.619E+01 -.162E+02 -.279E+03 0.379E+00 -.424E+00 -.119E-01 0.279E-04 -.637E-03 0.496E-03
0.227E+01 0.284E+01 0.512E+03 -.233E+01 -.264E+01 -.515E+03 0.453E-01 -.165E+00 0.232E+01 -.249E-03 0.336E-04 0.138E-02
0.127E+02 -.213E+01 0.279E+03 -.116E+02 0.268E+01 -.279E+03 -.115E+01 -.126E+00 -.363E+00 -.250E-03 0.111E-02 0.403E-03
-.121E+01 -.545E+01 0.511E+03 0.111E+01 0.538E+01 -.514E+03 0.607E-01 0.519E-01 0.251E+01 0.310E-04 0.195E-02 0.123E-02
-.114E+02 -.275E+02 0.302E+03 0.111E+02 0.273E+02 -.302E+03 -.358E+00 0.114E+01 0.641E-01 0.210E-03 0.152E-02 0.187E-02
-.198E+01 -.755E+00 0.523E+03 0.233E+01 0.984E+00 -.526E+03 -.328E+00 -.178E+00 0.271E+01 -.893E-05 -.102E-03 0.382E-03
0.400E+01 0.106E+02 0.312E+03 -.312E+01 -.106E+02 -.311E+03 -.741E+00 -.926E-01 -.333E+00 0.848E-04 -.131E-02 0.185E-02
0.108E+01 0.428E+01 0.520E+03 -.106E+01 -.391E+01 -.523E+03 -.326E-01 -.321E+00 0.275E+01 0.528E-04 -.189E-02 0.847E-03
0.128E+02 0.120E+02 0.297E+03 -.102E+02 -.107E+02 -.297E+03 -.237E+01 -.110E+01 -.384E+00 -.774E-04 -.765E-03 0.109E-02
-.243E+02 0.274E+02 -.328E+03 0.323E+02 -.385E+02 0.337E+03 -.808E+01 0.111E+02 -.940E+01 0.173E-03 0.128E-02 -.116E-02
0.513E+02 -.236E+02 -.765E+03 -.651E+02 0.290E+02 0.784E+03 0.137E+02 -.535E+01 -.192E+02 0.997E-03 0.846E-03 -.115E-03
-.413E+02 0.298E+02 -.280E+03 0.443E+02 -.340E+02 0.286E+03 -.305E+01 0.407E+01 -.673E+01 0.143E-02 -.192E-02 -.378E-02
-.937E+00 0.336E+02 -.189E+02 0.834E+01 -.419E+02 0.158E+02 -.742E+01 0.798E+01 0.317E+01 0.244E-02 -.376E-02 -.135E-02
0.192E+02 0.151E+02 -.390E+03 -.187E+02 -.159E+02 0.399E+03 -.466E+00 0.975E+00 -.953E+01 0.184E-02 -.710E-03 -.491E-03
-.490E+02 0.941E+02 -.740E+03 0.490E+02 -.103E+03 0.762E+03 -.119E+00 0.854E+01 -.216E+02 -.828E-03 0.159E-02 -.550E-03
-.128E+02 0.150E+02 -.258E+03 0.675E+01 -.134E+02 0.272E+03 0.607E+01 -.184E+01 -.136E+02 -.461E-03 0.258E-03 0.786E-03
-.175E+01 -.236E+02 -.288E+03 0.137E+00 0.314E+02 0.291E+03 0.170E+01 -.762E+01 -.324E+01 0.751E-03 -.228E-02 -.105E-02
-.237E+02 0.415E+02 -.753E+02 0.194E+02 -.641E+02 0.691E+02 0.426E+01 0.226E+02 0.624E+01 -.820E-03 0.248E-02 0.236E-02
0.955E+01 -.825E+02 -.323E+03 -.170E+02 0.881E+02 0.320E+03 0.745E+01 -.545E+01 0.303E+01 -.165E-02 0.199E-02 0.736E-03
-.322E+02 -.684E+02 -.733E+03 0.436E+02 0.751E+02 0.753E+03 -.111E+02 -.684E+01 -.206E+02 -.885E-03 0.520E-03 0.962E-03
0.174E+01 0.103E+02 -.212E+03 -.124E+01 -.119E+02 0.218E+03 -.541E+00 0.156E+01 -.662E+01 -.152E-02 0.123E-02 -.102E-02
0.105E+02 -.651E+02 -.162E+03 -.146E+02 0.670E+02 0.162E+03 0.379E+01 -.191E+01 -.305E+00 0.113E-02 0.491E-03 0.156E-02
-.277E+02 -.621E+02 -.246E+03 0.320E+02 0.724E+02 0.249E+03 -.437E+01 -.101E+02 -.297E+01 0.386E-03 0.588E-03 -.118E-02
-.534E+02 -.106E+03 -.650E+03 0.669E+02 0.116E+03 0.665E+03 -.137E+02 -.901E+01 -.149E+02 0.312E-03 0.574E-04 0.120E-02
-.270E+02 0.639E+02 -.781E+02 0.333E+02 -.829E+02 0.783E+02 -.611E+01 0.187E+02 -.250E+00 0.540E-03 0.748E-03 -.293E-02
0.264E+02 -.526E+01 -.646E+03 -.401E+02 0.550E+01 0.657E+03 0.137E+02 -.396E-01 -.105E+02 -.110E-02 -.393E-03 -.316E-02
-.408E+02 -.597E+02 -.215E+03 0.534E+02 0.659E+02 0.204E+03 -.128E+02 -.622E+01 0.110E+02 0.409E-03 0.861E-03 -.147E-02
-.456E+02 0.271E+02 -.330E+03 0.498E+02 -.291E+02 0.322E+03 -.437E+01 0.207E+01 0.775E+01 -.208E-02 -.132E-02 0.195E-03
-.520E+01 0.240E+01 -.646E+02 -.341E+01 0.155E+02 0.635E+02 0.861E+01 -.179E+02 0.104E+01 -.120E-02 0.824E-03 0.579E-04
-.404E+02 0.696E+02 -.230E+03 0.438E+02 -.815E+02 0.232E+03 -.337E+01 0.121E+02 -.180E+01 -.173E-02 -.972E-03 -.360E-02
0.585E+02 0.746E+02 -.124E+03 -.597E+02 -.812E+02 0.120E+03 0.142E+01 0.658E+01 0.444E+01 0.421E-03 -.554E-03 0.261E-02
-.450E+02 -.204E+02 -.103E+03 0.474E+02 0.774E+01 0.105E+03 -.241E+01 0.127E+02 -.153E+01 -.646E-03 0.266E-03 0.298E-02
-.127E+03 0.682E+00 -.226E+03 0.144E+03 0.350E+01 0.220E+03 -.174E+02 -.412E+01 0.619E+01 -.895E-04 0.241E-03 0.378E-03
0.918E+01 0.501E+02 -.723E+03 -.557E+01 -.505E+02 0.742E+03 -.369E+01 0.453E+00 -.199E+02 0.290E-02 -.253E-02 -.735E-03
0.804E+02 0.126E+02 -.354E+03 -.908E+02 -.117E+02 0.368E+03 0.104E+02 -.604E+00 -.143E+02 0.167E-02 -.957E-03 0.237E-02
0.750E+02 0.676E+02 -.284E+03 -.773E+02 -.757E+02 0.280E+03 0.200E+01 0.793E+01 0.373E+01 0.103E-03 -.534E-03 0.132E-02
0.725E+02 -.505E+02 0.428E+02 -.826E+02 0.558E+02 -.468E+02 0.103E+02 -.532E+01 0.391E+01 0.108E-02 0.513E-03 0.129E-02
0.494E+01 -.824E+01 -.181E+03 0.287E+01 0.200E+02 0.167E+03 -.808E+01 -.118E+02 0.138E+02 0.504E-03 -.800E-03 0.248E-02
0.157E+02 -.422E+01 -.353E+03 -.196E+02 -.504E+01 0.364E+03 0.426E+01 0.936E+01 -.108E+02 -.904E-03 0.135E-02 -.282E-02
0.417E+02 -.295E+02 -.666E+03 -.613E+02 0.391E+02 0.675E+03 0.196E+02 -.972E+01 -.938E+01 0.125E-03 0.278E-02 -.404E-02
-.507E+01 -.559E+02 -.598E+03 0.205E+02 0.578E+02 0.609E+03 -.151E+02 -.204E+01 -.105E+02 0.228E-02 -.119E-02 -.302E-02
0.183E+02 -.970E+01 -.800E+02 -.259E+02 0.196E+02 0.773E+02 0.759E+01 -.980E+01 0.275E+01 0.552E-03 0.639E-03 -.629E-04
0.606E+02 0.391E+02 -.236E+03 -.732E+02 -.379E+02 0.234E+03 0.126E+02 -.110E+01 0.167E+01 0.343E-03 0.934E-03 0.224E-02
0.622E+01 -.501E+02 -.319E+03 -.146E+01 0.573E+02 0.326E+03 -.485E+01 -.706E+01 -.610E+01 -.121E-04 0.959E-03 -.131E-02
0.146E+02 0.414E+02 0.495E+02 -.122E+02 -.493E+02 -.570E+02 -.250E+01 0.789E+01 0.759E+01 0.322E-03 -.310E-02 0.210E-02
-.493E+01 0.101E+03 -.604E+03 -.112E+01 -.123E+03 0.593E+03 0.596E+01 0.223E+02 0.112E+02 -.108E-02 0.177E-02 0.310E-02
0.313E+02 -.210E+02 -.257E+03 -.299E+02 0.225E+02 0.259E+03 -.139E+01 -.149E+01 -.256E+01 0.220E-02 -.994E-03 -.253E-02
-.595E+02 -.671E+01 -.313E+03 0.568E+02 0.617E+01 0.315E+03 0.284E+01 0.442E+00 -.239E+01 0.210E-03 0.633E-03 -.716E-03
0.154E+01 -.165E+02 -.280E+03 0.227E+01 0.154E+02 0.279E+03 -.415E+01 0.122E+01 0.111E+01 -.169E-03 0.629E-03 0.134E-02
0.645E+01 0.335E+02 -.338E+03 -.330E+01 -.326E+02 0.340E+03 -.318E+01 -.104E+01 -.224E+01 -.249E-03 0.342E-03 0.191E-03
0.775E+01 -.462E+02 -.304E+03 -.128E+01 0.451E+02 0.299E+03 -.660E+01 0.120E+01 0.480E+01 0.972E-03 -.179E-03 0.141E-03
0.836E+01 0.226E+01 -.350E+03 -.932E+01 -.109E+01 0.352E+03 0.866E+00 -.110E+01 -.214E+01 0.652E-03 -.181E-03 -.368E-03
-.234E+01 0.252E+02 -.266E+03 0.264E+01 -.220E+02 0.267E+03 -.135E+00 -.314E+01 -.165E+01 -.100E-03 0.728E-03 -.116E-02
-.211E+02 -.285E+02 -.363E+03 0.185E+02 0.244E+02 0.361E+03 0.264E+01 0.414E+01 0.186E+01 -.487E-05 -.918E-03 -.205E-02
0.287E+01 0.466E+01 -.337E+03 -.262E+01 -.347E+01 0.337E+03 -.275E+00 -.117E+01 -.524E+00 -.952E-03 0.190E-03 -.162E-02
0.141E+02 0.720E+02 -.288E+03 -.102E+02 -.719E+02 0.288E+03 -.383E+01 -.161E-01 -.544E+00 -.157E-02 0.278E-03 -.224E-02
-.469E+02 -.641E+02 -.258E+03 0.474E+02 0.607E+02 0.260E+03 -.321E+00 0.345E+01 -.179E+01 0.390E-04 -.104E-03 -.249E-03
-.474E+02 -.370E+01 -.270E+03 0.441E+02 0.319E+01 0.273E+03 0.321E+01 0.488E+00 -.312E+01 -.117E-02 0.299E-03 0.136E-02
-.314E+02 0.396E+02 -.280E+03 0.271E+02 -.425E+02 0.280E+03 0.419E+01 0.315E+01 -.774E-01 0.845E-03 -.129E-02 0.121E-03
0.362E+02 0.202E+02 -.223E+03 -.374E+02 -.183E+02 0.218E+03 0.913E+00 -.196E+01 0.523E+01 0.464E-03 0.490E-04 0.618E-03
0.254E+02 -.360E+02 -.387E+03 -.240E+02 0.397E+02 0.384E+03 -.131E+01 -.372E+01 0.328E+01 0.328E-03 -.520E-03 0.391E-03
0.180E+02 0.470E+01 -.199E+03 -.206E+02 -.197E+01 0.201E+03 0.264E+01 -.244E+01 -.235E+01 0.105E-02 0.303E-03 0.140E-02
-.286E+01 -.214E+02 -.241E+03 0.477E+01 0.225E+02 0.243E+03 -.178E+01 -.112E+01 -.222E+01 0.908E-03 0.538E-04 -.155E-02
-.339E+02 -.168E+02 -.370E+03 0.355E+02 0.132E+02 0.370E+03 -.166E+01 0.331E+01 -.709E-01 -.117E-03 0.153E-02 -.181E-02
0.134E+02 0.153E+02 -.251E+03 -.140E+02 -.132E+02 0.252E+03 0.735E+00 -.190E+01 -.849E+00 0.151E-03 0.143E-02 0.353E-03
0.139E+02 0.247E+02 -.410E+03 -.147E+02 -.198E+02 0.408E+03 0.880E+00 -.455E+01 0.283E+01 -.628E-03 -.200E-03 0.723E-04
-.319E+02 -.255E+02 -.338E+03 0.321E+02 0.222E+02 0.339E+03 -.245E+00 0.312E+01 -.504E+00 -.434E-03 0.168E-02 -.562E-04
0.450E+02 0.480E+02 -.327E+03 -.410E+02 -.493E+02 0.327E+03 -.400E+01 0.130E+01 -.222E+00 0.718E-03 -.162E-02 -.213E-02
-.220E+02 0.406E+02 -.326E+03 0.204E+02 -.405E+02 0.326E+03 0.146E+01 -.129E+00 -.665E+00 0.664E-03 0.277E-04 -.428E-03
0.161E+02 -.165E+02 -.286E+03 -.193E+02 0.184E+02 0.287E+03 0.342E+01 -.171E+01 -.123E+01 -.167E-02 0.390E-03 0.672E-05
-.539E+01 0.862E+00 -.273E+03 0.541E+01 -.885E+00 0.273E+03 -.184E-01 0.218E-01 -.139E+00 -.488E-03 -.591E-04 -.381E-03
0.139E+03 -.970E+01 -.564E+03 -.139E+03 0.959E+01 0.565E+03 -.994E-01 -.617E-03 0.465E+00 0.257E-03 0.274E-03 0.769E-03
-.194E+02 -.725E+02 -.554E+03 0.192E+02 0.749E+02 0.560E+03 0.139E+00 -.268E+01 -.564E+01 -.117E-02 0.507E-03 0.287E-02
-.871E+02 0.423E+02 -.580E+03 0.873E+02 -.426E+02 0.579E+03 -.159E+00 0.885E+00 0.309E+00 -.149E-02 -.107E-02 -.288E-03
0.436E+02 -.298E+02 -.697E+02 -.482E+02 0.328E+02 0.698E+02 0.459E+01 -.300E+01 -.136E+00 -.161E-03 -.699E-05 -.118E-03
0.977E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.512E+01 -.169E+01 -.140E-03 -.645E-04 -.108E-03
-.219E+02 0.169E+01 -.335E+02 0.238E+02 -.183E+01 0.284E+02 -.197E+01 0.142E+00 0.510E+01 -.138E-03 -.515E-04 -.193E-03
0.402E+02 0.621E+02 -.130E+03 -.419E+02 -.674E+02 0.130E+03 0.161E+01 0.522E+01 0.615E+00 0.166E-03 -.313E-04 0.417E-03
0.528E+02 -.381E+02 -.109E+03 -.565E+02 0.416E+02 0.106E+03 0.338E+01 -.317E+01 0.323E+01 0.129E-03 0.137E-03 0.493E-03
0.289E+02 -.173E+02 -.181E+03 -.296E+02 0.185E+02 0.185E+03 0.777E+00 -.122E+01 -.506E+01 -.367E-04 -.669E-04 -.422E-04
-.179E+02 -.788E+02 -.130E+03 0.194E+02 0.846E+02 0.129E+03 -.140E+01 -.555E+01 0.288E+00 -.339E-03 -.154E-03 0.280E-03
0.207E+02 0.878E+01 -.127E+03 -.207E+02 -.101E+02 0.128E+03 0.291E+00 0.113E+01 -.154E+01 0.156E-03 0.223E-03 0.344E-03
-.371E+02 -.220E+02 -.907E+02 0.409E+02 0.243E+02 0.940E+02 -.374E+01 -.225E+01 -.336E+01 -.379E-04 0.354E-04 -.138E-04
-.212E+02 -.370E+02 -.169E+03 0.219E+02 0.403E+02 0.172E+03 -.859E+00 -.348E+01 -.388E+01 -.381E-03 -.243E-03 -.270E-03
0.119E+02 0.596E+02 -.158E+03 -.144E+02 -.647E+02 0.161E+03 0.235E+01 0.453E+01 -.257E+01 -.289E-03 0.810E-06 -.153E-03
-.638E+02 0.197E+02 -.120E+03 0.687E+02 -.211E+02 0.118E+03 -.498E+01 0.136E+01 0.192E+01 -.645E-03 -.176E-04 0.246E-03
-----------------------------------------------------------------------------------------------
0.175E+01 -.288E+02 -.355E+02 0.171E-12 0.494E-12 0.782E-11 -.188E+01 0.289E+02 0.355E+02 0.335E-02 0.308E-02 0.531E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.157374 -1.002799 -0.002382
-2.39143 18.28492 10.79530 -1.114392 -0.193830 0.215052
8.90215 15.88120 8.06106 0.019340 -0.069447 0.029551
0.13751 17.08306 8.06106 0.163322 0.177241 0.037376
-0.53805 18.88584 9.42818 0.442147 -0.496053 0.196636
-1.04031 14.67935 10.79530 0.687145 -1.921899 -0.653637
-1.71587 16.48213 6.69394 0.054382 -0.032544 -0.070529
7.72433 13.47749 10.79530 0.702383 0.048622 0.064660
6.54652 11.07378 8.06106 0.255939 -0.013015 -0.033065
10.25328 12.27563 8.06106 -0.002743 -0.010344 -0.049506
9.57771 14.07842 9.42818 -0.151881 -0.195505 0.424854
9.07546 9.87192 10.79530 -0.130347 0.035974 -1.315344
8.39990 11.67470 6.69394 0.030191 -0.028996 -0.159371
5.36870 8.67006 10.79530 -0.211516 -0.464953 1.582965
4.19088 6.26635 8.06106 -0.204344 -0.181314 -0.001227
7.89764 7.46821 8.06106 -0.029277 -0.050016 0.035692
7.22208 9.27099 9.42818 0.003163 0.160279 0.482836
6.71982 5.06449 10.79530 -0.214095 -0.047069 -0.844073
6.04426 6.86728 6.69394 -0.042729 0.008541 -0.046886
3.01306 3.86264 10.79530 -0.634122 1.896462 0.927554
1.83524 1.45892 8.06106 -0.228926 -0.168952 0.123645
5.54200 2.66078 8.06106 0.152185 0.153295 0.026151
4.86644 4.46357 9.42818 0.310930 -0.224044 -0.111675
3.68862 2.05985 6.69394 0.056177 -0.083891 -0.111924
3.84427 18.28492 8.06106 0.176597 0.005821 0.017756
6.21756 0.85800 9.42818 -0.397935 0.724788 0.473368
10.59988 0.25707 8.06106 -0.082042 -0.013141 -0.094774
6.37321 17.08306 10.79530 0.221651 0.641601 -0.414770
5.69765 18.88584 6.69394 0.020063 -0.005311 -0.113246
2.66645 15.88120 10.79530 1.414345 1.138848 -0.167844
1.99089 17.68399 6.69394 -0.023660 0.028518 -0.197406
1.48863 13.47749 8.06106 0.198973 -0.217742 -0.054104
0.81307 15.28027 9.42818 -0.416351 0.397892 0.584421
5.19539 14.67935 8.06106 0.095155 -0.006357 -0.015606
4.51983 16.48213 9.42818 -0.315923 -0.155710 0.012122
4.01758 12.27563 10.79530 0.015729 -0.508319 0.586983
3.34201 14.07842 6.69394 -0.015665 0.037647 -0.150735
0.31082 11.07378 10.79530 -0.830026 1.418027 1.317716
-0.36475 12.87656 6.69394 -0.019914 0.180199 -0.038666
-0.86700 8.67006 8.06106 -0.189843 -0.101186 -0.019538
-1.54256 10.47285 9.42818 -0.085029 -0.042790 0.493001
2.83976 9.87192 8.06106 0.084099 0.179584 0.036380
2.16420 11.67470 9.42818 0.344985 -0.578260 -0.264322
1.66194 7.46821 10.79530 0.509238 -2.861684 -0.574601
0.98638 9.27099 6.69394 0.027336 -0.068745 -0.021546
10.42658 6.26635 10.79530 0.047216 -1.045682 0.328746
9.75102 8.06914 6.69394 -0.017106 0.045831 -0.116929
9.24876 3.86264 8.06106 0.002339 0.139599 0.026145
8.57320 5.66542 9.42818 -0.066694 0.107876 0.546326
0.48412 5.06449 8.06106 -0.086628 -0.099982 0.072636
-0.19144 6.86728 9.42818 -0.280559 0.587944 0.495217
11.77770 2.66078 10.79530 -0.664069 0.411285 -0.325859
11.10214 4.46357 6.69394 0.026187 -0.082463 -0.137657
8.07094 1.45892 10.79530 1.267138 -0.101574 -0.355960
7.39538 3.26171 6.69394 -0.049276 0.087803 -0.189287
9.92432 2.05985 9.42818 -0.073093 -0.424498 0.240374
-0.01814 0.85800 6.69394 -0.017451 0.032685 -0.087495
8.22659 17.68399 9.42818 -0.049643 0.430263 0.187343
7.04877 15.28027 6.69394 -0.031013 -0.013867 -0.111969
5.87095 12.87656 9.42818 -0.662881 0.918816 0.074582
4.69314 10.47285 6.69394 0.017760 0.050159 -0.067464
3.51532 8.06914 9.42818 0.143284 -0.066850 -0.004441
2.33750 5.66542 6.69394 -0.017700 0.049100 -0.145850
1.15968 3.26171 9.42818 0.280400 0.160505 -0.174238
6.80490 16.76893 12.43058 -0.088390 0.021671 0.050520
8.12460 19.09028 14.17118 -0.088293 0.032314 -0.345847
8.58846 2.28515 12.24619 -0.044232 -0.110110 -0.045986
10.85189 4.66023 11.52970 -0.010014 -0.302255 0.066251
11.38022 2.34965 12.48572 0.015800 0.190761 -0.240961
8.13361 7.38832 14.25612 -0.069643 0.058721 -0.314895
9.30993 9.63113 12.42025 0.063462 -0.187206 -0.012765
10.26689 6.87795 12.46450 0.087087 0.167913 -0.333581
7.71374 12.04310 11.84119 -0.117601 -0.009865 0.005666
8.59707 14.17399 12.46975 -0.035289 0.074036 -0.125312
10.03167 11.87555 14.05781 0.329897 -0.180735 -0.130170
9.59592 17.25374 12.10982 -0.039877 -0.075098 -0.034821
3.20811 13.28423 12.00002 -0.249156 0.073836 -0.089340
3.77027 15.84432 12.16832 -0.109422 0.108683 0.136909
5.56996 13.67238 13.59322 -0.169136 0.151208 -0.134348
2.10222 18.25072 11.72548 0.205101 -0.291526 -0.069238
6.36681 1.33194 13.50073 -0.010944 0.206501 -0.204812
4.99565 18.44686 12.16208 -0.131465 0.033392 0.226356
4.10521 4.23633 12.37906 -0.150394 0.016512 0.025314
6.19426 6.35345 11.75174 0.004822 0.034139 -0.035124
6.73013 3.99793 12.12738 0.039202 0.156765 -0.043487
4.13278 8.98659 12.12121 0.142454 -0.069895 0.021112
4.94985 11.37862 11.92831 0.015519 -0.014795 0.060146
6.43887 8.74008 12.40586 0.014742 0.067691 -0.147351
0.11873 5.74360 13.97004 -0.072720 0.091116 -0.284482
1.64599 7.74652 12.51947 -0.013891 0.347583 -0.098681
-0.35944 10.50862 12.43308 -0.291332 -0.147539 -0.098613
0.07463 12.88110 11.33584 0.177527 -0.053160 -0.087080
2.04152 10.81108 12.15811 -0.275692 -0.060126 -0.094003
-1.32065 15.05641 12.47267 0.314661 0.106137 -0.021582
-0.14786 17.46722 13.62428 -0.002352 -0.131915 0.096628
1.38449 14.77525 13.23446 0.304789 -0.089349 0.268453
0.53701 0.52763 11.70367 0.056254 0.058616 0.058908
2.16287 2.95580 12.06099 -0.014411 0.124138 0.086286
3.56842 0.68526 12.31970 -0.080453 0.123807 0.139090
2.04629 5.68608 11.32749 -0.034943 0.016859 0.054904
4.58927 9.11512 14.76074 -0.096139 0.181364 0.257637
9.90506 3.41524 12.74565 0.020377 0.014858 0.078829
9.52137 8.15410 13.60312 0.142031 -0.096402 -0.066068
8.79622 12.57061 13.17957 -0.340415 0.080047 0.046323
8.16297 17.48259 13.59071 -0.036759 -0.138606 -0.140144
4.11304 14.40112 13.10579 -0.133867 0.132778 -0.022142
5.11642 16.94640 13.28931 -0.094537 0.080515 -0.085036
3.48118 18.94609 12.94078 0.162908 0.095132 0.009694
7.20770 2.81890 13.42537 0.042237 0.036211 -0.134381
5.49633 5.02126 13.17364 -0.023845 0.019205 0.000295
6.66644 7.21133 13.36636 0.087988 0.093190 -0.109957
5.31372 9.80714 13.31936 0.148110 0.040363 -0.204294
6.14650 12.11955 13.08881 -0.040118 -0.027276 -0.108797
1.58864 5.94623 13.10233 -0.075432 0.239495 -0.178275
2.55585 9.25618 12.80401 -0.238830 -0.027526 0.129524
0.92650 11.07051 13.68121 0.032181 -0.088324 -0.152456
1.42072 13.17502 12.52775 0.049286 0.288142 0.029853
0.13572 15.90192 13.08129 0.125881 -0.031777 0.128690
1.16109 18.59664 13.50959 -0.075005 -0.315236 0.033554
1.95000 1.29268 12.62987 0.139223 0.170809 -0.066609
2.86595 3.76007 13.61039 0.105060 0.328623 0.143585
12.18162 1.03412 13.44889 -0.093423 -0.152233 0.060446
10.99104 5.48689 13.44501 -0.006361 -0.018746 -0.155387
10.70064 10.32952 13.56156 -0.200047 -0.020921 -0.046429
9.47908 15.62757 12.97371 0.263425 0.113941 -0.067236
6.60635 9.21559 22.52753 0.001845 -0.001286 0.000333
3.05235 9.55016 16.53659 0.226053 -0.112408 0.834172
4.50638 9.68149 16.11089 -0.037807 -0.293959 0.259900
5.44838 9.04754 17.16888 0.086941 0.632911 -0.357325
5.68818 9.81560 22.55200 0.003144 -0.002040 -0.001169
6.38461 8.19469 22.86207 0.001766 0.002016 -0.002333
7.00055 9.18796 21.50383 0.000261 -0.000885 0.000523
2.73591 8.50521 16.41057 -0.031648 -0.078824 0.038708
2.41151 10.16541 15.91271 -0.237950 0.288996 0.022040
2.90179 9.81822 17.61000 0.106785 -0.007133 -0.507425
4.77071 10.74276 16.04063 0.101998 0.270114 -0.100520
1.55565 9.59572 14.21925 0.321245 -0.221187 0.132194
7.35270 9.66400 23.19468 -0.000126 -0.001230 -0.002881
5.61522 9.79421 17.97754 -0.091897 -0.182928 -0.303313
4.99385 8.18361 17.64549 -0.104876 -0.497994 -0.000209
6.44145 8.78108 16.77348 -0.136885 -0.006983 -0.094136
-----------------------------------------------------------------------------------
total drift: -0.126427 0.091738 0.074216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.2718770897 eV
energy without entropy= -785.3550716136 energy(sigma->0) = -785.29960860
d Force = 0.2059984E+00[ 0.647E-01, 0.347E+00] d Energy = 0.2059658E+00 0.327E-04
d Force =-0.6563599E+00[ 0.298E+00,-0.161E+01] d Ewald =-0.6565662E+00 0.206E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.205966 1 .order -0.205998 -0.347344 -0.064652
(g-gl).g = 0.532E+00 g.g = 0.553E+00 gl.gl = 0.805E+00
g(Force) = 0.553E+00 g(Stress)= 0.000E+00 ortho = 0.568E-04
gamma = 0.66126
trial = 0.62837
opt step = 0.77208 (harmonic = 0.77208) maximal distance =0.06425276
next E = -785.279303 (d E = -0.21339)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.7049343E-02 (-0.6301329E+00)
number of electron 577.9999613 magnetization
augmentation part 8.5186548 magnetization
free energy = -0.785264820081E+03 energy without entropy= -0.785347285126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.1583305E-01 (-0.1760488E-01)
number of electron 577.9999613 magnetization
augmentation part 8.5216842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
0.7672
free energy = -0.785280653132E+03 energy without entropy= -0.785364406796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.8220456E-03 (-0.3410375E-03)
number of electron 577.9999613 magnetization
augmentation part 8.5217678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
1.1054 1.1054
free energy = -0.785279831086E+03 energy without entropy= -0.785362002493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.1358697E-03 (-0.4041630E-03)
number of electron 577.9999613 magnetization
augmentation part 8.5207855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
1.7555 1.0768 0.4053
free energy = -0.785279966956E+03 energy without entropy= -0.785365510832E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.6404861E-03 (-0.2866669E-03)
number of electron 577.9999613 magnetization
augmentation part 8.5221580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9699
1.8959 1.0011 0.6258 0.3570
free energy = -0.785279326470E+03 energy without entropy= -0.785362067185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.8168536E-06 (-0.5316345E-04)
number of electron 577.9999613 magnetization
augmentation part 8.5194914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
1.9538 0.9249 0.7817 0.7817 0.3530
free energy = -0.785279325653E+03 energy without entropy= -0.785362395227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.1343398E-04 (-0.1846335E-04)
number of electron 577.9999613 magnetization
augmentation part 8.5201785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9966
2.1481 0.9475 0.9475 0.7885 0.7885 0.3598
free energy = -0.785279312219E+03 energy without entropy= -0.785362462918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.9898333E-05 (-0.7508553E-05)
number of electron 577.9999613 magnetization
augmentation part 8.5201785 magnetization
free energy = -0.785279322117E+03 energy without entropy= -0.785362439758E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5804 2 -92.4986 3 -91.0928 4 -91.0192 5 -91.2579
6 -93.1352 7 -91.1652 8 -92.7529 9 -91.1479 10 -91.0681
11 -91.4317 12 -92.6291 13 -91.1255 14 -93.0263 15 -90.9588
16 -91.0622 17 -91.3855 18 -92.3225 19 -91.1731 20 -92.9269
21 -91.0389 22 -90.9011 23 -91.1031 24 -91.1425 25 -91.0896
26 -91.4909 27 -90.9622 28 -92.7826 29 -91.1585 30 -92.8595
31 -91.0769 32 -91.1529 33 -91.7188 34 -90.9195 35 -91.3494
36 -92.5806 37 -91.1532 38 -92.8196 39 -91.2114 40 -90.9886
41 -91.2935 42 -90.9490 43 -91.1841 44 -92.6555 45 -91.2248
46 -92.7365 47 -91.1419 48 -91.0486 49 -91.2701 50 -91.0378
51 -91.3201 52 -93.1652 53 -91.1602 54 -92.7722 55 -91.0936
56 -91.3107 57 -91.2161 58 -91.2453 59 -91.1857 60 -91.3291
61 -91.2058 62 -91.2551 63 -91.1375 64 -91.2835 65 -79.4502
66 -77.9766 67 -79.5306 68 -79.1908 69 -79.8302 70 -77.4239
71 -79.5076 72 -79.3848 73 -79.4663 74 -79.2307 75 -78.0512
76 -78.8150 77 -79.5628 78 -79.2249 79 -77.9195 80 -78.7956
81 -77.3958 82 -78.1260 83 -78.4919 84 -78.8567 85 -78.9709
86 -78.8299 87 -78.6904 88 -78.5180 89 -77.7106 90 -79.6788
91 -78.7799 92 -78.6246 93 -78.3182 94 -80.2948 95 -78.1395
96 -78.3582 97 -79.4148 98 -79.2802 99 -79.4122 100 -78.3645
101 -78.4743 102 -83.4782 103 -82.7177 104 -83.5321 105 -83.0406
106 -83.5416 107 -82.8755 108 -82.3583 109 -82.6364 110 -82.7320
111 -82.6477 112 -82.7512 113 -82.4877 114 -83.0162 115 -83.4448
116 -82.6369 117 -83.0024 118 -83.4317 119 -82.6226 120 -83.0904
121 -83.0142 122 -83.1032 123 -82.9484 124 -82.6784 125 -83.1382
126 -55.5332 127 -56.3832 128 -57.9170 129 -56.2607 130 -39.0659
131 -39.0486 132 -39.0861 133 -39.7414 134 -40.0311 135 -39.5901
136 -39.8688 137 -39.3507 138 -39.0426 139 -39.5125 140 -39.6652
141 -39.5630
E-fermi : -2.0237 XC(G=0): -3.2157 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.8567 2.00000
3 -23.7010 2.00000
4 -23.6395 2.00000
5 -23.6206 2.00000
6 -23.5332 2.00000
7 -23.4983 2.00000
8 -23.3824 2.00000
9 -23.3234 2.00000
10 -23.2606 2.00000
11 -23.2373 2.00000
12 -23.1990 2.00000
13 -23.0944 2.00000
14 -23.0485 2.00000
15 -22.7931 2.00000
16 -22.7071 2.00000
17 -22.5960 2.00000
18 -22.3995 2.00000
19 -22.2588 2.00000
20 -22.2139 2.00000
21 -22.1665 2.00000
22 -22.1327 2.00000
23 -22.0945 2.00000
24 -21.8515 2.00000
25 -21.8431 2.00000
26 -21.7391 2.00000
27 -21.6679 2.00000
28 -21.5467 2.00000
29 -21.5044 2.00000
30 -21.4172 2.00000
31 -21.4004 2.00000
32 -21.3884 2.00000
33 -21.2844 2.00000
34 -21.2661 2.00000
35 -21.0625 2.00000
36 -20.7808 2.00000
37 -20.7383 2.00000
38 -17.0249 2.00000
39 -14.9068 2.00000
40 -14.4504 2.00000
41 -13.2519 2.00000
42 -13.0622 2.00000
43 -13.0171 2.00000
44 -12.6857 2.00000
45 -12.6343 2.00000
46 -12.5539 2.00000
47 -12.5282 2.00000
48 -12.4994 2.00000
49 -12.4813 2.00000
50 -12.3890 2.00000
51 -12.3065 2.00000
52 -12.2857 2.00000
53 -12.2175 2.00000
54 -12.1441 2.00000
55 -11.9747 2.00000
56 -11.8981 2.00000
57 -11.8132 2.00000
58 -11.7276 2.00000
59 -11.6642 2.00000
60 -11.6257 2.00000
61 -11.5226 2.00000
62 -11.5080 2.00000
63 -11.4372 2.00000
64 -11.3483 2.00000
65 -11.2978 2.00000
66 -11.2568 2.00000
67 -11.2384 2.00000
68 -11.1560 2.00000
69 -11.1240 2.00000
70 -11.0375 2.00000
71 -11.0101 2.00000
72 -10.9877 2.00000
73 -10.9641 2.00000
74 -10.8238 2.00000
75 -10.6952 2.00000
76 -10.6037 2.00000
77 -10.5171 2.00000
78 -10.4812 2.00000
79 -10.4391 2.00000
80 -10.3345 2.00000
81 -10.2906 2.00000
82 -10.2388 2.00000
83 -10.2163 2.00000
84 -10.1844 2.00000
85 -10.1424 2.00000
86 -10.1038 2.00000
87 -10.0091 2.00000
88 -9.9745 2.00000
89 -9.9434 2.00000
90 -9.8762 2.00000
91 -9.8241 2.00000
92 -9.7687 2.00000
93 -9.7478 2.00000
94 -9.7272 2.00000
95 -9.6853 2.00000
96 -9.6102 2.00000
97 -9.6033 2.00000
98 -9.5754 2.00000
99 -9.5548 2.00000
100 -9.5124 2.00000
101 -9.4667 2.00000
102 -9.4338 2.00000
103 -9.3875 2.00000
104 -9.3494 2.00000
105 -9.2594 2.00000
106 -9.2221 2.00000
107 -9.1816 2.00000
108 -9.1689 2.00000
109 -9.1048 2.00000
110 -9.0763 2.00000
111 -9.0528 2.00000
112 -8.9864 2.00000
113 -8.9673 2.00000
114 -8.9150 2.00000
115 -8.8404 2.00000
116 -8.8130 2.00000
117 -8.7948 2.00000
118 -8.7255 2.00000
119 -8.7166 2.00000
120 -8.6467 2.00000
121 -8.6237 2.00000
122 -8.5866 2.00000
123 -8.5414 2.00000
124 -8.5155 2.00000
125 -8.5029 2.00000
126 -8.4818 2.00000
127 -8.4395 2.00000
128 -8.3998 2.00000
129 -8.3812 2.00000
130 -8.3729 2.00000
131 -8.2968 2.00000
132 -8.2869 2.00000
133 -8.2321 2.00000
134 -8.2177 2.00000
135 -8.1675 2.00000
136 -8.1299 2.00000
137 -8.1101 2.00000
138 -8.0609 2.00000
139 -8.0347 2.00000
140 -7.9665 2.00000
141 -7.9592 2.00000
142 -7.9320 2.00000
143 -7.9125 2.00000
144 -7.8845 2.00000
145 -7.8203 2.00000
146 -7.7871 2.00000
147 -7.7573 2.00000
148 -7.7256 2.00000
149 -7.6700 2.00000
150 -7.6338 2.00000
151 -7.5674 2.00000
152 -7.5158 2.00000
153 -7.4682 2.00000
154 -7.4521 2.00000
155 -7.3929 2.00000
156 -7.3468 2.00000
157 -7.3052 2.00000
158 -7.2863 2.00000
159 -7.2562 2.00000
160 -7.2310 2.00000
161 -7.1954 2.00000
162 -7.1709 2.00000
163 -7.1340 2.00000
164 -7.1274 2.00000
165 -7.1142 2.00000
166 -7.0983 2.00000
167 -7.0676 2.00000
168 -7.0294 2.00000
169 -7.0229 2.00000
170 -6.9822 2.00000
171 -6.9672 2.00000
172 -6.9162 2.00000
173 -6.8911 2.00000
174 -6.8719 2.00000
175 -6.8531 2.00000
176 -6.8429 2.00000
177 -6.8284 2.00000
178 -6.8097 2.00000
179 -6.7617 2.00000
180 -6.7324 2.00000
181 -6.6824 2.00000
182 -6.6067 2.00000
183 -6.5725 2.00000
184 -6.5582 2.00000
185 -6.5093 2.00000
186 -6.4974 2.00000
187 -6.4433 2.00000
188 -6.4182 2.00000
189 -6.3958 2.00000
190 -6.3867 2.00000
191 -6.3508 2.00000
192 -6.3090 2.00000
193 -6.2615 2.00000
194 -6.2330 2.00000
195 -6.2181 2.00000
196 -6.1825 2.00000
197 -6.1752 2.00000
198 -6.1150 2.00000
199 -6.0951 2.00000
200 -6.0733 2.00000
201 -6.0509 2.00000
202 -6.0072 2.00000
203 -5.9873 2.00000
204 -5.9794 2.00000
205 -5.9403 2.00000
206 -5.9176 2.00000
207 -5.9074 2.00000
208 -5.8703 2.00000
209 -5.8418 2.00000
210 -5.8050 2.00000
211 -5.7828 2.00000
212 -5.7086 2.00000
213 -5.6710 2.00000
214 -5.6574 2.00000
215 -5.6138 2.00000
216 -5.5738 2.00000
217 -5.5301 2.00000
218 -5.4810 2.00000
219 -5.4025 2.00000
220 -5.3893 2.00000
221 -5.3550 2.00000
222 -5.3218 2.00000
223 -5.2941 2.00000
224 -5.2276 2.00000
225 -5.1924 2.00000
226 -5.1221 2.00000
227 -5.0179 2.00000
228 -5.0035 2.00000
229 -4.8952 2.00000
230 -4.8037 2.00000
231 -4.7500 2.00000
232 -4.7323 2.00000
233 -4.7097 2.00000
234 -4.5615 2.00000
235 -4.5345 2.00000
236 -4.5288 2.00000
237 -4.4630 2.00000
238 -4.4583 2.00000
239 -4.4478 2.00000
240 -4.3926 2.00000
241 -4.3659 2.00000
242 -4.3515 2.00000
243 -4.3170 2.00000
244 -4.2774 2.00000
245 -4.2062 2.00000
246 -4.1706 2.00000
247 -4.1556 2.00000
248 -4.1482 2.00000
249 -4.1005 2.00000
250 -4.0277 2.00000
251 -4.0132 2.00000
252 -3.9131 2.00000
253 -3.8959 2.00000
254 -3.7850 2.00000
255 -3.7219 2.00000
256 -3.7111 2.00000
257 -3.6904 2.00000
258 -3.6770 2.00000
259 -3.5893 2.00000
260 -3.5365 2.00000
261 -3.4070 2.00000
262 -3.3237 2.00000
263 -3.2918 2.00000
264 -3.1839 2.00000
265 -3.0806 2.00000
266 -3.0339 2.00000
267 -3.0017 2.00000
268 -2.8618 2.00000
269 -2.8397 2.00000
270 -2.7765 2.00000
271 -2.7418 2.00000
272 -2.7058 2.00002
273 -2.6759 2.00004
274 -2.6466 2.00010
275 -2.6352 2.00013
276 -2.6062 2.00030
277 -2.5663 2.00085
278 -2.5178 2.00264
279 -2.4395 2.01227
280 -2.4255 2.01552
281 -2.4028 2.02207
282 -2.3982 2.02360
283 -2.3512 2.04264
284 -2.3333 2.05094
285 -2.3087 2.06163
286 -2.1678 1.93380
287 -2.1170 1.70233
288 -2.0766 1.43117
289 -2.0304 1.05698
290 -1.9936 0.74893
291 -1.9700 0.56343
292 -1.9123 0.20068
293 -1.7515 -0.06620
294 -1.6827 -0.03667
295 -1.6371 -0.01975
296 -1.5360 -0.00304
297 -1.4747 -0.00072
298 -1.4076 -0.00012
299 -1.3500 -0.00002
300 -1.2888 -0.00000
301 -1.2742 -0.00000
302 -1.1664 -0.00000
303 -1.1015 -0.00000
304 -1.0572 -0.00000
305 -0.9991 -0.00000
306 -0.9588 -0.00000
307 -0.9155 -0.00000
308 -0.8159 -0.00000
309 -0.7797 -0.00000
310 -0.7446 -0.00000
311 -0.7255 -0.00000
312 -0.6488 -0.00000
313 -0.5921 -0.00000
314 -0.5469 -0.00000
315 -0.4413 -0.00000
316 -0.4151 -0.00000
317 -0.4036 -0.00000
318 -0.3843 -0.00000
319 -0.2955 -0.00000
320 -0.2525 -0.00000
321 -0.2232 -0.00000
322 -0.1599 -0.00000
323 -0.1532 -0.00000
324 -0.0777 -0.00000
325 -0.0422 -0.00000
326 0.0748 -0.00000
327 0.0914 -0.00000
328 0.1164 -0.00000
329 0.1514 -0.00000
330 0.1884 -0.00000
331 0.2786 -0.00000
332 0.2875 -0.00000
333 0.3379 -0.00000
334 0.3698 -0.00000
335 0.3994 -0.00000
336 0.4360 -0.00000
337 0.4734 -0.00000
338 0.5030 -0.00000
339 0.5871 -0.00000
340 0.6203 -0.00000
341 0.6371 -0.00000
342 0.6767 -0.00000
343 0.6917 -0.00000
344 0.7382 -0.00000
345 0.7511 -0.00000
346 0.7857 -0.00000
347 0.8028 -0.00000
348 0.8599 -0.00000
349 0.9306 -0.00000
350 0.9507 -0.00000
351 0.9630 -0.00000
352 0.9856 -0.00000
353 1.0630 -0.00000
354 1.0763 -0.00000
355 1.1023 -0.00000
356 1.1779 -0.00000
357 1.1850 -0.00000
358 1.2590 -0.00000
359 1.2937 -0.00000
360 1.3541 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.8532 2.00000
3 -23.7047 2.00000
4 -23.6454 2.00000
5 -23.6245 2.00000
6 -23.5309 2.00000
7 -23.4933 2.00000
8 -23.3821 2.00000
9 -23.3122 2.00000
10 -23.2636 2.00000
11 -23.2344 2.00000
12 -23.2022 2.00000
13 -23.1086 2.00000
14 -23.0396 2.00000
15 -22.7928 2.00000
16 -22.7063 2.00000
17 -22.5958 2.00000
18 -22.4036 2.00000
19 -22.2544 2.00000
20 -22.2171 2.00000
21 -22.1670 2.00000
22 -22.1309 2.00000
23 -22.0926 2.00000
24 -21.8522 2.00000
25 -21.8434 2.00000
26 -21.7427 2.00000
27 -21.6687 2.00000
28 -21.5423 2.00000
29 -21.5043 2.00000
30 -21.4176 2.00000
31 -21.4005 2.00000
32 -21.3884 2.00000
33 -21.2845 2.00000
34 -21.2662 2.00000
35 -21.0624 2.00000
36 -20.7809 2.00000
37 -20.7382 2.00000
38 -17.0249 2.00000
39 -14.9068 2.00000
40 -14.4504 2.00000
41 -13.1760 2.00000
42 -13.0391 2.00000
43 -12.9511 2.00000
44 -12.8786 2.00000
45 -12.8324 2.00000
46 -12.6515 2.00000
47 -12.5869 2.00000
48 -12.5007 2.00000
49 -12.4216 2.00000
50 -12.3470 2.00000
51 -12.2141 2.00000
52 -12.1471 2.00000
53 -12.0839 2.00000
54 -12.0464 2.00000
55 -11.9739 2.00000
56 -11.8361 2.00000
57 -11.7717 2.00000
58 -11.7420 2.00000
59 -11.6702 2.00000
60 -11.6381 2.00000
61 -11.5570 2.00000
62 -11.5249 2.00000
63 -11.4712 2.00000
64 -11.3911 2.00000
65 -11.3438 2.00000
66 -11.2973 2.00000
67 -11.2616 2.00000
68 -11.2081 2.00000
69 -11.1527 2.00000
70 -11.1289 2.00000
71 -11.0873 2.00000
72 -10.9873 2.00000
73 -10.8081 2.00000
74 -10.6861 2.00000
75 -10.6607 2.00000
76 -10.6036 2.00000
77 -10.5122 2.00000
78 -10.4651 2.00000
79 -10.4127 2.00000
80 -10.3567 2.00000
81 -10.2582 2.00000
82 -10.2460 2.00000
83 -10.1963 2.00000
84 -10.1781 2.00000
85 -10.1493 2.00000
86 -10.1003 2.00000
87 -10.0684 2.00000
88 -9.9885 2.00000
89 -9.9670 2.00000
90 -9.8985 2.00000
91 -9.8673 2.00000
92 -9.8264 2.00000
93 -9.8002 2.00000
94 -9.7412 2.00000
95 -9.7231 2.00000
96 -9.6798 2.00000
97 -9.6159 2.00000
98 -9.5898 2.00000
99 -9.5473 2.00000
100 -9.5029 2.00000
101 -9.4719 2.00000
102 -9.4496 2.00000
103 -9.4027 2.00000
104 -9.3344 2.00000
105 -9.3156 2.00000
106 -9.2423 2.00000
107 -9.1907 2.00000
108 -9.1514 2.00000
109 -9.1181 2.00000
110 -9.0792 2.00000
111 -9.0503 2.00000
112 -9.0180 2.00000
113 -8.9660 2.00000
114 -8.9080 2.00000
115 -8.8731 2.00000
116 -8.8274 2.00000
117 -8.7433 2.00000
118 -8.7103 2.00000
119 -8.6938 2.00000
120 -8.6672 2.00000
121 -8.6020 2.00000
122 -8.5747 2.00000
123 -8.5474 2.00000
124 -8.5044 2.00000
125 -8.4755 2.00000
126 -8.4234 2.00000
127 -8.4043 2.00000
128 -8.3630 2.00000
129 -8.3564 2.00000
130 -8.3044 2.00000
131 -8.2875 2.00000
132 -8.2458 2.00000
133 -8.1649 2.00000
134 -8.1454 2.00000
135 -8.1288 2.00000
136 -8.0918 2.00000
137 -8.0685 2.00000
138 -8.0441 2.00000
139 -7.9980 2.00000
140 -7.9887 2.00000
141 -7.9402 2.00000
142 -7.8976 2.00000
143 -7.8781 2.00000
144 -7.8346 2.00000
145 -7.7886 2.00000
146 -7.7583 2.00000
147 -7.7119 2.00000
148 -7.6811 2.00000
149 -7.6146 2.00000
150 -7.5861 2.00000
151 -7.5532 2.00000
152 -7.5154 2.00000
153 -7.4725 2.00000
154 -7.4378 2.00000
155 -7.4222 2.00000
156 -7.3968 2.00000
157 -7.3363 2.00000
158 -7.3213 2.00000
159 -7.2750 2.00000
160 -7.2512 2.00000
161 -7.2294 2.00000
162 -7.2040 2.00000
163 -7.1829 2.00000
164 -7.1552 2.00000
165 -7.1357 2.00000
166 -7.1053 2.00000
167 -7.0761 2.00000
168 -7.0590 2.00000
169 -7.0314 2.00000
170 -6.9834 2.00000
171 -6.9654 2.00000
172 -6.9239 2.00000
173 -6.8724 2.00000
174 -6.8704 2.00000
175 -6.8540 2.00000
176 -6.8515 2.00000
177 -6.8428 2.00000
178 -6.8035 2.00000
179 -6.7780 2.00000
180 -6.7494 2.00000
181 -6.7331 2.00000
182 -6.7006 2.00000
183 -6.6322 2.00000
184 -6.5891 2.00000
185 -6.5657 2.00000
186 -6.5438 2.00000
187 -6.4700 2.00000
188 -6.4614 2.00000
189 -6.4315 2.00000
190 -6.4122 2.00000
191 -6.3776 2.00000
192 -6.3605 2.00000
193 -6.3361 2.00000
194 -6.2687 2.00000
195 -6.2387 2.00000
196 -6.2051 2.00000
197 -6.1809 2.00000
198 -6.1624 2.00000
199 -6.0995 2.00000
200 -6.0748 2.00000
201 -6.0216 2.00000
202 -5.9990 2.00000
203 -5.9763 2.00000
204 -5.9476 2.00000
205 -5.9294 2.00000
206 -5.9189 2.00000
207 -5.8683 2.00000
208 -5.8514 2.00000
209 -5.8146 2.00000
210 -5.7933 2.00000
211 -5.7274 2.00000
212 -5.6721 2.00000
213 -5.6330 2.00000
214 -5.6053 2.00000
215 -5.5591 2.00000
216 -5.5353 2.00000
217 -5.4829 2.00000
218 -5.4363 2.00000
219 -5.3962 2.00000
220 -5.3685 2.00000
221 -5.3288 2.00000
222 -5.2793 2.00000
223 -5.1948 2.00000
224 -5.1853 2.00000
225 -5.1363 2.00000
226 -5.1020 2.00000
227 -5.0617 2.00000
228 -5.0127 2.00000
229 -4.9778 2.00000
230 -4.9327 2.00000
231 -4.8714 2.00000
232 -4.8294 2.00000
233 -4.8215 2.00000
234 -4.7011 2.00000
235 -4.6752 2.00000
236 -4.6618 2.00000
237 -4.6075 2.00000
238 -4.5750 2.00000
239 -4.5127 2.00000
240 -4.4859 2.00000
241 -4.4223 2.00000
242 -4.3515 2.00000
243 -4.2803 2.00000
244 -4.2107 2.00000
245 -4.1393 2.00000
246 -4.1105 2.00000
247 -4.0072 2.00000
248 -3.9882 2.00000
249 -3.9613 2.00000
250 -3.9115 2.00000
251 -3.8579 2.00000
252 -3.8326 2.00000
253 -3.8053 2.00000
254 -3.7572 2.00000
255 -3.7053 2.00000
256 -3.6538 2.00000
257 -3.6097 2.00000
258 -3.5622 2.00000
259 -3.4888 2.00000
260 -3.4541 2.00000
261 -3.4124 2.00000
262 -3.3646 2.00000
263 -3.2929 2.00000
264 -3.2270 2.00000
265 -3.2017 2.00000
266 -3.0804 2.00000
267 -2.9417 2.00000
268 -2.9137 2.00000
269 -2.8967 2.00000
270 -2.8477 2.00000
271 -2.8143 2.00000
272 -2.7513 2.00000
273 -2.7087 2.00001
274 -2.6340 2.00014
275 -2.6016 2.00034
276 -2.5611 2.00096
277 -2.5018 2.00372
278 -2.4886 2.00488
279 -2.4686 2.00724
280 -2.4329 2.01372
281 -2.3899 2.02652
282 -2.3349 2.05020
283 -2.3070 2.06231
284 -2.2577 2.06993
285 -2.2223 2.04880
286 -2.1963 2.00907
287 -2.1756 1.95813
288 -2.1290 1.76868
289 -2.0699 1.37999
290 -1.9899 0.71853
291 -1.9032 0.15778
292 -1.8282 -0.04516
293 -1.7833 -0.07075
294 -1.7502 -0.06579
295 -1.6744 -0.03317
296 -1.6012 -0.01093
297 -1.5589 -0.00491
298 -1.4497 -0.00038
299 -1.4180 -0.00016
300 -1.3522 -0.00002
301 -1.2954 -0.00000
302 -1.2107 -0.00000
303 -1.1548 -0.00000
304 -1.0587 -0.00000
305 -0.9988 -0.00000
306 -0.9540 -0.00000
307 -0.8618 -0.00000
308 -0.8334 -0.00000
309 -0.7798 -0.00000
310 -0.7488 -0.00000
311 -0.6941 -0.00000
312 -0.6305 -0.00000
313 -0.5341 -0.00000
314 -0.5251 -0.00000
315 -0.4696 -0.00000
316 -0.4226 -0.00000
317 -0.3369 -0.00000
318 -0.2885 -0.00000
319 -0.2627 -0.00000
320 -0.2128 -0.00000
321 -0.1484 -0.00000
322 -0.1109 -0.00000
323 -0.0790 -0.00000
324 -0.0412 -0.00000
325 -0.0021 -0.00000
326 0.0577 -0.00000
327 0.0910 -0.00000
328 0.1101 -0.00000
329 0.1617 -0.00000
330 0.1948 -0.00000
331 0.2319 -0.00000
332 0.2787 -0.00000
333 0.3151 -0.00000
334 0.3549 -0.00000
335 0.4161 -0.00000
336 0.4546 -0.00000
337 0.4857 -0.00000
338 0.5162 -0.00000
339 0.5584 -0.00000
340 0.6168 -0.00000
341 0.6415 -0.00000
342 0.6865 -0.00000
343 0.7090 -0.00000
344 0.7737 -0.00000
345 0.7899 -0.00000
346 0.8125 -0.00000
347 0.8593 -0.00000
348 0.9255 -0.00000
349 0.9556 -0.00000
350 0.9968 -0.00000
351 1.0204 -0.00000
352 1.0282 -0.00000
353 1.0747 -0.00000
354 1.1077 -0.00000
355 1.1196 -0.00000
356 1.1510 -0.00000
357 1.2037 -0.00000
358 1.2291 -0.00000
359 1.2575 -0.00000
360 1.2926 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.1974 2.00000
2 -23.8567 2.00000
3 -23.7004 2.00000
4 -23.6421 2.00000
5 -23.6192 2.00000
6 -23.5323 2.00000
7 -23.4978 2.00000
8 -23.3810 2.00000
9 -23.3246 2.00000
10 -23.2718 2.00000
11 -23.2240 2.00000
12 -23.2004 2.00000
13 -23.1003 2.00000
14 -23.0440 2.00000
15 -22.7932 2.00000
16 -22.7074 2.00000
17 -22.5961 2.00000
18 -22.3999 2.00000
19 -22.2565 2.00000
20 -22.2156 2.00000
21 -22.1668 2.00000
22 -22.1336 2.00000
23 -22.0936 2.00000
24 -21.8506 2.00000
25 -21.8439 2.00000
26 -21.7391 2.00000
27 -21.6680 2.00000
28 -21.5468 2.00000
29 -21.5043 2.00000
30 -21.4172 2.00000
31 -21.4004 2.00000
32 -21.3884 2.00000
33 -21.2843 2.00000
34 -21.2661 2.00000
35 -21.0625 2.00000
36 -20.7808 2.00000
37 -20.7382 2.00000
38 -17.0249 2.00000
39 -14.9068 2.00000
40 -14.4504 2.00000
41 -13.2379 2.00000
42 -13.1270 2.00000
43 -12.9426 2.00000
44 -12.7422 2.00000
45 -12.5993 2.00000
46 -12.5607 2.00000
47 -12.5264 2.00000
48 -12.4964 2.00000
49 -12.4533 2.00000
50 -12.3950 2.00000
51 -12.3198 2.00000
52 -12.3003 2.00000
53 -12.2536 2.00000
54 -12.1326 2.00000
55 -11.9497 2.00000
56 -11.8207 2.00000
57 -11.8063 2.00000
58 -11.7369 2.00000
59 -11.6773 2.00000
60 -11.6382 2.00000
61 -11.6050 2.00000
62 -11.4874 2.00000
63 -11.4277 2.00000
64 -11.3548 2.00000
65 -11.3104 2.00000
66 -11.2969 2.00000
67 -11.2080 2.00000
68 -11.1895 2.00000
69 -11.1230 2.00000
70 -11.0865 2.00000
71 -11.0241 2.00000
72 -10.9430 2.00000
73 -10.8920 2.00000
74 -10.7234 2.00000
75 -10.6686 2.00000
76 -10.6050 2.00000
77 -10.5062 2.00000
78 -10.4964 2.00000
79 -10.4479 2.00000
80 -10.3723 2.00000
81 -10.2995 2.00000
82 -10.2683 2.00000
83 -10.2168 2.00000
84 -10.1861 2.00000
85 -10.1721 2.00000
86 -10.0924 2.00000
87 -10.0340 2.00000
88 -10.0063 2.00000
89 -9.9495 2.00000
90 -9.8975 2.00000
91 -9.8360 2.00000
92 -9.7680 2.00000
93 -9.7392 2.00000
94 -9.7164 2.00000
95 -9.6949 2.00000
96 -9.6172 2.00000
97 -9.5956 2.00000
98 -9.5870 2.00000
99 -9.5144 2.00000
100 -9.4978 2.00000
101 -9.4627 2.00000
102 -9.4046 2.00000
103 -9.3838 2.00000
104 -9.3359 2.00000
105 -9.3022 2.00000
106 -9.1886 2.00000
107 -9.1605 2.00000
108 -9.1336 2.00000
109 -9.1113 2.00000
110 -9.0784 2.00000
111 -9.0317 2.00000
112 -9.0051 2.00000
113 -8.9765 2.00000
114 -8.9338 2.00000
115 -8.8423 2.00000
116 -8.8128 2.00000
117 -8.7960 2.00000
118 -8.7184 2.00000
119 -8.6939 2.00000
120 -8.6460 2.00000
121 -8.6165 2.00000
122 -8.5734 2.00000
123 -8.5638 2.00000
124 -8.5237 2.00000
125 -8.5045 2.00000
126 -8.4699 2.00000
127 -8.4501 2.00000
128 -8.4149 2.00000
129 -8.3974 2.00000
130 -8.3740 2.00000
131 -8.3115 2.00000
132 -8.2904 2.00000
133 -8.2414 2.00000
134 -8.2199 2.00000
135 -8.1676 2.00000
136 -8.1208 2.00000
137 -8.1031 2.00000
138 -8.0775 2.00000
139 -8.0181 2.00000
140 -8.0045 2.00000
141 -7.9772 2.00000
142 -7.9522 2.00000
143 -7.8844 2.00000
144 -7.8574 2.00000
145 -7.8129 2.00000
146 -7.7676 2.00000
147 -7.7417 2.00000
148 -7.7072 2.00000
149 -7.6692 2.00000
150 -7.6277 2.00000
151 -7.5944 2.00000
152 -7.5403 2.00000
153 -7.4720 2.00000
154 -7.4381 2.00000
155 -7.3974 2.00000
156 -7.3431 2.00000
157 -7.3044 2.00000
158 -7.2688 2.00000
159 -7.2563 2.00000
160 -7.2075 2.00000
161 -7.1875 2.00000
162 -7.1751 2.00000
163 -7.1566 2.00000
164 -7.1304 2.00000
165 -7.1198 2.00000
166 -7.0852 2.00000
167 -7.0691 2.00000
168 -7.0334 2.00000
169 -7.0160 2.00000
170 -6.9727 2.00000
171 -6.9591 2.00000
172 -6.9158 2.00000
173 -6.8913 2.00000
174 -6.8718 2.00000
175 -6.8531 2.00000
176 -6.8429 2.00000
177 -6.8336 2.00000
178 -6.7899 2.00000
179 -6.7587 2.00000
180 -6.7238 2.00000
181 -6.6797 2.00000
182 -6.6403 2.00000
183 -6.5853 2.00000
184 -6.5514 2.00000
185 -6.5383 2.00000
186 -6.5012 2.00000
187 -6.4857 2.00000
188 -6.4352 2.00000
189 -6.4007 2.00000
190 -6.3670 2.00000
191 -6.3445 2.00000
192 -6.3027 2.00000
193 -6.2788 2.00000
194 -6.2375 2.00000
195 -6.2177 2.00000
196 -6.2024 2.00000
197 -6.1677 2.00000
198 -6.1299 2.00000
199 -6.0973 2.00000
200 -6.0775 2.00000
201 -6.0498 2.00000
202 -6.0258 2.00000
203 -5.9914 2.00000
204 -5.9768 2.00000
205 -5.9416 2.00000
206 -5.9270 2.00000
207 -5.8974 2.00000
208 -5.8802 2.00000
209 -5.8409 2.00000
210 -5.7980 2.00000
211 -5.7736 2.00000
212 -5.6968 2.00000
213 -5.6682 2.00000
214 -5.6295 2.00000
215 -5.6151 2.00000
216 -5.6009 2.00000
217 -5.5365 2.00000
218 -5.5222 2.00000
219 -5.4344 2.00000
220 -5.3897 2.00000
221 -5.3661 2.00000
222 -5.3499 2.00000
223 -5.2042 2.00000
224 -5.1785 2.00000
225 -5.0863 2.00000
226 -5.0457 2.00000
227 -4.9821 2.00000
228 -4.8783 2.00000
229 -4.8541 2.00000
230 -4.7708 2.00000
231 -4.7240 2.00000
232 -4.7122 2.00000
233 -4.6782 2.00000
234 -4.6426 2.00000
235 -4.5623 2.00000
236 -4.5406 2.00000
237 -4.5096 2.00000
238 -4.4949 2.00000
239 -4.4606 2.00000
240 -4.4400 2.00000
241 -4.3981 2.00000
242 -4.3557 2.00000
243 -4.3507 2.00000
244 -4.2772 2.00000
245 -4.2574 2.00000
246 -4.2257 2.00000
247 -4.1630 2.00000
248 -4.1489 2.00000
249 -4.1257 2.00000
250 -4.0848 2.00000
251 -4.0401 2.00000
252 -3.9924 2.00000
253 -3.9521 2.00000
254 -3.8744 2.00000
255 -3.7158 2.00000
256 -3.6945 2.00000
257 -3.6112 2.00000
258 -3.5562 2.00000
259 -3.4861 2.00000
260 -3.4779 2.00000
261 -3.4196 2.00000
262 -3.3287 2.00000
263 -3.2839 2.00000
264 -3.2230 2.00000
265 -3.1810 2.00000
266 -3.0016 2.00000
267 -2.9232 2.00000
268 -2.8768 2.00000
269 -2.8193 2.00000
270 -2.7701 2.00000
271 -2.7475 2.00000
272 -2.6930 2.00002
273 -2.6690 2.00005
274 -2.6385 2.00012
275 -2.5921 2.00044
276 -2.5786 2.00062
277 -2.5283 2.00209
278 -2.5031 2.00362
279 -2.4780 2.00604
280 -2.4701 2.00703
281 -2.4250 2.01563
282 -2.4134 2.01881
283 -2.3636 2.03710
284 -2.3375 2.04898
285 -2.3128 2.05999
286 -2.2884 2.06830
287 -2.2737 2.07073
288 -2.1645 1.92266
289 -2.1078 1.64695
290 -1.8706 0.03866
291 -1.8064 -0.06385
292 -1.7277 -0.05710
293 -1.7115 -0.04976
294 -1.6477 -0.02313
295 -1.5888 -0.00875
296 -1.5186 -0.00207
297 -1.4915 -0.00110
298 -1.3898 -0.00007
299 -1.3763 -0.00005
300 -1.3253 -0.00001
301 -1.2080 -0.00000
302 -1.1738 -0.00000
303 -1.1234 -0.00000
304 -1.0303 -0.00000
305 -1.0037 -0.00000
306 -0.9125 -0.00000
307 -0.8986 -0.00000
308 -0.8596 -0.00000
309 -0.8011 -0.00000
310 -0.7775 -0.00000
311 -0.7147 -0.00000
312 -0.6589 -0.00000
313 -0.6203 -0.00000
314 -0.5602 -0.00000
315 -0.5170 -0.00000
316 -0.4495 -0.00000
317 -0.4206 -0.00000
318 -0.3555 -0.00000
319 -0.3159 -0.00000
320 -0.2736 -0.00000
321 -0.2021 -0.00000
322 -0.1692 -0.00000
323 -0.0776 -0.00000
324 -0.0584 -0.00000
325 -0.0285 -0.00000
326 0.0080 -0.00000
327 0.1027 -0.00000
328 0.1479 -0.00000
329 0.1965 -0.00000
330 0.2103 -0.00000
331 0.2660 -0.00000
332 0.2839 -0.00000
333 0.3255 -0.00000
334 0.3458 -0.00000
335 0.3686 -0.00000
336 0.3913 -0.00000
337 0.4299 -0.00000
338 0.4710 -0.00000
339 0.5476 -0.00000
340 0.5552 -0.00000
341 0.6092 -0.00000
342 0.6437 -0.00000
343 0.6705 -0.00000
344 0.7251 -0.00000
345 0.7586 -0.00000
346 0.8271 -0.00000
347 0.8583 -0.00000
348 0.8855 -0.00000
349 0.9563 -0.00000
350 0.9668 -0.00000
351 1.0222 -0.00000
352 1.0463 -0.00000
353 1.0849 -0.00000
354 1.1129 -0.00000
355 1.1293 -0.00000
356 1.1849 -0.00000
357 1.2075 -0.00000
358 1.2426 -0.00000
359 1.2867 -0.00000
360 1.3033 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1971 2.00000
2 -23.8532 2.00000
3 -23.7037 2.00000
4 -23.6478 2.00000
5 -23.6243 2.00000
6 -23.5303 2.00000
7 -23.4911 2.00000
8 -23.3807 2.00000
9 -23.3166 2.00000
10 -23.2707 2.00000
11 -23.2225 2.00000
12 -23.2043 2.00000
13 -23.1120 2.00000
14 -23.0370 2.00000
15 -22.7930 2.00000
16 -22.7065 2.00000
17 -22.5959 2.00000
18 -22.4037 2.00000
19 -22.2536 2.00000
20 -22.2172 2.00000
21 -22.1677 2.00000
22 -22.1316 2.00000
23 -22.0917 2.00000
24 -21.8515 2.00000
25 -21.8441 2.00000
26 -21.7427 2.00000
27 -21.6687 2.00000
28 -21.5423 2.00000
29 -21.5043 2.00000
30 -21.4176 2.00000
31 -21.4005 2.00000
32 -21.3883 2.00000
33 -21.2844 2.00000
34 -21.2662 2.00000
35 -21.0624 2.00000
36 -20.7809 2.00000
37 -20.7382 2.00000
38 -17.0249 2.00000
39 -14.9068 2.00000
40 -14.4504 2.00000
41 -13.1627 2.00000
42 -13.0702 2.00000
43 -12.9506 2.00000
44 -12.8858 2.00000
45 -12.7569 2.00000
46 -12.6980 2.00000
47 -12.6150 2.00000
48 -12.5041 2.00000
49 -12.4058 2.00000
50 -12.3294 2.00000
51 -12.2025 2.00000
52 -12.1626 2.00000
53 -12.0984 2.00000
54 -12.0062 2.00000
55 -11.9706 2.00000
56 -11.8514 2.00000
57 -11.7909 2.00000
58 -11.7055 2.00000
59 -11.6807 2.00000
60 -11.6357 2.00000
61 -11.5645 2.00000
62 -11.5486 2.00000
63 -11.4852 2.00000
64 -11.4348 2.00000
65 -11.3698 2.00000
66 -11.3538 2.00000
67 -11.2232 2.00000
68 -11.1779 2.00000
69 -11.1533 2.00000
70 -11.1017 2.00000
71 -10.9812 2.00000
72 -10.8944 2.00000
73 -10.8612 2.00000
74 -10.7765 2.00000
75 -10.6345 2.00000
76 -10.6018 2.00000
77 -10.5113 2.00000
78 -10.4630 2.00000
79 -10.4242 2.00000
80 -10.3439 2.00000
81 -10.2798 2.00000
82 -10.2584 2.00000
83 -10.2271 2.00000
84 -10.1718 2.00000
85 -10.1350 2.00000
86 -10.1160 2.00000
87 -10.0731 2.00000
88 -10.0192 2.00000
89 -9.9568 2.00000
90 -9.9234 2.00000
91 -9.8748 2.00000
92 -9.8040 2.00000
93 -9.7815 2.00000
94 -9.7418 2.00000
95 -9.7102 2.00000
96 -9.6871 2.00000
97 -9.5980 2.00000
98 -9.5891 2.00000
99 -9.5471 2.00000
100 -9.5204 2.00000
101 -9.4575 2.00000
102 -9.4164 2.00000
103 -9.3957 2.00000
104 -9.3709 2.00000
105 -9.3127 2.00000
106 -9.2312 2.00000
107 -9.1825 2.00000
108 -9.1559 2.00000
109 -9.1194 2.00000
110 -9.0723 2.00000
111 -9.0464 2.00000
112 -9.0070 2.00000
113 -8.9517 2.00000
114 -8.9380 2.00000
115 -8.8728 2.00000
116 -8.8254 2.00000
117 -8.7334 2.00000
118 -8.7273 2.00000
119 -8.6948 2.00000
120 -8.6233 2.00000
121 -8.6077 2.00000
122 -8.5697 2.00000
123 -8.5415 2.00000
124 -8.4946 2.00000
125 -8.4812 2.00000
126 -8.4320 2.00000
127 -8.4047 2.00000
128 -8.3828 2.00000
129 -8.3569 2.00000
130 -8.3144 2.00000
131 -8.2910 2.00000
132 -8.2610 2.00000
133 -8.1974 2.00000
134 -8.1499 2.00000
135 -8.1302 2.00000
136 -8.0948 2.00000
137 -8.0657 2.00000
138 -8.0384 2.00000
139 -8.0000 2.00000
140 -7.9651 2.00000
141 -7.9369 2.00000
142 -7.9066 2.00000
143 -7.8774 2.00000
144 -7.8225 2.00000
145 -7.7840 2.00000
146 -7.7558 2.00000
147 -7.6977 2.00000
148 -7.6679 2.00000
149 -7.6140 2.00000
150 -7.5925 2.00000
151 -7.5487 2.00000
152 -7.5120 2.00000
153 -7.4772 2.00000
154 -7.4441 2.00000
155 -7.4243 2.00000
156 -7.3906 2.00000
157 -7.3518 2.00000
158 -7.3157 2.00000
159 -7.2679 2.00000
160 -7.2635 2.00000
161 -7.2441 2.00000
162 -7.2113 2.00000
163 -7.1664 2.00000
164 -7.1573 2.00000
165 -7.1247 2.00000
166 -7.0917 2.00000
167 -7.0744 2.00000
168 -7.0440 2.00000
169 -7.0155 2.00000
170 -6.9797 2.00000
171 -6.9530 2.00000
172 -6.9375 2.00000
173 -6.8805 2.00000
174 -6.8720 2.00000
175 -6.8592 2.00000
176 -6.8529 2.00000
177 -6.8428 2.00000
178 -6.7984 2.00000
179 -6.7831 2.00000
180 -6.7672 2.00000
181 -6.7334 2.00000
182 -6.7078 2.00000
183 -6.6534 2.00000
184 -6.6362 2.00000
185 -6.5740 2.00000
186 -6.5152 2.00000
187 -6.4922 2.00000
188 -6.4678 2.00000
189 -6.4277 2.00000
190 -6.4187 2.00000
191 -6.3788 2.00000
192 -6.3502 2.00000
193 -6.3017 2.00000
194 -6.2758 2.00000
195 -6.2458 2.00000
196 -6.2025 2.00000
197 -6.1795 2.00000
198 -6.1390 2.00000
199 -6.1063 2.00000
200 -6.0863 2.00000
201 -6.0458 2.00000
202 -6.0008 2.00000
203 -5.9813 2.00000
204 -5.9450 2.00000
205 -5.9310 2.00000
206 -5.9053 2.00000
207 -5.8753 2.00000
208 -5.8491 2.00000
209 -5.8087 2.00000
210 -5.7909 2.00000
211 -5.7430 2.00000
212 -5.7110 2.00000
213 -5.6417 2.00000
214 -5.6231 2.00000
215 -5.5593 2.00000
216 -5.5259 2.00000
217 -5.5075 2.00000
218 -5.4392 2.00000
219 -5.3999 2.00000
220 -5.3714 2.00000
221 -5.2990 2.00000
222 -5.2240 2.00000
223 -5.1958 2.00000
224 -5.1558 2.00000
225 -5.1242 2.00000
226 -5.1146 2.00000
227 -5.0188 2.00000
228 -4.9799 2.00000
229 -4.9464 2.00000
230 -4.8912 2.00000
231 -4.8271 2.00000
232 -4.7875 2.00000
233 -4.7719 2.00000
234 -4.7414 2.00000
235 -4.6852 2.00000
236 -4.6302 2.00000
237 -4.5851 2.00000
238 -4.5510 2.00000
239 -4.5184 2.00000
240 -4.4145 2.00000
241 -4.3855 2.00000
242 -4.3647 2.00000
243 -4.3367 2.00000
244 -4.2500 2.00000
245 -4.1960 2.00000
246 -4.1694 2.00000
247 -4.1251 2.00000
248 -4.0845 2.00000
249 -4.0366 2.00000
250 -3.9820 2.00000
251 -3.9376 2.00000
252 -3.8847 2.00000
253 -3.8263 2.00000
254 -3.7244 2.00000
255 -3.6745 2.00000
256 -3.6247 2.00000
257 -3.5866 2.00000
258 -3.5154 2.00000
259 -3.4669 2.00000
260 -3.4114 2.00000
261 -3.3596 2.00000
262 -3.3267 2.00000
263 -3.2553 2.00000
264 -3.2326 2.00000
265 -3.1986 2.00000
266 -3.0743 2.00000
267 -2.9809 2.00000
268 -2.9567 2.00000
269 -2.8988 2.00000
270 -2.8458 2.00000
271 -2.7708 2.00000
272 -2.6922 2.00002
273 -2.6841 2.00003
274 -2.6469 2.00010
275 -2.6115 2.00026
276 -2.5446 2.00143
277 -2.5293 2.00204
278 -2.5027 2.00365
279 -2.4588 2.00870
280 -2.4488 2.01042
281 -2.3942 2.02499
282 -2.3495 2.04343
283 -2.3229 2.05566
284 -2.3157 2.05877
285 -2.2529 2.06881
286 -2.1936 2.00349
287 -2.1654 1.92576
288 -2.0936 1.55372
289 -2.0591 1.29505
290 -2.0307 1.05944
291 -1.9826 0.66025
292 -1.8069 -0.06355
293 -1.7753 -0.07083
294 -1.6908 -0.04027
295 -1.6381 -0.02006
296 -1.5422 -0.00347
297 -1.4635 -0.00054
298 -1.3887 -0.00007
299 -1.3469 -0.00002
300 -1.3184 -0.00001
301 -1.3017 -0.00000
302 -1.2281 -0.00000
303 -1.1803 -0.00000
304 -1.0559 -0.00000
305 -1.0334 -0.00000
306 -0.9753 -0.00000
307 -0.8925 -0.00000
308 -0.8315 -0.00000
309 -0.7765 -0.00000
310 -0.7522 -0.00000
311 -0.6973 -0.00000
312 -0.6229 -0.00000
313 -0.5559 -0.00000
314 -0.5261 -0.00000
315 -0.4637 -0.00000
316 -0.4285 -0.00000
317 -0.3919 -0.00000
318 -0.3242 -0.00000
319 -0.2731 -0.00000
320 -0.2171 -0.00000
321 -0.2135 -0.00000
322 -0.1200 -0.00000
323 -0.0900 -0.00000
324 -0.0425 -0.00000
325 0.0422 -0.00000
326 0.0657 -0.00000
327 0.0999 -0.00000
328 0.1486 -0.00000
329 0.1926 -0.00000
330 0.2186 -0.00000
331 0.2770 -0.00000
332 0.3245 -0.00000
333 0.3612 -0.00000
334 0.4083 -0.00000
335 0.4451 -0.00000
336 0.4666 -0.00000
337 0.5054 -0.00000
338 0.5182 -0.00000
339 0.5489 -0.00000
340 0.5911 -0.00000
341 0.6191 -0.00000
342 0.6469 -0.00000
343 0.6788 -0.00000
344 0.7204 -0.00000
345 0.7299 -0.00000
346 0.7751 -0.00000
347 0.8248 -0.00000
348 0.8535 -0.00000
349 0.8808 -0.00000
350 0.9301 -0.00000
351 0.9757 -0.00000
352 0.9865 -0.00000
353 1.0204 -0.00000
354 1.0413 -0.00000
355 1.0830 -0.00000
356 1.1472 -0.00000
357 1.1732 -0.00000
358 1.2246 -0.00000
359 1.2511 -0.00000
360 1.2730 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.1972 2.00000
2 -23.8532 2.00000
3 -23.7036 2.00000
4 -23.6490 2.00000
5 -23.6229 2.00000
6 -23.5302 2.00000
7 -23.4921 2.00000
8 -23.3809 2.00000
9 -23.3155 2.00000
10 -23.2687 2.00000
11 -23.2252 2.00000
12 -23.2040 2.00000
13 -23.1135 2.00000
14 -23.0354 2.00000
15 -22.7933 2.00000
16 -22.7065 2.00000
17 -22.5959 2.00000
18 -22.4033 2.00000
19 -22.2556 2.00000
20 -22.2154 2.00000
21 -22.1666 2.00000
22 -22.1332 2.00000
23 -22.0914 2.00000
24 -21.8514 2.00000
25 -21.8441 2.00000
26 -21.7427 2.00000
27 -21.6687 2.00000
28 -21.5423 2.00000
29 -21.5043 2.00000
30 -21.4176 2.00000
31 -21.4006 2.00000
32 -21.3884 2.00000
33 -21.2844 2.00000
34 -21.2662 2.00000
35 -21.0624 2.00000
36 -20.7809 2.00000
37 -20.7382 2.00000
38 -17.0249 2.00000
39 -14.9068 2.00000
40 -14.4504 2.00000
41 -13.1760 2.00000
42 -13.0229 2.00000
43 -12.9589 2.00000
44 -12.9067 2.00000
45 -12.8246 2.00000
46 -12.6646 2.00000
47 -12.5315 2.00000
48 -12.5163 2.00000
49 -12.4156 2.00000
50 -12.3541 2.00000
51 -12.2497 2.00000
52 -12.1602 2.00000
53 -12.0627 2.00000
54 -12.0089 2.00000
55 -11.9240 2.00000
56 -11.8640 2.00000
57 -11.8172 2.00000
58 -11.7465 2.00000
59 -11.6771 2.00000
60 -11.6422 2.00000
61 -11.5720 2.00000
62 -11.5271 2.00000
63 -11.4374 2.00000
64 -11.3965 2.00000
65 -11.3693 2.00000
66 -11.3441 2.00000
67 -11.2402 2.00000
68 -11.2266 2.00000
69 -11.1947 2.00000
70 -11.1158 2.00000
71 -11.0352 2.00000
72 -10.8976 2.00000
73 -10.7155 2.00000
74 -10.6990 2.00000
75 -10.6297 2.00000
76 -10.5779 2.00000
77 -10.5542 2.00000
78 -10.4846 2.00000
79 -10.4378 2.00000
80 -10.3899 2.00000
81 -10.3231 2.00000
82 -10.2768 2.00000
83 -10.2279 2.00000
84 -10.1811 2.00000
85 -10.1613 2.00000
86 -10.1239 2.00000
87 -10.0594 2.00000
88 -10.0288 2.00000
89 -9.9611 2.00000
90 -9.8966 2.00000
91 -9.8579 2.00000
92 -9.8210 2.00000
93 -9.7386 2.00000
94 -9.7232 2.00000
95 -9.7093 2.00000
96 -9.6539 2.00000
97 -9.6261 2.00000
98 -9.5695 2.00000
99 -9.5446 2.00000
100 -9.4909 2.00000
101 -9.4773 2.00000
102 -9.4356 2.00000
103 -9.4034 2.00000
104 -9.3585 2.00000
105 -9.2839 2.00000
106 -9.2270 2.00000
107 -9.2033 2.00000
108 -9.1752 2.00000
109 -9.1208 2.00000
110 -9.0842 2.00000
111 -9.0612 2.00000
112 -9.0103 2.00000
113 -8.9715 2.00000
114 -8.9063 2.00000
115 -8.8440 2.00000
116 -8.8133 2.00000
117 -8.7660 2.00000
118 -8.7228 2.00000
119 -8.7086 2.00000
120 -8.6470 2.00000
121 -8.6188 2.00000
122 -8.5756 2.00000
123 -8.5499 2.00000
124 -8.4975 2.00000
125 -8.4812 2.00000
126 -8.4267 2.00000
127 -8.3983 2.00000
128 -8.3755 2.00000
129 -8.3220 2.00000
130 -8.2991 2.00000
131 -8.2797 2.00000
132 -8.2440 2.00000
133 -8.2181 2.00000
134 -8.1643 2.00000
135 -8.1323 2.00000
136 -8.0955 2.00000
137 -8.0605 2.00000
138 -8.0356 2.00000
139 -8.0046 2.00000
140 -7.9701 2.00000
141 -7.9325 2.00000
142 -7.8979 2.00000
143 -7.8642 2.00000
144 -7.8478 2.00000
145 -7.7952 2.00000
146 -7.7713 2.00000
147 -7.6964 2.00000
148 -7.6642 2.00000
149 -7.6347 2.00000
150 -7.5889 2.00000
151 -7.5437 2.00000
152 -7.5179 2.00000
153 -7.4437 2.00000
154 -7.4294 2.00000
155 -7.4016 2.00000
156 -7.3810 2.00000
157 -7.3448 2.00000
158 -7.3219 2.00000
159 -7.2995 2.00000
160 -7.2684 2.00000
161 -7.2418 2.00000
162 -7.2192 2.00000
163 -7.1744 2.00000
164 -7.1624 2.00000
165 -7.1280 2.00000
166 -7.0998 2.00000
167 -7.0710 2.00000
168 -7.0400 2.00000
169 -7.0225 2.00000
170 -6.9878 2.00000
171 -6.9503 2.00000
172 -6.9147 2.00000
173 -6.8724 2.00000
174 -6.8590 2.00000
175 -6.8529 2.00000
176 -6.8429 2.00000
177 -6.8338 2.00000
178 -6.8223 2.00000
179 -6.7873 2.00000
180 -6.7628 2.00000
181 -6.7452 2.00000
182 -6.7011 2.00000
183 -6.6536 2.00000
184 -6.6218 2.00000
185 -6.5807 2.00000
186 -6.5580 2.00000
187 -6.5084 2.00000
188 -6.4680 2.00000
189 -6.4273 2.00000
190 -6.4106 2.00000
191 -6.3833 2.00000
192 -6.3543 2.00000
193 -6.3114 2.00000
194 -6.2654 2.00000
195 -6.2234 2.00000
196 -6.2041 2.00000
197 -6.1617 2.00000
198 -6.1453 2.00000
199 -6.1077 2.00000
200 -6.0711 2.00000
201 -6.0206 2.00000
202 -6.0093 2.00000
203 -5.9640 2.00000
204 -5.9426 2.00000
205 -5.9307 2.00000
206 -5.9191 2.00000
207 -5.8848 2.00000
208 -5.8741 2.00000
209 -5.8239 2.00000
210 -5.7940 2.00000
211 -5.7419 2.00000
212 -5.7106 2.00000
213 -5.6340 2.00000
214 -5.6170 2.00000
215 -5.5864 2.00000
216 -5.5404 2.00000
217 -5.5076 2.00000
218 -5.4325 2.00000
219 -5.3904 2.00000
220 -5.3580 2.00000
221 -5.2927 2.00000
222 -5.2266 2.00000
223 -5.1856 2.00000
224 -5.1669 2.00000
225 -5.1022 2.00000
226 -5.0691 2.00000
227 -5.0267 2.00000
228 -4.9810 2.00000
229 -4.9424 2.00000
230 -4.8800 2.00000
231 -4.8406 2.00000
232 -4.7874 2.00000
233 -4.7501 2.00000
234 -4.7201 2.00000
235 -4.6924 2.00000
236 -4.6483 2.00000
237 -4.5883 2.00000
238 -4.5511 2.00000
239 -4.5076 2.00000
240 -4.4883 2.00000
241 -4.4577 2.00000
242 -4.3848 2.00000
243 -4.3464 2.00000
244 -4.2923 2.00000
245 -4.1803 2.00000
246 -4.1728 2.00000
247 -4.1116 2.00000
248 -4.0679 2.00000
249 -3.9933 2.00000
250 -3.9581 2.00000
251 -3.9236 2.00000
252 -3.8706 2.00000
253 -3.7925 2.00000
254 -3.7376 2.00000
255 -3.6539 2.00000
256 -3.6158 2.00000
257 -3.5734 2.00000
258 -3.5116 2.00000
259 -3.4623 2.00000
260 -3.4150 2.00000
261 -3.4014 2.00000
262 -3.3618 2.00000
263 -3.2810 2.00000
264 -3.2179 2.00000
265 -3.1114 2.00000
266 -3.0799 2.00000
267 -3.0193 2.00000
268 -2.9831 2.00000
269 -2.8785 2.00000
270 -2.8049 2.00000
271 -2.7708 2.00000
272 -2.7351 2.00001
273 -2.7124 2.00001
274 -2.6367 2.00013
275 -2.5902 2.00046
276 -2.5646 2.00088
277 -2.5516 2.00121
278 -2.5214 2.00243
279 -2.4962 2.00418
280 -2.4254 2.01555
281 -2.3908 2.02618
282 -2.3312 2.05189
283 -2.2995 2.06501
284 -2.2633 2.07070
285 -2.2492 2.06760
286 -2.1980 2.01232
287 -2.1848 1.98288
288 -2.1531 1.88026
289 -2.0751 1.42003
290 -1.9099 0.18917
291 -1.8964 0.12855
292 -1.8601 0.01110
293 -1.7844 -0.07066
294 -1.7128 -0.05038
295 -1.6826 -0.03662
296 -1.6050 -0.01170
297 -1.5113 -0.00175
298 -1.4113 -0.00013
299 -1.3554 -0.00002
300 -1.3369 -0.00001
301 -1.2627 -0.00000
302 -1.1957 -0.00000
303 -1.1548 -0.00000
304 -1.0552 -0.00000
305 -0.9879 -0.00000
306 -0.9672 -0.00000
307 -0.9084 -0.00000
308 -0.8221 -0.00000
309 -0.7994 -0.00000
310 -0.7248 -0.00000
311 -0.6810 -0.00000
312 -0.6512 -0.00000
313 -0.5454 -0.00000
314 -0.5040 -0.00000
315 -0.4455 -0.00000
316 -0.4378 -0.00000
317 -0.3697 -0.00000
318 -0.3384 -0.00000
319 -0.2899 -0.00000
320 -0.2415 -0.00000
321 -0.1563 -0.00000
322 -0.1261 -0.00000
323 -0.0851 -0.00000
324 -0.0288 -0.00000
325 0.0238 -0.00000
326 0.0587 -0.00000
327 0.1288 -0.00000
328 0.1549 -0.00000
329 0.1820 -0.00000
330 0.2135 -0.00000
331 0.2412 -0.00000
332 0.2851 -0.00000
333 0.3263 -0.00000
334 0.3849 -0.00000
335 0.4231 -0.00000
336 0.4576 -0.00000
337 0.4865 -0.00000
338 0.5305 -0.00000
339 0.5534 -0.00000
340 0.6025 -0.00000
341 0.6418 -0.00000
342 0.6775 -0.00000
343 0.7053 -0.00000
344 0.7353 -0.00000
345 0.7558 -0.00000
346 0.7910 -0.00000
347 0.8142 -0.00000
348 0.8639 -0.00000
349 0.8918 -0.00000
350 0.9075 -0.00000
351 0.9447 -0.00000
352 0.9808 -0.00000
353 1.0025 -0.00000
354 1.0661 -0.00000
355 1.1110 -0.00000
356 1.1257 -0.00000
357 1.1664 -0.00000
358 1.2056 -0.00000
359 1.2523 -0.00000
360 1.2887 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.479 27.184 0.005 0.017 -0.001 0.010 0.032 -0.003
27.184 37.941 0.008 0.024 -0.002 0.014 0.045 -0.004
0.005 0.008 4.328 0.001 -0.002 8.074 0.002 -0.003
0.017 0.024 0.001 4.327 -0.000 0.002 8.071 -0.000
-0.001 -0.002 -0.002 -0.000 4.324 -0.003 -0.000 8.066
0.010 0.014 8.074 0.002 -0.003 15.071 0.004 -0.006
0.032 0.045 0.002 8.071 -0.000 0.004 15.065 -0.001
-0.003 -0.004 -0.003 -0.000 8.066 -0.006 -0.001 15.056
total augmentation occupancy for first ion, spin component: 1
7.018 -3.252 -0.966 1.933 0.101 0.371 -0.753 -0.043
-3.252 1.818 0.651 -1.494 -0.045 -0.220 0.516 0.021
-0.966 0.651 2.750 -0.524 -0.460 -0.752 0.163 0.248
1.933 -1.494 -0.524 4.055 -0.147 0.156 -1.195 0.077
0.101 -0.045 -0.460 -0.147 3.394 0.250 0.078 -0.868
0.371 -0.220 -0.752 0.156 0.250 0.229 -0.054 -0.100
-0.753 0.516 0.163 -1.195 0.078 -0.054 0.375 -0.029
-0.043 0.021 0.248 0.077 -0.868 -0.100 -0.029 0.248
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175359.73144174136.67042************ -221.58195 -70.90774 104.36762
Hartree180003.57580178993.83478************ -234.39383 -89.14154 70.59101
E(xc) -2229.42898 -2226.00134 -2223.90281 -1.85328 0.34905 -0.01850
Local ************************351468.20316 404.50289 170.40740 -171.88351
n-local 2008.17979 1893.99274 1922.34961 42.53033 -3.39441 0.80098
augment -165.54502 -151.87229 -169.08253 -5.22548 0.42272 -0.22305
Kinetic 7471.35711 7406.44441 7389.36098 26.01182 -7.62337 -4.23038
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.9305808 -26.2984604 -29.3099997 9.9904961 0.1120952 -0.5958399
in kB -4.6809245 -5.3684252 -5.9831845 2.0394057 0.0228825 -0.1216315
external PRESSURE = -5.3441780 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.236E+01 -.457E+02 0.190E+03 0.311E+01 0.439E+02 -.195E+03 -.879E+00 0.750E+00 0.535E+01 -.155E-02 -.214E-03 0.678E-03
-.235E+02 0.285E+02 0.181E+03 0.228E+02 -.287E+02 -.186E+03 -.384E+00 0.691E-01 0.528E+01 0.249E-04 -.227E-02 0.416E-02
0.252E+01 -.497E+01 0.401E+03 -.255E+01 0.510E+01 -.403E+03 0.522E-01 -.186E+00 0.167E+01 0.586E-03 -.114E-01 -.209E-02
0.218E+01 -.303E+01 0.402E+03 -.214E+01 0.326E+01 -.404E+03 0.121E+00 -.393E-01 0.157E+01 0.610E-03 -.863E-02 -.201E-02
-.191E+01 0.108E+02 0.286E+03 0.260E+01 -.104E+02 -.286E+03 -.252E+00 -.886E+00 0.619E-01 -.152E-03 -.223E-02 0.794E-03
0.152E+02 -.258E+02 0.172E+03 -.161E+02 0.283E+02 -.179E+03 0.157E+01 -.441E+01 0.700E+01 -.173E-03 -.827E-02 -.274E-02
0.152E+01 -.246E+01 0.511E+03 -.162E+01 0.302E+01 -.514E+03 0.158E+00 -.578E+00 0.263E+01 0.139E-02 -.101E-01 -.270E-02
0.141E+02 -.741E+02 0.177E+03 -.154E+02 0.742E+02 -.185E+03 0.199E+01 -.640E-01 0.787E+01 -.215E-04 -.776E-02 -.348E-02
-.777E+01 -.313E+01 0.419E+03 0.798E+01 0.306E+01 -.420E+03 0.528E-01 0.579E-01 0.159E+01 -.135E-02 -.531E-02 -.574E-02
0.468E+01 -.262E+01 0.410E+03 -.490E+01 0.243E+01 -.411E+03 0.217E+00 0.193E+00 0.144E+01 0.120E-02 -.854E-02 -.536E-02
0.279E+01 -.114E+02 0.285E+03 -.387E+01 0.109E+02 -.285E+03 0.926E+00 0.337E+00 0.983E+00 0.690E-03 -.969E-02 -.439E-02
-.729E+01 0.233E+01 0.194E+03 0.802E+01 -.268E+01 -.198E+03 -.861E+00 0.395E+00 0.312E+01 0.295E-03 0.250E-03 -.784E-02
-.186E+01 -.247E+01 0.516E+03 0.196E+01 0.236E+01 -.519E+03 -.711E-01 0.890E-01 0.271E+01 0.133E-03 -.647E-02 -.165E-03
-.244E+02 0.273E+02 0.220E+03 0.242E+02 -.272E+02 -.230E+03 0.116E-01 -.567E+00 0.111E+02 -.120E-02 0.495E-02 -.915E-02
-.373E+01 0.636E+01 0.418E+03 0.359E+01 -.646E+01 -.420E+03 -.592E-01 -.917E-01 0.121E+01 -.112E-02 0.122E-01 -.493E-02
-.777E+01 0.383E+01 0.408E+03 0.794E+01 -.367E+01 -.410E+03 -.193E+00 -.216E+00 0.152E+01 0.273E-03 0.931E-02 -.551E-02
-.211E+02 0.491E+01 0.300E+03 0.205E+02 -.513E+01 -.300E+03 0.643E+00 0.379E+00 0.465E+00 -.958E-03 0.233E-02 -.832E-02
-.529E+02 0.307E+02 0.204E+03 0.514E+02 -.298E+02 -.207E+03 0.124E+01 -.100E+01 0.279E+01 0.918E-03 0.818E-02 -.610E-02
-.366E+01 0.393E+01 0.519E+03 0.355E+01 -.395E+01 -.521E+03 0.729E-01 0.185E-01 0.258E+01 -.103E-02 0.109E-01 -.403E-03
-.300E+02 0.209E+02 0.183E+03 0.302E+02 -.229E+02 -.192E+03 -.802E+00 0.390E+01 0.105E+02 -.106E-02 0.718E-02 -.286E-02
-.350E+00 0.524E+01 0.409E+03 0.420E+00 -.502E+01 -.411E+03 -.299E+00 -.390E+00 0.171E+01 0.182E-02 0.471E-02 -.574E-03
-.413E+01 0.741E+01 0.402E+03 0.423E+01 -.721E+01 -.404E+03 0.472E-01 -.565E-01 0.125E+01 -.275E-02 0.758E-02 -.164E-02
-.668E+01 0.192E+02 0.298E+03 0.732E+01 -.188E+02 -.297E+03 -.330E+00 -.663E+00 -.102E+01 -.135E-02 0.103E-01 -.441E-02
-.171E+01 0.421E+01 0.513E+03 0.180E+01 -.374E+01 -.516E+03 -.330E-01 -.563E+00 0.293E+01 -.777E-03 0.617E-02 -.348E-02
-.429E+01 -.452E+01 0.403E+03 0.439E+01 0.406E+01 -.405E+03 0.739E-01 0.472E+00 0.156E+01 -.243E-02 -.597E-02 -.114E-02
-.806E+01 -.835E+01 0.275E+03 0.729E+01 0.818E+01 -.276E+03 0.378E+00 0.894E+00 0.168E+01 -.179E-02 0.743E-03 0.746E-04
0.443E+01 0.238E+01 0.398E+03 -.446E+01 -.253E+01 -.399E+03 -.581E-01 0.145E+00 0.111E+01 0.782E-03 -.408E-03 0.529E-03
-.433E+01 -.124E+02 0.172E+03 0.562E+01 0.111E+02 -.178E+03 -.107E+01 0.191E+01 0.588E+01 0.101E-02 -.700E-02 0.225E-02
-.793E+00 -.113E+01 0.508E+03 0.855E+00 0.663E+00 -.511E+03 -.423E-01 0.463E+00 0.249E+01 -.499E-03 -.406E-02 -.408E-02
0.469E+02 -.209E+02 0.156E+03 -.461E+02 0.203E+02 -.163E+03 0.673E+00 0.178E+01 0.675E+01 0.736E-03 -.869E-02 -.164E-02
-.351E+00 -.256E+01 0.511E+03 0.583E+00 0.263E+01 -.515E+03 -.255E+00 -.312E-01 0.300E+01 -.891E-03 -.724E-02 -.348E-02
0.141E+01 -.118E+02 0.422E+03 -.115E+01 0.116E+02 -.424E+03 -.603E-01 0.586E-02 0.146E+01 0.150E-03 -.114E-01 -.485E-02
0.385E+01 -.263E+02 0.284E+03 -.428E+01 0.263E+02 -.285E+03 0.457E-02 0.392E+00 0.228E+01 -.630E-04 -.102E-01 -.421E-02
-.624E+01 -.115E+02 0.407E+03 0.626E+01 0.114E+02 -.408E+03 0.755E-01 0.134E+00 0.105E+01 -.154E-02 -.127E-01 -.360E-02
-.133E+02 -.886E+01 0.289E+03 0.120E+02 0.844E+01 -.289E+03 0.913E+00 0.272E+00 0.147E+00 -.550E-03 -.971E-02 -.139E-02
-.595E+01 -.307E+02 0.222E+03 0.720E+01 0.298E+02 -.228E+03 -.125E+01 0.448E+00 0.618E+01 -.866E-03 -.589E-02 -.579E-02
-.166E+01 -.758E+01 0.518E+03 0.165E+01 0.710E+01 -.521E+03 -.424E-02 0.529E+00 0.298E+01 -.630E-03 -.115E-01 -.141E-02
0.282E+02 0.495E+02 0.191E+03 -.294E+02 -.494E+02 -.201E+03 0.441E+00 0.136E+01 0.111E+02 0.171E-02 -.229E-02 -.792E-02
0.390E+01 -.383E+01 0.520E+03 -.374E+01 0.368E+01 -.522E+03 -.186E+00 0.339E+00 0.257E+01 0.104E-02 -.977E-02 -.503E-03
0.596E+01 0.335E+01 0.404E+03 -.614E+01 -.338E+01 -.406E+03 -.115E-01 -.692E-01 0.123E+01 0.140E-02 0.463E-02 -.604E-02
0.119E+02 0.111E+02 0.287E+03 -.113E+02 -.106E+02 -.286E+03 -.787E+00 -.449E+00 0.203E+00 0.130E-02 -.214E-02 -.846E-02
0.364E+01 0.335E+01 0.424E+03 -.376E+01 -.305E+01 -.425E+03 0.204E+00 -.113E+00 0.121E+01 -.605E-03 -.130E-03 -.593E-02
0.108E+01 -.366E+00 0.327E+03 -.170E+01 0.167E+00 -.327E+03 0.965E+00 -.372E+00 -.751E+00 -.677E-04 -.599E-02 -.710E-02
0.420E+02 -.338E+02 0.191E+03 -.420E+02 0.344E+02 -.196E+03 0.580E+00 -.347E+01 0.524E+01 0.293E-03 0.583E-02 -.790E-02
0.433E+01 0.182E+01 0.519E+03 -.425E+01 -.200E+01 -.522E+03 -.545E-01 0.106E+00 0.256E+01 0.184E-03 0.256E-02 0.606E-03
0.167E+02 -.427E+02 0.176E+03 -.172E+02 0.428E+02 -.183E+03 0.493E+00 -.117E+01 0.717E+01 0.947E-03 0.913E-02 -.655E-02
-.405E+00 0.152E+01 0.513E+03 0.335E+00 -.181E+01 -.516E+03 0.517E-01 0.333E+00 0.268E+01 0.845E-03 0.649E-02 -.623E-04
0.280E+01 0.606E+01 0.405E+03 -.292E+01 -.618E+01 -.407E+03 0.114E+00 0.251E+00 0.165E+01 0.240E-02 0.127E-01 -.172E-02
-.337E+01 0.246E+01 0.280E+03 0.359E+01 -.265E+01 -.280E+03 -.291E+00 0.286E+00 0.494E+00 0.100E-02 0.112E-01 -.522E-02
0.681E+01 0.411E+01 0.415E+03 -.667E+01 -.434E+01 -.416E+03 -.231E+00 0.115E+00 0.160E+01 0.645E-03 0.130E-01 -.389E-02
0.166E+02 -.933E+01 0.282E+03 -.163E+02 0.904E+01 -.283E+03 -.527E+00 0.880E+00 0.687E+00 0.108E-02 0.936E-02 -.672E-02
-.977E+01 0.774E+01 0.161E+03 0.992E+01 -.883E+01 -.169E+03 -.800E+00 0.150E+01 0.780E+01 0.145E-02 0.446E-02 0.100E-02
0.255E+01 0.292E+01 0.515E+03 -.251E+01 -.335E+01 -.517E+03 -.129E-01 0.334E+00 0.258E+01 0.117E-02 0.128E-01 -.213E-02
0.116E+02 0.370E+02 0.149E+03 -.110E+02 -.370E+02 -.156E+03 0.665E+00 -.146E+00 0.669E+01 0.146E-03 0.256E-02 0.805E-03
-.126E+01 0.443E+01 0.511E+03 0.137E+01 -.449E+01 -.514E+03 -.159E+00 0.139E+00 0.275E+01 -.929E-03 0.102E-01 -.310E-02
0.570E+01 0.163E+02 0.279E+03 -.617E+01 -.163E+02 -.279E+03 0.390E+00 -.423E+00 -.767E-02 0.163E-02 0.607E-02 0.756E-03
0.226E+01 0.282E+01 0.512E+03 -.232E+01 -.263E+01 -.515E+03 0.450E-01 -.161E+00 0.232E+01 0.140E-02 0.259E-02 -.329E-02
0.127E+02 -.215E+01 0.279E+03 -.116E+02 0.271E+01 -.279E+03 -.115E+01 -.125E+00 -.366E+00 0.109E-02 -.635E-02 0.166E-02
-.121E+01 -.545E+01 0.511E+03 0.112E+01 0.540E+01 -.514E+03 0.586E-01 0.528E-01 0.251E+01 -.318E-03 -.118E-01 -.231E-02
-.114E+02 -.276E+02 0.302E+03 0.111E+02 0.274E+02 -.302E+03 -.361E+00 0.114E+01 0.613E-01 -.163E-02 -.872E-02 -.595E-02
-.199E+01 -.757E+00 0.523E+03 0.233E+01 0.985E+00 -.526E+03 -.327E+00 -.175E+00 0.270E+01 -.912E-03 -.224E-02 0.513E-03
0.389E+01 0.107E+02 0.312E+03 -.302E+01 -.107E+02 -.312E+03 -.727E+00 -.874E-01 -.341E+00 -.114E-02 0.645E-02 -.785E-02
0.107E+01 0.432E+01 0.520E+03 -.105E+01 -.396E+01 -.523E+03 -.329E-01 -.321E+00 0.275E+01 -.440E-03 0.118E-01 -.116E-02
0.126E+02 0.119E+02 0.297E+03 -.993E+01 -.106E+02 -.297E+03 -.235E+01 -.109E+01 -.361E+00 -.151E-03 0.840E-02 -.189E-02
-.248E+02 0.274E+02 -.327E+03 0.328E+02 -.384E+02 0.337E+03 -.808E+01 0.111E+02 -.947E+01 -.728E-03 -.649E-02 0.779E-03
0.513E+02 -.239E+02 -.764E+03 -.652E+02 0.294E+02 0.783E+03 0.138E+02 -.541E+01 -.191E+02 -.748E-03 -.277E-02 0.369E-02
-.419E+02 0.297E+02 -.279E+03 0.449E+02 -.338E+02 0.286E+03 -.297E+01 0.399E+01 -.670E+01 0.482E-04 0.708E-02 -.186E-02
-.114E+01 0.336E+02 -.184E+02 0.853E+01 -.418E+02 0.152E+02 -.739E+01 0.789E+01 0.333E+01 0.439E-02 0.899E-02 -.429E-02
0.196E+02 0.150E+02 -.390E+03 -.192E+02 -.158E+02 0.399E+03 -.468E+00 0.106E+01 -.958E+01 0.873E-02 -.117E-02 -.227E-02
-.489E+02 0.940E+02 -.740E+03 0.489E+02 -.102E+03 0.761E+03 -.903E-01 0.843E+01 -.215E+02 0.607E-03 0.110E-01 -.657E-02
-.128E+02 0.149E+02 -.257E+03 0.691E+01 -.133E+02 0.271E+03 0.598E+01 -.185E+01 -.136E+02 0.476E-02 0.113E-02 -.122E-01
-.130E+01 -.231E+02 -.289E+03 -.460E+00 0.309E+02 0.292E+03 0.185E+01 -.762E+01 -.338E+01 -.125E-02 0.605E-02 -.103E-01
-.238E+02 0.412E+02 -.755E+02 0.194E+02 -.639E+02 0.694E+02 0.427E+01 0.227E+02 0.617E+01 -.898E-03 -.623E-02 -.821E-02
0.953E+01 -.825E+02 -.323E+03 -.170E+02 0.880E+02 0.319E+03 0.742E+01 -.544E+01 0.310E+01 0.718E-03 -.618E-02 -.152E-02
-.321E+02 -.682E+02 -.733E+03 0.435E+02 0.747E+02 0.753E+03 -.110E+02 -.668E+01 -.206E+02 -.382E-02 -.137E-02 -.329E-02
0.186E+01 0.104E+02 -.212E+03 -.139E+01 -.121E+02 0.218E+03 -.531E+00 0.163E+01 -.670E+01 0.446E-02 -.546E-02 -.142E-02
0.105E+02 -.648E+02 -.161E+03 -.147E+02 0.669E+02 0.161E+03 0.396E+01 -.204E+01 -.166E+00 -.103E-02 -.769E-02 -.703E-02
-.279E+02 -.624E+02 -.247E+03 0.320E+02 0.728E+02 0.250E+03 -.427E+01 -.102E+02 -.300E+01 -.192E-03 -.116E-01 0.484E-02
-.538E+02 -.107E+03 -.650E+03 0.673E+02 0.116E+03 0.665E+03 -.137E+02 -.903E+01 -.150E+02 -.267E-02 -.575E-02 -.391E-03
-.267E+02 0.636E+02 -.778E+02 0.330E+02 -.825E+02 0.779E+02 -.612E+01 0.186E+02 -.238E+00 0.450E-03 -.712E-02 0.456E-02
0.265E+02 -.563E+01 -.646E+03 -.402E+02 0.598E+01 0.656E+03 0.137E+02 -.101E+00 -.104E+02 -.326E-03 0.124E-03 -.125E-02
-.412E+02 -.596E+02 -.216E+03 0.538E+02 0.659E+02 0.205E+03 -.127E+02 -.621E+01 0.111E+02 -.197E-02 -.637E-02 0.955E-02
-.450E+02 0.271E+02 -.330E+03 0.493E+02 -.294E+02 0.322E+03 -.441E+01 0.232E+01 0.778E+01 -.626E-03 0.810E-02 0.114E-02
-.541E+01 0.270E+01 -.649E+02 -.308E+01 0.151E+02 0.637E+02 0.848E+01 -.178E+02 0.113E+01 0.434E-02 0.138E-01 -.484E-02
-.401E+02 0.692E+02 -.230E+03 0.434E+02 -.812E+02 0.232E+03 -.324E+01 0.121E+02 -.177E+01 -.165E-02 0.695E-02 -.398E-02
0.580E+02 0.752E+02 -.125E+03 -.591E+02 -.820E+02 0.121E+03 0.129E+01 0.674E+01 0.444E+01 -.226E-02 0.376E-02 -.698E-02
-.448E+02 -.206E+02 -.103E+03 0.473E+02 0.781E+01 0.104E+03 -.247E+01 0.127E+02 -.146E+01 -.307E-03 -.402E-02 -.809E-02
-.127E+03 0.469E+00 -.226E+03 0.144E+03 0.379E+01 0.219E+03 -.175E+02 -.424E+01 0.618E+01 0.172E-02 0.118E-01 -.128E-01
0.935E+01 0.501E+02 -.723E+03 -.574E+01 -.502E+02 0.742E+03 -.366E+01 0.196E+00 -.200E+02 0.520E-03 0.113E-01 -.309E-02
0.804E+02 0.122E+02 -.354E+03 -.907E+02 -.111E+02 0.368E+03 0.103E+02 -.653E+00 -.142E+02 0.234E-02 0.410E-02 -.116E-01
0.747E+02 0.674E+02 -.284E+03 -.769E+02 -.755E+02 0.280E+03 0.198E+01 0.793E+01 0.387E+01 -.157E-02 0.372E-03 -.724E-02
0.728E+02 -.510E+02 0.421E+02 -.830E+02 0.563E+02 -.462E+02 0.103E+02 -.539E+01 0.394E+01 0.508E-02 -.112E-01 -.220E-02
0.480E+01 -.772E+01 -.179E+03 0.294E+01 0.194E+02 0.165E+03 -.802E+01 -.117E+02 0.139E+02 -.829E-03 -.233E-02 -.161E-01
0.160E+02 -.454E+01 -.352E+03 -.200E+02 -.456E+01 0.363E+03 0.428E+01 0.922E+01 -.108E+02 0.150E-02 -.826E-02 -.560E-02
0.422E+02 -.299E+02 -.668E+03 -.617E+02 0.393E+02 0.678E+03 0.195E+02 -.957E+01 -.967E+01 0.473E-02 -.578E-02 0.572E-02
-.504E+01 -.555E+02 -.601E+03 0.204E+02 0.574E+02 0.612E+03 -.151E+02 -.200E+01 -.108E+02 0.329E-02 -.153E-01 0.771E-02
0.181E+02 -.993E+01 -.798E+02 -.256E+02 0.199E+02 0.772E+02 0.757E+01 -.988E+01 0.270E+01 0.447E-02 -.246E-02 0.166E-02
0.605E+02 0.387E+02 -.238E+03 -.729E+02 -.374E+02 0.236E+03 0.125E+02 -.113E+01 0.169E+01 -.107E-02 0.364E-02 0.101E-01
0.689E+01 -.503E+02 -.320E+03 -.219E+01 0.575E+02 0.326E+03 -.483E+01 -.699E+01 -.611E+01 -.215E-04 -.283E-02 0.348E-02
0.139E+02 0.435E+02 0.493E+02 -.113E+02 -.517E+02 -.568E+02 -.264E+01 0.811E+01 0.755E+01 -.334E-02 0.239E-01 -.594E-02
-.484E+01 0.100E+03 -.604E+03 -.127E+01 -.122E+03 0.594E+03 0.600E+01 0.222E+02 0.111E+02 -.486E-02 0.728E-02 -.687E-02
0.311E+02 -.206E+02 -.256E+03 -.297E+02 0.222E+02 0.259E+03 -.135E+01 -.157E+01 -.259E+01 0.151E-02 0.303E-02 0.606E-03
-.598E+02 -.638E+01 -.313E+03 0.570E+02 0.588E+01 0.315E+03 0.287E+01 0.371E+00 -.240E+01 0.259E-03 0.292E-02 -.271E-02
0.187E+01 -.169E+02 -.280E+03 0.199E+01 0.157E+02 0.279E+03 -.422E+01 0.128E+01 0.107E+01 -.782E-03 -.198E-02 -.230E-02
0.623E+01 0.339E+02 -.338E+03 -.309E+01 -.329E+02 0.340E+03 -.318E+01 -.115E+01 -.229E+01 0.803E-04 -.163E-02 0.148E-02
0.737E+01 -.458E+02 -.304E+03 -.937E+00 0.448E+02 0.299E+03 -.659E+01 0.115E+01 0.486E+01 0.872E-03 -.471E-02 -.946E-03
0.813E+01 0.244E+01 -.350E+03 -.908E+01 -.122E+01 0.353E+03 0.836E+00 -.113E+01 -.212E+01 0.102E-02 -.381E-02 0.994E-03
-.236E+01 0.254E+02 -.266E+03 0.264E+01 -.221E+02 0.268E+03 -.804E-01 -.322E+01 -.167E+01 0.316E-03 -.225E-02 0.155E-02
-.213E+02 -.286E+02 -.363E+03 0.187E+02 0.244E+02 0.361E+03 0.263E+01 0.414E+01 0.194E+01 0.368E-03 0.168E-02 0.134E-02
0.285E+01 0.449E+01 -.337E+03 -.263E+01 -.331E+01 0.337E+03 -.235E+00 -.118E+01 -.528E+00 -.138E-02 0.445E-02 0.509E-03
0.143E+02 0.718E+02 -.288E+03 -.103E+02 -.717E+02 0.288E+03 -.384E+01 0.311E-01 -.533E+00 -.235E-03 0.374E-02 -.117E-02
-.473E+02 -.640E+02 -.258E+03 0.477E+02 0.606E+02 0.260E+03 -.235E+00 0.343E+01 -.188E+01 -.106E-02 0.188E-02 -.279E-02
-.477E+02 -.392E+01 -.270E+03 0.444E+02 0.341E+01 0.273E+03 0.328E+01 0.471E+00 -.313E+01 -.749E-03 -.182E-02 -.222E-02
-.313E+02 0.402E+02 -.281E+03 0.271E+02 -.431E+02 0.280E+03 0.415E+01 0.311E+01 -.113E-01 0.624E-04 0.358E-02 -.185E-02
0.366E+02 0.201E+02 -.223E+03 -.377E+02 -.182E+02 0.218E+03 0.735E+00 -.196E+01 0.540E+01 0.623E-03 0.206E-02 -.429E-02
0.251E+02 -.359E+02 -.387E+03 -.238E+02 0.396E+02 0.383E+03 -.135E+01 -.384E+01 0.332E+01 0.978E-03 0.199E-03 -.269E-02
0.177E+02 0.453E+01 -.200E+03 -.203E+02 -.190E+01 0.202E+03 0.276E+01 -.224E+01 -.240E+01 0.293E-03 -.520E-02 -.276E-02
-.253E+01 -.217E+02 -.239E+03 0.447E+01 0.228E+02 0.242E+03 -.182E+01 -.104E+01 -.238E+01 -.788E-03 -.439E-02 -.109E-02
-.335E+02 -.171E+02 -.370E+03 0.352E+02 0.135E+02 0.370E+03 -.175E+01 0.326E+01 -.578E-01 -.360E-03 -.480E-03 0.894E-03
0.133E+02 0.153E+02 -.251E+03 -.139E+02 -.132E+02 0.252E+03 0.788E+00 -.193E+01 -.828E+00 -.188E-02 0.463E-03 0.904E-03
0.140E+02 0.243E+02 -.410E+03 -.148E+02 -.194E+02 0.408E+03 0.904E+00 -.455E+01 0.286E+01 -.168E-02 0.274E-02 0.123E-02
-.321E+02 -.253E+02 -.338E+03 0.323E+02 0.221E+02 0.339E+03 -.257E+00 0.305E+01 -.465E+00 0.188E-03 -.295E-03 0.152E-02
0.449E+02 0.485E+02 -.327E+03 -.409E+02 -.498E+02 0.327E+03 -.403E+01 0.126E+01 -.240E+00 0.905E-03 0.311E-02 -.602E-03
-.217E+02 0.402E+02 -.326E+03 0.201E+02 -.402E+02 0.327E+03 0.136E+01 0.255E-01 -.562E+00 0.243E-03 -.175E-03 -.304E-02
0.160E+02 -.166E+02 -.286E+03 -.192E+02 0.184E+02 0.287E+03 0.349E+01 -.172E+01 -.122E+01 -.904E-03 -.319E-02 -.363E-03
-.539E+01 0.882E+00 -.273E+03 0.541E+01 -.904E+00 0.273E+03 -.176E-01 0.215E-01 -.138E+00 -.324E-03 0.121E-03 0.650E-03
0.139E+03 -.968E+01 -.565E+03 -.139E+03 0.954E+01 0.566E+03 -.510E-01 -.450E-01 0.678E+00 -.119E-02 0.176E-02 -.243E-02
-.202E+02 -.726E+02 -.555E+03 0.201E+02 0.750E+02 0.560E+03 0.210E+00 -.264E+01 -.567E+01 -.328E-02 0.120E-02 -.246E-02
-.870E+02 0.426E+02 -.579E+03 0.872E+02 -.427E+02 0.578E+03 -.252E+00 0.105E+01 0.395E+00 0.678E-03 -.280E-02 -.641E-03
0.436E+02 -.298E+02 -.697E+02 -.481E+02 0.328E+02 0.698E+02 0.459E+01 -.300E+01 -.136E+00 -.129E-03 0.276E-04 0.146E-03
0.977E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.512E+01 -.169E+01 -.103E-03 -.848E-05 0.174E-03
-.219E+02 0.169E+01 -.335E+02 0.238E+02 -.184E+01 0.284E+02 -.197E+01 0.142E+00 0.510E+01 -.801E-04 0.870E-05 0.387E-04
0.402E+02 0.622E+02 -.130E+03 -.418E+02 -.675E+02 0.130E+03 0.160E+01 0.523E+01 0.597E+00 -.279E-04 0.125E-03 -.311E-03
0.532E+02 -.383E+02 -.109E+03 -.570E+02 0.419E+02 0.106E+03 0.346E+01 -.322E+01 0.325E+01 0.232E-03 0.327E-03 -.428E-03
0.287E+02 -.170E+02 -.180E+03 -.293E+02 0.181E+02 0.185E+03 0.747E+00 -.117E+01 -.494E+01 -.341E-03 0.253E-03 -.390E-03
-.180E+02 -.785E+02 -.130E+03 0.195E+02 0.842E+02 0.130E+03 -.141E+01 -.550E+01 0.264E+00 -.488E-03 0.664E-03 -.809E-03
0.207E+02 0.876E+01 -.127E+03 -.206E+02 -.101E+02 0.128E+03 0.290E+00 0.113E+01 -.152E+01 0.329E-03 0.396E-03 -.409E-03
-.371E+02 -.220E+02 -.907E+02 0.409E+02 0.243E+02 0.940E+02 -.374E+01 -.225E+01 -.335E+01 -.116E-04 0.575E-04 0.244E-03
-.209E+02 -.367E+02 -.168E+03 0.217E+02 0.398E+02 0.172E+03 -.822E+00 -.342E+01 -.382E+01 0.532E-04 0.150E-03 0.194E-03
0.121E+02 0.597E+02 -.158E+03 -.146E+02 -.648E+02 0.161E+03 0.238E+01 0.454E+01 -.259E+01 -.235E-03 -.431E-03 0.301E-04
-.640E+02 0.195E+02 -.120E+03 0.690E+02 -.209E+02 0.118E+03 -.505E+01 0.135E+01 0.193E+01 -.278E-04 -.242E-03 -.130E-03
-----------------------------------------------------------------------------------------------
0.169E+01 -.288E+02 -.354E+02 -.313E-12 0.249E-13 0.507E-11 -.185E+01 0.289E+02 0.359E+02 0.164E-01 0.105E-01 -.324E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.129925 -1.045671 0.012398
-2.39143 18.28492 10.79530 -1.094547 -0.206978 0.185907
8.90215 15.88120 8.06106 0.019826 -0.068288 0.029332
0.13751 17.08306 8.06106 0.164017 0.179145 0.036208
-0.53805 18.88584 9.42818 0.440561 -0.498880 0.193204
-1.04031 14.67935 10.79530 0.696507 -1.913990 -0.667012
-1.71587 16.48213 6.69394 0.054980 -0.031535 -0.070547
7.72433 13.47749 10.79530 0.704608 0.046181 0.061518
6.54652 11.07378 8.06106 0.256204 -0.012536 -0.033484
10.25328 12.27563 8.06106 -0.001028 -0.008407 -0.048767
9.57771 14.07842 9.42818 -0.151800 -0.196647 0.425579
9.07546 9.87192 10.79530 -0.132950 0.047639 -1.358065
8.39990 11.67470 6.69394 0.030084 -0.029805 -0.159534
5.36870 8.67006 10.79530 -0.194443 -0.447473 1.580648
4.19088 6.26635 8.06106 -0.203887 -0.180402 -0.000588
7.89764 7.46821 8.06106 -0.028105 -0.049422 0.035724
7.22208 9.27099 9.42818 0.000697 0.157873 0.479471
6.71982 5.06449 10.79530 -0.208950 -0.040743 -0.840244
6.04426 6.86728 6.69394 -0.042203 0.007612 -0.047851
3.01306 3.86264 10.79530 -0.619899 1.858283 0.938285
1.83524 1.45892 8.06106 -0.225611 -0.167383 0.124723
5.54200 2.66078 8.06106 0.151720 0.152721 0.027050
4.86644 4.46357 9.42818 0.309018 -0.218053 -0.105929
3.68862 2.05985 6.69394 0.056353 -0.083703 -0.113711
3.84427 18.28492 8.06106 0.175965 0.005461 0.017904
6.21756 0.85800 9.42818 -0.395764 0.723729 0.476523
10.59988 0.25707 8.06106 -0.081384 -0.012691 -0.094394
6.37321 17.08306 10.79530 0.220825 0.639586 -0.450541
5.69765 18.88584 6.69394 0.020070 -0.004139 -0.113007
2.66645 15.88120 10.79530 1.412464 1.148988 -0.144144
1.99089 17.68399 6.69394 -0.023421 0.028189 -0.196988
1.48863 13.47749 8.06106 0.199428 -0.217330 -0.053877
0.81307 15.28027 9.42818 -0.421553 0.394465 0.586299
5.19539 14.67935 8.06106 0.096537 -0.005166 -0.014918
4.51983 16.48213 9.42818 -0.314878 -0.155413 0.016489
4.01758 12.27563 10.79530 -0.003097 -0.492263 0.573910
3.34201 14.07842 6.69394 -0.015524 0.037833 -0.150513
0.31082 11.07378 10.79530 -0.807837 1.430979 1.325248
-0.36475 12.87656 6.69394 -0.019038 0.180771 -0.039236
-0.86700 8.67006 8.06106 -0.189957 -0.101601 -0.019283
-1.54256 10.47285 9.42818 -0.089207 -0.042676 0.492490
2.83976 9.87192 8.06106 0.085428 0.180339 0.035186
2.16420 11.67470 9.42818 0.343750 -0.577977 -0.270968
1.66194 7.46821 10.79530 0.512132 -2.845436 -0.554883
0.98638 9.27099 6.69394 0.028523 -0.069462 -0.021850
10.42658 6.26635 10.79530 0.042844 -1.041109 0.297609
9.75102 8.06914 6.69394 -0.016541 0.045820 -0.116839
9.24876 3.86264 8.06106 0.001916 0.138935 0.026249
8.57320 5.66542 9.42818 -0.064877 0.104058 0.546898
0.48412 5.06449 8.06106 -0.085655 -0.100281 0.074131
-0.19144 6.86728 9.42818 -0.282472 0.592649 0.493155
11.77770 2.66078 10.79530 -0.641560 0.410632 -0.369819
11.10214 4.46357 6.69394 0.025684 -0.082368 -0.138318
8.07094 1.45892 10.79530 1.256292 -0.118488 -0.374701
7.39538 3.26171 6.69394 -0.049035 0.087742 -0.189899
9.92432 2.05985 9.42818 -0.072510 -0.425107 0.239260
-0.01814 0.85800 6.69394 -0.017747 0.031643 -0.088271
8.22659 17.68399 9.42818 -0.052189 0.430807 0.187340
7.04877 15.28027 6.69394 -0.030457 -0.014137 -0.112390
5.87095 12.87656 9.42818 -0.661790 0.919817 0.074914
4.69314 10.47285 6.69394 0.017583 0.050507 -0.067443
3.51532 8.06914 9.42818 0.140841 -0.062692 -0.003963
2.33750 5.66542 6.69394 -0.017274 0.049537 -0.146828
1.15968 3.26171 9.42818 0.280539 0.161238 -0.160367
6.80367 16.77029 12.42902 -0.064587 0.019284 0.070937
8.12351 19.09024 14.16769 -0.076958 0.085717 -0.331188
8.58680 2.28764 12.24403 -0.005529 -0.112719 -0.041889
10.85455 4.65796 11.52788 -0.004170 -0.294062 0.064469
11.38422 2.34564 12.48288 -0.041800 0.233988 -0.227561
8.13395 7.39406 14.25196 -0.076929 0.046836 -0.298270
9.31331 9.63120 12.41758 0.056796 -0.195825 0.019929
10.26479 6.87506 12.46354 0.092939 0.168226 -0.330502
7.71371 12.04358 11.84084 -0.114128 0.001571 0.027117
8.59808 14.17568 12.46883 -0.035898 0.058290 -0.113950
10.02792 11.87467 14.05932 0.375624 -0.236757 -0.131976
9.59949 17.25287 12.10775 -0.054730 -0.084575 -0.014171
3.20608 13.28657 11.99766 -0.242910 0.045009 -0.081608
3.76842 15.84456 12.17140 -0.112255 0.147156 0.109092
5.56748 13.67379 13.59379 -0.166167 0.161754 -0.125430
2.10306 18.24781 11.72639 0.182985 -0.266825 -0.098009
6.36766 1.33486 13.49701 -0.016567 0.252678 -0.183738
4.99189 18.44785 12.16540 -0.124930 0.042987 0.232823
4.10716 4.23530 12.38033 -0.182365 0.034766 0.026566
6.19815 6.35525 11.75309 -0.004097 0.012638 -0.062912
6.72854 3.99750 12.12694 0.030386 0.191491 -0.052860
4.13390 8.98454 12.12413 0.192241 -0.071473 -0.011795
4.95010 11.37840 11.92781 -0.015841 -0.013515 0.053903
6.44159 8.74597 12.40345 -0.013227 0.038883 -0.124362
0.11617 5.75117 13.96907 -0.048882 0.080563 -0.284818
1.64696 7.74835 12.51976 -0.003810 0.418569 -0.085656
-0.36191 10.50928 12.43454 -0.247836 -0.130996 -0.116519
0.07879 12.88115 11.34026 0.143648 -0.070599 -0.122486
2.03992 10.80865 12.15310 -0.281338 -0.053304 -0.092913
-1.31725 15.05806 12.47088 0.293795 0.110206 -0.000709
-0.14114 17.46251 13.63377 0.000684 -0.126080 0.077971
1.38653 14.77225 13.24642 0.320986 -0.122883 0.248838
0.54141 0.52614 11.70203 0.047336 0.083311 0.083352
2.16530 2.95568 12.06675 -0.022905 0.153463 0.040015
3.57041 0.68175 12.32043 -0.129409 0.162206 0.148854
2.04521 5.69403 11.32870 -0.024566 -0.050248 0.037398
4.58609 9.12020 14.75929 -0.121604 0.178976 0.309214
9.90741 3.41319 12.74163 0.017092 -0.007085 0.096276
9.52384 8.15605 13.60102 0.136574 -0.121424 -0.061876
8.79454 12.57246 13.18176 -0.365634 0.077287 0.013412
8.16192 17.48354 13.59085 -0.040008 -0.192642 -0.160689
4.11184 14.40163 13.10399 -0.158778 0.120839 -0.010538
5.11747 16.94863 13.29009 -0.108852 0.084781 -0.079374
3.47836 18.94832 12.94515 0.199899 0.053921 -0.013006
7.20929 2.82114 13.42281 0.025898 0.028529 -0.110606
5.49562 5.02528 13.17301 -0.015647 0.001659 0.005173
6.66668 7.21388 13.36388 0.106432 0.128437 -0.104464
5.31294 9.80889 13.32085 0.200493 0.045581 -0.253550
6.14195 12.12181 13.08859 0.015539 -0.045690 -0.102070
1.58799 5.95085 13.10284 -0.088716 0.246986 -0.159678
2.56039 9.25852 12.80346 -0.350841 -0.062016 0.173737
0.92673 11.07630 13.67711 0.031779 -0.192017 -0.123526
1.41886 13.17300 12.53527 0.105872 0.382022 0.004156
0.14135 15.89990 13.08058 0.115992 0.006847 0.148179
1.16306 18.59714 13.51106 -0.110116 -0.358275 0.047398
1.95171 1.29227 12.62997 0.156198 0.149049 -0.061656
2.86366 3.76663 13.61180 0.128213 0.321865 0.133441
12.18396 1.03445 13.44916 -0.085878 -0.190073 0.078127
10.99341 5.48271 13.43818 -0.023803 -0.002049 -0.130730
10.70249 10.32748 13.56120 -0.257730 0.047128 -0.011157
9.48031 15.62829 12.97434 0.283960 0.127279 -0.076804
6.60637 9.21557 22.52748 0.003074 -0.001418 0.002111
3.05400 9.55251 16.53534 0.228200 -0.191211 1.241242
4.50402 9.68415 16.11192 0.158446 -0.234668 0.239432
5.45193 9.04282 17.16707 -0.055640 0.919288 -0.241867
5.68814 9.81565 22.55201 0.005713 -0.003626 -0.001514
6.38464 8.19457 22.86209 0.002571 0.005598 -0.003620
7.00064 9.18795 21.50372 -0.000851 -0.000718 0.002794
2.73935 8.50650 16.41224 -0.040345 -0.072014 0.030120
2.41286 10.16574 15.91946 -0.343083 0.389202 -0.088591
2.90455 9.81840 17.61921 0.135084 -0.057929 -0.752227
4.77246 10.74858 16.04510 0.073006 0.152031 -0.100222
1.55079 9.60072 14.21999 0.335273 -0.210779 0.121502
7.35283 9.66404 23.19470 -0.003003 -0.002921 -0.005505
5.61574 9.79336 17.98187 -0.105347 -0.307179 -0.433892
4.99527 8.18262 17.64328 -0.123694 -0.566776 0.020394
6.44323 8.78211 16.77376 -0.049603 -0.041454 -0.141971
-----------------------------------------------------------------------------------
total drift: -0.144469 0.081889 0.080251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.2793221171 eV
energy without entropy= -785.3624397576 energy(sigma->0) = -785.30702800
d Force = 0.7400321E-02[ 0.144E-04, 0.148E-01] d Energy = 0.7445027E-02-0.447E-04
d Force = 0.1181041E+00[ 0.168E+00, 0.682E-01] d Ewald = 0.1181048E+00-0.704E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.9636935E-01 (-0.1077207E+02)
number of electron 577.9999641 magnetization
augmentation part 8.5266459 magnetization
free energy = -0.785182942873E+03 energy without entropy= -0.785264335209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.2838996E+00 (-0.3135686E+00)
number of electron 577.9999641 magnetization
augmentation part 8.5533725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7546
0.7546
free energy = -0.785466842499E+03 energy without entropy= -0.785553489142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.1636386E-01 (-0.5529679E-02)
number of electron 577.9999641 magnetization
augmentation part 8.5497156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0954
1.0954 1.0954
free energy = -0.785450478643E+03 energy without entropy= -0.785530713293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.2391266E-02 (-0.8045995E-02)
number of electron 577.9999641 magnetization
augmentation part 8.5370686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
1.6327 1.0966 0.4020
free energy = -0.785452869909E+03 energy without entropy= -0.785547537248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.1137969E-01 (-0.4625651E-02)
number of electron 577.9999641 magnetization
augmentation part 8.5388289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
1.7658 1.0102 0.6031 0.3754
free energy = -0.785441490223E+03 energy without entropy= -0.785524717975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1203680E-03 (-0.8704798E-03)
number of electron 577.9999641 magnetization
augmentation part 8.5274938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
1.8637 0.9067 0.8349 0.8349 0.3576
free energy = -0.785441369855E+03 energy without entropy= -0.785525593840E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.2880596E-03 (-0.4249141E-03)
number of electron 577.9999641 magnetization
augmentation part 8.5324771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
2.1292 0.9118 0.9118 0.8209 0.8209 0.3677
free energy = -0.785441081796E+03 energy without entropy= -0.785525617145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 8) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.8853816E-04 (-0.1086749E-03)
number of electron 577.9999641 magnetization
augmentation part 8.5341257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9935
2.2522 1.1018 1.1018 0.7852 0.7852 0.3661 0.5619
free energy = -0.785441170334E+03 energy without entropy= -0.785525243895E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 9) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1060726E-04 (-0.1827149E-04)
number of electron 577.9999641 magnetization
augmentation part 8.5338915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.3848 1.2750 1.2750 0.8914 0.8914 0.7496 0.3660 0.5159
free energy = -0.785441159727E+03 energy without entropy= -0.785525015593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 10) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.1494192E-04 (-0.9855247E-05)
number of electron 577.9999641 magnetization
augmentation part 8.5342054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0252
2.4285 1.2414 1.2414 0.9023 0.9023 0.8397 0.8397 0.3661 0.4653
free energy = -0.785441174669E+03 energy without entropy= -0.785525079647E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 11) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1546734E-04 (-0.1130061E-04)
number of electron 577.9999641 magnetization
augmentation part 8.5336775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0213
2.4790 1.5950 0.8991 0.8991 0.8144 0.8144 1.0394 0.8353 0.3659 0.4714
free energy = -0.785441190136E+03 energy without entropy= -0.785525072286E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 12) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.5459566E-05 (-0.2033013E-05)
number of electron 577.9999641 magnetization
augmentation part 8.5336775 magnetization
free energy = -0.785441195596E+03 energy without entropy= -0.785525091958E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5892 2 -92.4863 3 -91.0903 4 -91.0148 5 -91.2514
6 -93.1339 7 -91.1612 8 -92.7505 9 -91.1459 10 -91.0648
11 -91.4317 12 -92.6228 13 -91.1248 14 -93.0200 15 -90.9570
16 -91.0614 17 -91.3802 18 -92.3326 19 -91.1695 20 -92.9474
21 -91.0365 22 -90.9004 23 -91.1066 24 -91.1362 25 -91.0872
26 -91.4888 27 -90.9561 28 -92.7743 29 -91.1532 30 -92.8579
31 -91.0747 32 -91.1455 33 -91.7121 34 -90.9188 35 -91.3550
36 -92.5975 37 -91.1527 38 -92.8230 39 -91.2072 40 -90.9867
41 -91.2900 42 -90.9396 43 -91.1718 44 -92.6407 45 -91.2217
46 -92.7588 47 -91.1403 48 -91.0426 49 -91.2692 50 -91.0372
51 -91.3201 52 -93.1565 53 -91.1554 54 -92.7641 55 -91.0868
56 -91.3011 57 -91.2111 58 -91.2412 59 -91.1794 60 -91.3290
61 -91.2046 62 -91.2474 63 -91.1326 64 -91.2876 65 -79.4795
66 -78.0066 67 -79.5678 68 -79.2514 69 -79.8632 70 -77.4159
71 -79.5109 72 -79.4294 73 -79.4664 74 -79.2431 75 -78.0097
76 -78.8382 77 -79.5559 78 -79.2145 79 -77.9479 80 -78.7382
81 -77.3773 82 -78.0935 83 -78.4951 84 -78.8895 85 -78.9885
86 -78.8407 87 -78.7623 88 -78.5217 89 -77.7271 90 -79.6767
91 -78.7544 92 -78.5994 93 -78.3573 94 -80.3273 95 -78.1325
96 -78.3562 97 -79.3949 98 -79.2759 99 -79.4219 100 -78.3923
101 -78.4894 102 -83.5020 103 -82.6923 104 -83.5641 105 -83.0680
106 -83.5263 107 -82.8371 108 -82.2948 109 -82.6175 110 -82.7520
111 -82.6357 112 -82.7831 113 -82.5186 114 -83.0070 115 -83.4491
116 -82.6376 117 -82.9205 118 -83.4346 119 -82.5970 120 -83.0788
121 -83.0224 122 -83.0964 123 -82.9578 124 -82.6184 125 -83.1704
126 -55.5372 127 -56.3920 128 -57.9421 129 -56.2858 130 -39.0678
131 -39.0507 132 -39.0882 133 -39.7178 134 -39.7882 135 -39.8291
136 -39.6382 137 -39.3213 138 -39.0443 139 -39.5921 140 -39.3753
141 -39.6337
E-fermi : -2.0199 XC(G=0): -3.2153 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2337 2.00000
2 -23.9128 2.00000
3 -23.7256 2.00000
4 -23.6252 2.00000
5 -23.6180 2.00000
6 -23.5400 2.00000
7 -23.5216 2.00000
8 -23.4246 2.00000
9 -23.3131 2.00000
10 -23.2956 2.00000
11 -23.2661 2.00000
12 -23.2364 2.00000
13 -23.1110 2.00000
14 -23.0814 2.00000
15 -22.7923 2.00000
16 -22.7000 2.00000
17 -22.6141 2.00000
18 -22.4126 2.00000
19 -22.2979 2.00000
20 -22.2591 2.00000
21 -22.2123 2.00000
22 -22.1807 2.00000
23 -22.0205 2.00000
24 -21.8491 2.00000
25 -21.8378 2.00000
26 -21.7489 2.00000
27 -21.6559 2.00000
28 -21.5695 2.00000
29 -21.5093 2.00000
30 -21.4734 2.00000
31 -21.4362 2.00000
32 -21.3410 2.00000
33 -21.3090 2.00000
34 -21.2805 2.00000
35 -21.0921 2.00000
36 -20.7949 2.00000
37 -20.7364 2.00000
38 -17.0726 2.00000
39 -14.9022 2.00000
40 -14.4522 2.00000
41 -13.2512 2.00000
42 -13.0652 2.00000
43 -13.0195 2.00000
44 -12.7010 2.00000
45 -12.6327 2.00000
46 -12.5570 2.00000
47 -12.5289 2.00000
48 -12.4987 2.00000
49 -12.4732 2.00000
50 -12.3945 2.00000
51 -12.3019 2.00000
52 -12.2595 2.00000
53 -12.2236 2.00000
54 -12.1505 2.00000
55 -11.9815 2.00000
56 -11.9003 2.00000
57 -11.8235 2.00000
58 -11.7417 2.00000
59 -11.6644 2.00000
60 -11.6259 2.00000
61 -11.5343 2.00000
62 -11.5124 2.00000
63 -11.4411 2.00000
64 -11.3500 2.00000
65 -11.3090 2.00000
66 -11.2614 2.00000
67 -11.2557 2.00000
68 -11.1596 2.00000
69 -11.1369 2.00000
70 -11.0375 2.00000
71 -11.0107 2.00000
72 -10.9870 2.00000
73 -10.9666 2.00000
74 -10.8299 2.00000
75 -10.7163 2.00000
76 -10.6066 2.00000
77 -10.5290 2.00000
78 -10.4848 2.00000
79 -10.4338 2.00000
80 -10.3322 2.00000
81 -10.2982 2.00000
82 -10.2420 2.00000
83 -10.2252 2.00000
84 -10.2118 2.00000
85 -10.1450 2.00000
86 -10.1113 2.00000
87 -10.0212 2.00000
88 -9.9861 2.00000
89 -9.9550 2.00000
90 -9.8861 2.00000
91 -9.8319 2.00000
92 -9.7728 2.00000
93 -9.7481 2.00000
94 -9.7309 2.00000
95 -9.6917 2.00000
96 -9.6199 2.00000
97 -9.5911 2.00000
98 -9.5715 2.00000
99 -9.5502 2.00000
100 -9.5063 2.00000
101 -9.4789 2.00000
102 -9.4395 2.00000
103 -9.3854 2.00000
104 -9.3516 2.00000
105 -9.2582 2.00000
106 -9.2321 2.00000
107 -9.1872 2.00000
108 -9.1765 2.00000
109 -9.1078 2.00000
110 -9.0784 2.00000
111 -9.0589 2.00000
112 -8.9945 2.00000
113 -8.9749 2.00000
114 -8.9207 2.00000
115 -8.8396 2.00000
116 -8.8120 2.00000
117 -8.7936 2.00000
118 -8.7307 2.00000
119 -8.7183 2.00000
120 -8.6440 2.00000
121 -8.6311 2.00000
122 -8.5984 2.00000
123 -8.5550 2.00000
124 -8.5208 2.00000
125 -8.5117 2.00000
126 -8.4993 2.00000
127 -8.4538 2.00000
128 -8.4127 2.00000
129 -8.3970 2.00000
130 -8.3813 2.00000
131 -8.3162 2.00000
132 -8.2994 2.00000
133 -8.2432 2.00000
134 -8.2249 2.00000
135 -8.1760 2.00000
136 -8.1437 2.00000
137 -8.1243 2.00000
138 -8.0667 2.00000
139 -8.0519 2.00000
140 -7.9752 2.00000
141 -7.9722 2.00000
142 -7.9435 2.00000
143 -7.9285 2.00000
144 -7.8950 2.00000
145 -7.8274 2.00000
146 -7.8016 2.00000
147 -7.7594 2.00000
148 -7.7297 2.00000
149 -7.6699 2.00000
150 -7.6394 2.00000
151 -7.5790 2.00000
152 -7.5239 2.00000
153 -7.4801 2.00000
154 -7.4552 2.00000
155 -7.4117 2.00000
156 -7.3656 2.00000
157 -7.3239 2.00000
158 -7.2872 2.00000
159 -7.2709 2.00000
160 -7.2198 2.00000
161 -7.2089 2.00000
162 -7.1715 2.00000
163 -7.1460 2.00000
164 -7.1289 2.00000
165 -7.1178 2.00000
166 -7.1143 2.00000
167 -7.0713 2.00000
168 -7.0376 2.00000
169 -7.0042 2.00000
170 -6.9841 2.00000
171 -6.9737 2.00000
172 -6.8937 2.00000
173 -6.8913 2.00000
174 -6.8744 2.00000
175 -6.8554 2.00000
176 -6.8451 2.00000
177 -6.8240 2.00000
178 -6.8154 2.00000
179 -6.7674 2.00000
180 -6.7512 2.00000
181 -6.6950 2.00000
182 -6.6190 2.00000
183 -6.5784 2.00000
184 -6.5604 2.00000
185 -6.5157 2.00000
186 -6.4991 2.00000
187 -6.4574 2.00000
188 -6.4361 2.00000
189 -6.4009 2.00000
190 -6.3802 2.00000
191 -6.3454 2.00000
192 -6.2861 2.00000
193 -6.2712 2.00000
194 -6.2368 2.00000
195 -6.2319 2.00000
196 -6.1902 2.00000
197 -6.1808 2.00000
198 -6.1338 2.00000
199 -6.0906 2.00000
200 -6.0781 2.00000
201 -6.0618 2.00000
202 -6.0236 2.00000
203 -6.0085 2.00000
204 -5.9721 2.00000
205 -5.9535 2.00000
206 -5.9223 2.00000
207 -5.8982 2.00000
208 -5.8802 2.00000
209 -5.8492 2.00000
210 -5.8200 2.00000
211 -5.8011 2.00000
212 -5.7234 2.00000
213 -5.6905 2.00000
214 -5.6711 2.00000
215 -5.6049 2.00000
216 -5.5911 2.00000
217 -5.5284 2.00000
218 -5.4868 2.00000
219 -5.4066 2.00000
220 -5.3933 2.00000
221 -5.3457 2.00000
222 -5.3205 2.00000
223 -5.2990 2.00000
224 -5.2276 2.00000
225 -5.1776 2.00000
226 -5.0912 2.00000
227 -5.0164 2.00000
228 -5.0038 2.00000
229 -4.8964 2.00000
230 -4.8051 2.00000
231 -4.7494 2.00000
232 -4.7301 2.00000
233 -4.7065 2.00000
234 -4.5585 2.00000
235 -4.5349 2.00000
236 -4.5269 2.00000
237 -4.4628 2.00000
238 -4.4568 2.00000
239 -4.4431 2.00000
240 -4.3891 2.00000
241 -4.3642 2.00000
242 -4.3497 2.00000
243 -4.3113 2.00000
244 -4.2822 2.00000
245 -4.2056 2.00000
246 -4.1656 2.00000
247 -4.1549 2.00000
248 -4.1469 2.00000
249 -4.1025 2.00000
250 -4.0223 2.00000
251 -4.0139 2.00000
252 -3.9122 2.00000
253 -3.9101 2.00000
254 -3.7843 2.00000
255 -3.7202 2.00000
256 -3.7163 2.00000
257 -3.6950 2.00000
258 -3.6746 2.00000
259 -3.6003 2.00000
260 -3.5428 2.00000
261 -3.4175 2.00000
262 -3.3391 2.00000
263 -3.2929 2.00000
264 -3.1825 2.00000
265 -3.0780 2.00000
266 -3.0326 2.00000
267 -2.9990 2.00000
268 -2.8578 2.00000
269 -2.8366 2.00000
270 -2.7736 2.00000
271 -2.7364 2.00000
272 -2.7038 2.00001
273 -2.6681 2.00005
274 -2.6443 2.00009
275 -2.6297 2.00014
276 -2.6009 2.00032
277 -2.5650 2.00080
278 -2.5143 2.00263
279 -2.4366 2.01210
280 -2.4212 2.01566
281 -2.3977 2.02251
282 -2.3957 2.02319
283 -2.3481 2.04238
284 -2.3316 2.04999
285 -2.3045 2.06183
286 -2.1615 1.92513
287 -2.1147 1.71044
288 -2.0733 1.43406
289 -2.0274 1.06321
290 -1.9878 0.73176
291 -1.9675 0.57287
292 -1.9099 0.20715
293 -1.7451 -0.06534
294 -1.6798 -0.03704
295 -1.6342 -0.02000
296 -1.5323 -0.00304
297 -1.4796 -0.00090
298 -1.4027 -0.00011
299 -1.3507 -0.00002
300 -1.2795 -0.00000
301 -1.2681 -0.00000
302 -1.1619 -0.00000
303 -1.0867 -0.00000
304 -1.0537 -0.00000
305 -0.9867 -0.00000
306 -0.9607 -0.00000
307 -0.9017 -0.00000
308 -0.8160 -0.00000
309 -0.7765 -0.00000
310 -0.7337 -0.00000
311 -0.7175 -0.00000
312 -0.6437 -0.00000
313 -0.5909 -0.00000
314 -0.5267 -0.00000
315 -0.4356 -0.00000
316 -0.4111 -0.00000
317 -0.3991 -0.00000
318 -0.3789 -0.00000
319 -0.2924 -0.00000
320 -0.2418 -0.00000
321 -0.2196 -0.00000
322 -0.1588 -0.00000
323 -0.1475 -0.00000
324 -0.0676 -0.00000
325 -0.0381 -0.00000
326 0.0890 -0.00000
327 0.0951 -0.00000
328 0.1196 -0.00000
329 0.1581 -0.00000
330 0.1956 -0.00000
331 0.2784 -0.00000
332 0.2896 -0.00000
333 0.3397 -0.00000
334 0.3633 -0.00000
335 0.4014 -0.00000
336 0.4376 -0.00000
337 0.4676 -0.00000
338 0.4988 -0.00000
339 0.5911 -0.00000
340 0.6229 -0.00000
341 0.6458 -0.00000
342 0.6728 -0.00000
343 0.6960 -0.00000
344 0.7432 -0.00000
345 0.7540 -0.00000
346 0.7848 -0.00000
347 0.8056 -0.00000
348 0.8570 -0.00000
349 0.9288 -0.00000
350 0.9491 -0.00000
351 0.9667 -0.00000
352 0.9852 -0.00000
353 1.0633 -0.00000
354 1.0775 -0.00000
355 1.1016 -0.00000
356 1.1731 -0.00000
357 1.1867 -0.00000
358 1.2591 -0.00000
359 1.2936 -0.00000
360 1.3578 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2335 2.00000
2 -23.9104 2.00000
3 -23.7273 2.00000
4 -23.6357 2.00000
5 -23.6223 2.00000
6 -23.5277 2.00000
7 -23.5202 2.00000
8 -23.4247 2.00000
9 -23.3058 2.00000
10 -23.2933 2.00000
11 -23.2663 2.00000
12 -23.2397 2.00000
13 -23.1282 2.00000
14 -23.0693 2.00000
15 -22.7919 2.00000
16 -22.6992 2.00000
17 -22.6140 2.00000
18 -22.4176 2.00000
19 -22.2920 2.00000
20 -22.2608 2.00000
21 -22.2145 2.00000
22 -22.1784 2.00000
23 -22.0195 2.00000
24 -21.8497 2.00000
25 -21.8381 2.00000
26 -21.7530 2.00000
27 -21.6565 2.00000
28 -21.5649 2.00000
29 -21.5094 2.00000
30 -21.4735 2.00000
31 -21.4361 2.00000
32 -21.3406 2.00000
33 -21.3096 2.00000
34 -21.2806 2.00000
35 -21.0920 2.00000
36 -20.7949 2.00000
37 -20.7364 2.00000
38 -17.0726 2.00000
39 -14.9022 2.00000
40 -14.4522 2.00000
41 -13.1752 2.00000
42 -13.0418 2.00000
43 -12.9537 2.00000
44 -12.8827 2.00000
45 -12.8350 2.00000
46 -12.6533 2.00000
47 -12.5915 2.00000
48 -12.5092 2.00000
49 -12.4162 2.00000
50 -12.3141 2.00000
51 -12.2197 2.00000
52 -12.1499 2.00000
53 -12.0898 2.00000
54 -12.0503 2.00000
55 -11.9779 2.00000
56 -11.8482 2.00000
57 -11.7787 2.00000
58 -11.7407 2.00000
59 -11.6771 2.00000
60 -11.6422 2.00000
61 -11.5604 2.00000
62 -11.5296 2.00000
63 -11.4771 2.00000
64 -11.3991 2.00000
65 -11.3468 2.00000
66 -11.3128 2.00000
67 -11.2643 2.00000
68 -11.2099 2.00000
69 -11.1563 2.00000
70 -11.1333 2.00000
71 -11.0976 2.00000
72 -10.9951 2.00000
73 -10.8154 2.00000
74 -10.6954 2.00000
75 -10.6701 2.00000
76 -10.6093 2.00000
77 -10.5216 2.00000
78 -10.4653 2.00000
79 -10.4142 2.00000
80 -10.3494 2.00000
81 -10.2696 2.00000
82 -10.2562 2.00000
83 -10.2121 2.00000
84 -10.1829 2.00000
85 -10.1526 2.00000
86 -10.1110 2.00000
87 -10.0752 2.00000
88 -10.0030 2.00000
89 -9.9762 2.00000
90 -9.9026 2.00000
91 -9.8781 2.00000
92 -9.8347 2.00000
93 -9.8014 2.00000
94 -9.7486 2.00000
95 -9.7237 2.00000
96 -9.6779 2.00000
97 -9.6226 2.00000
98 -9.5950 2.00000
99 -9.5350 2.00000
100 -9.5011 2.00000
101 -9.4719 2.00000
102 -9.4480 2.00000
103 -9.4080 2.00000
104 -9.3393 2.00000
105 -9.3175 2.00000
106 -9.2441 2.00000
107 -9.1974 2.00000
108 -9.1595 2.00000
109 -9.1243 2.00000
110 -9.0875 2.00000
111 -9.0576 2.00000
112 -9.0233 2.00000
113 -8.9632 2.00000
114 -8.9119 2.00000
115 -8.8769 2.00000
116 -8.8307 2.00000
117 -8.7472 2.00000
118 -8.7206 2.00000
119 -8.6944 2.00000
120 -8.6756 2.00000
121 -8.6156 2.00000
122 -8.5852 2.00000
123 -8.5603 2.00000
124 -8.5097 2.00000
125 -8.4844 2.00000
126 -8.4365 2.00000
127 -8.4230 2.00000
128 -8.3830 2.00000
129 -8.3671 2.00000
130 -8.3229 2.00000
131 -8.2930 2.00000
132 -8.2562 2.00000
133 -8.1810 2.00000
134 -8.1586 2.00000
135 -8.1360 2.00000
136 -8.0997 2.00000
137 -8.0723 2.00000
138 -8.0533 2.00000
139 -8.0069 2.00000
140 -7.9981 2.00000
141 -7.9477 2.00000
142 -7.9113 2.00000
143 -7.8899 2.00000
144 -7.8418 2.00000
145 -7.8003 2.00000
146 -7.7709 2.00000
147 -7.7142 2.00000
148 -7.6844 2.00000
149 -7.6196 2.00000
150 -7.5941 2.00000
151 -7.5668 2.00000
152 -7.5200 2.00000
153 -7.4818 2.00000
154 -7.4409 2.00000
155 -7.4305 2.00000
156 -7.4104 2.00000
157 -7.3505 2.00000
158 -7.3337 2.00000
159 -7.2777 2.00000
160 -7.2595 2.00000
161 -7.2279 2.00000
162 -7.2134 2.00000
163 -7.1863 2.00000
164 -7.1571 2.00000
165 -7.1437 2.00000
166 -7.1027 2.00000
167 -7.0761 2.00000
168 -7.0657 2.00000
169 -7.0290 2.00000
170 -6.9828 2.00000
171 -6.9705 2.00000
172 -6.9105 2.00000
173 -6.8809 2.00000
174 -6.8746 2.00000
175 -6.8564 2.00000
176 -6.8541 2.00000
177 -6.8450 2.00000
178 -6.8133 2.00000
179 -6.7891 2.00000
180 -6.7540 2.00000
181 -6.7373 2.00000
182 -6.7074 2.00000
183 -6.6438 2.00000
184 -6.5957 2.00000
185 -6.5749 2.00000
186 -6.5488 2.00000
187 -6.4820 2.00000
188 -6.4624 2.00000
189 -6.4416 2.00000
190 -6.4101 2.00000
191 -6.3783 2.00000
192 -6.3557 2.00000
193 -6.3365 2.00000
194 -6.2672 2.00000
195 -6.2469 2.00000
196 -6.2110 2.00000
197 -6.1760 2.00000
198 -6.1721 2.00000
199 -6.1082 2.00000
200 -6.0729 2.00000
201 -6.0372 2.00000
202 -6.0086 2.00000
203 -5.9961 2.00000
204 -5.9668 2.00000
205 -5.9378 2.00000
206 -5.9225 2.00000
207 -5.8745 2.00000
208 -5.8601 2.00000
209 -5.8303 2.00000
210 -5.8103 2.00000
211 -5.7490 2.00000
212 -5.6791 2.00000
213 -5.6449 2.00000
214 -5.6079 2.00000
215 -5.5670 2.00000
216 -5.5348 2.00000
217 -5.4884 2.00000
218 -5.4382 2.00000
219 -5.3926 2.00000
220 -5.3689 2.00000
221 -5.3270 2.00000
222 -5.2840 2.00000
223 -5.1921 2.00000
224 -5.1718 2.00000
225 -5.1315 2.00000
226 -5.0695 2.00000
227 -5.0592 2.00000
228 -5.0141 2.00000
229 -4.9755 2.00000
230 -4.9384 2.00000
231 -4.8722 2.00000
232 -4.8311 2.00000
233 -4.8202 2.00000
234 -4.6981 2.00000
235 -4.6738 2.00000
236 -4.6593 2.00000
237 -4.6040 2.00000
238 -4.5748 2.00000
239 -4.5131 2.00000
240 -4.4839 2.00000
241 -4.4189 2.00000
242 -4.3501 2.00000
243 -4.2816 2.00000
244 -4.2084 2.00000
245 -4.1402 2.00000
246 -4.1057 2.00000
247 -4.0074 2.00000
248 -3.9857 2.00000
249 -3.9668 2.00000
250 -3.9122 2.00000
251 -3.8579 2.00000
252 -3.8308 2.00000
253 -3.8077 2.00000
254 -3.7546 2.00000
255 -3.7117 2.00000
256 -3.6552 2.00000
257 -3.6127 2.00000
258 -3.5710 2.00000
259 -3.4885 2.00000
260 -3.4658 2.00000
261 -3.4172 2.00000
262 -3.3678 2.00000
263 -3.2997 2.00000
264 -3.2329 2.00000
265 -3.1969 2.00000
266 -3.0797 2.00000
267 -2.9396 2.00000
268 -2.9088 2.00000
269 -2.8948 2.00000
270 -2.8435 2.00000
271 -2.8114 2.00000
272 -2.7490 2.00000
273 -2.7037 2.00001
274 -2.6314 2.00014
275 -2.5977 2.00034
276 -2.5566 2.00098
277 -2.4979 2.00373
278 -2.4852 2.00486
279 -2.4612 2.00777
280 -2.4291 2.01376
281 -2.3860 2.02659
282 -2.3298 2.05081
283 -2.3029 2.06244
284 -2.2552 2.07014
285 -2.2204 2.05075
286 -2.1938 2.01144
287 -2.1716 1.95714
288 -2.1260 1.77241
289 -2.0653 1.37315
290 -1.9839 0.70065
291 -1.9002 0.16111
292 -1.8251 -0.04448
293 -1.7781 -0.07084
294 -1.7471 -0.06600
295 -1.6725 -0.03391
296 -1.5966 -0.01077
297 -1.5577 -0.00516
298 -1.4418 -0.00034
299 -1.4142 -0.00016
300 -1.3448 -0.00002
301 -1.3013 -0.00000
302 -1.2025 -0.00000
303 -1.1456 -0.00000
304 -1.0518 -0.00000
305 -0.9919 -0.00000
306 -0.9485 -0.00000
307 -0.8583 -0.00000
308 -0.8270 -0.00000
309 -0.7690 -0.00000
310 -0.7412 -0.00000
311 -0.6836 -0.00000
312 -0.6195 -0.00000
313 -0.5346 -0.00000
314 -0.5235 -0.00000
315 -0.4640 -0.00000
316 -0.4196 -0.00000
317 -0.3291 -0.00000
318 -0.2809 -0.00000
319 -0.2581 -0.00000
320 -0.2034 -0.00000
321 -0.1445 -0.00000
322 -0.1090 -0.00000
323 -0.0711 -0.00000
324 -0.0377 -0.00000
325 0.0015 -0.00000
326 0.0584 -0.00000
327 0.0951 -0.00000
328 0.1198 -0.00000
329 0.1668 -0.00000
330 0.1974 -0.00000
331 0.2374 -0.00000
332 0.2818 -0.00000
333 0.3236 -0.00000
334 0.3528 -0.00000
335 0.4177 -0.00000
336 0.4498 -0.00000
337 0.4888 -0.00000
338 0.5169 -0.00000
339 0.5590 -0.00000
340 0.6200 -0.00000
341 0.6483 -0.00000
342 0.6947 -0.00000
343 0.7086 -0.00000
344 0.7752 -0.00000
345 0.7963 -0.00000
346 0.8152 -0.00000
347 0.8693 -0.00000
348 0.9220 -0.00000
349 0.9492 -0.00000
350 0.9924 -0.00000
351 1.0217 -0.00000
352 1.0302 -0.00000
353 1.0768 -0.00000
354 1.1089 -0.00000
355 1.1181 -0.00000
356 1.1535 -0.00000
357 1.2063 -0.00000
358 1.2330 -0.00000
359 1.2606 -0.00000
360 1.2941 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2337 2.00000
2 -23.9128 2.00000
3 -23.7253 2.00000
4 -23.6288 2.00000
5 -23.6152 2.00000
6 -23.5404 2.00000
7 -23.5202 2.00000
8 -23.4231 2.00000
9 -23.3130 2.00000
10 -23.3043 2.00000
11 -23.2575 2.00000
12 -23.2379 2.00000
13 -23.1160 2.00000
14 -23.0765 2.00000
15 -22.7924 2.00000
16 -22.7002 2.00000
17 -22.6142 2.00000
18 -22.4132 2.00000
19 -22.2958 2.00000
20 -22.2598 2.00000
21 -22.2133 2.00000
22 -22.1804 2.00000
23 -22.0204 2.00000
24 -21.8491 2.00000
25 -21.8379 2.00000
26 -21.7489 2.00000
27 -21.6559 2.00000
28 -21.5695 2.00000
29 -21.5093 2.00000
30 -21.4735 2.00000
31 -21.4361 2.00000
32 -21.3410 2.00000
33 -21.3090 2.00000
34 -21.2805 2.00000
35 -21.0921 2.00000
36 -20.7949 2.00000
37 -20.7364 2.00000
38 -17.0726 2.00000
39 -14.9022 2.00000
40 -14.4522 2.00000
41 -13.2371 2.00000
42 -13.1292 2.00000
43 -12.9462 2.00000
44 -12.7525 2.00000
45 -12.6001 2.00000
46 -12.5652 2.00000
47 -12.5273 2.00000
48 -12.4860 2.00000
49 -12.4604 2.00000
50 -12.3987 2.00000
51 -12.3145 2.00000
52 -12.2838 2.00000
53 -12.2435 2.00000
54 -12.1434 2.00000
55 -11.9582 2.00000
56 -11.8246 2.00000
57 -11.8155 2.00000
58 -11.7469 2.00000
59 -11.6774 2.00000
60 -11.6442 2.00000
61 -11.6083 2.00000
62 -11.4963 2.00000
63 -11.4276 2.00000
64 -11.3567 2.00000
65 -11.3252 2.00000
66 -11.3037 2.00000
67 -11.2251 2.00000
68 -11.1908 2.00000
69 -11.1333 2.00000
70 -11.0889 2.00000
71 -11.0287 2.00000
72 -10.9404 2.00000
73 -10.8964 2.00000
74 -10.7413 2.00000
75 -10.6740 2.00000
76 -10.6096 2.00000
77 -10.5128 2.00000
78 -10.5036 2.00000
79 -10.4443 2.00000
80 -10.3750 2.00000
81 -10.3026 2.00000
82 -10.2691 2.00000
83 -10.2244 2.00000
84 -10.2098 2.00000
85 -10.1710 2.00000
86 -10.1047 2.00000
87 -10.0393 2.00000
88 -10.0250 2.00000
89 -9.9607 2.00000
90 -9.9121 2.00000
91 -9.8408 2.00000
92 -9.7744 2.00000
93 -9.7466 2.00000
94 -9.7172 2.00000
95 -9.7021 2.00000
96 -9.6112 2.00000
97 -9.5964 2.00000
98 -9.5777 2.00000
99 -9.5227 2.00000
100 -9.5005 2.00000
101 -9.4602 2.00000
102 -9.4025 2.00000
103 -9.3827 2.00000
104 -9.3380 2.00000
105 -9.3066 2.00000
106 -9.2001 2.00000
107 -9.1706 2.00000
108 -9.1375 2.00000
109 -9.1139 2.00000
110 -9.0796 2.00000
111 -9.0373 2.00000
112 -9.0136 2.00000
113 -8.9796 2.00000
114 -8.9385 2.00000
115 -8.8369 2.00000
116 -8.8148 2.00000
117 -8.7995 2.00000
118 -8.7275 2.00000
119 -8.6927 2.00000
120 -8.6428 2.00000
121 -8.6267 2.00000
122 -8.5829 2.00000
123 -8.5750 2.00000
124 -8.5277 2.00000
125 -8.5176 2.00000
126 -8.4844 2.00000
127 -8.4596 2.00000
128 -8.4262 2.00000
129 -8.4177 2.00000
130 -8.3783 2.00000
131 -8.3295 2.00000
132 -8.3018 2.00000
133 -8.2549 2.00000
134 -8.2288 2.00000
135 -8.1823 2.00000
136 -8.1389 2.00000
137 -8.1122 2.00000
138 -8.0873 2.00000
139 -8.0381 2.00000
140 -8.0114 2.00000
141 -7.9908 2.00000
142 -7.9627 2.00000
143 -7.8974 2.00000
144 -7.8704 2.00000
145 -7.8180 2.00000
146 -7.7703 2.00000
147 -7.7484 2.00000
148 -7.7090 2.00000
149 -7.6784 2.00000
150 -7.6309 2.00000
151 -7.6004 2.00000
152 -7.5565 2.00000
153 -7.4854 2.00000
154 -7.4476 2.00000
155 -7.4021 2.00000
156 -7.3693 2.00000
157 -7.3136 2.00000
158 -7.2705 2.00000
159 -7.2618 2.00000
160 -7.2089 2.00000
161 -7.1996 2.00000
162 -7.1841 2.00000
163 -7.1674 2.00000
164 -7.1382 2.00000
165 -7.1229 2.00000
166 -7.0953 2.00000
167 -7.0694 2.00000
168 -7.0335 2.00000
169 -7.0159 2.00000
170 -6.9802 2.00000
171 -6.9360 2.00000
172 -6.9154 2.00000
173 -6.8864 2.00000
174 -6.8743 2.00000
175 -6.8553 2.00000
176 -6.8451 2.00000
177 -6.8362 2.00000
178 -6.7910 2.00000
179 -6.7625 2.00000
180 -6.7361 2.00000
181 -6.6887 2.00000
182 -6.6551 2.00000
183 -6.5843 2.00000
184 -6.5558 2.00000
185 -6.5471 2.00000
186 -6.5122 2.00000
187 -6.4879 2.00000
188 -6.4405 2.00000
189 -6.4159 2.00000
190 -6.3598 2.00000
191 -6.3430 2.00000
192 -6.3011 2.00000
193 -6.2808 2.00000
194 -6.2417 2.00000
195 -6.2271 2.00000
196 -6.2117 2.00000
197 -6.1635 2.00000
198 -6.1330 2.00000
199 -6.1041 2.00000
200 -6.0909 2.00000
201 -6.0582 2.00000
202 -6.0428 2.00000
203 -6.0056 2.00000
204 -5.9847 2.00000
205 -5.9490 2.00000
206 -5.9247 2.00000
207 -5.9031 2.00000
208 -5.8853 2.00000
209 -5.8511 2.00000
210 -5.8071 2.00000
211 -5.7968 2.00000
212 -5.7102 2.00000
213 -5.6842 2.00000
214 -5.6441 2.00000
215 -5.6130 2.00000
216 -5.6067 2.00000
217 -5.5481 2.00000
218 -5.5210 2.00000
219 -5.4401 2.00000
220 -5.3909 2.00000
221 -5.3673 2.00000
222 -5.3450 2.00000
223 -5.2081 2.00000
224 -5.1444 2.00000
225 -5.0778 2.00000
226 -5.0345 2.00000
227 -4.9844 2.00000
228 -4.8812 2.00000
229 -4.8533 2.00000
230 -4.7683 2.00000
231 -4.7221 2.00000
232 -4.7111 2.00000
233 -4.6759 2.00000
234 -4.6395 2.00000
235 -4.5606 2.00000
236 -4.5390 2.00000
237 -4.5082 2.00000
238 -4.4915 2.00000
239 -4.4600 2.00000
240 -4.4356 2.00000
241 -4.3976 2.00000
242 -4.3546 2.00000
243 -4.3507 2.00000
244 -4.2784 2.00000
245 -4.2553 2.00000
246 -4.2227 2.00000
247 -4.1578 2.00000
248 -4.1471 2.00000
249 -4.1259 2.00000
250 -4.0839 2.00000
251 -4.0374 2.00000
252 -3.9905 2.00000
253 -3.9591 2.00000
254 -3.8872 2.00000
255 -3.7192 2.00000
256 -3.6944 2.00000
257 -3.6219 2.00000
258 -3.5670 2.00000
259 -3.4858 2.00000
260 -3.4769 2.00000
261 -3.4295 2.00000
262 -3.3375 2.00000
263 -3.2880 2.00000
264 -3.2262 2.00000
265 -3.1756 2.00000
266 -3.0008 2.00000
267 -2.9209 2.00000
268 -2.8733 2.00000
269 -2.8152 2.00000
270 -2.7666 2.00000
271 -2.7426 2.00000
272 -2.6877 2.00002
273 -2.6641 2.00005
274 -2.6340 2.00013
275 -2.5882 2.00044
276 -2.5756 2.00061
277 -2.5261 2.00202
278 -2.4995 2.00361
279 -2.4751 2.00594
280 -2.4659 2.00710
281 -2.4218 2.01552
282 -2.4097 2.01881
283 -2.3581 2.03792
284 -2.3335 2.04913
285 -2.3088 2.06010
286 -2.2853 2.06814
287 -2.2719 2.07056
288 -2.1623 1.92772
289 -2.1028 1.63872
290 -1.8692 0.04563
291 -1.8029 -0.06374
292 -1.7229 -0.05661
293 -1.7064 -0.04913
294 -1.6461 -0.02383
295 -1.5838 -0.00855
296 -1.5238 -0.00252
297 -1.4806 -0.00092
298 -1.3926 -0.00009
299 -1.3683 -0.00004
300 -1.3204 -0.00001
301 -1.2004 -0.00000
302 -1.1653 -0.00000
303 -1.1138 -0.00000
304 -1.0284 -0.00000
305 -1.0012 -0.00000
306 -0.9091 -0.00000
307 -0.8905 -0.00000
308 -0.8503 -0.00000
309 -0.7952 -0.00000
310 -0.7716 -0.00000
311 -0.7049 -0.00000
312 -0.6530 -0.00000
313 -0.6148 -0.00000
314 -0.5498 -0.00000
315 -0.5105 -0.00000
316 -0.4451 -0.00000
317 -0.4159 -0.00000
318 -0.3478 -0.00000
319 -0.3061 -0.00000
320 -0.2692 -0.00000
321 -0.1957 -0.00000
322 -0.1608 -0.00000
323 -0.0751 -0.00000
324 -0.0489 -0.00000
325 -0.0303 -0.00000
326 0.0156 -0.00000
327 0.1109 -0.00000
328 0.1540 -0.00000
329 0.1955 -0.00000
330 0.2155 -0.00000
331 0.2675 -0.00000
332 0.2814 -0.00000
333 0.3334 -0.00000
334 0.3437 -0.00000
335 0.3686 -0.00000
336 0.3931 -0.00000
337 0.4355 -0.00000
338 0.4717 -0.00000
339 0.5451 -0.00000
340 0.5606 -0.00000
341 0.6133 -0.00000
342 0.6417 -0.00000
343 0.6732 -0.00000
344 0.7246 -0.00000
345 0.7608 -0.00000
346 0.8273 -0.00000
347 0.8555 -0.00000
348 0.8820 -0.00000
349 0.9542 -0.00000
350 0.9706 -0.00000
351 1.0229 -0.00000
352 1.0482 -0.00000
353 1.0831 -0.00000
354 1.1113 -0.00000
355 1.1289 -0.00000
356 1.1873 -0.00000
357 1.2110 -0.00000
358 1.2389 -0.00000
359 1.2875 -0.00000
360 1.3142 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2335 2.00000
2 -23.9104 2.00000
3 -23.7269 2.00000
4 -23.6363 2.00000
5 -23.6233 2.00000
6 -23.5320 2.00000
7 -23.5130 2.00000
8 -23.4237 2.00000
9 -23.3153 2.00000
10 -23.2924 2.00000
11 -23.2585 2.00000
12 -23.2414 2.00000
13 -23.1299 2.00000
14 -23.0672 2.00000
15 -22.7921 2.00000
16 -22.6994 2.00000
17 -22.6141 2.00000
18 -22.4176 2.00000
19 -22.2918 2.00000
20 -22.2605 2.00000
21 -22.2145 2.00000
22 -22.1790 2.00000
23 -22.0193 2.00000
24 -21.8497 2.00000
25 -21.8381 2.00000
26 -21.7529 2.00000
27 -21.6565 2.00000
28 -21.5649 2.00000
29 -21.5093 2.00000
30 -21.4735 2.00000
31 -21.4361 2.00000
32 -21.3406 2.00000
33 -21.3096 2.00000
34 -21.2805 2.00000
35 -21.0920 2.00000
36 -20.7949 2.00000
37 -20.7364 2.00000
38 -17.0726 2.00000
39 -14.9022 2.00000
40 -14.4522 2.00000
41 -13.1618 2.00000
42 -13.0728 2.00000
43 -12.9510 2.00000
44 -12.8927 2.00000
45 -12.7604 2.00000
46 -12.6992 2.00000
47 -12.6194 2.00000
48 -12.5109 2.00000
49 -12.3923 2.00000
50 -12.3089 2.00000
51 -12.2069 2.00000
52 -12.1646 2.00000
53 -12.0998 2.00000
54 -12.0131 2.00000
55 -11.9728 2.00000
56 -11.8620 2.00000
57 -11.7983 2.00000
58 -11.7148 2.00000
59 -11.6863 2.00000
60 -11.6354 2.00000
61 -11.5645 2.00000
62 -11.5541 2.00000
63 -11.4890 2.00000
64 -11.4370 2.00000
65 -11.3823 2.00000
66 -11.3598 2.00000
67 -11.2420 2.00000
68 -11.1773 2.00000
69 -11.1520 2.00000
70 -11.1172 2.00000
71 -10.9861 2.00000
72 -10.8980 2.00000
73 -10.8641 2.00000
74 -10.7840 2.00000
75 -10.6469 2.00000
76 -10.6067 2.00000
77 -10.5208 2.00000
78 -10.4604 2.00000
79 -10.4343 2.00000
80 -10.3379 2.00000
81 -10.2829 2.00000
82 -10.2637 2.00000
83 -10.2431 2.00000
84 -10.1803 2.00000
85 -10.1390 2.00000
86 -10.1284 2.00000
87 -10.0789 2.00000
88 -10.0333 2.00000
89 -9.9675 2.00000
90 -9.9293 2.00000
91 -9.8873 2.00000
92 -9.8091 2.00000
93 -9.7842 2.00000
94 -9.7480 2.00000
95 -9.7115 2.00000
96 -9.6915 2.00000
97 -9.6003 2.00000
98 -9.5933 2.00000
99 -9.5372 2.00000
100 -9.5173 2.00000
101 -9.4544 2.00000
102 -9.4178 2.00000
103 -9.3993 2.00000
104 -9.3728 2.00000
105 -9.3192 2.00000
106 -9.2351 2.00000
107 -9.1864 2.00000
108 -9.1652 2.00000
109 -9.1235 2.00000
110 -9.0830 2.00000
111 -9.0541 2.00000
112 -9.0119 2.00000
113 -8.9472 2.00000
114 -8.9420 2.00000
115 -8.8718 2.00000
116 -8.8311 2.00000
117 -8.7416 2.00000
118 -8.7287 2.00000
119 -8.7041 2.00000
120 -8.6392 2.00000
121 -8.6141 2.00000
122 -8.5806 2.00000
123 -8.5539 2.00000
124 -8.5042 2.00000
125 -8.4852 2.00000
126 -8.4451 2.00000
127 -8.4208 2.00000
128 -8.3989 2.00000
129 -8.3656 2.00000
130 -8.3292 2.00000
131 -8.3034 2.00000
132 -8.2702 2.00000
133 -8.2155 2.00000
134 -8.1595 2.00000
135 -8.1367 2.00000
136 -8.1071 2.00000
137 -8.0755 2.00000
138 -8.0470 2.00000
139 -8.0137 2.00000
140 -7.9752 2.00000
141 -7.9397 2.00000
142 -7.9152 2.00000
143 -7.8891 2.00000
144 -7.8368 2.00000
145 -7.7991 2.00000
146 -7.7585 2.00000
147 -7.6981 2.00000
148 -7.6713 2.00000
149 -7.6209 2.00000
150 -7.6061 2.00000
151 -7.5565 2.00000
152 -7.5236 2.00000
153 -7.4759 2.00000
154 -7.4493 2.00000
155 -7.4353 2.00000
156 -7.4030 2.00000
157 -7.3593 2.00000
158 -7.3346 2.00000
159 -7.2814 2.00000
160 -7.2612 2.00000
161 -7.2446 2.00000
162 -7.2147 2.00000
163 -7.1733 2.00000
164 -7.1642 2.00000
165 -7.1285 2.00000
166 -7.0945 2.00000
167 -7.0738 2.00000
168 -7.0559 2.00000
169 -7.0170 2.00000
170 -6.9761 2.00000
171 -6.9463 2.00000
172 -6.9298 2.00000
173 -6.8861 2.00000
174 -6.8747 2.00000
175 -6.8650 2.00000
176 -6.8553 2.00000
177 -6.8450 2.00000
178 -6.8066 2.00000
179 -6.7898 2.00000
180 -6.7699 2.00000
181 -6.7452 2.00000
182 -6.7123 2.00000
183 -6.6598 2.00000
184 -6.6427 2.00000
185 -6.5828 2.00000
186 -6.5244 2.00000
187 -6.5007 2.00000
188 -6.4794 2.00000
189 -6.4264 2.00000
190 -6.4193 2.00000
191 -6.3797 2.00000
192 -6.3446 2.00000
193 -6.3101 2.00000
194 -6.2757 2.00000
195 -6.2489 2.00000
196 -6.1928 2.00000
197 -6.1849 2.00000
198 -6.1538 2.00000
199 -6.1177 2.00000
200 -6.0864 2.00000
201 -6.0561 2.00000
202 -6.0128 2.00000
203 -5.9924 2.00000
204 -5.9573 2.00000
205 -5.9496 2.00000
206 -5.9135 2.00000
207 -5.8741 2.00000
208 -5.8630 2.00000
209 -5.8213 2.00000
210 -5.8017 2.00000
211 -5.7611 2.00000
212 -5.7333 2.00000
213 -5.6540 2.00000
214 -5.6267 2.00000
215 -5.5648 2.00000
216 -5.5282 2.00000
217 -5.5125 2.00000
218 -5.4458 2.00000
219 -5.3962 2.00000
220 -5.3689 2.00000
221 -5.2943 2.00000
222 -5.2259 2.00000
223 -5.1934 2.00000
224 -5.1424 2.00000
225 -5.1165 2.00000
226 -5.0907 2.00000
227 -5.0179 2.00000
228 -4.9778 2.00000
229 -4.9494 2.00000
230 -4.8894 2.00000
231 -4.8284 2.00000
232 -4.7871 2.00000
233 -4.7702 2.00000
234 -4.7406 2.00000
235 -4.6826 2.00000
236 -4.6284 2.00000
237 -4.5835 2.00000
238 -4.5508 2.00000
239 -4.5159 2.00000
240 -4.4111 2.00000
241 -4.3839 2.00000
242 -4.3632 2.00000
243 -4.3336 2.00000
244 -4.2510 2.00000
245 -4.1935 2.00000
246 -4.1683 2.00000
247 -4.1244 2.00000
248 -4.0837 2.00000
249 -4.0337 2.00000
250 -3.9848 2.00000
251 -3.9379 2.00000
252 -3.8874 2.00000
253 -3.8330 2.00000
254 -3.7279 2.00000
255 -3.6715 2.00000
256 -3.6319 2.00000
257 -3.5913 2.00000
258 -3.5198 2.00000
259 -3.4743 2.00000
260 -3.4233 2.00000
261 -3.3649 2.00000
262 -3.3248 2.00000
263 -3.2583 2.00000
264 -3.2372 2.00000
265 -3.1936 2.00000
266 -3.0715 2.00000
267 -2.9808 2.00000
268 -2.9546 2.00000
269 -2.8950 2.00000
270 -2.8409 2.00000
271 -2.7677 2.00000
272 -2.6882 2.00002
273 -2.6826 2.00003
274 -2.6422 2.00010
275 -2.6086 2.00026
276 -2.5421 2.00139
277 -2.5254 2.00205
278 -2.4960 2.00389
279 -2.4532 2.00902
280 -2.4447 2.01051
281 -2.3894 2.02535
282 -2.3466 2.04306
283 -2.3178 2.05625
284 -2.3124 2.05857
285 -2.2485 2.06860
286 -2.1916 2.00699
287 -2.1631 1.93055
288 -2.0913 1.56305
289 -2.0540 1.28329
290 -2.0272 1.06149
291 -1.9796 0.66627
292 -1.8011 -0.06472
293 -1.7699 -0.07072
294 -1.6907 -0.04189
295 -1.6361 -0.02056
296 -1.5380 -0.00343
297 -1.4540 -0.00047
298 -1.3939 -0.00009
299 -1.3372 -0.00002
300 -1.3082 -0.00001
301 -1.2988 -0.00000
302 -1.2239 -0.00000
303 -1.1715 -0.00000
304 -1.0566 -0.00000
305 -1.0267 -0.00000
306 -0.9762 -0.00000
307 -0.8893 -0.00000
308 -0.8154 -0.00000
309 -0.7654 -0.00000
310 -0.7429 -0.00000
311 -0.6910 -0.00000
312 -0.6165 -0.00000
313 -0.5514 -0.00000
314 -0.5174 -0.00000
315 -0.4618 -0.00000
316 -0.4197 -0.00000
317 -0.3910 -0.00000
318 -0.3243 -0.00000
319 -0.2648 -0.00000
320 -0.2184 -0.00000
321 -0.1970 -0.00000
322 -0.1156 -0.00000
323 -0.0886 -0.00000
324 -0.0333 -0.00000
325 0.0480 -0.00000
326 0.0714 -0.00000
327 0.1012 -0.00000
328 0.1538 -0.00000
329 0.1950 -0.00000
330 0.2228 -0.00000
331 0.2798 -0.00000
332 0.3266 -0.00000
333 0.3692 -0.00000
334 0.4124 -0.00000
335 0.4417 -0.00000
336 0.4722 -0.00000
337 0.5025 -0.00000
338 0.5165 -0.00000
339 0.5510 -0.00000
340 0.5983 -0.00000
341 0.6231 -0.00000
342 0.6482 -0.00000
343 0.6824 -0.00000
344 0.7225 -0.00000
345 0.7369 -0.00000
346 0.7744 -0.00000
347 0.8269 -0.00000
348 0.8580 -0.00000
349 0.8839 -0.00000
350 0.9311 -0.00000
351 0.9675 -0.00000
352 0.9854 -0.00000
353 1.0221 -0.00000
354 1.0472 -0.00000
355 1.0846 -0.00000
356 1.1420 -0.00000
357 1.1771 -0.00000
358 1.2254 -0.00000
359 1.2517 -0.00000
360 1.2725 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2335 2.00000
2 -23.9104 2.00000
3 -23.7269 2.00000
4 -23.6380 2.00000
5 -23.6213 2.00000
6 -23.5301 2.00000
7 -23.5160 2.00000
8 -23.4236 2.00000
9 -23.3118 2.00000
10 -23.2935 2.00000
11 -23.2599 2.00000
12 -23.2414 2.00000
13 -23.1321 2.00000
14 -23.0653 2.00000
15 -22.7924 2.00000
16 -22.6994 2.00000
17 -22.6141 2.00000
18 -22.4171 2.00000
19 -22.2940 2.00000
20 -22.2596 2.00000
21 -22.2121 2.00000
22 -22.1806 2.00000
23 -22.0193 2.00000
24 -21.8496 2.00000
25 -21.8382 2.00000
26 -21.7530 2.00000
27 -21.6565 2.00000
28 -21.5649 2.00000
29 -21.5093 2.00000
30 -21.4735 2.00000
31 -21.4361 2.00000
32 -21.3407 2.00000
33 -21.3096 2.00000
34 -21.2806 2.00000
35 -21.0920 2.00000
36 -20.7949 2.00000
37 -20.7364 2.00000
38 -17.0726 2.00000
39 -14.9022 2.00000
40 -14.4521 2.00000
41 -13.1755 2.00000
42 -13.0249 2.00000
43 -12.9609 2.00000
44 -12.9121 2.00000
45 -12.8260 2.00000
46 -12.6668 2.00000
47 -12.5456 2.00000
48 -12.5129 2.00000
49 -12.4221 2.00000
50 -12.3138 2.00000
51 -12.2517 2.00000
52 -12.1626 2.00000
53 -12.0650 2.00000
54 -12.0174 2.00000
55 -11.9313 2.00000
56 -11.8714 2.00000
57 -11.8198 2.00000
58 -11.7552 2.00000
59 -11.6849 2.00000
60 -11.6432 2.00000
61 -11.5795 2.00000
62 -11.5294 2.00000
63 -11.4413 2.00000
64 -11.3984 2.00000
65 -11.3736 2.00000
66 -11.3499 2.00000
67 -11.2608 2.00000
68 -11.2292 2.00000
69 -11.1933 2.00000
70 -11.1289 2.00000
71 -11.0430 2.00000
72 -10.9041 2.00000
73 -10.7271 2.00000
74 -10.7029 2.00000
75 -10.6392 2.00000
76 -10.5760 2.00000
77 -10.5532 2.00000
78 -10.4940 2.00000
79 -10.4405 2.00000
80 -10.3953 2.00000
81 -10.3234 2.00000
82 -10.2777 2.00000
83 -10.2403 2.00000
84 -10.1967 2.00000
85 -10.1668 2.00000
86 -10.1290 2.00000
87 -10.0691 2.00000
88 -10.0460 2.00000
89 -9.9729 2.00000
90 -9.9031 2.00000
91 -9.8677 2.00000
92 -9.8290 2.00000
93 -9.7455 2.00000
94 -9.7281 2.00000
95 -9.7066 2.00000
96 -9.6576 2.00000
97 -9.6297 2.00000
98 -9.5729 2.00000
99 -9.5261 2.00000
100 -9.4909 2.00000
101 -9.4710 2.00000
102 -9.4418 2.00000
103 -9.4069 2.00000
104 -9.3629 2.00000
105 -9.2895 2.00000
106 -9.2315 2.00000
107 -9.2093 2.00000
108 -9.1814 2.00000
109 -9.1242 2.00000
110 -9.0971 2.00000
111 -9.0688 2.00000
112 -9.0111 2.00000
113 -8.9711 2.00000
114 -8.9084 2.00000
115 -8.8424 2.00000
116 -8.8152 2.00000
117 -8.7750 2.00000
118 -8.7305 2.00000
119 -8.7122 2.00000
120 -8.6616 2.00000
121 -8.6263 2.00000
122 -8.5853 2.00000
123 -8.5661 2.00000
124 -8.5048 2.00000
125 -8.4910 2.00000
126 -8.4388 2.00000
127 -8.4144 2.00000
128 -8.3940 2.00000
129 -8.3354 2.00000
130 -8.3168 2.00000
131 -8.2965 2.00000
132 -8.2466 2.00000
133 -8.2213 2.00000
134 -8.1755 2.00000
135 -8.1367 2.00000
136 -8.1076 2.00000
137 -8.0723 2.00000
138 -8.0510 2.00000
139 -8.0172 2.00000
140 -7.9811 2.00000
141 -7.9391 2.00000
142 -7.9051 2.00000
143 -7.8691 2.00000
144 -7.8577 2.00000
145 -7.8058 2.00000
146 -7.7787 2.00000
147 -7.7037 2.00000
148 -7.6732 2.00000
149 -7.6362 2.00000
150 -7.5966 2.00000
151 -7.5568 2.00000
152 -7.5231 2.00000
153 -7.4529 2.00000
154 -7.4409 2.00000
155 -7.4082 2.00000
156 -7.3876 2.00000
157 -7.3605 2.00000
158 -7.3392 2.00000
159 -7.3037 2.00000
160 -7.2686 2.00000
161 -7.2440 2.00000
162 -7.2192 2.00000
163 -7.1793 2.00000
164 -7.1734 2.00000
165 -7.1294 2.00000
166 -7.1031 2.00000
167 -7.0743 2.00000
168 -7.0529 2.00000
169 -7.0145 2.00000
170 -6.9800 2.00000
171 -6.9457 2.00000
172 -6.9145 2.00000
173 -6.8758 2.00000
174 -6.8721 2.00000
175 -6.8554 2.00000
176 -6.8451 2.00000
177 -6.8388 2.00000
178 -6.8269 2.00000
179 -6.7877 2.00000
180 -6.7711 2.00000
181 -6.7493 2.00000
182 -6.7117 2.00000
183 -6.6622 2.00000
184 -6.6275 2.00000
185 -6.5860 2.00000
186 -6.5677 2.00000
187 -6.5078 2.00000
188 -6.4823 2.00000
189 -6.4300 2.00000
190 -6.4157 2.00000
191 -6.3816 2.00000
192 -6.3484 2.00000
193 -6.3176 2.00000
194 -6.2710 2.00000
195 -6.2275 2.00000
196 -6.2001 2.00000
197 -6.1666 2.00000
198 -6.1499 2.00000
199 -6.1104 2.00000
200 -6.0838 2.00000
201 -6.0322 2.00000
202 -6.0178 2.00000
203 -5.9789 2.00000
204 -5.9572 2.00000
205 -5.9451 2.00000
206 -5.9237 2.00000
207 -5.8919 2.00000
208 -5.8773 2.00000
209 -5.8360 2.00000
210 -5.8052 2.00000
211 -5.7679 2.00000
212 -5.7269 2.00000
213 -5.6454 2.00000
214 -5.6228 2.00000
215 -5.5953 2.00000
216 -5.5413 2.00000
217 -5.5096 2.00000
218 -5.4402 2.00000
219 -5.3855 2.00000
220 -5.3570 2.00000
221 -5.2933 2.00000
222 -5.2253 2.00000
223 -5.1829 2.00000
224 -5.1399 2.00000
225 -5.0851 2.00000
226 -5.0687 2.00000
227 -5.0234 2.00000
228 -4.9793 2.00000
229 -4.9450 2.00000
230 -4.8784 2.00000
231 -4.8401 2.00000
232 -4.7873 2.00000
233 -4.7508 2.00000
234 -4.7179 2.00000
235 -4.6904 2.00000
236 -4.6481 2.00000
237 -4.5865 2.00000
238 -4.5504 2.00000
239 -4.5057 2.00000
240 -4.4858 2.00000
241 -4.4573 2.00000
242 -4.3803 2.00000
243 -4.3429 2.00000
244 -4.2895 2.00000
245 -4.1801 2.00000
246 -4.1716 2.00000
247 -4.1130 2.00000
248 -4.0674 2.00000
249 -3.9909 2.00000
250 -3.9598 2.00000
251 -3.9268 2.00000
252 -3.8740 2.00000
253 -3.7951 2.00000
254 -3.7360 2.00000
255 -3.6611 2.00000
256 -3.6200 2.00000
257 -3.5840 2.00000
258 -3.5086 2.00000
259 -3.4674 2.00000
260 -3.4225 2.00000
261 -3.4057 2.00000
262 -3.3653 2.00000
263 -3.2854 2.00000
264 -3.2212 2.00000
265 -3.1096 2.00000
266 -3.0779 2.00000
267 -3.0152 2.00000
268 -2.9811 2.00000
269 -2.8754 2.00000
270 -2.8025 2.00000
271 -2.7665 2.00000
272 -2.7310 2.00001
273 -2.7082 2.00001
274 -2.6339 2.00013
275 -2.5862 2.00047
276 -2.5612 2.00088
277 -2.5477 2.00122
278 -2.5180 2.00242
279 -2.4906 2.00435
280 -2.4189 2.01626
281 -2.3875 2.02604
282 -2.3284 2.05147
283 -2.2962 2.06486
284 -2.2601 2.07073
285 -2.2459 2.06775
286 -2.1947 2.01308
287 -2.1803 1.98092
288 -2.1531 1.89465
289 -2.0689 1.40084
290 -1.9061 0.18832
291 -1.8917 0.12485
292 -1.8578 0.01443
293 -1.7784 -0.07083
294 -1.7073 -0.04954
295 -1.6809 -0.03749
296 -1.5976 -0.01095
297 -1.5076 -0.00175
298 -1.4134 -0.00016
299 -1.3516 -0.00002
300 -1.3252 -0.00001
301 -1.2685 -0.00000
302 -1.1898 -0.00000
303 -1.1485 -0.00000
304 -1.0467 -0.00000
305 -0.9812 -0.00000
306 -0.9624 -0.00000
307 -0.8979 -0.00000
308 -0.8173 -0.00000
309 -0.7868 -0.00000
310 -0.7149 -0.00000
311 -0.6815 -0.00000
312 -0.6465 -0.00000
313 -0.5360 -0.00000
314 -0.4960 -0.00000
315 -0.4452 -0.00000
316 -0.4313 -0.00000
317 -0.3638 -0.00000
318 -0.3326 -0.00000
319 -0.2844 -0.00000
320 -0.2355 -0.00000
321 -0.1497 -0.00000
322 -0.1215 -0.00000
323 -0.0772 -0.00000
324 -0.0260 -0.00000
325 0.0274 -0.00000
326 0.0639 -0.00000
327 0.1323 -0.00000
328 0.1585 -0.00000
329 0.1852 -0.00000
330 0.2198 -0.00000
331 0.2461 -0.00000
332 0.2904 -0.00000
333 0.3264 -0.00000
334 0.3893 -0.00000
335 0.4248 -0.00000
336 0.4506 -0.00000
337 0.4871 -0.00000
338 0.5309 -0.00000
339 0.5564 -0.00000
340 0.6072 -0.00000
341 0.6493 -0.00000
342 0.6836 -0.00000
343 0.7090 -0.00000
344 0.7377 -0.00000
345 0.7565 -0.00000
346 0.7906 -0.00000
347 0.8183 -0.00000
348 0.8634 -0.00000
349 0.8942 -0.00000
350 0.9067 -0.00000
351 0.9474 -0.00000
352 0.9771 -0.00000
353 1.0048 -0.00000
354 1.0607 -0.00000
355 1.1127 -0.00000
356 1.1304 -0.00000
357 1.1700 -0.00000
358 1.2123 -0.00000
359 1.2537 -0.00000
360 1.2947 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.479 27.183 0.006 0.017 -0.002 0.010 0.033 -0.003
27.183 37.940 0.008 0.024 -0.002 0.014 0.046 -0.004
0.006 0.008 4.328 0.001 -0.002 8.073 0.002 -0.003
0.017 0.024 0.001 4.326 -0.000 0.002 8.070 -0.001
-0.002 -0.002 -0.002 -0.000 4.323 -0.003 -0.001 8.065
0.010 0.014 8.073 0.002 -0.003 15.069 0.004 -0.005
0.033 0.046 0.002 8.070 -0.001 0.004 15.063 -0.001
-0.003 -0.004 -0.003 -0.001 8.065 -0.005 -0.001 15.055
total augmentation occupancy for first ion, spin component: 1
6.852 -3.151 -0.890 1.837 0.052 0.340 -0.715 -0.024
-3.151 1.761 0.606 -1.437 -0.015 -0.202 0.494 0.010
-0.890 0.606 2.668 -0.479 -0.410 -0.721 0.147 0.229
1.837 -1.437 -0.479 3.978 -0.173 0.139 -1.168 0.087
0.052 -0.015 -0.410 -0.173 3.345 0.232 0.088 -0.848
0.340 -0.202 -0.721 0.139 0.232 0.218 -0.048 -0.093
-0.715 0.494 0.147 -1.168 0.088 -0.048 0.365 -0.033
-0.024 0.010 0.229 0.087 -0.848 -0.093 -0.033 0.241
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175366.04746174145.03055************ -208.09666 -54.48421 102.91346
Hartree180013.24853179001.69517************ -231.90136 -85.15774 67.00421
E(xc) -2229.76646 -2226.38584 -2224.24483 -1.90120 0.36047 -0.00218
Local ************************351468.33744 388.91811 151.63409 -166.05333
n-local 2008.61893 1894.99607 1923.24673 43.49626 -3.21933 0.91187
augment -165.40153 -151.74045 -169.01950 -5.29831 0.34731 -0.27867
Kinetic 7472.95023 7407.20919 7390.13662 25.20182 -8.90937 -5.88993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.1542713 -25.8933914 -26.9111979 10.4186662 0.5712162 -1.3945727
in kB -4.5224529 -5.2857366 -5.4935061 2.1268100 0.1166050 -0.2846805
external PRESSURE = -5.1005652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.252E+01 -.449E+02 0.188E+03 0.320E+01 0.432E+02 -.194E+03 -.714E+00 0.419E+00 0.571E+01 0.780E-03 0.151E-03 0.773E-04
-.227E+02 0.282E+02 0.181E+03 0.221E+02 -.284E+02 -.186E+03 -.351E+00 0.294E-01 0.512E+01 -.158E-03 -.379E-03 -.695E-03
0.252E+01 -.504E+01 0.401E+03 -.257E+01 0.516E+01 -.403E+03 0.653E-01 -.188E+00 0.167E+01 0.344E-03 0.295E-02 0.237E-02
0.223E+01 -.317E+01 0.402E+03 -.220E+01 0.339E+01 -.403E+03 0.132E+00 -.408E-01 0.156E+01 -.212E-03 0.264E-02 0.182E-02
-.219E+01 0.105E+02 0.286E+03 0.283E+01 -.101E+02 -.286E+03 -.203E+00 -.862E+00 0.504E-01 0.474E-04 0.127E-02 0.762E-03
0.158E+02 -.242E+02 0.172E+03 -.167E+02 0.266E+02 -.180E+03 0.162E+01 -.432E+01 0.686E+01 -.715E-03 0.270E-02 0.248E-03
0.154E+01 -.254E+01 0.511E+03 -.163E+01 0.307E+01 -.514E+03 0.152E+00 -.562E+00 0.263E+01 0.387E-05 0.274E-02 0.125E-02
0.138E+02 -.743E+02 0.177E+03 -.151E+02 0.744E+02 -.185E+03 0.200E+01 -.121E-01 0.783E+01 -.482E-03 0.227E-02 0.750E-03
-.778E+01 -.332E+01 0.419E+03 0.797E+01 0.324E+01 -.421E+03 0.565E-01 0.646E-01 0.159E+01 0.214E-03 -.799E-04 0.274E-02
0.467E+01 -.291E+01 0.409E+03 -.487E+01 0.271E+01 -.411E+03 0.215E+00 0.195E+00 0.145E+01 -.121E-03 0.102E-02 0.246E-02
0.259E+01 -.114E+02 0.285E+03 -.370E+01 0.109E+02 -.285E+03 0.959E+00 0.339E+00 0.999E+00 -.203E-03 0.195E-02 0.234E-02
-.623E+01 0.923E+00 0.195E+03 0.701E+01 -.128E+01 -.199E+03 -.911E+00 0.433E+00 0.294E+01 -.109E-03 -.125E-02 0.259E-02
-.187E+01 -.263E+01 0.516E+03 0.197E+01 0.250E+01 -.519E+03 -.717E-01 0.107E+00 0.271E+01 0.208E-03 0.162E-03 0.662E-03
-.231E+02 0.279E+02 0.221E+03 0.229E+02 -.278E+02 -.230E+03 0.408E-01 -.558E+00 0.110E+02 0.132E-02 -.223E-02 0.283E-02
-.367E+01 0.667E+01 0.418E+03 0.352E+01 -.677E+01 -.419E+03 -.619E-01 -.797E-01 0.122E+01 0.134E-04 -.319E-02 0.189E-02
-.765E+01 0.397E+01 0.408E+03 0.782E+01 -.378E+01 -.410E+03 -.185E+00 -.229E+00 0.153E+01 -.122E-03 -.286E-02 0.195E-02
-.211E+02 0.473E+01 0.300E+03 0.204E+02 -.497E+01 -.300E+03 0.678E+00 0.391E+00 0.424E+00 0.104E-03 -.160E-02 0.302E-02
-.516E+02 0.303E+02 0.204E+03 0.502E+02 -.295E+02 -.208E+03 0.117E+01 -.788E+00 0.274E+01 -.113E-02 -.531E-03 0.298E-02
-.358E+01 0.407E+01 0.519E+03 0.346E+01 -.406E+01 -.521E+03 0.751E-01 -.377E-02 0.259E+01 0.598E-04 -.305E-02 0.957E-03
-.281E+02 0.205E+02 0.182E+03 0.284E+02 -.226E+02 -.191E+03 -.845E+00 0.381E+01 0.107E+02 0.393E-03 -.484E-03 0.861E-03
-.459E+00 0.515E+01 0.409E+03 0.548E+00 -.493E+01 -.411E+03 -.301E+00 -.372E+00 0.172E+01 -.250E-03 0.270E-03 0.127E-02
-.389E+01 0.747E+01 0.402E+03 0.399E+01 -.727E+01 -.403E+03 0.402E-01 -.443E-01 0.127E+01 0.536E-03 -.515E-03 0.123E-02
-.614E+01 0.193E+02 0.297E+03 0.676E+01 -.189E+02 -.296E+03 -.318E+00 -.639E+00 -.972E+00 -.384E-04 -.158E-02 0.161E-02
-.165E+01 0.422E+01 0.513E+03 0.175E+01 -.375E+01 -.516E+03 -.396E-01 -.553E+00 0.293E+01 0.685E-04 -.132E-03 0.175E-02
-.434E+01 -.457E+01 0.403E+03 0.444E+01 0.411E+01 -.405E+03 0.731E-01 0.458E+00 0.156E+01 0.293E-03 0.241E-02 0.170E-02
-.773E+01 -.821E+01 0.275E+03 0.698E+01 0.805E+01 -.276E+03 0.370E+00 0.880E+00 0.170E+01 0.288E-03 0.749E-03 0.865E-03
0.439E+01 0.250E+01 0.398E+03 -.442E+01 -.266E+01 -.399E+03 -.553E-01 0.145E+00 0.111E+01 -.490E-04 0.136E-02 0.135E-02
-.396E+01 -.130E+02 0.172E+03 0.525E+01 0.118E+02 -.178E+03 -.105E+01 0.180E+01 0.568E+01 0.269E-03 0.181E-02 0.863E-03
-.805E+00 -.109E+01 0.508E+03 0.864E+00 0.630E+00 -.511E+03 -.390E-01 0.459E+00 0.249E+01 0.327E-04 0.219E-02 0.165E-02
0.461E+02 -.205E+02 0.157E+03 -.454E+02 0.198E+02 -.164E+03 0.692E+00 0.197E+01 0.675E+01 0.230E-03 0.228E-02 0.107E-02
-.335E+00 -.265E+01 0.511E+03 0.557E+00 0.270E+01 -.515E+03 -.246E+00 -.282E-01 0.297E+01 -.116E-03 0.240E-02 0.141E-02
0.155E+01 -.120E+02 0.422E+03 -.130E+01 0.117E+02 -.424E+03 -.490E-01 0.286E-01 0.146E+01 -.185E-03 0.196E-02 0.230E-02
0.415E+01 -.263E+02 0.284E+03 -.457E+01 0.263E+02 -.285E+03 -.192E-01 0.377E+00 0.227E+01 -.767E-04 0.247E-02 0.183E-02
-.633E+01 -.117E+02 0.407E+03 0.636E+01 0.115E+02 -.408E+03 0.716E-01 0.134E+00 0.106E+01 0.465E-04 0.256E-02 0.271E-02
-.135E+02 -.897E+01 0.288E+03 0.123E+02 0.856E+01 -.288E+03 0.873E+00 0.259E+00 0.208E+00 0.206E-03 0.254E-02 0.198E-02
-.649E+01 -.307E+02 0.220E+03 0.765E+01 0.298E+02 -.226E+03 -.126E+01 0.496E+00 0.636E+01 0.707E-03 0.489E-03 0.244E-02
-.167E+01 -.771E+01 0.518E+03 0.167E+01 0.720E+01 -.521E+03 -.133E-01 0.541E+00 0.297E+01 -.276E-03 0.209E-02 0.855E-03
0.299E+02 0.489E+02 0.192E+03 -.312E+02 -.487E+02 -.202E+03 0.504E+00 0.127E+01 0.113E+02 -.154E-03 -.197E-02 0.175E-02
0.396E+01 -.398E+01 0.520E+03 -.379E+01 0.381E+01 -.522E+03 -.184E+00 0.346E+00 0.259E+01 -.142E-03 0.145E-02 0.618E-03
0.593E+01 0.335E+01 0.405E+03 -.611E+01 -.338E+01 -.406E+03 -.132E-01 -.712E-01 0.123E+01 -.256E-03 -.221E-02 0.217E-02
0.119E+02 0.104E+02 0.287E+03 -.113E+02 -.100E+02 -.287E+03 -.748E+00 -.425E+00 0.173E+00 -.342E-03 -.700E-03 0.274E-02
0.350E+01 0.338E+01 0.425E+03 -.363E+01 -.307E+01 -.426E+03 0.213E+00 -.127E+00 0.119E+01 0.109E-04 -.131E-02 0.250E-02
0.811E+00 -.659E+00 0.328E+03 -.151E+01 0.420E+00 -.327E+03 0.103E+01 -.347E+00 -.798E+00 0.211E-03 0.227E-03 0.251E-02
0.421E+02 -.349E+02 0.192E+03 -.421E+02 0.352E+02 -.197E+03 0.504E+00 -.309E+01 0.521E+01 0.181E-03 -.230E-02 0.295E-02
0.429E+01 0.185E+01 0.520E+03 -.422E+01 -.200E+01 -.522E+03 -.444E-01 0.855E-01 0.257E+01 0.108E-04 -.180E-02 0.645E-03
0.161E+02 -.398E+02 0.177E+03 -.166E+02 0.403E+02 -.184E+03 0.571E+00 -.154E+01 0.700E+01 0.662E-03 -.437E-02 0.282E-02
-.394E+00 0.155E+01 0.513E+03 0.322E+00 -.184E+01 -.516E+03 0.547E-01 0.333E+00 0.269E+01 -.951E-04 -.240E-02 0.761E-03
0.285E+01 0.621E+01 0.405E+03 -.296E+01 -.632E+01 -.407E+03 0.114E+00 0.254E+00 0.165E+01 -.415E-03 -.213E-02 0.123E-02
-.331E+01 0.277E+01 0.280E+03 0.351E+01 -.296E+01 -.280E+03 -.262E+00 0.280E+00 0.507E+00 -.115E-03 -.259E-02 0.168E-02
0.650E+01 0.442E+01 0.415E+03 -.635E+01 -.462E+01 -.416E+03 -.222E+00 0.111E+00 0.162E+01 0.139E-03 -.269E-02 0.177E-02
0.165E+02 -.889E+01 0.283E+03 -.162E+02 0.862E+01 -.283E+03 -.568E+00 0.868E+00 0.690E+00 0.520E-05 -.293E-02 0.210E-02
-.113E+02 0.832E+01 0.164E+03 0.114E+02 -.952E+01 -.171E+03 -.677E+00 0.165E+01 0.736E+01 -.799E-03 0.128E-02 0.784E-03
0.245E+01 0.306E+01 0.515E+03 -.243E+01 -.347E+01 -.517E+03 0.133E-02 0.328E+00 0.259E+01 -.110E-03 -.230E-02 0.147E-02
0.114E+02 0.384E+02 0.150E+03 -.108E+02 -.384E+02 -.157E+03 0.578E+00 -.186E+00 0.658E+01 0.489E-03 0.968E-03 0.117E-02
-.119E+01 0.453E+01 0.511E+03 0.129E+01 -.458E+01 -.514E+03 -.151E+00 0.142E+00 0.276E+01 0.187E-03 -.130E-02 0.159E-02
0.568E+01 0.168E+02 0.279E+03 -.616E+01 -.168E+02 -.279E+03 0.410E+00 -.432E+00 -.390E-01 -.247E-03 -.159E-03 0.780E-03
0.219E+01 0.285E+01 0.512E+03 -.226E+01 -.267E+01 -.515E+03 0.462E-01 -.152E+00 0.232E+01 -.172E-03 0.714E-03 0.158E-02
0.128E+02 -.224E+01 0.279E+03 -.117E+02 0.279E+01 -.278E+03 -.115E+01 -.119E+00 -.353E+00 -.103E-03 0.203E-02 0.138E-02
-.122E+01 -.554E+01 0.511E+03 0.114E+01 0.548E+01 -.513E+03 0.513E-01 0.406E-01 0.253E+01 0.177E-03 0.271E-02 0.120E-02
-.114E+02 -.278E+02 0.302E+03 0.112E+02 0.276E+02 -.302E+03 -.382E+00 0.114E+01 0.721E-01 0.298E-03 0.118E-02 0.311E-02
-.201E+01 -.790E+00 0.523E+03 0.234E+01 0.102E+01 -.526E+03 -.315E+00 -.177E+00 0.270E+01 0.286E-04 -.930E-03 0.582E-03
0.354E+01 0.109E+02 0.312E+03 -.271E+01 -.108E+02 -.312E+03 -.701E+00 -.804E-01 -.366E+00 0.182E-03 -.250E-02 0.239E-02
0.101E+01 0.452E+01 0.520E+03 -.989E+00 -.415E+01 -.523E+03 -.373E-01 -.320E+00 0.275E+01 0.143E-03 -.270E-02 0.132E-02
0.115E+02 0.119E+02 0.296E+03 -.901E+01 -.106E+02 -.296E+03 -.226E+01 -.106E+01 -.300E+00 -.708E-05 -.668E-03 0.106E-02
-.264E+02 0.273E+02 -.326E+03 0.343E+02 -.384E+02 0.336E+03 -.790E+01 0.111E+02 -.961E+01 -.147E-03 0.306E-02 0.204E-03
0.518E+02 -.240E+02 -.761E+03 -.661E+02 0.293E+02 0.779E+03 0.141E+02 -.543E+01 -.185E+02 0.596E-03 0.130E-02 -.235E-04
-.439E+02 0.289E+02 -.277E+03 0.469E+02 -.327E+02 0.284E+03 -.284E+01 0.373E+01 -.671E+01 -.136E-02 -.329E-03 -.251E-02
-.108E+01 0.314E+02 -.173E+02 0.832E+01 -.390E+02 0.133E+02 -.725E+01 0.747E+01 0.405E+01 0.160E-02 -.407E-02 -.306E-03
0.197E+02 0.165E+02 -.387E+03 -.192E+02 -.178E+02 0.397E+03 -.671E+00 0.142E+01 -.100E+02 0.155E-02 -.380E-03 -.222E-02
-.489E+02 0.942E+02 -.739E+03 0.491E+02 -.102E+03 0.760E+03 -.928E-01 0.792E+01 -.213E+02 -.110E-02 0.404E-03 -.271E-02
-.122E+02 0.139E+02 -.255E+03 0.655E+01 -.123E+02 0.269E+03 0.562E+01 -.176E+01 -.135E+02 -.133E-04 -.180E-02 0.367E-04
-.543E-01 -.212E+02 -.287E+03 -.202E+01 0.292E+02 0.291E+03 0.220E+01 -.792E+01 -.405E+01 -.484E-03 -.333E-02 -.186E-02
-.247E+02 0.400E+02 -.766E+02 0.204E+02 -.628E+02 0.705E+02 0.425E+01 0.228E+02 0.607E+01 -.827E-03 0.147E-02 0.282E-02
0.841E+01 -.824E+02 -.321E+03 -.156E+02 0.880E+02 0.318E+03 0.720E+01 -.563E+01 0.327E+01 -.131E-02 0.272E-02 0.173E-02
-.299E+02 -.701E+02 -.732E+03 0.407E+02 0.768E+02 0.752E+03 -.108E+02 -.664E+01 -.202E+02 -.159E-02 -.307E-03 0.151E-02
0.209E+01 0.100E+02 -.211E+03 -.172E+01 -.118E+02 0.217E+03 -.446E+00 0.170E+01 -.676E+01 -.514E-03 0.168E-02 0.169E-03
0.873E+01 -.628E+02 -.155E+03 -.132E+02 0.651E+02 0.154E+03 0.442E+01 -.241E+01 0.422E+00 0.230E-03 0.189E-02 0.611E-03
-.286E+02 -.632E+02 -.249E+03 0.323E+02 0.742E+02 0.253E+03 -.381E+01 -.107E+02 -.311E+01 -.434E-03 0.253E-02 0.345E-03
-.558E+02 -.106E+03 -.649E+03 0.696E+02 0.115E+03 0.664E+03 -.139E+02 -.900E+01 -.151E+02 0.538E-03 0.143E-02 0.371E-03
-.233E+02 0.600E+02 -.763E+02 0.296E+02 -.783E+02 0.763E+02 -.634E+01 0.182E+02 -.191E+00 0.162E-02 -.939E-04 -.140E-02
0.281E+02 -.598E+01 -.642E+03 -.420E+02 0.638E+01 0.651E+03 0.138E+02 -.214E+00 -.979E+01 0.251E-03 0.378E-02 -.402E-02
-.437E+02 -.594E+02 -.220E+03 0.565E+02 0.656E+02 0.209E+03 -.128E+02 -.621E+01 0.116E+02 -.636E-03 0.230E-02 0.654E-03
-.446E+02 0.271E+02 -.331E+03 0.490E+02 -.300E+02 0.323E+03 -.450E+01 0.308E+01 0.788E+01 -.569E-03 -.175E-02 0.789E-03
-.553E+01 0.370E+01 -.658E+02 -.260E+01 0.138E+02 0.643E+02 0.808E+01 -.175E+02 0.138E+01 0.897E-03 -.971E-03 0.143E-02
-.393E+02 0.688E+02 -.230E+03 0.421E+02 -.808E+02 0.232E+03 -.287E+01 0.122E+02 -.186E+01 -.117E-02 -.970E-03 -.148E-02
0.586E+02 0.767E+02 -.129E+03 -.598E+02 -.840E+02 0.125E+03 0.122E+01 0.731E+01 0.416E+01 0.173E-02 -.264E-02 0.256E-02
-.430E+02 -.215E+02 -.102E+03 0.454E+02 0.856E+01 0.103E+03 -.254E+01 0.129E+02 -.104E+01 0.503E-03 0.293E-03 0.302E-02
-.127E+03 -.297E+00 -.223E+03 0.144E+03 0.469E+01 0.217E+03 -.179E+02 -.446E+01 0.618E+01 0.184E-02 -.311E-03 0.996E-04
0.982E+01 0.499E+02 -.722E+03 -.633E+01 -.492E+02 0.742E+03 -.346E+01 -.596E+00 -.201E+02 0.118E-02 -.184E-02 -.330E-02
0.804E+02 0.126E+02 -.354E+03 -.908E+02 -.115E+02 0.368E+03 0.103E+02 -.805E+00 -.139E+02 0.136E-02 -.141E-02 0.148E-02
0.728E+02 0.660E+02 -.284E+03 -.749E+02 -.740E+02 0.279E+03 0.211E+01 0.795E+01 0.429E+01 -.210E-02 -.147E-02 0.139E-02
0.744E+02 -.531E+02 0.402E+02 -.844E+02 0.587E+02 -.445E+02 0.100E+02 -.565E+01 0.414E+01 0.167E-02 0.112E-02 0.247E-02
0.258E+01 -.574E+01 -.172E+03 0.513E+01 0.172E+02 0.158E+03 -.795E+01 -.116E+02 0.140E+02 -.684E-03 -.181E-02 0.106E-02
0.180E+02 -.508E+01 -.350E+03 -.221E+02 -.350E+01 0.361E+03 0.427E+01 0.867E+01 -.110E+02 0.804E-03 0.339E-02 -.152E-02
0.443E+02 -.322E+02 -.675E+03 -.637E+02 0.411E+02 0.686E+03 0.193E+02 -.908E+01 -.106E+02 0.155E-03 0.199E-02 -.164E-02
-.327E+01 -.553E+02 -.614E+03 0.184E+02 0.575E+02 0.626E+03 -.149E+02 -.211E+01 -.119E+02 0.200E-02 -.294E-03 -.142E-02
0.169E+02 -.100E+02 -.804E+02 -.243E+02 0.203E+02 0.780E+02 0.741E+01 -.101E+02 0.251E+01 0.158E-02 0.254E-03 0.559E-03
0.604E+02 0.379E+02 -.244E+03 -.725E+02 -.362E+02 0.242E+03 0.120E+02 -.141E+01 0.153E+01 0.164E-02 0.130E-02 0.350E-02
0.697E+01 -.491E+02 -.321E+03 -.195E+01 0.559E+02 0.328E+03 -.504E+01 -.683E+01 -.619E+01 0.401E-03 0.118E-02 -.328E-03
0.115E+02 0.498E+02 0.480E+02 -.837E+01 -.591E+02 -.556E+02 -.317E+01 0.912E+01 0.756E+01 -.543E-04 -.127E-02 0.270E-02
-.323E+01 0.966E+02 -.603E+03 -.310E+01 -.118E+03 0.591E+03 0.623E+01 0.215E+02 0.117E+02 -.247E-05 0.205E-02 0.113E-02
0.313E+02 -.191E+02 -.256E+03 -.299E+02 0.209E+02 0.259E+03 -.144E+01 -.190E+01 -.259E+01 0.439E-03 -.367E-03 -.179E-02
-.607E+02 -.441E+01 -.314E+03 0.578E+02 0.421E+01 0.316E+03 0.294E+01 -.128E-01 -.237E+01 -.384E-03 -.529E-03 -.101E-02
0.130E+01 -.177E+02 -.284E+03 0.236E+01 0.164E+02 0.283E+03 -.368E+01 0.111E+01 0.169E+01 -.292E-03 0.308E-03 0.165E-02
0.512E+01 0.342E+02 -.337E+03 -.204E+01 -.332E+02 0.339E+03 -.315E+01 -.120E+01 -.224E+01 -.774E-04 0.616E-03 0.368E-03
0.590E+01 -.439E+02 -.302E+03 0.506E+00 0.431E+02 0.297E+03 -.670E+01 0.899E+00 0.500E+01 0.789E-03 0.492E-03 -.483E-03
0.686E+01 0.351E+01 -.351E+03 -.777E+01 -.211E+01 0.353E+03 0.767E+00 -.136E+01 -.200E+01 0.989E-03 0.730E-03 -.595E-03
-.367E+00 0.245E+02 -.270E+03 0.793E+00 -.213E+02 0.271E+03 -.379E+00 -.317E+01 -.143E+01 -.694E-04 0.127E-02 -.131E-02
-.223E+02 -.295E+02 -.363E+03 0.196E+02 0.252E+02 0.361E+03 0.270E+01 0.441E+01 0.222E+01 -.962E-04 -.659E-03 -.182E-02
0.304E+01 0.404E+01 -.336E+03 -.289E+01 -.287E+01 0.337E+03 -.150E+00 -.121E+01 -.607E+00 -.201E-03 -.823E-03 -.182E-02
0.158E+02 0.713E+02 -.287E+03 -.116E+02 -.712E+02 0.288E+03 -.422E+01 0.784E-01 -.646E+00 -.531E-03 -.777E-03 -.217E-02
-.473E+02 -.628E+02 -.260E+03 0.477E+02 0.596E+02 0.261E+03 -.269E+00 0.322E+01 -.147E+01 0.139E-02 -.649E-04 -.784E-03
-.483E+02 -.569E+01 -.270E+03 0.451E+02 0.508E+01 0.273E+03 0.336E+01 0.728E+00 -.300E+01 -.334E-03 0.108E-03 0.999E-03
-.313E+02 0.415E+02 -.282E+03 0.271E+02 -.444E+02 0.281E+03 0.412E+01 0.307E+01 0.248E+00 0.772E-03 -.101E-02 -.756E-03
0.344E+02 0.180E+02 -.225E+03 -.358E+02 -.164E+02 0.220E+03 0.114E+01 -.159E+01 0.555E+01 -.537E-03 -.162E-02 0.101E-03
0.246E+02 -.353E+02 -.386E+03 -.231E+02 0.392E+02 0.382E+03 -.158E+01 -.426E+01 0.343E+01 -.188E-03 -.433E-03 0.101E-03
0.182E+02 0.540E+01 -.203E+03 -.208E+02 -.299E+01 0.206E+03 0.278E+01 -.205E+01 -.265E+01 0.112E-02 0.775E-03 0.867E-03
-.248E+01 -.218E+02 -.236E+03 0.424E+01 0.230E+02 0.239E+03 -.149E+01 -.121E+01 -.286E+01 -.855E-04 0.105E-02 -.117E-02
-.331E+02 -.192E+02 -.368E+03 0.348E+02 0.156E+02 0.368E+03 -.182E+01 0.334E+01 -.241E+00 0.124E-03 0.132E-02 -.177E-02
0.138E+02 0.154E+02 -.251E+03 -.144E+02 -.133E+02 0.251E+03 0.522E+00 -.192E+01 -.622E+00 0.243E-03 0.113E-02 0.821E-03
0.150E+02 0.232E+02 -.411E+03 -.157E+02 -.183E+02 0.408E+03 0.816E+00 -.466E+01 0.301E+01 0.170E-03 -.349E-03 -.447E-03
-.332E+02 -.265E+02 -.339E+03 0.333E+02 0.230E+02 0.339E+03 -.401E-01 0.342E+01 -.722E+00 -.355E-03 0.644E-03 0.993E-03
0.449E+02 0.497E+02 -.324E+03 -.409E+02 -.508E+02 0.325E+03 -.415E+01 0.121E+01 -.378E+00 -.151E-03 -.159E-02 -.227E-02
-.211E+02 0.400E+02 -.328E+03 0.195E+02 -.399E+02 0.328E+03 0.130E+01 -.354E-01 -.291E+00 -.302E-03 -.241E-03 -.305E-03
0.157E+02 -.149E+02 -.286E+03 -.190E+02 0.170E+02 0.287E+03 0.365E+01 -.206E+01 -.118E+01 -.102E-02 0.162E-02 0.618E-03
-.542E+01 0.974E+00 -.273E+03 0.544E+01 -.997E+00 0.273E+03 -.168E-01 0.227E-01 -.141E+00 -.291E-03 0.818E-03 -.766E-03
0.140E+03 -.924E+01 -.565E+03 -.141E+03 0.920E+01 0.565E+03 -.310E+00 0.427E-01 -.171E+00 0.145E-02 0.554E-03 0.299E-02
-.199E+02 -.727E+02 -.553E+03 0.201E+02 0.755E+02 0.559E+03 0.410E+00 -.215E+01 -.576E+01 0.907E-03 0.738E-03 0.329E-02
-.895E+02 0.438E+02 -.579E+03 0.895E+02 -.444E+02 0.579E+03 -.618E+00 0.308E+00 0.773E+00 0.129E-02 0.155E-02 0.277E-03
0.435E+02 -.297E+02 -.697E+02 -.481E+02 0.327E+02 0.699E+02 0.459E+01 -.300E+01 -.137E+00 -.572E-04 0.176E-03 -.229E-03
0.976E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.512E+01 -.169E+01 -.305E-04 0.233E-03 -.127E-03
-.219E+02 0.172E+01 -.335E+02 0.238E+02 -.187E+01 0.284E+02 -.197E+01 0.141E+00 0.510E+01 -.910E-04 0.245E-03 -.107E-03
0.403E+02 0.621E+02 -.129E+03 -.419E+02 -.672E+02 0.129E+03 0.159E+01 0.514E+01 0.756E+00 0.119E-03 -.916E-04 0.260E-03
0.527E+02 -.375E+02 -.110E+03 -.558E+02 0.404E+02 0.107E+03 0.323E+01 -.297E+01 0.303E+01 -.620E-05 0.143E-03 0.291E-03
0.290E+02 -.173E+02 -.182E+03 -.298E+02 0.187E+02 0.187E+03 0.831E+00 -.129E+01 -.532E+01 0.215E-03 0.151E-03 0.303E-03
-.180E+02 -.774E+02 -.130E+03 0.192E+02 0.820E+02 0.130E+03 -.135E+01 -.512E+01 0.243E+00 0.291E-03 0.188E-04 0.361E-03
0.205E+02 0.853E+01 -.127E+03 -.205E+02 -.978E+01 0.129E+03 0.298E+00 0.112E+01 -.151E+01 0.156E-04 -.847E-04 -.214E-03
-.371E+02 -.220E+02 -.907E+02 0.409E+02 0.243E+02 0.940E+02 -.374E+01 -.225E+01 -.335E+01 -.840E-04 0.123E-03 -.209E-03
-.208E+02 -.358E+02 -.170E+03 0.216E+02 0.390E+02 0.173E+03 -.785E+00 -.339E+01 -.402E+01 0.106E-03 0.199E-03 0.118E-03
0.111E+02 0.592E+02 -.157E+03 -.129E+02 -.631E+02 0.159E+03 0.214E+01 0.417E+01 -.232E+01 0.200E-03 0.137E-03 0.151E-03
-.643E+02 0.202E+02 -.120E+03 0.695E+02 -.217E+02 0.118E+03 -.513E+01 0.146E+01 0.191E+01 0.884E-05 0.172E-03 0.174E-03
-----------------------------------------------------------------------------------------------
0.208E+01 -.260E+02 -.375E+02 -.185E-12 -.533E-13 -.639E-12 -.230E+01 0.260E+02 0.375E+02 0.163E-01 0.139E-01 0.104E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.026160 -1.222982 0.151931
-2.39143 18.28492 10.79530 -1.027208 -0.196171 0.105657
8.90215 15.88120 8.06106 0.021715 -0.067008 0.027043
0.13751 17.08306 8.06106 0.165576 0.185311 0.029581
-0.53805 18.88584 9.42818 0.436763 -0.508598 0.186952
-1.04031 14.67935 10.79530 0.755742 -1.884620 -0.759725
-1.71587 16.48213 6.69394 0.058200 -0.028610 -0.068821
7.72433 13.47749 10.79530 0.712146 0.061070 0.026816
6.54652 11.07378 8.06106 0.253928 -0.013214 -0.035182
10.25328 12.27563 8.06106 0.008136 -0.002904 -0.046430
9.57771 14.07842 9.42818 -0.156774 -0.204692 0.429330
9.07546 9.87192 10.79530 -0.129599 0.075407 -1.467659
8.39990 11.67470 6.69394 0.029198 -0.030199 -0.158348
5.36870 8.67006 10.79530 -0.159296 -0.412024 1.540849
4.19088 6.26635 8.06106 -0.203420 -0.176257 0.001196
7.89764 7.46821 8.06106 -0.020491 -0.046902 0.034952
7.22208 9.27099 9.42818 -0.008447 0.151041 0.465735
6.71982 5.06449 10.79530 -0.187973 0.029106 -0.894633
6.04426 6.86728 6.69394 -0.040378 0.005178 -0.050317
3.01306 3.86264 10.79530 -0.572204 1.712519 0.992756
1.83524 1.45892 8.06106 -0.210214 -0.159752 0.128965
5.54200 2.66078 8.06106 0.146659 0.149607 0.029418
4.86644 4.46357 9.42818 0.301640 -0.198530 -0.088881
3.68862 2.05985 6.69394 0.057910 -0.084760 -0.118586
3.84427 18.28492 8.06106 0.171520 0.002462 0.017380
6.21756 0.85800 9.42818 -0.384020 0.720206 0.489768
10.59988 0.25707 8.06106 -0.084328 -0.012718 -0.093552
6.37321 17.08306 10.79530 0.245897 0.609155 -0.585909
5.69765 18.88584 6.69394 0.020696 -0.001884 -0.113303
2.66645 15.88120 10.79530 1.385246 1.217593 -0.061729
1.99089 17.68399 6.69394 -0.022933 0.027063 -0.194331
1.48863 13.47749 8.06106 0.202612 -0.214388 -0.052324
0.81307 15.28027 9.42818 -0.443454 0.378589 0.589742
5.19539 14.67935 8.06106 0.103016 -0.003201 -0.010461
4.51983 16.48213 9.42818 -0.309394 -0.155847 0.033269
4.01758 12.27563 10.79530 -0.093048 -0.423163 0.520835
3.34201 14.07842 6.69394 -0.016015 0.039988 -0.148951
0.31082 11.07378 10.79530 -0.718496 1.469672 1.386559
-0.36475 12.87656 6.69394 -0.015237 0.180455 -0.042270
-0.86700 8.67006 8.06106 -0.192038 -0.102504 -0.019106
-1.54256 10.47285 9.42818 -0.102453 -0.039961 0.487735
2.83976 9.87192 8.06106 0.090893 0.182057 0.029176
2.16420 11.67470 9.42818 0.337066 -0.586293 -0.303957
1.66194 7.46821 10.79530 0.530290 -2.750236 -0.561278
0.98638 9.27099 6.69394 0.032711 -0.070601 -0.022772
10.42658 6.26635 10.79530 0.040402 -1.076412 0.120316
9.75102 8.06914 6.69394 -0.015269 0.046076 -0.118531
9.24876 3.86264 8.06106 0.000863 0.137934 0.027303
8.57320 5.66542 9.42818 -0.054659 0.085878 0.548029
0.48412 5.06449 8.06106 -0.078250 -0.098082 0.078999
-0.19144 6.86728 9.42818 -0.290808 0.597605 0.490496
11.77770 2.66078 10.79530 -0.573633 0.452154 -0.566691
11.10214 4.46357 6.69394 0.023631 -0.084103 -0.139405
8.07094 1.45892 10.79530 1.217184 -0.180575 -0.475250
7.39538 3.26171 6.69394 -0.049529 0.089000 -0.192593
9.92432 2.05985 9.42818 -0.065940 -0.429843 0.223898
-0.01814 0.85800 6.69394 -0.020255 0.031202 -0.088460
8.22659 17.68399 9.42818 -0.063726 0.432474 0.190382
7.04877 15.28027 6.69394 -0.027352 -0.015733 -0.115914
5.87095 12.87656 9.42818 -0.655858 0.925992 0.078665
4.69314 10.47285 6.69394 0.016461 0.051155 -0.067603
3.51532 8.06914 9.42818 0.130185 -0.050491 -0.002399
2.33750 5.66542 6.69394 -0.015578 0.051988 -0.150379
1.15968 3.26171 9.42818 0.275108 0.159859 -0.113941
6.79751 16.77549 12.42605 -0.002092 0.019350 0.105829
8.11740 19.09283 14.14548 -0.188251 -0.049818 -0.215165
8.58107 2.29240 12.23549 0.159566 -0.064613 0.002625
10.86332 4.64102 11.52382 -0.005385 -0.122968 0.000769
11.39630 2.33962 12.46612 -0.132665 0.165451 0.011268
8.13262 7.41478 14.22857 0.050163 0.000170 -0.156832
9.32641 9.62525 12.40925 -0.011432 -0.196058 0.058978
10.26071 6.87071 12.44982 0.128968 0.087043 -0.243743
7.70999 12.04522 11.84051 -0.118619 0.039248 0.048630
8.60034 14.18319 12.46216 0.024492 0.063051 -0.046612
10.02727 11.86423 14.06021 0.011942 0.036794 -0.313246
9.60972 17.24724 12.10034 -0.076257 -0.054938 0.016324
3.19157 13.29585 11.98720 -0.077264 -0.043397 -0.063957
3.75869 15.85000 12.18521 -0.113938 0.278625 -0.010465
5.55390 13.68363 13.59172 -0.072062 0.039379 -0.128422
2.11166 18.22960 11.72632 -0.027126 -0.063091 -0.193096
6.36998 1.35265 13.47874 -0.092074 0.190590 -0.126716
4.97535 18.45255 12.18391 0.038945 0.051456 0.171598
4.10792 4.23294 12.38542 -0.119575 0.156155 0.008850
6.21103 6.36166 11.75563 -0.051644 -0.007793 -0.139253
6.72418 4.00210 12.12378 0.019181 0.197716 -0.009563
4.14376 8.97538 12.13352 0.014299 -0.011343 0.008299
4.95043 11.37723 11.92782 -0.148410 -0.011422 0.032473
6.45030 8.76692 12.39142 0.002609 -0.063277 -0.064569
0.10606 5.77908 13.95680 0.030838 0.063318 -0.252539
1.65009 7.76773 12.51802 -0.096874 0.327985 -0.088957
-0.37803 10.50734 12.43574 -0.015242 -0.052978 -0.140787
0.09729 12.87905 11.35118 0.039207 -0.085081 -0.176848
2.02566 10.79881 12.13338 -0.242727 -0.107967 -0.092779
-1.29654 15.06709 12.46489 0.154023 0.084959 0.078092
-0.11861 17.44273 13.66803 -0.093063 -0.117844 0.053621
1.40353 14.75830 13.29438 0.198072 0.079703 0.246787
0.55766 0.52378 11.69918 0.018119 0.095070 0.133838
2.17270 2.96014 12.08732 -0.074710 0.248624 -0.080790
3.57294 0.67515 12.32762 -0.020188 0.065546 0.096807
2.04080 5.71905 11.33391 -0.007254 -0.175478 -0.018227
4.57159 9.14292 14.76423 -0.105932 0.129259 0.164489
9.91583 3.40613 12.73121 -0.059154 -0.112319 0.126350
9.53645 8.15871 13.59202 0.094828 -0.204312 -0.016824
8.77735 12.58111 13.18954 -0.009319 -0.139666 0.237041
8.15710 17.48063 13.58621 -0.069054 -0.212296 -0.147226
4.10279 14.40717 13.09760 -0.297706 0.044623 0.020836
5.11755 16.95881 13.29019 -0.138933 0.037168 -0.009498
3.47525 18.95751 12.95935 0.047791 0.074145 0.018303
7.21542 2.82956 13.41074 0.016142 0.108749 -0.035186
5.49274 5.03882 13.17107 -0.002373 -0.031467 0.008699
6.67085 7.22647 13.35225 0.018146 0.181938 -0.170987
5.31668 9.81622 13.31780 0.133536 -0.046747 -0.098015
6.12719 12.12790 13.08462 0.153629 0.115838 -0.001804
1.58300 5.97414 13.09947 -0.086983 0.252790 -0.060207
2.56446 9.26439 12.80711 -0.249744 -0.018581 0.176525
0.92852 11.08960 13.65945 -0.069234 -0.459653 -0.024389
1.41599 13.17833 12.56058 0.161516 0.365077 -0.147827
0.16392 15.89337 13.08287 0.276707 -0.067976 0.193865
1.16617 18.58747 13.51750 -0.033554 -0.288543 0.023839
1.96237 1.29565 12.62836 -0.015700 0.113388 0.018185
2.86006 3.79884 13.62075 0.114557 0.244486 0.092904
12.18907 1.02951 13.45252 0.106595 -0.007945 -0.080040
11.00058 5.46864 13.41114 -0.092835 0.084733 -0.053380
10.70052 10.32215 13.55962 -0.288334 0.083369 0.027210
9.49341 15.63473 12.97405 0.291761 0.019064 -0.101477
6.60653 9.21548 22.52737 0.003988 0.000139 0.000923
3.06677 9.55431 16.57051 -0.433712 -0.000840 -0.185558
4.50113 9.68559 16.12297 0.537619 0.739610 -0.002511
5.46206 9.05615 17.15331 -0.619231 -0.321880 0.392735
5.68817 9.81569 22.55197 0.010950 -0.006867 -0.002025
6.38482 8.19435 22.86204 0.003784 0.009750 -0.005187
7.00094 9.18787 21.50345 -0.003144 -0.000623 0.008394
2.74959 8.50855 16.41875 -0.024308 0.022647 0.143984
2.40652 10.17917 15.93927 0.141099 -0.062416 0.386164
2.91805 9.81716 17.62622 0.068576 0.066617 0.010611
4.78063 10.77289 16.05690 -0.152922 -0.469634 -0.046115
1.54513 9.61077 14.22630 0.347435 -0.137268 0.082539
7.35314 9.66405 23.19461 -0.006220 -0.005021 -0.008462
5.61415 9.78077 17.98261 -0.044803 -0.117096 -0.316804
4.99609 8.16132 17.63652 0.310319 0.240211 -0.407808
6.44760 8.78427 16.77020 0.123692 -0.009151 -0.258526
-----------------------------------------------------------------------------------
total drift: -0.198992 0.064530 0.099420
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.4411955955 eV
energy without entropy= -785.5250919580 energy(sigma->0) = -785.46916105
d Force = 0.1626968E+00[ 0.541E-01, 0.271E+00] d Energy = 0.1618735E+00 0.823E-03
d Force =-0.1837542E+02[-0.177E+02,-0.191E+02] d Ewald =-0.1837769E+02 0.227E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.161873 1 .order -0.162697 -0.271314 -0.054080
(g-gl).g = 0.405E+00 g.g = 0.413E+00 gl.gl = 0.553E+00
g(Force) = 0.413E+00 g(Stress)= 0.000E+00 ortho = 0.100E-03
gamma = 0.73270
trial = 0.65711
opt step = 0.82551 (harmonic = 0.82070) maximal distance =0.06024581
next E = -785.448111 (d E = -0.16879)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.9383726E-02 (-0.7085495E+00)
number of electron 577.9999665 magnetization
augmentation part 8.5350592 magnetization
free energy = -0.785431806410E+03 energy without entropy= -0.785515376395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1781479E-01 (-0.1973140E-01)
number of electron 577.9999665 magnetization
augmentation part 8.5383193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7698
0.7698
free energy = -0.785449621202E+03 energy without entropy= -0.785534356258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.9919186E-03 (-0.3494607E-03)
number of electron 577.9999665 magnetization
augmentation part 8.5384391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
1.1392 1.1392
free energy = -0.785448629283E+03 energy without entropy= -0.785531943355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.1713989E-03 (-0.4923038E-03)
number of electron 577.9999665 magnetization
augmentation part 8.5376742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
1.7185 1.0916 0.4044
free energy = -0.785448800682E+03 energy without entropy= -0.785535630931E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.6892068E-03 (-0.3530591E-03)
number of electron 577.9999665 magnetization
augmentation part 8.5393613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9381
1.8496 1.0189 0.5309 0.3529
free energy = -0.785448111475E+03 energy without entropy= -0.785531962441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1740630E-04 (-0.5457118E-04)
number of electron 577.9999665 magnetization
augmentation part 8.5365072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
1.9098 0.9488 0.7274 0.7274 0.3479
free energy = -0.785448094069E+03 energy without entropy= -0.785532272727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.2430336E-04 (-0.2292144E-04)
number of electron 577.9999665 magnetization
augmentation part 8.5371305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
2.1484 0.8875 0.8875 0.8454 0.8454 0.3565
free energy = -0.785448069766E+03 energy without entropy= -0.785532350736E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.1043857E-04 (-0.9733514E-05)
number of electron 577.9999665 magnetization
augmentation part 8.5375984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
2.2761 1.1489 1.1489 0.7057 0.7057 0.3549 0.5762
free energy = -0.785448080204E+03 energy without entropy= -0.785532295722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.4650508E-05 (-0.2505588E-05)
number of electron 577.9999665 magnetization
augmentation part 8.5375984 magnetization
free energy = -0.785448084855E+03 energy without entropy= -0.785532258228E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5918 2 -92.4834 3 -91.0897 4 -91.0136 5 -91.2499
6 -93.1336 7 -91.1600 8 -92.7500 9 -91.1452 10 -91.0638
11 -91.4318 12 -92.6213 13 -91.1241 14 -93.0184 15 -90.9565
16 -91.0611 17 -91.3786 18 -92.3354 19 -91.1683 20 -92.9527
21 -91.0359 22 -90.9003 23 -91.1076 24 -91.1345 25 -91.0866
26 -91.4885 27 -90.9547 28 -92.7723 29 -91.1517 30 -92.8574
31 -91.0741 32 -91.1434 33 -91.7102 34 -90.9185 35 -91.3566
36 -92.6019 37 -91.1522 38 -92.8239 39 -91.2058 40 -90.9860
41 -91.2890 42 -90.9370 43 -91.1686 44 -92.6366 45 -91.2205
46 -92.7644 47 -91.1396 48 -91.0411 49 -91.2689 50 -91.0371
51 -91.3200 52 -93.1542 53 -91.1541 54 -92.7621 55 -91.0852
56 -91.2988 57 -91.2098 58 -91.2403 59 -91.1774 60 -91.3289
61 -91.2038 62 -91.2453 63 -91.1312 64 -91.2888 65 -79.4872
66 -78.0130 67 -79.5800 68 -79.2730 69 -79.8722 70 -77.4120
71 -79.5132 72 -79.4417 73 -79.4639 74 -79.2441 75 -77.9980
76 -78.8443 77 -79.5533 78 -79.2123 79 -77.9548 80 -78.7253
81 -77.3738 82 -78.0841 83 -78.4967 84 -78.9015 85 -78.9949
86 -78.8426 87 -78.7824 88 -78.5253 89 -77.7301 90 -79.6782
91 -78.7488 92 -78.5895 93 -78.3674 94 -80.3345 95 -78.1306
96 -78.3588 97 -79.3869 98 -79.2737 99 -79.4240 100 -78.3993
101 -78.4894 102 -83.5081 103 -82.6859 104 -83.5726 105 -83.0751
106 -83.5218 107 -82.8276 108 -82.2789 109 -82.6126 110 -82.7571
111 -82.6324 112 -82.7915 113 -82.5268 114 -83.0049 115 -83.4507
116 -82.6380 117 -82.9003 118 -83.4361 119 -82.5906 120 -83.0760
121 -83.0250 122 -83.0948 123 -82.9607 124 -82.6027 125 -83.1786
126 -55.5385 127 -56.3955 128 -57.9500 129 -56.2937 130 -39.0685
131 -39.0515 132 -39.0890 133 -39.7114 134 -39.7308 135 -39.8951
136 -39.5831 137 -39.3138 138 -39.0449 139 -39.6122 140 -39.3080
141 -39.6523
E-fermi : -2.0190 XC(G=0): -3.2149 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2423 2.00000
2 -23.9286 2.00000
3 -23.7329 2.00000
4 -23.6225 2.00000
5 -23.6160 2.00000
6 -23.5509 2.00000
7 -23.5191 2.00000
8 -23.4364 2.00000
9 -23.3151 2.00000
10 -23.3023 2.00000
11 -23.2738 2.00000
12 -23.2451 2.00000
13 -23.1163 2.00000
14 -23.0872 2.00000
15 -22.7923 2.00000
16 -22.6985 2.00000
17 -22.6169 2.00000
18 -22.4164 2.00000
19 -22.3085 2.00000
20 -22.2754 2.00000
21 -22.2218 2.00000
22 -22.1927 2.00000
23 -22.0018 2.00000
24 -21.8491 2.00000
25 -21.8365 2.00000
26 -21.7520 2.00000
27 -21.6515 2.00000
28 -21.5762 2.00000
29 -21.5102 2.00000
30 -21.4885 2.00000
31 -21.4474 2.00000
32 -21.3256 2.00000
33 -21.3141 2.00000
34 -21.2828 2.00000
35 -21.0984 2.00000
36 -20.7972 2.00000
37 -20.7363 2.00000
38 -17.0854 2.00000
39 -14.9024 2.00000
40 -14.4528 2.00000
41 -13.2511 2.00000
42 -13.0662 2.00000
43 -13.0203 2.00000
44 -12.7056 2.00000
45 -12.6324 2.00000
46 -12.5579 2.00000
47 -12.5295 2.00000
48 -12.4994 2.00000
49 -12.4712 2.00000
50 -12.3963 2.00000
51 -12.3023 2.00000
52 -12.2536 2.00000
53 -12.2241 2.00000
54 -12.1521 2.00000
55 -11.9833 2.00000
56 -11.9008 2.00000
57 -11.8264 2.00000
58 -11.7459 2.00000
59 -11.6642 2.00000
60 -11.6263 2.00000
61 -11.5379 2.00000
62 -11.5130 2.00000
63 -11.4427 2.00000
64 -11.3499 2.00000
65 -11.3125 2.00000
66 -11.2668 2.00000
67 -11.2553 2.00000
68 -11.1607 2.00000
69 -11.1400 2.00000
70 -11.0375 2.00000
71 -11.0108 2.00000
72 -10.9868 2.00000
73 -10.9671 2.00000
74 -10.8317 2.00000
75 -10.7220 2.00000
76 -10.6076 2.00000
77 -10.5323 2.00000
78 -10.4861 2.00000
79 -10.4325 2.00000
80 -10.3314 2.00000
81 -10.3001 2.00000
82 -10.2441 2.00000
83 -10.2284 2.00000
84 -10.2168 2.00000
85 -10.1459 2.00000
86 -10.1130 2.00000
87 -10.0251 2.00000
88 -9.9888 2.00000
89 -9.9578 2.00000
90 -9.8887 2.00000
91 -9.8344 2.00000
92 -9.7742 2.00000
93 -9.7491 2.00000
94 -9.7317 2.00000
95 -9.6929 2.00000
96 -9.6227 2.00000
97 -9.5901 2.00000
98 -9.5705 2.00000
99 -9.5489 2.00000
100 -9.5030 2.00000
101 -9.4820 2.00000
102 -9.4409 2.00000
103 -9.3849 2.00000
104 -9.3520 2.00000
105 -9.2584 2.00000
106 -9.2342 2.00000
107 -9.1898 2.00000
108 -9.1780 2.00000
109 -9.1089 2.00000
110 -9.0787 2.00000
111 -9.0607 2.00000
112 -8.9968 2.00000
113 -8.9767 2.00000
114 -8.9222 2.00000
115 -8.8401 2.00000
116 -8.8121 2.00000
117 -8.7935 2.00000
118 -8.7340 2.00000
119 -8.7167 2.00000
120 -8.6432 2.00000
121 -8.6328 2.00000
122 -8.6021 2.00000
123 -8.5588 2.00000
124 -8.5249 2.00000
125 -8.5114 2.00000
126 -8.5042 2.00000
127 -8.4585 2.00000
128 -8.4154 2.00000
129 -8.4022 2.00000
130 -8.3837 2.00000
131 -8.3209 2.00000
132 -8.3028 2.00000
133 -8.2493 2.00000
134 -8.2236 2.00000
135 -8.1788 2.00000
136 -8.1470 2.00000
137 -8.1279 2.00000
138 -8.0679 2.00000
139 -8.0562 2.00000
140 -7.9793 2.00000
141 -7.9749 2.00000
142 -7.9452 2.00000
143 -7.9325 2.00000
144 -7.8978 2.00000
145 -7.8293 2.00000
146 -7.8056 2.00000
147 -7.7608 2.00000
148 -7.7309 2.00000
149 -7.6696 2.00000
150 -7.6413 2.00000
151 -7.5814 2.00000
152 -7.5260 2.00000
153 -7.4835 2.00000
154 -7.4567 2.00000
155 -7.4180 2.00000
156 -7.3721 2.00000
157 -7.3300 2.00000
158 -7.2876 2.00000
159 -7.2733 2.00000
160 -7.2204 2.00000
161 -7.2103 2.00000
162 -7.1727 2.00000
163 -7.1482 2.00000
164 -7.1307 2.00000
165 -7.1211 2.00000
166 -7.1163 2.00000
167 -7.0720 2.00000
168 -7.0399 2.00000
169 -7.0028 2.00000
170 -6.9838 2.00000
171 -6.9732 2.00000
172 -6.8921 2.00000
173 -6.8839 2.00000
174 -6.8751 2.00000
175 -6.8562 2.00000
176 -6.8459 2.00000
177 -6.8222 2.00000
178 -6.8157 2.00000
179 -6.7675 2.00000
180 -6.7561 2.00000
181 -6.6957 2.00000
182 -6.6223 2.00000
183 -6.5796 2.00000
184 -6.5601 2.00000
185 -6.5173 2.00000
186 -6.4996 2.00000
187 -6.4612 2.00000
188 -6.4404 2.00000
189 -6.4023 2.00000
190 -6.3789 2.00000
191 -6.3433 2.00000
192 -6.2815 2.00000
193 -6.2738 2.00000
194 -6.2401 2.00000
195 -6.2326 2.00000
196 -6.1918 2.00000
197 -6.1809 2.00000
198 -6.1384 2.00000
199 -6.0894 2.00000
200 -6.0802 2.00000
201 -6.0642 2.00000
202 -6.0277 2.00000
203 -6.0130 2.00000
204 -5.9705 2.00000
205 -5.9566 2.00000
206 -5.9236 2.00000
207 -5.8972 2.00000
208 -5.8820 2.00000
209 -5.8500 2.00000
210 -5.8241 2.00000
211 -5.8041 2.00000
212 -5.7270 2.00000
213 -5.6952 2.00000
214 -5.6736 2.00000
215 -5.6025 2.00000
216 -5.5950 2.00000
217 -5.5284 2.00000
218 -5.4879 2.00000
219 -5.4077 2.00000
220 -5.3940 2.00000
221 -5.3425 2.00000
222 -5.3202 2.00000
223 -5.2999 2.00000
224 -5.2275 2.00000
225 -5.1785 2.00000
226 -5.0847 2.00000
227 -5.0088 2.00000
228 -5.0021 2.00000
229 -4.8966 2.00000
230 -4.8053 2.00000
231 -4.7493 2.00000
232 -4.7294 2.00000
233 -4.7057 2.00000
234 -4.5578 2.00000
235 -4.5352 2.00000
236 -4.5263 2.00000
237 -4.4629 2.00000
238 -4.4563 2.00000
239 -4.4419 2.00000
240 -4.3883 2.00000
241 -4.3638 2.00000
242 -4.3494 2.00000
243 -4.3099 2.00000
244 -4.2835 2.00000
245 -4.2057 2.00000
246 -4.1644 2.00000
247 -4.1548 2.00000
248 -4.1466 2.00000
249 -4.1031 2.00000
250 -4.0217 2.00000
251 -4.0134 2.00000
252 -3.9155 2.00000
253 -3.9106 2.00000
254 -3.7842 2.00000
255 -3.7199 2.00000
256 -3.7179 2.00000
257 -3.6962 2.00000
258 -3.6739 2.00000
259 -3.6038 2.00000
260 -3.5440 2.00000
261 -3.4203 2.00000
262 -3.3432 2.00000
263 -3.2927 2.00000
264 -3.1818 2.00000
265 -3.0773 2.00000
266 -3.0322 2.00000
267 -2.9983 2.00000
268 -2.8568 2.00000
269 -2.8358 2.00000
270 -2.7729 2.00000
271 -2.7350 2.00001
272 -2.7033 2.00001
273 -2.6661 2.00005
274 -2.6437 2.00009
275 -2.6283 2.00014
276 -2.5995 2.00032
277 -2.5646 2.00079
278 -2.5134 2.00262
279 -2.4359 2.01206
280 -2.4201 2.01571
281 -2.3967 2.02257
282 -2.3949 2.02313
283 -2.3473 2.04233
284 -2.3312 2.04975
285 -2.3034 2.06190
286 -2.1600 1.92306
287 -2.1142 1.71276
288 -2.0724 1.43443
289 -2.0267 1.06472
290 -1.9864 0.72757
291 -1.9669 0.57502
292 -1.9093 0.20847
293 -1.7438 -0.06520
294 -1.6794 -0.03724
295 -1.6337 -0.02010
296 -1.5323 -0.00310
297 -1.4810 -0.00095
298 -1.4018 -0.00011
299 -1.3509 -0.00002
300 -1.2770 -0.00000
301 -1.2662 -0.00000
302 -1.1608 -0.00000
303 -1.0831 -0.00000
304 -1.0529 -0.00000
305 -0.9836 -0.00000
306 -0.9614 -0.00000
307 -0.8980 -0.00000
308 -0.8162 -0.00000
309 -0.7758 -0.00000
310 -0.7307 -0.00000
311 -0.7157 -0.00000
312 -0.6425 -0.00000
313 -0.5905 -0.00000
314 -0.5216 -0.00000
315 -0.4351 -0.00000
316 -0.4104 -0.00000
317 -0.3978 -0.00000
318 -0.3768 -0.00000
319 -0.2915 -0.00000
320 -0.2392 -0.00000
321 -0.2190 -0.00000
322 -0.1586 -0.00000
323 -0.1462 -0.00000
324 -0.0654 -0.00000
325 -0.0370 -0.00000
326 0.0920 -0.00000
327 0.0964 -0.00000
328 0.1203 -0.00000
329 0.1597 -0.00000
330 0.1974 -0.00000
331 0.2772 -0.00000
332 0.2908 -0.00000
333 0.3401 -0.00000
334 0.3614 -0.00000
335 0.4015 -0.00000
336 0.4384 -0.00000
337 0.4661 -0.00000
338 0.4975 -0.00000
339 0.5921 -0.00000
340 0.6235 -0.00000
341 0.6479 -0.00000
342 0.6715 -0.00000
343 0.6969 -0.00000
344 0.7444 -0.00000
345 0.7545 -0.00000
346 0.7846 -0.00000
347 0.8062 -0.00000
348 0.8561 -0.00000
349 0.9278 -0.00000
350 0.9483 -0.00000
351 0.9676 -0.00000
352 0.9853 -0.00000
353 1.0626 -0.00000
354 1.0781 -0.00000
355 1.1016 -0.00000
356 1.1712 -0.00000
357 1.1877 -0.00000
358 1.2586 -0.00000
359 1.2936 -0.00000
360 1.3528 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2421 2.00000
2 -23.9265 2.00000
3 -23.7344 2.00000
4 -23.6343 2.00000
5 -23.6209 2.00000
6 -23.5357 2.00000
7 -23.5186 2.00000
8 -23.4363 2.00000
9 -23.3123 2.00000
10 -23.2949 2.00000
11 -23.2748 2.00000
12 -23.2487 2.00000
13 -23.1333 2.00000
14 -23.0752 2.00000
15 -22.7920 2.00000
16 -22.6978 2.00000
17 -22.6168 2.00000
18 -22.4216 2.00000
19 -22.3023 2.00000
20 -22.2766 2.00000
21 -22.2247 2.00000
22 -22.1903 2.00000
23 -22.0009 2.00000
24 -21.8496 2.00000
25 -21.8368 2.00000
26 -21.7562 2.00000
27 -21.6520 2.00000
28 -21.5716 2.00000
29 -21.5103 2.00000
30 -21.4885 2.00000
31 -21.4474 2.00000
32 -21.3238 2.00000
33 -21.3160 2.00000
34 -21.2828 2.00000
35 -21.0983 2.00000
36 -20.7972 2.00000
37 -20.7363 2.00000
38 -17.0854 2.00000
39 -14.9023 2.00000
40 -14.4528 2.00000
41 -13.1751 2.00000
42 -13.0428 2.00000
43 -12.9545 2.00000
44 -12.8841 2.00000
45 -12.8358 2.00000
46 -12.6541 2.00000
47 -12.5929 2.00000
48 -12.5116 2.00000
49 -12.4169 2.00000
50 -12.3059 2.00000
51 -12.2215 2.00000
52 -12.1507 2.00000
53 -12.0913 2.00000
54 -12.0514 2.00000
55 -11.9790 2.00000
56 -11.8517 2.00000
57 -11.7808 2.00000
58 -11.7405 2.00000
59 -11.6790 2.00000
60 -11.6434 2.00000
61 -11.5615 2.00000
62 -11.5310 2.00000
63 -11.4785 2.00000
64 -11.4011 2.00000
65 -11.3476 2.00000
66 -11.3165 2.00000
67 -11.2650 2.00000
68 -11.2104 2.00000
69 -11.1574 2.00000
70 -11.1343 2.00000
71 -11.1001 2.00000
72 -10.9968 2.00000
73 -10.8174 2.00000
74 -10.6987 2.00000
75 -10.6721 2.00000
76 -10.6108 2.00000
77 -10.5245 2.00000
78 -10.4656 2.00000
79 -10.4149 2.00000
80 -10.3472 2.00000
81 -10.2733 2.00000
82 -10.2589 2.00000
83 -10.2167 2.00000
84 -10.1838 2.00000
85 -10.1532 2.00000
86 -10.1134 2.00000
87 -10.0767 2.00000
88 -10.0071 2.00000
89 -9.9788 2.00000
90 -9.9040 2.00000
91 -9.8811 2.00000
92 -9.8370 2.00000
93 -9.8016 2.00000
94 -9.7505 2.00000
95 -9.7243 2.00000
96 -9.6773 2.00000
97 -9.6248 2.00000
98 -9.5968 2.00000
99 -9.5341 2.00000
100 -9.4997 2.00000
101 -9.4709 2.00000
102 -9.4472 2.00000
103 -9.4089 2.00000
104 -9.3406 2.00000
105 -9.3177 2.00000
106 -9.2446 2.00000
107 -9.1993 2.00000
108 -9.1620 2.00000
109 -9.1260 2.00000
110 -9.0900 2.00000
111 -9.0596 2.00000
112 -9.0246 2.00000
113 -8.9627 2.00000
114 -8.9131 2.00000
115 -8.8778 2.00000
116 -8.8313 2.00000
117 -8.7491 2.00000
118 -8.7241 2.00000
119 -8.6944 2.00000
120 -8.6775 2.00000
121 -8.6194 2.00000
122 -8.5882 2.00000
123 -8.5643 2.00000
124 -8.5112 2.00000
125 -8.4865 2.00000
126 -8.4417 2.00000
127 -8.4274 2.00000
128 -8.3890 2.00000
129 -8.3695 2.00000
130 -8.3279 2.00000
131 -8.2947 2.00000
132 -8.2584 2.00000
133 -8.1852 2.00000
134 -8.1621 2.00000
135 -8.1381 2.00000
136 -8.1020 2.00000
137 -8.0725 2.00000
138 -8.0557 2.00000
139 -8.0090 2.00000
140 -8.0004 2.00000
141 -7.9494 2.00000
142 -7.9155 2.00000
143 -7.8925 2.00000
144 -7.8435 2.00000
145 -7.8036 2.00000
146 -7.7751 2.00000
147 -7.7148 2.00000
148 -7.6851 2.00000
149 -7.6213 2.00000
150 -7.5967 2.00000
151 -7.5705 2.00000
152 -7.5213 2.00000
153 -7.4841 2.00000
154 -7.4433 2.00000
155 -7.4317 2.00000
156 -7.4132 2.00000
157 -7.3583 2.00000
158 -7.3360 2.00000
159 -7.2787 2.00000
160 -7.2619 2.00000
161 -7.2297 2.00000
162 -7.2164 2.00000
163 -7.1856 2.00000
164 -7.1582 2.00000
165 -7.1455 2.00000
166 -7.1037 2.00000
167 -7.0761 2.00000
168 -7.0677 2.00000
169 -7.0290 2.00000
170 -6.9849 2.00000
171 -6.9700 2.00000
172 -6.9045 2.00000
173 -6.8822 2.00000
174 -6.8755 2.00000
175 -6.8569 2.00000
176 -6.8538 2.00000
177 -6.8458 2.00000
178 -6.8164 2.00000
179 -6.7899 2.00000
180 -6.7551 2.00000
181 -6.7360 2.00000
182 -6.7078 2.00000
183 -6.6464 2.00000
184 -6.5970 2.00000
185 -6.5772 2.00000
186 -6.5495 2.00000
187 -6.4854 2.00000
188 -6.4635 2.00000
189 -6.4435 2.00000
190 -6.4097 2.00000
191 -6.3786 2.00000
192 -6.3557 2.00000
193 -6.3354 2.00000
194 -6.2672 2.00000
195 -6.2489 2.00000
196 -6.2130 2.00000
197 -6.1787 2.00000
198 -6.1674 2.00000
199 -6.1108 2.00000
200 -6.0725 2.00000
201 -6.0413 2.00000
202 -6.0119 2.00000
203 -6.0001 2.00000
204 -5.9720 2.00000
205 -5.9395 2.00000
206 -5.9220 2.00000
207 -5.8780 2.00000
208 -5.8613 2.00000
209 -5.8356 2.00000
210 -5.8124 2.00000
211 -5.7535 2.00000
212 -5.6813 2.00000
213 -5.6475 2.00000
214 -5.6076 2.00000
215 -5.5686 2.00000
216 -5.5350 2.00000
217 -5.4896 2.00000
218 -5.4385 2.00000
219 -5.3926 2.00000
220 -5.3677 2.00000
221 -5.3259 2.00000
222 -5.2851 2.00000
223 -5.1925 2.00000
224 -5.1721 2.00000
225 -5.1314 2.00000
226 -5.0634 2.00000
227 -5.0501 2.00000
228 -5.0139 2.00000
229 -4.9742 2.00000
230 -4.9387 2.00000
231 -4.8724 2.00000
232 -4.8311 2.00000
233 -4.8198 2.00000
234 -4.6975 2.00000
235 -4.6734 2.00000
236 -4.6586 2.00000
237 -4.6032 2.00000
238 -4.5748 2.00000
239 -4.5132 2.00000
240 -4.4833 2.00000
241 -4.4181 2.00000
242 -4.3499 2.00000
243 -4.2820 2.00000
244 -4.2078 2.00000
245 -4.1406 2.00000
246 -4.1045 2.00000
247 -4.0078 2.00000
248 -3.9853 2.00000
249 -3.9681 2.00000
250 -3.9124 2.00000
251 -3.8580 2.00000
252 -3.8304 2.00000
253 -3.8083 2.00000
254 -3.7541 2.00000
255 -3.7136 2.00000
256 -3.6557 2.00000
257 -3.6137 2.00000
258 -3.5731 2.00000
259 -3.4886 2.00000
260 -3.4689 2.00000
261 -3.4182 2.00000
262 -3.3685 2.00000
263 -3.3015 2.00000
264 -3.2341 2.00000
265 -3.1954 2.00000
266 -3.0794 2.00000
267 -2.9390 2.00000
268 -2.9076 2.00000
269 -2.8942 2.00000
270 -2.8424 2.00000
271 -2.8106 2.00000
272 -2.7485 2.00000
273 -2.7025 2.00002
274 -2.6307 2.00013
275 -2.5968 2.00034
276 -2.5555 2.00099
277 -2.4970 2.00374
278 -2.4843 2.00485
279 -2.4593 2.00791
280 -2.4280 2.01379
281 -2.3850 2.02664
282 -2.3286 2.05097
283 -2.3019 2.06248
284 -2.2546 2.07019
285 -2.2200 2.05122
286 -2.1932 2.01203
287 -2.1705 1.95673
288 -2.1252 1.77314
289 -2.0642 1.37165
290 -1.9825 0.69651
291 -1.8995 0.16183
292 -1.8244 -0.04423
293 -1.7769 -0.07085
294 -1.7465 -0.06608
295 -1.6722 -0.03415
296 -1.5960 -0.01082
297 -1.5575 -0.00523
298 -1.4403 -0.00033
299 -1.4136 -0.00016
300 -1.3439 -0.00002
301 -1.3015 -0.00000
302 -1.2006 -0.00000
303 -1.1435 -0.00000
304 -1.0502 -0.00000
305 -0.9901 -0.00000
306 -0.9472 -0.00000
307 -0.8575 -0.00000
308 -0.8254 -0.00000
309 -0.7667 -0.00000
310 -0.7392 -0.00000
311 -0.6810 -0.00000
312 -0.6164 -0.00000
313 -0.5350 -0.00000
314 -0.5230 -0.00000
315 -0.4624 -0.00000
316 -0.4192 -0.00000
317 -0.3271 -0.00000
318 -0.2790 -0.00000
319 -0.2570 -0.00000
320 -0.2013 -0.00000
321 -0.1439 -0.00000
322 -0.1085 -0.00000
323 -0.0691 -0.00000
324 -0.0369 -0.00000
325 0.0023 -0.00000
326 0.0584 -0.00000
327 0.0961 -0.00000
328 0.1221 -0.00000
329 0.1681 -0.00000
330 0.1979 -0.00000
331 0.2385 -0.00000
332 0.2827 -0.00000
333 0.3257 -0.00000
334 0.3521 -0.00000
335 0.4178 -0.00000
336 0.4482 -0.00000
337 0.4895 -0.00000
338 0.5173 -0.00000
339 0.5591 -0.00000
340 0.6204 -0.00000
341 0.6497 -0.00000
342 0.6968 -0.00000
343 0.7087 -0.00000
344 0.7754 -0.00000
345 0.7974 -0.00000
346 0.8158 -0.00000
347 0.8713 -0.00000
348 0.9210 -0.00000
349 0.9473 -0.00000
350 0.9915 -0.00000
351 1.0218 -0.00000
352 1.0307 -0.00000
353 1.0772 -0.00000
354 1.1087 -0.00000
355 1.1177 -0.00000
356 1.1541 -0.00000
357 1.2069 -0.00000
358 1.2338 -0.00000
359 1.2611 -0.00000
360 1.2944 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2423 2.00000
2 -23.9286 2.00000
3 -23.7327 2.00000
4 -23.6261 2.00000
5 -23.6130 2.00000
6 -23.5512 2.00000
7 -23.5181 2.00000
8 -23.4349 2.00000
9 -23.3170 2.00000
10 -23.3075 2.00000
11 -23.2666 2.00000
12 -23.2469 2.00000
13 -23.1204 2.00000
14 -23.0828 2.00000
15 -22.7924 2.00000
16 -22.6987 2.00000
17 -22.6169 2.00000
18 -22.4171 2.00000
19 -22.3064 2.00000
20 -22.2758 2.00000
21 -22.2232 2.00000
22 -22.1922 2.00000
23 -22.0017 2.00000
24 -21.8492 2.00000
25 -21.8363 2.00000
26 -21.7520 2.00000
27 -21.6515 2.00000
28 -21.5762 2.00000
29 -21.5101 2.00000
30 -21.4885 2.00000
31 -21.4474 2.00000
32 -21.3256 2.00000
33 -21.3141 2.00000
34 -21.2828 2.00000
35 -21.0984 2.00000
36 -20.7972 2.00000
37 -20.7363 2.00000
38 -17.0854 2.00000
39 -14.9023 2.00000
40 -14.4528 2.00000
41 -13.2370 2.00000
42 -13.1299 2.00000
43 -12.9474 2.00000
44 -12.7556 2.00000
45 -12.6005 2.00000
46 -12.5666 2.00000
47 -12.5278 2.00000
48 -12.4850 2.00000
49 -12.4618 2.00000
50 -12.3998 2.00000
51 -12.3146 2.00000
52 -12.2814 2.00000
53 -12.2391 2.00000
54 -12.1460 2.00000
55 -11.9605 2.00000
56 -11.8258 2.00000
57 -11.8181 2.00000
58 -11.7496 2.00000
59 -11.6775 2.00000
60 -11.6458 2.00000
61 -11.6093 2.00000
62 -11.4987 2.00000
63 -11.4280 2.00000
64 -11.3576 2.00000
65 -11.3287 2.00000
66 -11.3057 2.00000
67 -11.2288 2.00000
68 -11.1912 2.00000
69 -11.1359 2.00000
70 -11.0894 2.00000
71 -11.0295 2.00000
72 -10.9397 2.00000
73 -10.8977 2.00000
74 -10.7464 2.00000
75 -10.6753 2.00000
76 -10.6110 2.00000
77 -10.5149 2.00000
78 -10.5056 2.00000
79 -10.4435 2.00000
80 -10.3758 2.00000
81 -10.3036 2.00000
82 -10.2691 2.00000
83 -10.2290 2.00000
84 -10.2142 2.00000
85 -10.1698 2.00000
86 -10.1077 2.00000
87 -10.0406 2.00000
88 -10.0298 2.00000
89 -9.9638 2.00000
90 -9.9161 2.00000
91 -9.8422 2.00000
92 -9.7765 2.00000
93 -9.7497 2.00000
94 -9.7174 2.00000
95 -9.7033 2.00000
96 -9.6119 2.00000
97 -9.5984 2.00000
98 -9.5727 2.00000
99 -9.5252 2.00000
100 -9.5002 2.00000
101 -9.4595 2.00000
102 -9.4019 2.00000
103 -9.3820 2.00000
104 -9.3385 2.00000
105 -9.3077 2.00000
106 -9.2036 2.00000
107 -9.1730 2.00000
108 -9.1386 2.00000
109 -9.1149 2.00000
110 -9.0799 2.00000
111 -9.0391 2.00000
112 -9.0158 2.00000
113 -8.9803 2.00000
114 -8.9398 2.00000
115 -8.8363 2.00000
116 -8.8154 2.00000
117 -8.8006 2.00000
118 -8.7306 2.00000
119 -8.6918 2.00000
120 -8.6426 2.00000
121 -8.6285 2.00000
122 -8.5880 2.00000
123 -8.5758 2.00000
124 -8.5309 2.00000
125 -8.5199 2.00000
126 -8.4879 2.00000
127 -8.4629 2.00000
128 -8.4287 2.00000
129 -8.4237 2.00000
130 -8.3797 2.00000
131 -8.3343 2.00000
132 -8.3050 2.00000
133 -8.2586 2.00000
134 -8.2308 2.00000
135 -8.1862 2.00000
136 -8.1433 2.00000
137 -8.1145 2.00000
138 -8.0899 2.00000
139 -8.0436 2.00000
140 -8.0127 2.00000
141 -7.9944 2.00000
142 -7.9657 2.00000
143 -7.9006 2.00000
144 -7.8737 2.00000
145 -7.8191 2.00000
146 -7.7713 2.00000
147 -7.7509 2.00000
148 -7.7093 2.00000
149 -7.6808 2.00000
150 -7.6318 2.00000
151 -7.6024 2.00000
152 -7.5602 2.00000
153 -7.4892 2.00000
154 -7.4504 2.00000
155 -7.4044 2.00000
156 -7.3773 2.00000
157 -7.3169 2.00000
158 -7.2726 2.00000
159 -7.2630 2.00000
160 -7.2105 2.00000
161 -7.2047 2.00000
162 -7.1838 2.00000
163 -7.1699 2.00000
164 -7.1411 2.00000
165 -7.1237 2.00000
166 -7.0981 2.00000
167 -7.0703 2.00000
168 -7.0339 2.00000
169 -7.0160 2.00000
170 -6.9813 2.00000
171 -6.9335 2.00000
172 -6.9115 2.00000
173 -6.8819 2.00000
174 -6.8750 2.00000
175 -6.8561 2.00000
176 -6.8459 2.00000
177 -6.8360 2.00000
178 -6.7898 2.00000
179 -6.7634 2.00000
180 -6.7383 2.00000
181 -6.6893 2.00000
182 -6.6586 2.00000
183 -6.5839 2.00000
184 -6.5566 2.00000
185 -6.5494 2.00000
186 -6.5148 2.00000
187 -6.4881 2.00000
188 -6.4421 2.00000
189 -6.4192 2.00000
190 -6.3581 2.00000
191 -6.3435 2.00000
192 -6.3028 2.00000
193 -6.2790 2.00000
194 -6.2425 2.00000
195 -6.2298 2.00000
196 -6.2129 2.00000
197 -6.1624 2.00000
198 -6.1333 2.00000
199 -6.1057 2.00000
200 -6.0942 2.00000
201 -6.0606 2.00000
202 -6.0469 2.00000
203 -6.0098 2.00000
204 -5.9852 2.00000
205 -5.9508 2.00000
206 -5.9262 2.00000
207 -5.9034 2.00000
208 -5.8858 2.00000
209 -5.8534 2.00000
210 -5.8097 2.00000
211 -5.8007 2.00000
212 -5.7132 2.00000
213 -5.6883 2.00000
214 -5.6476 2.00000
215 -5.6147 2.00000
216 -5.6049 2.00000
217 -5.5506 2.00000
218 -5.5210 2.00000
219 -5.4414 2.00000
220 -5.3924 2.00000
221 -5.3663 2.00000
222 -5.3423 2.00000
223 -5.2096 2.00000
224 -5.1416 2.00000
225 -5.0757 2.00000
226 -5.0254 2.00000
227 -4.9817 2.00000
228 -4.8819 2.00000
229 -4.8531 2.00000
230 -4.7678 2.00000
231 -4.7217 2.00000
232 -4.7107 2.00000
233 -4.6753 2.00000
234 -4.6387 2.00000
235 -4.5603 2.00000
236 -4.5386 2.00000
237 -4.5079 2.00000
238 -4.4907 2.00000
239 -4.4599 2.00000
240 -4.4345 2.00000
241 -4.3976 2.00000
242 -4.3555 2.00000
243 -4.3497 2.00000
244 -4.2787 2.00000
245 -4.2548 2.00000
246 -4.2220 2.00000
247 -4.1567 2.00000
248 -4.1468 2.00000
249 -4.1259 2.00000
250 -4.0838 2.00000
251 -4.0370 2.00000
252 -3.9900 2.00000
253 -3.9608 2.00000
254 -3.8907 2.00000
255 -3.7204 2.00000
256 -3.6943 2.00000
257 -3.6251 2.00000
258 -3.5695 2.00000
259 -3.4862 2.00000
260 -3.4767 2.00000
261 -3.4316 2.00000
262 -3.3403 2.00000
263 -3.2886 2.00000
264 -3.2267 2.00000
265 -3.1739 2.00000
266 -3.0006 2.00000
267 -2.9203 2.00000
268 -2.8724 2.00000
269 -2.8141 2.00000
270 -2.7657 2.00000
271 -2.7414 2.00000
272 -2.6863 2.00003
273 -2.6629 2.00005
274 -2.6327 2.00013
275 -2.5872 2.00044
276 -2.5748 2.00061
277 -2.5255 2.00200
278 -2.4987 2.00361
279 -2.4744 2.00592
280 -2.4649 2.00712
281 -2.4210 2.01549
282 -2.4087 2.01882
283 -2.3566 2.03815
284 -2.3325 2.04915
285 -2.3078 2.06014
286 -2.2845 2.06811
287 -2.2714 2.07051
288 -2.1617 1.92889
289 -2.1016 1.63710
290 -1.8691 0.04777
291 -1.8020 -0.06370
292 -1.7219 -0.05657
293 -1.7052 -0.04900
294 -1.6459 -0.02408
295 -1.5826 -0.00850
296 -1.5261 -0.00271
297 -1.4776 -0.00087
298 -1.3936 -0.00009
299 -1.3666 -0.00004
300 -1.3189 -0.00001
301 -1.1987 -0.00000
302 -1.1632 -0.00000
303 -1.1112 -0.00000
304 -1.0281 -0.00000
305 -1.0007 -0.00000
306 -0.9096 -0.00000
307 -0.8877 -0.00000
308 -0.8473 -0.00000
309 -0.7937 -0.00000
310 -0.7702 -0.00000
311 -0.7023 -0.00000
312 -0.6516 -0.00000
313 -0.6135 -0.00000
314 -0.5474 -0.00000
315 -0.5091 -0.00000
316 -0.4441 -0.00000
317 -0.4141 -0.00000
318 -0.3460 -0.00000
319 -0.3039 -0.00000
320 -0.2681 -0.00000
321 -0.1943 -0.00000
322 -0.1586 -0.00000
323 -0.0750 -0.00000
324 -0.0467 -0.00000
325 -0.0306 -0.00000
326 0.0176 -0.00000
327 0.1128 -0.00000
328 0.1555 -0.00000
329 0.1951 -0.00000
330 0.2167 -0.00000
331 0.2677 -0.00000
332 0.2806 -0.00000
333 0.3340 -0.00000
334 0.3439 -0.00000
335 0.3689 -0.00000
336 0.3936 -0.00000
337 0.4370 -0.00000
338 0.4720 -0.00000
339 0.5442 -0.00000
340 0.5618 -0.00000
341 0.6141 -0.00000
342 0.6406 -0.00000
343 0.6741 -0.00000
344 0.7244 -0.00000
345 0.7614 -0.00000
346 0.8270 -0.00000
347 0.8547 -0.00000
348 0.8810 -0.00000
349 0.9534 -0.00000
350 0.9714 -0.00000
351 1.0228 -0.00000
352 1.0484 -0.00000
353 1.0824 -0.00000
354 1.1109 -0.00000
355 1.1286 -0.00000
356 1.1879 -0.00000
357 1.2118 -0.00000
358 1.2379 -0.00000
359 1.2877 -0.00000
360 1.3162 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2421 2.00000
2 -23.9265 2.00000
3 -23.7341 2.00000
4 -23.6343 2.00000
5 -23.6224 2.00000
6 -23.5385 2.00000
7 -23.5128 2.00000
8 -23.4355 2.00000
9 -23.3213 2.00000
10 -23.2933 2.00000
11 -23.2683 2.00000
12 -23.2505 2.00000
13 -23.1344 2.00000
14 -23.0733 2.00000
15 -22.7922 2.00000
16 -22.6980 2.00000
17 -22.6168 2.00000
18 -22.4217 2.00000
19 -22.3021 2.00000
20 -22.2764 2.00000
21 -22.2244 2.00000
22 -22.1909 2.00000
23 -22.0008 2.00000
24 -21.8498 2.00000
25 -21.8366 2.00000
26 -21.7562 2.00000
27 -21.6520 2.00000
28 -21.5716 2.00000
29 -21.5101 2.00000
30 -21.4886 2.00000
31 -21.4474 2.00000
32 -21.3238 2.00000
33 -21.3160 2.00000
34 -21.2828 2.00000
35 -21.0983 2.00000
36 -20.7972 2.00000
37 -20.7363 2.00000
38 -17.0854 2.00000
39 -14.9023 2.00000
40 -14.4528 2.00000
41 -13.1616 2.00000
42 -13.0736 2.00000
43 -12.9512 2.00000
44 -12.8949 2.00000
45 -12.7616 2.00000
46 -12.6997 2.00000
47 -12.6207 2.00000
48 -12.5131 2.00000
49 -12.3922 2.00000
50 -12.3025 2.00000
51 -12.2082 2.00000
52 -12.1652 2.00000
53 -12.1003 2.00000
54 -12.0149 2.00000
55 -11.9736 2.00000
56 -11.8648 2.00000
57 -11.8005 2.00000
58 -11.7177 2.00000
59 -11.6876 2.00000
60 -11.6354 2.00000
61 -11.5646 2.00000
62 -11.5555 2.00000
63 -11.4908 2.00000
64 -11.4372 2.00000
65 -11.3858 2.00000
66 -11.3609 2.00000
67 -11.2468 2.00000
68 -11.1770 2.00000
69 -11.1517 2.00000
70 -11.1209 2.00000
71 -10.9874 2.00000
72 -10.8990 2.00000
73 -10.8648 2.00000
74 -10.7860 2.00000
75 -10.6503 2.00000
76 -10.6081 2.00000
77 -10.5236 2.00000
78 -10.4603 2.00000
79 -10.4366 2.00000
80 -10.3368 2.00000
81 -10.2841 2.00000
82 -10.2652 2.00000
83 -10.2470 2.00000
84 -10.1829 2.00000
85 -10.1400 2.00000
86 -10.1309 2.00000
87 -10.0802 2.00000
88 -10.0369 2.00000
89 -9.9703 2.00000
90 -9.9311 2.00000
91 -9.8908 2.00000
92 -9.8108 2.00000
93 -9.7853 2.00000
94 -9.7496 2.00000
95 -9.7122 2.00000
96 -9.6922 2.00000
97 -9.6031 2.00000
98 -9.5938 2.00000
99 -9.5387 2.00000
100 -9.5122 2.00000
101 -9.4534 2.00000
102 -9.4180 2.00000
103 -9.3999 2.00000
104 -9.3732 2.00000
105 -9.3207 2.00000
106 -9.2362 2.00000
107 -9.1878 2.00000
108 -9.1675 2.00000
109 -9.1247 2.00000
110 -9.0861 2.00000
111 -9.0564 2.00000
112 -9.0135 2.00000
113 -8.9464 2.00000
114 -8.9428 2.00000
115 -8.8718 2.00000
116 -8.8323 2.00000
117 -8.7443 2.00000
118 -8.7291 2.00000
119 -8.7067 2.00000
120 -8.6439 2.00000
121 -8.6159 2.00000
122 -8.5844 2.00000
123 -8.5570 2.00000
124 -8.5064 2.00000
125 -8.4857 2.00000
126 -8.4518 2.00000
127 -8.4232 2.00000
128 -8.4031 2.00000
129 -8.3679 2.00000
130 -8.3347 2.00000
131 -8.3058 2.00000
132 -8.2728 2.00000
133 -8.2196 2.00000
134 -8.1621 2.00000
135 -8.1385 2.00000
136 -8.1101 2.00000
137 -8.0778 2.00000
138 -8.0492 2.00000
139 -8.0173 2.00000
140 -7.9780 2.00000
141 -7.9397 2.00000
142 -7.9179 2.00000
143 -7.8918 2.00000
144 -7.8406 2.00000
145 -7.8034 2.00000
146 -7.7593 2.00000
147 -7.6980 2.00000
148 -7.6727 2.00000
149 -7.6238 2.00000
150 -7.6094 2.00000
151 -7.5594 2.00000
152 -7.5257 2.00000
153 -7.4758 2.00000
154 -7.4510 2.00000
155 -7.4381 2.00000
156 -7.4060 2.00000
157 -7.3636 2.00000
158 -7.3405 2.00000
159 -7.2853 2.00000
160 -7.2608 2.00000
161 -7.2458 2.00000
162 -7.2159 2.00000
163 -7.1753 2.00000
164 -7.1653 2.00000
165 -7.1300 2.00000
166 -7.0956 2.00000
167 -7.0754 2.00000
168 -7.0589 2.00000
169 -7.0174 2.00000
170 -6.9766 2.00000
171 -6.9483 2.00000
172 -6.9194 2.00000
173 -6.8876 2.00000
174 -6.8756 2.00000
175 -6.8652 2.00000
176 -6.8561 2.00000
177 -6.8458 2.00000
178 -6.8089 2.00000
179 -6.7927 2.00000
180 -6.7662 2.00000
181 -6.7473 2.00000
182 -6.7125 2.00000
183 -6.6619 2.00000
184 -6.6420 2.00000
185 -6.5850 2.00000
186 -6.5281 2.00000
187 -6.5027 2.00000
188 -6.4814 2.00000
189 -6.4266 2.00000
190 -6.4194 2.00000
191 -6.3798 2.00000
192 -6.3437 2.00000
193 -6.3120 2.00000
194 -6.2764 2.00000
195 -6.2490 2.00000
196 -6.1954 2.00000
197 -6.1797 2.00000
198 -6.1569 2.00000
199 -6.1205 2.00000
200 -6.0865 2.00000
201 -6.0587 2.00000
202 -6.0168 2.00000
203 -5.9948 2.00000
204 -5.9607 2.00000
205 -5.9534 2.00000
206 -5.9149 2.00000
207 -5.8754 2.00000
208 -5.8657 2.00000
209 -5.8250 2.00000
210 -5.8023 2.00000
211 -5.7651 2.00000
212 -5.7383 2.00000
213 -5.6587 2.00000
214 -5.6255 2.00000
215 -5.5660 2.00000
216 -5.5291 2.00000
217 -5.5132 2.00000
218 -5.4475 2.00000
219 -5.3952 2.00000
220 -5.3674 2.00000
221 -5.2927 2.00000
222 -5.2268 2.00000
223 -5.1951 2.00000
224 -5.1425 2.00000
225 -5.1164 2.00000
226 -5.0794 2.00000
227 -5.0154 2.00000
228 -4.9747 2.00000
229 -4.9492 2.00000
230 -4.8890 2.00000
231 -4.8285 2.00000
232 -4.7870 2.00000
233 -4.7697 2.00000
234 -4.7403 2.00000
235 -4.6820 2.00000
236 -4.6279 2.00000
237 -4.5832 2.00000
238 -4.5507 2.00000
239 -4.5152 2.00000
240 -4.4103 2.00000
241 -4.3836 2.00000
242 -4.3629 2.00000
243 -4.3329 2.00000
244 -4.2514 2.00000
245 -4.1929 2.00000
246 -4.1680 2.00000
247 -4.1243 2.00000
248 -4.0836 2.00000
249 -4.0330 2.00000
250 -3.9856 2.00000
251 -3.9386 2.00000
252 -3.8879 2.00000
253 -3.8348 2.00000
254 -3.7288 2.00000
255 -3.6711 2.00000
256 -3.6344 2.00000
257 -3.5920 2.00000
258 -3.5210 2.00000
259 -3.4763 2.00000
260 -3.4260 2.00000
261 -3.3663 2.00000
262 -3.3243 2.00000
263 -3.2590 2.00000
264 -3.2383 2.00000
265 -3.1919 2.00000
266 -3.0707 2.00000
267 -2.9808 2.00000
268 -2.9541 2.00000
269 -2.8941 2.00000
270 -2.8396 2.00000
271 -2.7669 2.00000
272 -2.6872 2.00002
273 -2.6822 2.00003
274 -2.6409 2.00010
275 -2.6079 2.00025
276 -2.5415 2.00138
277 -2.5243 2.00206
278 -2.4943 2.00395
279 -2.4518 2.00910
280 -2.4436 2.01055
281 -2.3882 2.02546
282 -2.3459 2.04297
283 -2.3165 2.05642
284 -2.3116 2.05853
285 -2.2474 2.06853
286 -2.1911 2.00784
287 -2.1626 1.93175
288 -2.0907 1.56542
289 -2.0527 1.28049
290 -2.0263 1.06165
291 -1.9789 0.66764
292 -1.7998 -0.06491
293 -1.7687 -0.07070
294 -1.6910 -0.04242
295 -1.6358 -0.02077
296 -1.5371 -0.00344
297 -1.4518 -0.00045
298 -1.3959 -0.00010
299 -1.3353 -0.00001
300 -1.3061 -0.00001
301 -1.2975 -0.00000
302 -1.2225 -0.00000
303 -1.1691 -0.00000
304 -1.0572 -0.00000
305 -1.0248 -0.00000
306 -0.9763 -0.00000
307 -0.8886 -0.00000
308 -0.8115 -0.00000
309 -0.7633 -0.00000
310 -0.7402 -0.00000
311 -0.6893 -0.00000
312 -0.6146 -0.00000
313 -0.5504 -0.00000
314 -0.5153 -0.00000
315 -0.4613 -0.00000
316 -0.4175 -0.00000
317 -0.3909 -0.00000
318 -0.3242 -0.00000
319 -0.2632 -0.00000
320 -0.2185 -0.00000
321 -0.1929 -0.00000
322 -0.1146 -0.00000
323 -0.0885 -0.00000
324 -0.0309 -0.00000
325 0.0494 -0.00000
326 0.0727 -0.00000
327 0.1013 -0.00000
328 0.1549 -0.00000
329 0.1956 -0.00000
330 0.2237 -0.00000
331 0.2806 -0.00000
332 0.3270 -0.00000
333 0.3712 -0.00000
334 0.4132 -0.00000
335 0.4406 -0.00000
336 0.4730 -0.00000
337 0.5018 -0.00000
338 0.5161 -0.00000
339 0.5515 -0.00000
340 0.6001 -0.00000
341 0.6241 -0.00000
342 0.6484 -0.00000
343 0.6833 -0.00000
344 0.7228 -0.00000
345 0.7387 -0.00000
346 0.7738 -0.00000
347 0.8271 -0.00000
348 0.8583 -0.00000
349 0.8852 -0.00000
350 0.9311 -0.00000
351 0.9652 -0.00000
352 0.9851 -0.00000
353 1.0218 -0.00000
354 1.0491 -0.00000
355 1.0849 -0.00000
356 1.1405 -0.00000
357 1.1780 -0.00000
358 1.2256 -0.00000
359 1.2513 -0.00000
360 1.2717 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2421 2.00000
2 -23.9265 2.00000
3 -23.7340 2.00000
4 -23.6361 2.00000
5 -23.6203 2.00000
6 -23.5370 2.00000
7 -23.5156 2.00000
8 -23.4353 2.00000
9 -23.3178 2.00000
10 -23.2947 2.00000
11 -23.2692 2.00000
12 -23.2508 2.00000
13 -23.1367 2.00000
14 -23.0713 2.00000
15 -22.7924 2.00000
16 -22.6979 2.00000
17 -22.6169 2.00000
18 -22.4211 2.00000
19 -22.3044 2.00000
20 -22.2756 2.00000
21 -22.2215 2.00000
22 -22.1928 2.00000
23 -22.0008 2.00000
24 -21.8498 2.00000
25 -21.8366 2.00000
26 -21.7562 2.00000
27 -21.6520 2.00000
28 -21.5716 2.00000
29 -21.5102 2.00000
30 -21.4886 2.00000
31 -21.4474 2.00000
32 -21.3239 2.00000
33 -21.3160 2.00000
34 -21.2828 2.00000
35 -21.0983 2.00000
36 -20.7972 2.00000
37 -20.7363 2.00000
38 -17.0854 2.00000
39 -14.9023 2.00000
40 -14.4528 2.00000
41 -13.1754 2.00000
42 -13.0256 2.00000
43 -12.9617 2.00000
44 -12.9137 2.00000
45 -12.8265 2.00000
46 -12.6677 2.00000
47 -12.5495 2.00000
48 -12.5125 2.00000
49 -12.4243 2.00000
50 -12.3051 2.00000
51 -12.2522 2.00000
52 -12.1634 2.00000
53 -12.0659 2.00000
54 -12.0196 2.00000
55 -11.9333 2.00000
56 -11.8737 2.00000
57 -11.8205 2.00000
58 -11.7576 2.00000
59 -11.6871 2.00000
60 -11.6435 2.00000
61 -11.5815 2.00000
62 -11.5303 2.00000
63 -11.4424 2.00000
64 -11.3991 2.00000
65 -11.3743 2.00000
66 -11.3516 2.00000
67 -11.2664 2.00000
68 -11.2294 2.00000
69 -11.1928 2.00000
70 -11.1322 2.00000
71 -11.0447 2.00000
72 -10.9058 2.00000
73 -10.7306 2.00000
74 -10.7038 2.00000
75 -10.6416 2.00000
76 -10.5756 2.00000
77 -10.5531 2.00000
78 -10.4967 2.00000
79 -10.4419 2.00000
80 -10.3964 2.00000
81 -10.3240 2.00000
82 -10.2777 2.00000
83 -10.2441 2.00000
84 -10.2009 2.00000
85 -10.1676 2.00000
86 -10.1299 2.00000
87 -10.0717 2.00000
88 -10.0503 2.00000
89 -9.9763 2.00000
90 -9.9050 2.00000
91 -9.8704 2.00000
92 -9.8312 2.00000
93 -9.7479 2.00000
94 -9.7296 2.00000
95 -9.7061 2.00000
96 -9.6587 2.00000
97 -9.6309 2.00000
98 -9.5742 2.00000
99 -9.5228 2.00000
100 -9.4909 2.00000
101 -9.4676 2.00000
102 -9.4436 2.00000
103 -9.4076 2.00000
104 -9.3635 2.00000
105 -9.2909 2.00000
106 -9.2332 2.00000
107 -9.2106 2.00000
108 -9.1830 2.00000
109 -9.1254 2.00000
110 -9.1009 2.00000
111 -9.0710 2.00000
112 -9.0114 2.00000
113 -8.9708 2.00000
114 -8.9090 2.00000
115 -8.8424 2.00000
116 -8.8159 2.00000
117 -8.7773 2.00000
118 -8.7333 2.00000
119 -8.7129 2.00000
120 -8.6657 2.00000
121 -8.6283 2.00000
122 -8.5892 2.00000
123 -8.5698 2.00000
124 -8.5070 2.00000
125 -8.4929 2.00000
126 -8.4446 2.00000
127 -8.4183 2.00000
128 -8.3983 2.00000
129 -8.3398 2.00000
130 -8.3212 2.00000
131 -8.3009 2.00000
132 -8.2471 2.00000
133 -8.2220 2.00000
134 -8.1783 2.00000
135 -8.1379 2.00000
136 -8.1107 2.00000
137 -8.0752 2.00000
138 -8.0550 2.00000
139 -8.0203 2.00000
140 -7.9838 2.00000
141 -7.9410 2.00000
142 -7.9073 2.00000
143 -7.8702 2.00000
144 -7.8599 2.00000
145 -7.8085 2.00000
146 -7.7809 2.00000
147 -7.7064 2.00000
148 -7.6756 2.00000
149 -7.6365 2.00000
150 -7.5983 2.00000
151 -7.5614 2.00000
152 -7.5244 2.00000
153 -7.4556 2.00000
154 -7.4442 2.00000
155 -7.4105 2.00000
156 -7.3889 2.00000
157 -7.3680 2.00000
158 -7.3421 2.00000
159 -7.3048 2.00000
160 -7.2702 2.00000
161 -7.2451 2.00000
162 -7.2201 2.00000
163 -7.1804 2.00000
164 -7.1752 2.00000
165 -7.1308 2.00000
166 -7.1046 2.00000
167 -7.0755 2.00000
168 -7.0561 2.00000
169 -7.0151 2.00000
170 -6.9767 2.00000
171 -6.9450 2.00000
172 -6.9123 2.00000
173 -6.8774 2.00000
174 -6.8742 2.00000
175 -6.8563 2.00000
176 -6.8459 2.00000
177 -6.8400 2.00000
178 -6.8251 2.00000
179 -6.7876 2.00000
180 -6.7716 2.00000
181 -6.7488 2.00000
182 -6.7141 2.00000
183 -6.6638 2.00000
184 -6.6283 2.00000
185 -6.5869 2.00000
186 -6.5695 2.00000
187 -6.5086 2.00000
188 -6.4854 2.00000
189 -6.4311 2.00000
190 -6.4173 2.00000
191 -6.3805 2.00000
192 -6.3474 2.00000
193 -6.3192 2.00000
194 -6.2726 2.00000
195 -6.2289 2.00000
196 -6.1997 2.00000
197 -6.1657 2.00000
198 -6.1499 2.00000
199 -6.1116 2.00000
200 -6.0867 2.00000
201 -6.0350 2.00000
202 -6.0204 2.00000
203 -5.9827 2.00000
204 -5.9618 2.00000
205 -5.9475 2.00000
206 -5.9242 2.00000
207 -5.8946 2.00000
208 -5.8779 2.00000
209 -5.8386 2.00000
210 -5.8077 2.00000
211 -5.7728 2.00000
212 -5.7306 2.00000
213 -5.6500 2.00000
214 -5.6229 2.00000
215 -5.5967 2.00000
216 -5.5417 2.00000
217 -5.5095 2.00000
218 -5.4422 2.00000
219 -5.3839 2.00000
220 -5.3560 2.00000
221 -5.2932 2.00000
222 -5.2251 2.00000
223 -5.1840 2.00000
224 -5.1372 2.00000
225 -5.0814 2.00000
226 -5.0666 2.00000
227 -5.0165 2.00000
228 -4.9781 2.00000
229 -4.9447 2.00000
230 -4.8777 2.00000
231 -4.8400 2.00000
232 -4.7873 2.00000
233 -4.7510 2.00000
234 -4.7173 2.00000
235 -4.6898 2.00000
236 -4.6481 2.00000
237 -4.5860 2.00000
238 -4.5503 2.00000
239 -4.5053 2.00000
240 -4.4852 2.00000
241 -4.4572 2.00000
242 -4.3792 2.00000
243 -4.3420 2.00000
244 -4.2889 2.00000
245 -4.1803 2.00000
246 -4.1713 2.00000
247 -4.1136 2.00000
248 -4.0673 2.00000
249 -3.9906 2.00000
250 -3.9603 2.00000
251 -3.9277 2.00000
252 -3.8750 2.00000
253 -3.7957 2.00000
254 -3.7356 2.00000
255 -3.6638 2.00000
256 -3.6207 2.00000
257 -3.5868 2.00000
258 -3.5079 2.00000
259 -3.4690 2.00000
260 -3.4249 2.00000
261 -3.4059 2.00000
262 -3.3663 2.00000
263 -3.2862 2.00000
264 -3.2218 2.00000
265 -3.1091 2.00000
266 -3.0773 2.00000
267 -3.0141 2.00000
268 -2.9806 2.00000
269 -2.8746 2.00000
270 -2.8019 2.00000
271 -2.7655 2.00000
272 -2.7300 2.00001
273 -2.7071 2.00001
274 -2.6332 2.00013
275 -2.5852 2.00047
276 -2.5604 2.00088
277 -2.5467 2.00122
278 -2.5171 2.00242
279 -2.4891 2.00440
280 -2.4173 2.01645
281 -2.3867 2.02601
282 -2.3277 2.05137
283 -2.2954 2.06484
284 -2.2593 2.07074
285 -2.2450 2.06777
286 -2.1939 2.01333
287 -2.1790 1.98003
288 -2.1531 1.89824
289 -2.0674 1.39644
290 -1.9051 0.18808
291 -1.8907 0.12413
292 -1.8573 0.01539
293 -1.7770 -0.07085
294 -1.7060 -0.04936
295 -1.6808 -0.03787
296 -1.5959 -0.01081
297 -1.5070 -0.00176
298 -1.4146 -0.00017
299 -1.3509 -0.00002
300 -1.3221 -0.00001
301 -1.2696 -0.00000
302 -1.1886 -0.00000
303 -1.1468 -0.00000
304 -1.0448 -0.00000
305 -0.9804 -0.00000
306 -0.9602 -0.00000
307 -0.8953 -0.00000
308 -0.8161 -0.00000
309 -0.7836 -0.00000
310 -0.7125 -0.00000
311 -0.6818 -0.00000
312 -0.6449 -0.00000
313 -0.5337 -0.00000
314 -0.4942 -0.00000
315 -0.4452 -0.00000
316 -0.4296 -0.00000
317 -0.3625 -0.00000
318 -0.3313 -0.00000
319 -0.2829 -0.00000
320 -0.2341 -0.00000
321 -0.1481 -0.00000
322 -0.1204 -0.00000
323 -0.0753 -0.00000
324 -0.0253 -0.00000
325 0.0281 -0.00000
326 0.0653 -0.00000
327 0.1328 -0.00000
328 0.1593 -0.00000
329 0.1860 -0.00000
330 0.2214 -0.00000
331 0.2474 -0.00000
332 0.2916 -0.00000
333 0.3264 -0.00000
334 0.3901 -0.00000
335 0.4251 -0.00000
336 0.4484 -0.00000
337 0.4875 -0.00000
338 0.5310 -0.00000
339 0.5571 -0.00000
340 0.6082 -0.00000
341 0.6511 -0.00000
342 0.6847 -0.00000
343 0.7098 -0.00000
344 0.7380 -0.00000
345 0.7567 -0.00000
346 0.7904 -0.00000
347 0.8193 -0.00000
348 0.8631 -0.00000
349 0.8940 -0.00000
350 0.9069 -0.00000
351 0.9470 -0.00000
352 0.9764 -0.00000
353 1.0056 -0.00000
354 1.0594 -0.00000
355 1.1126 -0.00000
356 1.1316 -0.00000
357 1.1710 -0.00000
358 1.2140 -0.00000
359 1.2539 -0.00000
360 1.2957 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.479 27.183 0.006 0.017 -0.002 0.010 0.033 -0.003
27.183 37.939 0.008 0.024 -0.002 0.014 0.046 -0.004
0.006 0.008 4.327 0.001 -0.002 8.072 0.002 -0.003
0.017 0.024 0.001 4.326 -0.000 0.002 8.070 -0.001
-0.002 -0.002 -0.002 -0.000 4.323 -0.003 -0.001 8.065
0.010 0.014 8.072 0.002 -0.003 15.068 0.005 -0.005
0.033 0.046 0.002 8.070 -0.001 0.005 15.063 -0.001
-0.003 -0.004 -0.003 -0.001 8.065 -0.005 -0.001 15.054
total augmentation occupancy for first ion, spin component: 1
6.812 -3.127 -0.871 1.813 0.040 0.332 -0.705 -0.019
-3.127 1.747 0.595 -1.423 -0.008 -0.197 0.489 0.007
-0.871 0.595 2.648 -0.469 -0.397 -0.714 0.143 0.224
1.813 -1.423 -0.469 3.960 -0.180 0.135 -1.161 0.089
0.040 -0.008 -0.397 -0.180 3.333 0.227 0.090 -0.844
0.332 -0.197 -0.714 0.135 0.227 0.215 -0.046 -0.091
-0.705 0.489 0.143 -1.161 0.090 -0.046 0.363 -0.034
-0.019 0.007 0.224 0.089 -0.844 -0.091 -0.034 0.239
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175367.21716174146.85515************ -204.62430 -50.35402 102.52396
Hartree180015.96856179004.07600************ -231.21666 -84.14183 66.07135
E(xc) -2229.84963 -2226.48167 -2224.32995 -1.91374 0.36319 0.00184
Local ************************351468.09231 384.85918 146.88182 -164.53306
n-local 2008.69510 1895.23859 1923.46125 43.74616 -3.17909 0.93343
augment -165.35906 -151.70456 -168.99631 -5.31607 0.32860 -0.29314
Kinetic 7473.40260 7407.46070 7390.37711 25.00898 -9.23418 -6.31298
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9030443 -25.7157348 -26.1910030 10.5435639 0.6645027 -1.6086124
in kB -4.4711688 -5.2494707 -5.3464894 2.1523060 0.1356480 -0.3283734
external PRESSURE = -5.0223763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.255E+01 -.447E+02 0.187E+03 0.323E+01 0.431E+02 -.193E+03 -.674E+00 0.336E+00 0.580E+01 -.561E-03 0.115E-02 -.184E-02
-.225E+02 0.281E+02 0.181E+03 0.219E+02 -.283E+02 -.186E+03 -.343E+00 0.174E-01 0.508E+01 -.486E-03 0.262E-02 -.117E-03
0.252E+01 -.505E+01 0.401E+03 -.257E+01 0.517E+01 -.403E+03 0.688E-01 -.188E+00 0.167E+01 -.960E-04 0.348E-02 -.590E-03
0.224E+01 -.320E+01 0.402E+03 -.221E+01 0.342E+01 -.403E+03 0.135E+00 -.412E-01 0.155E+01 -.427E-03 0.263E-02 -.782E-03
-.227E+01 0.104E+02 0.286E+03 0.289E+01 -.101E+02 -.286E+03 -.191E+00 -.855E+00 0.472E-01 -.846E-03 0.119E-02 -.131E-02
0.159E+02 -.237E+02 0.173E+03 -.168E+02 0.261E+02 -.180E+03 0.164E+01 -.429E+01 0.683E+01 -.217E-03 0.189E-02 0.576E-03
0.155E+01 -.256E+01 0.511E+03 -.164E+01 0.308E+01 -.514E+03 0.150E+00 -.558E+00 0.263E+01 -.492E-03 0.311E-02 -.626E-04
0.137E+02 -.744E+02 0.177E+03 -.150E+02 0.744E+02 -.185E+03 0.200E+01 0.211E-02 0.782E+01 0.269E-03 0.135E-02 0.215E-02
-.778E+01 -.336E+01 0.419E+03 0.797E+01 0.328E+01 -.421E+03 0.574E-01 0.661E-01 0.159E+01 0.165E-03 0.885E-03 0.453E-03
0.466E+01 -.298E+01 0.409E+03 -.487E+01 0.278E+01 -.411E+03 0.214E+00 0.195E+00 0.145E+01 -.238E-03 0.194E-02 0.392E-03
0.254E+01 -.114E+02 0.284E+03 -.366E+01 0.109E+02 -.285E+03 0.968E+00 0.339E+00 0.100E+01 -.242E-03 0.276E-02 0.378E-03
-.595E+01 0.560E+00 0.195E+03 0.674E+01 -.920E+00 -.199E+03 -.924E+00 0.443E+00 0.289E+01 -.304E-03 0.229E-03 0.746E-04
-.187E+01 -.267E+01 0.516E+03 0.197E+01 0.253E+01 -.519E+03 -.718E-01 0.112E+00 0.271E+01 -.131E-03 0.129E-02 -.652E-03
-.227E+02 0.281E+02 0.221E+03 0.225E+02 -.280E+02 -.230E+03 0.495E-01 -.556E+00 0.110E+02 -.828E-03 -.451E-03 0.132E-03
-.365E+01 0.675E+01 0.418E+03 0.351E+01 -.684E+01 -.419E+03 -.625E-01 -.764E-01 0.122E+01 0.149E-03 -.321E-02 -.343E-03
-.762E+01 0.400E+01 0.408E+03 0.778E+01 -.381E+01 -.410E+03 -.183E+00 -.232E+00 0.153E+01 -.147E-03 -.276E-02 -.506E-04
-.211E+02 0.469E+01 0.301E+03 0.204E+02 -.493E+01 -.300E+03 0.687E+00 0.394E+00 0.413E+00 0.911E-04 -.659E-03 0.373E-03
-.513E+02 0.302E+02 0.204E+03 0.499E+02 -.294E+02 -.208E+03 0.115E+01 -.730E+00 0.273E+01 0.677E-03 -.340E-02 -.256E-02
-.356E+01 0.411E+01 0.519E+03 0.344E+01 -.409E+01 -.521E+03 0.756E-01 -.948E-02 0.259E+01 0.213E-03 -.299E-02 -.510E-03
-.276E+02 0.205E+02 0.181E+03 0.279E+02 -.226E+02 -.191E+03 -.853E+00 0.379E+01 0.108E+02 -.551E-03 -.247E-02 -.825E-03
-.487E+00 0.512E+01 0.409E+03 0.581E+00 -.491E+01 -.411E+03 -.301E+00 -.367E+00 0.172E+01 -.851E-03 -.101E-02 -.127E-02
-.383E+01 0.748E+01 0.402E+03 0.393E+01 -.729E+01 -.403E+03 0.383E-01 -.411E-01 0.127E+01 0.603E-03 -.173E-02 -.129E-02
-.600E+01 0.194E+02 0.297E+03 0.662E+01 -.189E+02 -.296E+03 -.315E+00 -.633E+00 -.961E+00 0.185E-03 -.290E-02 -.127E-02
-.164E+01 0.422E+01 0.512E+03 0.174E+01 -.375E+01 -.516E+03 -.414E-01 -.550E+00 0.293E+01 0.228E-05 -.134E-02 0.306E-03
-.435E+01 -.458E+01 0.403E+03 0.445E+01 0.412E+01 -.405E+03 0.730E-01 0.455E+00 0.155E+01 0.923E-03 0.201E-02 -.116E-02
-.765E+01 -.818E+01 0.275E+03 0.690E+01 0.802E+01 -.276E+03 0.367E+00 0.876E+00 0.171E+01 0.637E-03 0.817E-04 -.179E-02
0.438E+01 0.254E+01 0.398E+03 -.441E+01 -.269E+01 -.399E+03 -.545E-01 0.145E+00 0.111E+01 0.644E-04 0.593E-03 -.153E-02
-.387E+01 -.131E+02 0.172E+03 0.516E+01 0.119E+02 -.179E+03 -.105E+01 0.177E+01 0.562E+01 0.282E-03 0.217E-02 -.593E-03
-.809E+00 -.108E+01 0.508E+03 0.866E+00 0.622E+00 -.511E+03 -.381E-01 0.458E+00 0.249E+01 0.382E-03 0.155E-02 0.320E-03
0.459E+02 -.204E+02 0.157E+03 -.452E+02 0.196E+02 -.164E+03 0.696E+00 0.202E+01 0.675E+01 0.440E-03 0.214E-02 -.130E-02
-.332E+00 -.267E+01 0.511E+03 0.551E+00 0.272E+01 -.515E+03 -.243E+00 -.273E-01 0.296E+01 0.232E-03 0.229E-02 0.103E-03
0.159E+01 -.120E+02 0.422E+03 -.134E+01 0.118E+02 -.424E+03 -.459E-01 0.341E-01 0.146E+01 0.732E-04 0.270E-02 0.401E-03
0.422E+01 -.263E+02 0.284E+03 -.465E+01 0.263E+02 -.285E+03 -.255E-01 0.372E+00 0.227E+01 -.119E-03 0.247E-02 -.312E-03
-.635E+01 -.117E+02 0.407E+03 0.638E+01 0.116E+02 -.408E+03 0.707E-01 0.134E+00 0.107E+01 0.428E-03 0.331E-02 -.179E-03
-.136E+02 -.900E+01 0.288E+03 0.124E+02 0.859E+01 -.288E+03 0.862E+00 0.255E+00 0.224E+00 0.307E-03 0.279E-02 -.936E-03
-.662E+01 -.307E+02 0.220E+03 0.777E+01 0.298E+02 -.226E+03 -.126E+01 0.508E+00 0.640E+01 -.166E-03 0.199E-02 0.255E-03
-.168E+01 -.774E+01 0.518E+03 0.167E+01 0.723E+01 -.521E+03 -.156E-01 0.544E+00 0.296E+01 0.189E-03 0.286E-02 -.283E-03
0.304E+02 0.488E+02 0.192E+03 -.316E+02 -.485E+02 -.202E+03 0.520E+00 0.125E+01 0.113E+02 0.318E-03 0.228E-02 0.431E-03
0.397E+01 -.401E+01 0.520E+03 -.381E+01 0.384E+01 -.522E+03 -.184E+00 0.348E+00 0.260E+01 -.155E-03 0.237E-02 -.511E-03
0.592E+01 0.335E+01 0.405E+03 -.610E+01 -.338E+01 -.406E+03 -.136E-01 -.717E-01 0.123E+01 -.260E-03 -.165E-02 0.326E-03
0.119E+02 0.102E+02 0.287E+03 -.113E+02 -.983E+01 -.287E+03 -.738E+00 -.419E+00 0.165E+00 -.284E-03 0.324E-03 0.637E-03
0.347E+01 0.339E+01 0.425E+03 -.359E+01 -.307E+01 -.426E+03 0.216E+00 -.131E+00 0.118E+01 0.222E-03 -.373E-03 0.455E-03
0.742E+00 -.735E+00 0.328E+03 -.146E+01 0.486E+00 -.328E+03 0.105E+01 -.340E+00 -.810E+00 -.337E-04 0.146E-02 0.824E-03
0.422E+02 -.352E+02 0.192E+03 -.421E+02 0.355E+02 -.198E+03 0.484E+00 -.298E+01 0.520E+01 0.455E-03 -.241E-02 -.785E-03
0.428E+01 0.186E+01 0.520E+03 -.421E+01 -.201E+01 -.522E+03 -.419E-01 0.802E-01 0.257E+01 0.792E-04 -.108E-02 -.630E-03
0.159E+02 -.391E+02 0.177E+03 -.165E+02 0.396E+02 -.184E+03 0.591E+00 -.163E+01 0.696E+01 -.961E-03 0.363E-03 -.200E-02
-.391E+00 0.156E+01 0.513E+03 0.319E+00 -.184E+01 -.516E+03 0.554E-01 0.333E+00 0.269E+01 -.275E-03 -.217E-02 -.597E-03
0.286E+01 0.625E+01 0.405E+03 -.298E+01 -.636E+01 -.407E+03 0.114E+00 0.254E+00 0.165E+01 -.563E-03 -.327E-02 -.136E-02
-.329E+01 0.285E+01 0.280E+03 0.349E+01 -.304E+01 -.280E+03 -.255E+00 0.278E+00 0.510E+00 -.416E-03 -.289E-02 -.116E-02
0.642E+01 0.449E+01 0.415E+03 -.627E+01 -.470E+01 -.416E+03 -.220E+00 0.111E+00 0.162E+01 -.159E-03 -.348E-02 -.688E-03
0.165E+02 -.877E+01 0.283E+03 -.162E+02 0.851E+01 -.283E+03 -.579E+00 0.865E+00 0.691E+00 0.134E-03 -.239E-02 -.335E-03
-.117E+02 0.846E+01 0.164E+03 0.118E+02 -.969E+01 -.172E+03 -.644E+00 0.169E+01 0.724E+01 0.876E-03 -.378E-02 -.114E-02
0.243E+01 0.309E+01 0.515E+03 -.241E+01 -.350E+01 -.517E+03 0.471E-02 0.326E+00 0.259E+01 -.358E-03 -.343E-02 -.151E-03
0.114E+02 0.387E+02 0.150E+03 -.107E+02 -.387E+02 -.157E+03 0.556E+00 -.195E+00 0.655E+01 -.505E-04 -.155E-02 -.244E-02
-.117E+01 0.456E+01 0.511E+03 0.126E+01 -.461E+01 -.514E+03 -.149E+00 0.143E+00 0.276E+01 0.359E-03 -.252E-02 0.514E-04
0.568E+01 0.169E+02 0.280E+03 -.616E+01 -.169E+02 -.279E+03 0.415E+00 -.434E+00 -.471E-01 0.227E-04 -.197E-02 -.206E-02
0.217E+01 0.286E+01 0.512E+03 -.224E+01 -.267E+01 -.515E+03 0.463E-01 -.150E+00 0.232E+01 -.445E-03 -.368E-03 0.239E-03
0.128E+02 -.226E+01 0.279E+03 -.118E+02 0.281E+01 -.278E+03 -.115E+01 -.118E+00 -.350E+00 -.343E-06 0.232E-02 -.126E-02
-.123E+01 -.556E+01 0.511E+03 0.115E+01 0.550E+01 -.513E+03 0.496E-01 0.375E-01 0.254E+01 0.869E-04 0.339E-02 -.157E-03
-.115E+02 -.279E+02 0.302E+03 0.112E+02 0.277E+02 -.302E+03 -.388E+00 0.114E+01 0.742E-01 0.321E-03 0.203E-02 0.598E-03
-.202E+01 -.799E+00 0.523E+03 0.235E+01 0.103E+01 -.526E+03 -.312E+00 -.177E+00 0.269E+01 0.190E-03 0.862E-04 -.687E-03
0.345E+01 0.109E+02 0.312E+03 -.263E+01 -.109E+02 -.312E+03 -.694E+00 -.786E-01 -.373E+00 0.220E-04 -.185E-02 0.339E-03
0.995E+00 0.457E+01 0.520E+03 -.973E+00 -.419E+01 -.523E+03 -.385E-01 -.319E+00 0.276E+01 0.983E-04 -.319E-02 -.296E-03
0.113E+02 0.119E+02 0.296E+03 -.878E+01 -.106E+02 -.296E+03 -.224E+01 -.106E+01 -.285E+00 -.851E-04 -.276E-02 -.123E-02
-.268E+02 0.273E+02 -.326E+03 0.346E+02 -.384E+02 0.335E+03 -.785E+01 0.111E+02 -.964E+01 -.265E-03 0.313E-02 -.777E-03
0.519E+02 -.240E+02 -.760E+03 -.663E+02 0.293E+02 0.778E+03 0.142E+02 -.543E+01 -.184E+02 -.911E-03 0.120E-02 -.140E-02
-.444E+02 0.287E+02 -.277E+03 0.474E+02 -.324E+02 0.284E+03 -.281E+01 0.366E+01 -.671E+01 -.123E-02 -.205E-02 -.283E-02
-.106E+01 0.308E+02 -.170E+02 0.826E+01 -.383E+02 0.128E+02 -.721E+01 0.736E+01 0.424E+01 0.126E-02 -.667E-02 0.790E-04
0.197E+02 0.170E+02 -.387E+03 -.192E+02 -.183E+02 0.397E+03 -.726E+00 0.151E+01 -.102E+02 0.325E-02 -.382E-02 -.523E-02
-.489E+02 0.942E+02 -.738E+03 0.491E+02 -.102E+03 0.759E+03 -.943E-01 0.778E+01 -.212E+02 -.147E-02 0.493E-03 -.226E-03
-.120E+02 0.136E+02 -.254E+03 0.646E+01 -.121E+02 0.268E+03 0.553E+01 -.173E+01 -.135E+02 0.226E-02 -.138E-02 -.132E-03
0.266E+00 -.207E+02 -.287E+03 -.242E+01 0.287E+02 0.291E+03 0.230E+01 -.800E+01 -.422E+01 -.165E-02 -.164E-02 -.269E-02
-.250E+02 0.396E+02 -.768E+02 0.206E+02 -.625E+02 0.708E+02 0.425E+01 0.229E+02 0.604E+01 -.125E-02 0.223E-02 0.721E-03
0.813E+01 -.823E+02 -.321E+03 -.152E+02 0.881E+02 0.317E+03 0.714E+01 -.567E+01 0.331E+01 -.153E-02 0.425E-02 -.535E-03
-.293E+02 -.706E+02 -.732E+03 0.400E+02 0.773E+02 0.752E+03 -.108E+02 -.662E+01 -.201E+02 0.201E-03 -.107E-03 0.251E-02
0.215E+01 0.993E+01 -.210E+03 -.181E+01 -.117E+02 0.217E+03 -.425E+00 0.172E+01 -.678E+01 0.127E-02 0.172E-02 -.235E-02
0.830E+01 -.623E+02 -.153E+03 -.129E+02 0.647E+02 0.152E+03 0.454E+01 -.250E+01 0.572E+00 -.141E-02 0.378E-02 -.979E-03
-.288E+02 -.634E+02 -.250E+03 0.324E+02 0.745E+02 0.253E+03 -.369E+01 -.108E+02 -.315E+01 -.202E-03 0.331E-02 0.125E-02
-.563E+02 -.105E+03 -.649E+03 0.702E+02 0.114E+03 0.664E+03 -.139E+02 -.900E+01 -.151E+02 -.382E-03 0.339E-02 0.560E-03
-.225E+02 0.590E+02 -.760E+02 0.288E+02 -.772E+02 0.759E+02 -.640E+01 0.181E+02 -.182E+00 0.229E-02 -.106E-02 -.127E-02
0.286E+02 -.605E+01 -.641E+03 -.425E+02 0.646E+01 0.650E+03 0.138E+02 -.240E+00 -.964E+01 0.147E-02 0.136E-02 -.331E-02
-.443E+02 -.593E+02 -.221E+03 0.572E+02 0.656E+02 0.210E+03 -.128E+02 -.621E+01 0.117E+02 -.118E-02 0.155E-02 0.160E-02
-.445E+02 0.271E+02 -.331E+03 0.489E+02 -.302E+02 0.323E+03 -.453E+01 0.328E+01 0.790E+01 -.699E-03 -.289E-02 0.772E-03
-.557E+01 0.396E+01 -.661E+02 -.248E+01 0.135E+02 0.645E+02 0.798E+01 -.174E+02 0.144E+01 0.224E-02 -.272E-02 0.120E-02
-.390E+02 0.687E+02 -.230E+03 0.418E+02 -.807E+02 0.232E+03 -.277E+01 0.122E+02 -.189E+01 -.295E-03 -.264E-02 -.100E-02
0.587E+02 0.770E+02 -.130E+03 -.599E+02 -.845E+02 0.126E+03 0.120E+01 0.745E+01 0.408E+01 0.140E-02 -.239E-02 0.294E-02
-.425E+02 -.217E+02 -.102E+03 0.449E+02 0.874E+01 0.103E+03 -.255E+01 0.129E+02 -.929E+00 0.150E-02 0.148E-02 0.198E-02
-.126E+03 -.504E+00 -.223E+03 0.144E+03 0.493E+01 0.217E+03 -.180E+02 -.452E+01 0.619E+01 0.314E-03 0.220E-02 0.108E-03
0.996E+01 0.498E+02 -.722E+03 -.651E+01 -.490E+02 0.742E+03 -.341E+01 -.802E+00 -.201E+02 -.708E-04 -.255E-03 -.892E-03
0.804E+02 0.127E+02 -.354E+03 -.908E+02 -.116E+02 0.368E+03 0.103E+02 -.846E+00 -.139E+02 0.226E-02 -.148E-03 -.719E-03
0.723E+02 0.656E+02 -.284E+03 -.744E+02 -.736E+02 0.279E+03 0.214E+01 0.795E+01 0.440E+01 -.310E-02 0.924E-03 0.156E-02
0.748E+02 -.537E+02 0.397E+02 -.847E+02 0.593E+02 -.441E+02 0.998E+01 -.572E+01 0.419E+01 0.204E-02 0.220E-02 0.164E-02
0.201E+01 -.524E+01 -.171E+03 0.569E+01 0.166E+02 0.156E+03 -.794E+01 -.115E+02 0.141E+02 -.138E-02 -.944E-04 -.262E-02
0.185E+02 -.522E+01 -.349E+03 -.226E+02 -.322E+01 0.360E+03 0.426E+01 0.852E+01 -.110E+02 0.132E-02 0.371E-02 -.245E-02
0.448E+02 -.327E+02 -.677E+03 -.642E+02 0.416E+02 0.688E+03 0.193E+02 -.895E+01 -.109E+02 0.204E-02 0.109E-02 0.122E-02
-.283E+01 -.553E+02 -.617E+03 0.178E+02 0.576E+02 0.630E+03 -.148E+02 -.214E+01 -.122E+02 0.238E-02 -.211E-02 0.383E-02
0.165E+02 -.101E+02 -.805E+02 -.239E+02 0.204E+02 0.782E+02 0.736E+01 -.102E+02 0.247E+01 0.150E-02 -.279E-03 -.223E-02
0.604E+02 0.377E+02 -.245E+03 -.724E+02 -.359E+02 0.244E+03 0.119E+02 -.149E+01 0.149E+01 -.198E-03 -.254E-02 0.230E-02
0.699E+01 -.487E+02 -.322E+03 -.189E+01 0.556E+02 0.328E+03 -.509E+01 -.679E+01 -.622E+01 -.145E-02 0.383E-03 -.146E-03
0.109E+02 0.514E+02 0.476E+02 -.763E+01 -.610E+02 -.552E+02 -.331E+01 0.937E+01 0.756E+01 -.519E-03 0.390E-03 0.156E-03
-.280E+01 0.956E+02 -.602E+03 -.359E+01 -.117E+03 0.591E+03 0.628E+01 0.213E+02 0.118E+02 -.348E-03 0.798E-04 0.232E-02
0.313E+02 -.188E+02 -.256E+03 -.300E+02 0.206E+02 0.259E+03 -.146E+01 -.198E+01 -.258E+01 -.104E-03 -.196E-02 0.974E-03
-.609E+02 -.389E+01 -.314E+03 0.580E+02 0.378E+01 0.316E+03 0.296E+01 -.113E+00 -.237E+01 -.146E-02 -.806E-03 0.140E-02
0.116E+01 -.179E+02 -.285E+03 0.246E+01 0.166E+02 0.283E+03 -.354E+01 0.107E+01 0.184E+01 -.769E-03 0.148E-02 -.767E-04
0.483E+01 0.343E+02 -.337E+03 -.177E+01 -.333E+02 0.339E+03 -.314E+01 -.121E+01 -.223E+01 -.909E-05 0.149E-02 0.147E-03
0.552E+01 -.434E+02 -.301E+03 0.872E+00 0.426E+02 0.296E+03 -.673E+01 0.829E+00 0.504E+01 0.121E-02 0.699E-03 -.193E-03
0.654E+01 0.379E+01 -.351E+03 -.744E+01 -.234E+01 0.353E+03 0.751E+00 -.143E+01 -.196E+01 0.624E-03 0.151E-02 -.741E-03
0.147E+00 0.243E+02 -.271E+03 0.315E+00 -.210E+02 0.272E+03 -.457E+00 -.316E+01 -.137E+01 0.116E-02 0.129E-03 -.812E-03
-.225E+02 -.298E+02 -.363E+03 0.198E+02 0.255E+02 0.361E+03 0.272E+01 0.447E+01 0.230E+01 -.798E-04 -.835E-03 0.590E-03
0.309E+01 0.393E+01 -.336E+03 -.296E+01 -.276E+01 0.337E+03 -.128E+00 -.121E+01 -.628E+00 -.270E-03 -.126E-02 0.125E-02
0.162E+02 0.711E+02 -.287E+03 -.119E+02 -.710E+02 0.287E+03 -.432E+01 0.893E-01 -.676E+00 0.901E-03 -.887E-03 0.273E-02
-.474E+02 -.625E+02 -.261E+03 0.477E+02 0.593E+02 0.262E+03 -.278E+00 0.317E+01 -.137E+01 -.881E-03 -.490E-03 0.246E-02
-.485E+02 -.614E+01 -.270E+03 0.453E+02 0.550E+01 0.273E+03 0.338E+01 0.791E+00 -.296E+01 0.103E-02 0.108E-02 0.486E-03
-.312E+02 0.419E+02 -.282E+03 0.270E+02 -.447E+02 0.281E+03 0.411E+01 0.305E+01 0.312E+00 0.746E-05 -.224E-02 0.406E-03
0.339E+02 0.174E+02 -.225E+03 -.353E+02 -.159E+02 0.220E+03 0.124E+01 -.149E+01 0.559E+01 0.135E-02 -.481E-04 0.414E-03
0.245E+02 -.352E+02 -.385E+03 -.230E+02 0.390E+02 0.382E+03 -.164E+01 -.438E+01 0.346E+01 -.334E-04 0.821E-03 0.395E-03
0.184E+02 0.561E+01 -.204E+03 -.210E+02 -.326E+01 0.207E+03 0.278E+01 -.199E+01 -.271E+01 -.517E-03 -.506E-03 -.137E-02
-.248E+01 -.218E+02 -.235E+03 0.420E+01 0.230E+02 0.238E+03 -.140E+01 -.125E+01 -.297E+01 -.204E-02 0.191E-02 -.131E-02
-.329E+02 -.198E+02 -.368E+03 0.347E+02 0.161E+02 0.368E+03 -.184E+01 0.336E+01 -.289E+00 -.198E-03 0.107E-02 -.663E-03
0.140E+02 0.154E+02 -.250E+03 -.145E+02 -.134E+02 0.251E+03 0.457E+00 -.192E+01 -.570E+00 -.105E-02 -.352E-03 -.127E-02
0.153E+02 0.229E+02 -.411E+03 -.160E+02 -.180E+02 0.408E+03 0.795E+00 -.468E+01 0.305E+01 -.483E-03 -.122E-02 -.357E-03
-.334E+02 -.268E+02 -.339E+03 0.336E+02 0.233E+02 0.340E+03 0.163E-01 0.351E+01 -.785E+00 -.290E-03 -.105E-02 -.688E-03
0.449E+02 0.500E+02 -.324E+03 -.408E+02 -.511E+02 0.324E+03 -.417E+01 0.120E+01 -.407E+00 0.567E-03 -.137E-02 0.191E-02
-.210E+02 0.399E+02 -.328E+03 0.194E+02 -.398E+02 0.328E+03 0.128E+01 -.513E-01 -.221E+00 -.574E-03 0.699E-03 0.118E-02
0.156E+02 -.145E+02 -.287E+03 -.190E+02 0.167E+02 0.288E+03 0.368E+01 -.215E+01 -.117E+01 -.821E-03 0.653E-03 -.366E-03
-.543E+01 0.998E+00 -.273E+03 0.545E+01 -.102E+01 0.273E+03 -.166E-01 0.233E-01 -.141E+00 -.145E-03 0.599E-03 -.152E-03
0.141E+03 -.910E+01 -.565E+03 -.141E+03 0.907E+01 0.565E+03 -.371E+00 0.580E-01 -.393E+00 0.253E-02 -.309E-03 0.400E-02
-.199E+02 -.726E+02 -.553E+03 0.200E+02 0.756E+02 0.559E+03 0.459E+00 -.203E+01 -.579E+01 0.199E-02 -.292E-02 -.252E-02
-.902E+02 0.441E+02 -.579E+03 0.901E+02 -.448E+02 0.579E+03 -.705E+00 0.130E+00 0.865E+00 0.128E-02 0.160E-02 -.742E-03
0.435E+02 -.297E+02 -.697E+02 -.481E+02 0.327E+02 0.699E+02 0.459E+01 -.300E+01 -.137E+00 -.176E-04 0.126E-03 -.600E-04
0.975E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.512E+01 -.169E+01 -.754E-05 0.172E-03 0.164E-05
-.219E+02 0.173E+01 -.335E+02 0.238E+02 -.187E+01 0.284E+02 -.197E+01 0.141E+00 0.510E+01 -.501E-04 0.178E-03 0.316E-04
0.403E+02 0.621E+02 -.129E+03 -.419E+02 -.671E+02 0.128E+03 0.158E+01 0.512E+01 0.796E+00 0.404E-03 -.291E-03 0.390E-03
0.526E+02 -.373E+02 -.110E+03 -.555E+02 0.401E+02 0.107E+03 0.317E+01 -.291E+01 0.297E+01 0.107E-03 0.160E-03 0.409E-03
0.291E+02 -.174E+02 -.182E+03 -.299E+02 0.188E+02 0.188E+03 0.854E+00 -.133E+01 -.542E+01 0.315E-03 0.190E-04 0.416E-03
-.179E+02 -.771E+02 -.130E+03 0.191E+02 0.815E+02 0.130E+03 -.134E+01 -.503E+01 0.238E+00 0.418E-03 -.247E-03 0.118E-03
0.205E+02 0.846E+01 -.127E+03 -.205E+02 -.970E+01 0.129E+03 0.300E+00 0.112E+01 -.151E+01 0.801E-05 -.672E-04 0.962E-04
-.371E+02 -.220E+02 -.907E+02 0.409E+02 0.243E+02 0.940E+02 -.374E+01 -.225E+01 -.335E+01 -.578E-04 0.891E-04 -.657E-04
-.208E+02 -.355E+02 -.170E+03 0.216E+02 0.388E+02 0.174E+03 -.774E+00 -.338E+01 -.406E+01 0.154E-03 0.284E-03 0.929E-04
0.108E+02 0.591E+02 -.156E+03 -.125E+02 -.627E+02 0.158E+03 0.208E+01 0.407E+01 -.225E+01 0.690E-04 0.116E-03 0.103E-03
-.643E+02 0.204E+02 -.120E+03 0.697E+02 -.219E+02 0.118E+03 -.515E+01 0.149E+01 0.190E+01 -.118E-04 0.175E-03 -.793E-05
-----------------------------------------------------------------------------------------------
0.217E+01 -.252E+02 -.378E+02 -.156E-12 0.110E-12 0.253E-11 -.236E+01 0.253E+02 0.379E+02 0.125E-01 0.630E-02 -.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 -0.001571 -1.265846 0.185391
-2.39143 18.28492 10.79530 -1.010073 -0.193763 0.084518
8.90215 15.88120 8.06106 0.022014 -0.066406 0.026594
0.13751 17.08306 8.06106 0.165740 0.187039 0.027938
-0.53805 18.88584 9.42818 0.435435 -0.511118 0.185387
-1.04031 14.67935 10.79530 0.770849 -1.877496 -0.783848
-1.71587 16.48213 6.69394 0.058812 -0.027763 -0.068311
7.72433 13.47749 10.79530 0.713949 0.065286 0.018157
6.54652 11.07378 8.06106 0.253070 -0.013184 -0.035435
10.25328 12.27563 8.06106 0.010230 -0.001361 -0.045657
9.57771 14.07842 9.42818 -0.158352 -0.206629 0.430473
9.07546 9.87192 10.79530 -0.129298 0.082926 -1.495647
8.39990 11.67470 6.69394 0.028719 -0.030306 -0.158025
5.36870 8.67006 10.79530 -0.150857 -0.402381 1.530120
4.19088 6.26635 8.06106 -0.203565 -0.175349 0.001707
7.89764 7.46821 8.06106 -0.018755 -0.046335 0.034813
7.22208 9.27099 9.42818 -0.010841 0.149301 0.462155
6.71982 5.06449 10.79530 -0.183260 0.048121 -0.907707
6.04426 6.86728 6.69394 -0.040126 0.004479 -0.050890
3.01306 3.86264 10.79530 -0.559501 1.675104 1.006559
1.83524 1.45892 8.06106 -0.206486 -0.157823 0.130115
5.54200 2.66078 8.06106 0.145176 0.148760 0.030032
4.86644 4.46357 9.42818 0.299307 -0.193563 -0.084517
3.68862 2.05985 6.69394 0.058060 -0.085029 -0.119815
3.84427 18.28492 8.06106 0.170202 0.001820 0.017323
6.21756 0.85800 9.42818 -0.381212 0.719284 0.493117
10.59988 0.25707 8.06106 -0.085280 -0.012666 -0.093185
6.37321 17.08306 10.79530 0.251676 0.601879 -0.621024
5.69765 18.88584 6.69394 0.020582 -0.001173 -0.113298
2.66645 15.88120 10.79530 1.376633 1.235002 -0.039825
1.99089 17.68399 6.69394 -0.023049 0.026877 -0.193584
1.48863 13.47749 8.06106 0.203151 -0.213321 -0.051889
0.81307 15.28027 9.42818 -0.449249 0.374390 0.590339
5.19539 14.67935 8.06106 0.104329 -0.002532 -0.009256
4.51983 16.48213 9.42818 -0.307944 -0.155850 0.037486
4.01758 12.27563 10.79530 -0.116291 -0.405152 0.507106
3.34201 14.07842 6.69394 -0.016446 0.040574 -0.148457
0.31082 11.07378 10.79530 -0.695757 1.479182 1.401716
-0.36475 12.87656 6.69394 -0.014481 0.180534 -0.042916
-0.86700 8.67006 8.06106 -0.192921 -0.102824 -0.018979
-1.54256 10.47285 9.42818 -0.106074 -0.039157 0.486547
2.83976 9.87192 8.06106 0.092094 0.182455 0.027724
2.16420 11.67470 9.42818 0.334943 -0.587957 -0.312233
1.66194 7.46821 10.79530 0.533880 -2.721816 -0.563427
0.98638 9.27099 6.69394 0.033580 -0.070882 -0.022943
10.42658 6.26635 10.79530 0.039205 -1.084119 0.071939
9.75102 8.06914 6.69394 -0.015212 0.046164 -0.118903
9.24876 3.86264 8.06106 0.000174 0.137479 0.027564
8.57320 5.66542 9.42818 -0.052252 0.081134 0.548248
0.48412 5.06449 8.06106 -0.076523 -0.097574 0.080249
-0.19144 6.86728 9.42818 -0.293048 0.598789 0.489769
11.77770 2.66078 10.79530 -0.554929 0.462351 -0.621558
11.10214 4.46357 6.69394 0.022941 -0.084657 -0.139599
8.07094 1.45892 10.79530 1.206901 -0.196915 -0.500872
7.39538 3.26171 6.69394 -0.049830 0.089295 -0.193161
9.92432 2.05985 9.42818 -0.064534 -0.431017 0.219897
-0.01814 0.85800 6.69394 -0.021136 0.031184 -0.088475
8.22659 17.68399 9.42818 -0.066895 0.432947 0.191266
7.04877 15.28027 6.69394 -0.026871 -0.015953 -0.116755
5.87095 12.87656 9.42818 -0.654340 0.927675 0.079730
4.69314 10.47285 6.69394 0.015885 0.051380 -0.067670
3.51532 8.06914 9.42818 0.127243 -0.047301 -0.001967
2.33750 5.66542 6.69394 -0.015369 0.052568 -0.151220
1.15968 3.26171 9.42818 0.273209 0.159523 -0.102095
6.79593 16.77682 12.42529 0.013361 0.019042 0.114674
8.11583 19.09350 14.13979 -0.218521 -0.084211 -0.185024
8.57960 2.29362 12.23331 0.201304 -0.052099 0.012732
10.86557 4.63668 11.52279 -0.005690 -0.080543 -0.014943
11.39940 2.33808 12.46183 -0.157175 0.146553 0.077271
8.13229 7.42009 14.22257 0.085134 -0.010983 -0.124814
9.32977 9.62372 12.40712 -0.027726 -0.197112 0.068184
10.25966 6.86959 12.44631 0.137363 0.066350 -0.219966
7.70904 12.04565 11.84042 -0.120392 0.046901 0.053732
8.60092 14.18511 12.46045 0.038496 0.063747 -0.029825
10.02710 11.86155 14.06044 -0.077421 0.105843 -0.354877
9.61235 17.24580 12.09845 -0.081264 -0.047324 0.024077
3.18785 13.29823 11.98452 -0.036359 -0.064709 -0.059206
3.75619 15.85140 12.18875 -0.114277 0.313548 -0.043571
5.55042 13.68616 13.59119 -0.047599 0.007367 -0.128655
2.11387 18.22493 11.72630 -0.079302 -0.012298 -0.215318
6.37058 1.35721 13.47406 -0.112387 0.173620 -0.113903
4.97111 18.45375 12.18865 0.083646 0.052966 0.150810
4.10811 4.23234 12.38672 -0.103614 0.187350 0.004824
6.21434 6.36330 11.75628 -0.063074 -0.015799 -0.160707
6.72306 4.00328 12.12297 0.015472 0.200576 0.000696
4.14628 8.97303 12.13593 -0.030467 0.004277 0.012124
4.95052 11.37693 11.92783 -0.182787 -0.011292 0.026330
6.45253 8.77229 12.38834 0.004894 -0.087774 -0.050078
0.10347 5.78623 13.95366 0.047068 0.057785 -0.246502
1.65090 7.77270 12.51758 -0.120656 0.302284 -0.091194
-0.38216 10.50684 12.43604 0.046665 -0.031700 -0.148653
0.10204 12.87852 11.35398 0.011905 -0.088390 -0.190111
2.02200 10.79630 12.12833 -0.233126 -0.122821 -0.090821
-1.29123 15.06940 12.46336 0.118816 0.079218 0.098681
-0.11283 17.43766 13.67682 -0.115053 -0.117511 0.045813
1.40788 14.75473 13.30667 0.164921 0.133859 0.244636
0.56182 0.52317 11.69845 0.009512 0.099438 0.146428
2.17460 2.96129 12.09259 -0.088038 0.272827 -0.110565
3.57359 0.67345 12.32946 0.008019 0.041155 0.083939
2.03968 5.72546 11.33525 -0.003122 -0.210849 -0.032807
4.56788 9.14874 14.76550 -0.103030 0.117669 0.129130
9.91799 3.40432 12.72854 -0.082981 -0.138970 0.137197
9.53968 8.15939 13.58971 0.087945 -0.226169 -0.010262
8.77295 12.58333 13.19153 0.082345 -0.193780 0.292691
8.15587 17.47989 13.58502 -0.076996 -0.215297 -0.142661
4.10046 14.40859 13.09597 -0.330143 0.021323 0.033143
5.11757 16.96141 13.29022 -0.144908 0.023220 0.009972
3.47446 18.95986 12.96298 0.008312 0.078226 0.029156
7.21699 2.83172 13.40765 0.015623 0.126051 -0.016377
5.49200 5.04229 13.17058 0.001083 -0.041044 0.010374
6.67192 7.22970 13.34926 -0.004767 0.194760 -0.187786
5.31763 9.81809 13.31702 0.116130 -0.072074 -0.058030
6.12341 12.12946 13.08361 0.187298 0.155767 0.023497
1.58172 5.98010 13.09861 -0.086465 0.254092 -0.035714
2.56550 9.26589 12.80805 -0.223600 -0.004889 0.178015
0.92898 11.09301 13.65492 -0.091690 -0.533849 0.001079
1.41525 13.17970 12.56706 0.182288 0.365711 -0.187016
0.16970 15.89169 13.08346 0.318582 -0.086651 0.208456
1.16697 18.58499 13.51915 -0.015272 -0.273010 0.016697
1.96511 1.29651 12.62795 -0.056840 0.105464 0.037967
2.85913 3.80709 13.62304 0.111793 0.226649 0.083677
12.19038 1.02825 13.45338 0.157231 0.037339 -0.118362
11.00241 5.46503 13.40421 -0.104573 0.111144 -0.027088
10.70001 10.32078 13.55921 -0.297121 0.093551 0.038652
9.49677 15.63638 12.97397 0.291913 -0.005295 -0.109086
6.60657 9.21545 22.52734 0.003966 0.000610 0.000627
3.07005 9.55477 16.57952 -0.586866 0.024290 -0.561220
4.50039 9.68596 16.12580 0.628132 0.972073 -0.063026
5.46465 9.05956 17.14978 -0.743595 -0.607246 0.538498
5.68818 9.81570 22.55196 0.012067 -0.007667 -0.002106
6.38486 8.19429 22.86203 0.003857 0.010899 -0.005555
7.00102 9.18785 21.50338 -0.003988 -0.000554 0.009872
2.75222 8.50908 16.42043 -0.019897 0.049852 0.174608
2.40490 10.18261 15.94435 0.253338 -0.166006 0.496499
2.92151 9.81684 17.62802 0.047758 0.104489 0.226881
4.78272 10.77911 16.05992 -0.207145 -0.613091 -0.033154
1.54367 9.61335 14.22792 0.350380 -0.118651 0.071971
7.35322 9.66406 23.19459 -0.007289 -0.005516 -0.009169
5.61374 9.77754 17.98280 -0.030528 -0.071266 -0.286917
4.99630 8.15586 17.63479 0.406058 0.422264 -0.501508
6.44872 8.78482 16.76929 0.167406 -0.001992 -0.287867
-----------------------------------------------------------------------------------
total drift: -0.178991 0.053350 0.097281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.4480848548 eV
energy without entropy= -785.5322582277 energy(sigma->0) = -785.47614265
d Force = 0.6890889E-02[-0.770E-04, 0.139E-01] d Energy = 0.6889259E-02 0.163E-05
d Force =-0.4475888E+01[-0.443E+01,-0.452E+01] d Ewald =-0.4475919E+01 0.314E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.7014581E-01 (-0.9256378E+01)
number of electron 577.9999705 magnetization
augmentation part 8.5483533 magnetization
free energy = -0.785377934390E+03 energy without entropy= -0.785462163151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.2457618E+00 (-0.2699603E+00)
number of electron 577.9999706 magnetization
augmentation part 8.5667997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
0.7422
free energy = -0.785623696144E+03 energy without entropy= -0.785710768229E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1378417E-01 (-0.3911679E-02)
number of electron 577.9999706 magnetization
augmentation part 8.5632599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
1.2168 1.2168
free energy = -0.785609911972E+03 energy without entropy= -0.785693823520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.5039954E-03 (-0.7409899E-02)
number of electron 577.9999706 magnetization
augmentation part 8.5484183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
1.7053 1.0740 0.4371
free energy = -0.785610415968E+03 energy without entropy= -0.785705600277E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.5852565E-02 (-0.3905450E-02)
number of electron 577.9999706 magnetization
augmentation part 8.5544708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
1.7737 1.0101 0.4059 0.4059
free energy = -0.785604563403E+03 energy without entropy= -0.785689510814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.8428758E-03 (-0.4904600E-03)
number of electron 577.9999705 magnetization
augmentation part 8.5465614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
1.9168 0.9160 0.8299 0.8299 0.3487
free energy = -0.785603720527E+03 energy without entropy= -0.785690256706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.6061790E-03 (-0.5435647E-03)
number of electron 577.9999706 magnetization
augmentation part 8.5508067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
2.2193 0.9473 0.9473 0.7713 0.7713 0.3674
free energy = -0.785603114348E+03 energy without entropy= -0.785689902237E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 8) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.8247148E-04 (-0.1495018E-03)
number of electron 577.9999706 magnetization
augmentation part 8.5518179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
2.3206 1.1055 1.1055 0.7423 0.7423 0.3646 0.6024
free energy = -0.785603196819E+03 energy without entropy= -0.785689469374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 9) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.2519881E-04 (-0.3338461E-04)
number of electron 577.9999706 magnetization
augmentation part 8.5513952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.3718 1.2104 1.2104 0.8786 0.8786 0.6399 0.3642 0.4989
free energy = -0.785603222018E+03 energy without entropy= -0.785689322388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 10) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) : 0.2415855E-04 (-0.8880374E-05)
number of electron 577.9999706 magnetization
augmentation part 8.5515238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
2.3844 1.0194 1.0194 1.2320 1.2320 0.7431 0.7431 0.3648 0.4694
free energy = -0.785603197860E+03 energy without entropy= -0.785689322675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 11) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.6845185E-05 (-0.2887019E-04)
number of electron 577.9999706 magnetization
augmentation part 8.5509967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.4343 1.5050 1.0126 1.0126 1.1108 0.8002 0.8002 0.7451 0.3643 0.4637
free energy = -0.785603204705E+03 energy without entropy= -0.785689315191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 12) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.4413771E-05 (-0.4040340E-05)
number of electron 577.9999706 magnetization
augmentation part 8.5509967 magnetization
free energy = -0.785603209119E+03 energy without entropy= -0.785689338312E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.5916 2 -92.4831 3 -91.0880 4 -91.0113 5 -91.2452
6 -93.1339 7 -91.1575 8 -92.7449 9 -91.1430 10 -91.0603
11 -91.4317 12 -92.6175 13 -91.1236 14 -93.0165 15 -90.9544
16 -91.0599 17 -91.3749 18 -92.3354 19 -91.1649 20 -92.9581
21 -91.0331 22 -90.8989 23 -91.1086 24 -91.1303 25 -91.0856
26 -91.4868 27 -90.9494 28 -92.7667 29 -91.1477 30 -92.8536
31 -91.0725 32 -91.1353 33 -91.7047 34 -90.9186 35 -91.3638
36 -92.6154 37 -91.1524 38 -92.8167 39 -91.2018 40 -90.9844
41 -91.2847 42 -90.9282 43 -91.1538 44 -92.6341 45 -91.2176
46 -92.7782 47 -91.1378 48 -91.0349 49 -91.2653 50 -91.0358
51 -91.3190 52 -93.1427 53 -91.1505 54 -92.7547 55 -91.0805
56 -91.2888 57 -91.2076 58 -91.2404 59 -91.1721 60 -91.3289
61 -91.2017 62 -91.2385 63 -91.1281 64 -91.2898 65 -79.5016
66 -77.9867 67 -79.6076 68 -79.3030 69 -79.8832 70 -77.4127
71 -79.5183 72 -79.5017 73 -79.4578 74 -79.2182 75 -78.0123
76 -78.8617 77 -79.5857 78 -79.2126 79 -77.9673 80 -78.6741
81 -77.3524 82 -78.0590 83 -78.4946 84 -78.9200 85 -79.0219
86 -78.8349 87 -78.8286 88 -78.5579 89 -77.7509 90 -79.7050
91 -78.7152 92 -78.5723 93 -78.3937 94 -80.3596 95 -78.1360
96 -78.4177 97 -79.3805 98 -79.2546 99 -79.4145 100 -78.4230
101 -78.4768 102 -83.5102 103 -82.6682 104 -83.5873 105 -83.0642
106 -83.5377 107 -82.7967 108 -82.2342 109 -82.5974 110 -82.7684
111 -82.6250 112 -82.8254 113 -82.5548 114 -83.0027 115 -83.4479
116 -82.6336 117 -82.8821 118 -83.4504 119 -82.5752 120 -83.0666
121 -83.0281 122 -83.0815 123 -82.9768 124 -82.5733 125 -83.1779
126 -55.5403 127 -56.3503 128 -57.9180 129 -56.2825 130 -39.0723
131 -39.0557 132 -39.0931 133 -39.7319 134 -39.7751 135 -39.8815
136 -39.8545 137 -39.3433 138 -39.0499 139 -39.7049 140 -39.4742
141 -39.4625
E-fermi : -2.0162 XC(G=0): -3.2146 alpha+bet : -3.1527
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -23.9697 2.00000
3 -23.7784 2.00000
4 -23.6114 2.00000
5 -23.6024 2.00000
6 -23.5738 2.00000
7 -23.5343 2.00000
8 -23.4825 2.00000
9 -23.3326 2.00000
10 -23.3134 2.00000
11 -23.2960 2.00000
12 -23.2514 2.00000
13 -23.1345 2.00000
14 -23.1007 2.00000
15 -22.8026 2.00000
16 -22.6964 2.00000
17 -22.5944 2.00000
18 -22.4174 2.00000
19 -22.3327 2.00000
20 -22.3073 2.00000
21 -22.2451 2.00000
22 -22.2164 2.00000
23 -21.9360 2.00000
24 -21.8984 2.00000
25 -21.8285 2.00000
26 -21.7710 2.00000
27 -21.6458 2.00000
28 -21.5980 2.00000
29 -21.5406 2.00000
30 -21.5331 2.00000
31 -21.4146 2.00000
32 -21.3500 2.00000
33 -21.3248 2.00000
34 -21.2917 2.00000
35 -21.1329 2.00000
36 -20.8176 2.00000
37 -20.7248 2.00000
38 -17.0487 2.00000
39 -14.8872 2.00000
40 -14.4574 2.00000
41 -13.2497 2.00000
42 -13.0696 2.00000
43 -13.0203 2.00000
44 -12.7209 2.00000
45 -12.6325 2.00000
46 -12.5608 2.00000
47 -12.5314 2.00000
48 -12.5098 2.00000
49 -12.4781 2.00000
50 -12.4034 2.00000
51 -12.3121 2.00000
52 -12.2820 2.00000
53 -12.2344 2.00000
54 -12.1604 2.00000
55 -11.9889 2.00000
56 -11.9032 2.00000
57 -11.8387 2.00000
58 -11.7629 2.00000
59 -11.6683 2.00000
60 -11.6240 2.00000
61 -11.5494 2.00000
62 -11.5184 2.00000
63 -11.4473 2.00000
64 -11.3472 2.00000
65 -11.3223 2.00000
66 -11.2844 2.00000
67 -11.2513 2.00000
68 -11.1706 2.00000
69 -11.1484 2.00000
70 -11.0381 2.00000
71 -11.0118 2.00000
72 -10.9860 2.00000
73 -10.9672 2.00000
74 -10.8464 2.00000
75 -10.7429 2.00000
76 -10.6066 2.00000
77 -10.5598 2.00000
78 -10.4894 2.00000
79 -10.4289 2.00000
80 -10.3343 2.00000
81 -10.3024 2.00000
82 -10.2595 2.00000
83 -10.2413 2.00000
84 -10.2241 2.00000
85 -10.1626 2.00000
86 -10.1292 2.00000
87 -10.0364 2.00000
88 -9.9963 2.00000
89 -9.9680 2.00000
90 -9.8963 2.00000
91 -9.8472 2.00000
92 -9.7832 2.00000
93 -9.7516 2.00000
94 -9.7366 2.00000
95 -9.6887 2.00000
96 -9.6361 2.00000
97 -9.5884 2.00000
98 -9.5661 2.00000
99 -9.5464 2.00000
100 -9.4946 2.00000
101 -9.4845 2.00000
102 -9.4425 2.00000
103 -9.3822 2.00000
104 -9.3525 2.00000
105 -9.2554 2.00000
106 -9.2313 2.00000
107 -9.1926 2.00000
108 -9.1692 2.00000
109 -9.1145 2.00000
110 -9.0721 2.00000
111 -9.0635 2.00000
112 -8.9849 2.00000
113 -8.9740 2.00000
114 -8.9232 2.00000
115 -8.8389 2.00000
116 -8.8152 2.00000
117 -8.7870 2.00000
118 -8.7426 2.00000
119 -8.7139 2.00000
120 -8.6407 2.00000
121 -8.6351 2.00000
122 -8.6206 2.00000
123 -8.5720 2.00000
124 -8.5402 2.00000
125 -8.5177 2.00000
126 -8.5096 2.00000
127 -8.4678 2.00000
128 -8.4222 2.00000
129 -8.4048 2.00000
130 -8.3820 2.00000
131 -8.3311 2.00000
132 -8.2907 2.00000
133 -8.2585 2.00000
134 -8.2349 2.00000
135 -8.1856 2.00000
136 -8.1540 2.00000
137 -8.1372 2.00000
138 -8.0751 2.00000
139 -8.0639 2.00000
140 -7.9895 2.00000
141 -7.9850 2.00000
142 -7.9481 2.00000
143 -7.9425 2.00000
144 -7.9053 2.00000
145 -7.8327 2.00000
146 -7.8209 2.00000
147 -7.7664 2.00000
148 -7.7437 2.00000
149 -7.6660 2.00000
150 -7.6430 2.00000
151 -7.5850 2.00000
152 -7.5360 2.00000
153 -7.4922 2.00000
154 -7.4635 2.00000
155 -7.4319 2.00000
156 -7.4002 2.00000
157 -7.3463 2.00000
158 -7.2877 2.00000
159 -7.2726 2.00000
160 -7.2602 2.00000
161 -7.2280 2.00000
162 -7.1822 2.00000
163 -7.1567 2.00000
164 -7.1419 2.00000
165 -7.1246 2.00000
166 -7.1196 2.00000
167 -7.0706 2.00000
168 -7.0481 2.00000
169 -7.0217 2.00000
170 -6.9904 2.00000
171 -6.9781 2.00000
172 -6.9264 2.00000
173 -6.8950 2.00000
174 -6.8791 2.00000
175 -6.8598 2.00000
176 -6.8503 2.00000
177 -6.8301 2.00000
178 -6.8208 2.00000
179 -6.7678 2.00000
180 -6.7470 2.00000
181 -6.6911 2.00000
182 -6.6405 2.00000
183 -6.5833 2.00000
184 -6.5545 2.00000
185 -6.5219 2.00000
186 -6.5075 2.00000
187 -6.4805 2.00000
188 -6.4508 2.00000
189 -6.4022 2.00000
190 -6.3739 2.00000
191 -6.3307 2.00000
192 -6.2900 2.00000
193 -6.2818 2.00000
194 -6.2549 2.00000
195 -6.2360 2.00000
196 -6.2052 2.00000
197 -6.1895 2.00000
198 -6.1418 2.00000
199 -6.0961 2.00000
200 -6.0858 2.00000
201 -6.0781 2.00000
202 -6.0340 2.00000
203 -6.0137 2.00000
204 -5.9775 2.00000
205 -5.9660 2.00000
206 -5.9381 2.00000
207 -5.9125 2.00000
208 -5.8882 2.00000
209 -5.8608 2.00000
210 -5.8365 2.00000
211 -5.8079 2.00000
212 -5.7390 2.00000
213 -5.7147 2.00000
214 -5.6807 2.00000
215 -5.6069 2.00000
216 -5.5923 2.00000
217 -5.5226 2.00000
218 -5.4953 2.00000
219 -5.4136 2.00000
220 -5.3918 2.00000
221 -5.3287 2.00000
222 -5.3201 2.00000
223 -5.3001 2.00000
224 -5.2264 2.00000
225 -5.1835 2.00000
226 -5.1190 2.00000
227 -5.0148 2.00000
228 -5.0052 2.00000
229 -4.8967 2.00000
230 -4.8033 2.00000
231 -4.7479 2.00000
232 -4.7255 2.00000
233 -4.7008 2.00000
234 -4.5552 2.00000
235 -4.5344 2.00000
236 -4.5235 2.00000
237 -4.4627 2.00000
238 -4.4544 2.00000
239 -4.4367 2.00000
240 -4.3844 2.00000
241 -4.3624 2.00000
242 -4.3473 2.00000
243 -4.3033 2.00000
244 -4.2861 2.00000
245 -4.2045 2.00000
246 -4.1593 2.00000
247 -4.1524 2.00000
248 -4.1438 2.00000
249 -4.1030 2.00000
250 -4.0194 2.00000
251 -4.0060 2.00000
252 -3.9243 2.00000
253 -3.9077 2.00000
254 -3.7804 2.00000
255 -3.7168 2.00000
256 -3.7146 2.00000
257 -3.6942 2.00000
258 -3.6697 2.00000
259 -3.5967 2.00000
260 -3.5433 2.00000
261 -3.4194 2.00000
262 -3.3546 2.00000
263 -3.2921 2.00000
264 -3.1775 2.00000
265 -3.0748 2.00000
266 -3.0311 2.00000
267 -2.9957 2.00000
268 -2.8531 2.00000
269 -2.8331 2.00000
270 -2.7700 2.00000
271 -2.7297 2.00001
272 -2.7020 2.00001
273 -2.6584 2.00005
274 -2.6405 2.00009
275 -2.6229 2.00015
276 -2.5942 2.00034
277 -2.5628 2.00077
278 -2.5121 2.00253
279 -2.4333 2.01201
280 -2.4158 2.01610
281 -2.3944 2.02238
282 -2.3912 2.02345
283 -2.3441 2.04252
284 -2.3295 2.04922
285 -2.2999 2.06216
286 -2.1565 1.92092
287 -2.1130 1.72263
288 -2.0696 1.43444
289 -2.0243 1.06811
290 -1.9816 0.71225
291 -1.9647 0.57945
292 -1.9059 0.20577
293 -1.7397 -0.06478
294 -1.6780 -0.03790
295 -1.6314 -0.02029
296 -1.5390 -0.00380
297 -1.4859 -0.00115
298 -1.4025 -0.00013
299 -1.3518 -0.00003
300 -1.2704 -0.00000
301 -1.2605 -0.00000
302 -1.1575 -0.00000
303 -1.0681 -0.00000
304 -1.0490 -0.00000
305 -0.9727 -0.00000
306 -0.9626 -0.00000
307 -0.8825 -0.00000
308 -0.8178 -0.00000
309 -0.7727 -0.00000
310 -0.7239 -0.00000
311 -0.7080 -0.00000
312 -0.6379 -0.00000
313 -0.5889 -0.00000
314 -0.5156 -0.00000
315 -0.4323 -0.00000
316 -0.4056 -0.00000
317 -0.3920 -0.00000
318 -0.3722 -0.00000
319 -0.2877 -0.00000
320 -0.2316 -0.00000
321 -0.2159 -0.00000
322 -0.1564 -0.00000
323 -0.1416 -0.00000
324 -0.0566 -0.00000
325 -0.0264 -0.00000
326 0.0976 -0.00000
327 0.1046 -0.00000
328 0.1237 -0.00000
329 0.1642 -0.00000
330 0.2024 -0.00000
331 0.2736 -0.00000
332 0.2963 -0.00000
333 0.3425 -0.00000
334 0.3585 -0.00000
335 0.4036 -0.00000
336 0.4442 -0.00000
337 0.4634 -0.00000
338 0.4972 -0.00000
339 0.5999 -0.00000
340 0.6268 -0.00000
341 0.6569 -0.00000
342 0.6738 -0.00000
343 0.7017 -0.00000
344 0.7499 -0.00000
345 0.7591 -0.00000
346 0.7856 -0.00000
347 0.8113 -0.00000
348 0.8570 -0.00000
349 0.9267 -0.00000
350 0.9475 -0.00000
351 0.9727 -0.00000
352 0.9898 -0.00000
353 1.0642 -0.00000
354 1.0829 -0.00000
355 1.1046 -0.00000
356 1.1663 -0.00000
357 1.1924 -0.00000
358 1.2585 -0.00000
359 1.2931 -0.00000
360 1.3473 -0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -24.2646 2.00000
2 -23.9680 2.00000
3 -23.7791 2.00000
4 -23.6309 2.00000
5 -23.6083 2.00000
6 -23.5501 2.00000
7 -23.5342 2.00000
8 -23.4801 2.00000
9 -23.3318 2.00000
10 -23.3112 2.00000
11 -23.2942 2.00000
12 -23.2532 2.00000
13 -23.1490 2.00000
14 -23.0903 2.00000
15 -22.8024 2.00000
16 -22.6955 2.00000
17 -22.5944 2.00000
18 -22.4234 2.00000
19 -22.3282 2.00000
20 -22.3052 2.00000
21 -22.2492 2.00000
22 -22.2131 2.00000
23 -21.9356 2.00000
24 -21.8988 2.00000
25 -21.8291 2.00000
26 -21.7750 2.00000
27 -21.6465 2.00000
28 -21.5930 2.00000
29 -21.5407 2.00000
30 -21.5331 2.00000
31 -21.4146 2.00000
32 -21.3495 2.00000
33 -21.3255 2.00000
34 -21.2917 2.00000
35 -21.1329 2.00000
36 -20.8176 2.00000
37 -20.7247 2.00000
38 -17.0487 2.00000
39 -14.8872 2.00000
40 -14.4574 2.00000
41 -13.1736 2.00000
42 -13.0457 2.00000
43 -12.9553 2.00000
44 -12.8882 2.00000
45 -12.8372 2.00000
46 -12.6582 2.00000
47 -12.5986 2.00000
48 -12.5195 2.00000
49 -12.4337 2.00000
50 -12.3447 2.00000
51 -12.2287 2.00000
52 -12.1539 2.00000
53 -12.0974 2.00000
54 -12.0615 2.00000
55 -11.9828 2.00000
56 -11.8661 2.00000
57 -11.7894 2.00000
58 -11.7454 2.00000
59 -11.6860 2.00000
60 -11.6459 2.00000
61 -11.5669 2.00000
62 -11.5339 2.00000
63 -11.4827 2.00000
64 -11.4046 2.00000
65 -11.3531 2.00000
66 -11.3268 2.00000
67 -11.2705 2.00000
68 -11.2106 2.00000
69 -11.1614 2.00000
70 -11.1353 2.00000
71 -11.1060 2.00000
72 -11.0022 2.00000
73 -10.8336 2.00000
74 -10.7142 2.00000
75 -10.6768 2.00000
76 -10.6121 2.00000
77 -10.5495 2.00000
78 -10.4653 2.00000
79 -10.4173 2.00000
80 -10.3469 2.00000
81 -10.2912 2.00000
82 -10.2668 2.00000
83 -10.2272 2.00000
84 -10.1925 2.00000
85 -10.1643 2.00000
86 -10.1265 2.00000
87 -10.0808 2.00000
88 -10.0203 2.00000
89 -9.9881 2.00000
90 -9.9109 2.00000
91 -9.8913 2.00000
92 -9.8440 2.00000
93 -9.8016 2.00000
94 -9.7599 2.00000
95 -9.7329 2.00000
96 -9.6689 2.00000
97 -9.6339 2.00000
98 -9.6009 2.00000
99 -9.5356 2.00000
100 -9.4981 2.00000
101 -9.4614 2.00000
102 -9.4428 2.00000
103 -9.4109 2.00000
104 -9.3373 2.00000
105 -9.3139 2.00000
106 -9.2428 2.00000
107 -9.1918 2.00000
108 -9.1647 2.00000
109 -9.1267 2.00000
110 -9.0885 2.00000
111 -9.0502 2.00000
112 -9.0253 2.00000
113 -8.9573 2.00000
114 -8.9128 2.00000
115 -8.8797 2.00000
116 -8.8340 2.00000
117 -8.7581 2.00000
118 -8.7347 2.00000
119 -8.6953 2.00000
120 -8.6811 2.00000
121 -8.6332 2.00000
122 -8.5966 2.00000
123 -8.5749 2.00000
124 -8.5175 2.00000
125 -8.4959 2.00000
126 -8.4457 2.00000
127 -8.4332 2.00000
128 -8.3860 2.00000
129 -8.3683 2.00000
130 -8.3316 2.00000
131 -8.3013 2.00000
132 -8.2647 2.00000
133 -8.1922 2.00000
134 -8.1695 2.00000
135 -8.1457 2.00000
136 -8.1054 2.00000
137 -8.0740 2.00000
138 -8.0630 2.00000
139 -8.0166 2.00000
140 -8.0126 2.00000
141 -7.9579 2.00000
142 -7.9254 2.00000
143 -7.8969 2.00000
144 -7.8472 2.00000
145 -7.8182 2.00000
146 -7.7880 2.00000
147 -7.7176 2.00000
148 -7.6866 2.00000
149 -7.6264 2.00000
150 -7.6048 2.00000
151 -7.5778 2.00000
152 -7.5266 2.00000
153 -7.4894 2.00000
154 -7.4546 2.00000
155 -7.4341 2.00000
156 -7.4199 2.00000
157 -7.3869 2.00000
158 -7.3441 2.00000
159 -7.2817 2.00000
160 -7.2686 2.00000
161 -7.2586 2.00000
162 -7.2292 2.00000
163 -7.2011 2.00000
164 -7.1634 2.00000
165 -7.1465 2.00000
166 -7.1085 2.00000
167 -7.0806 2.00000
168 -7.0727 2.00000
169 -7.0423 2.00000
170 -6.9972 2.00000
171 -6.9734 2.00000
172 -6.9444 2.00000
173 -6.8930 2.00000
174 -6.8791 2.00000
175 -6.8666 2.00000
176 -6.8597 2.00000
177 -6.8502 2.00000
178 -6.8317 2.00000
179 -6.7860 2.00000
180 -6.7651 2.00000
181 -6.7298 2.00000
182 -6.7069 2.00000
183 -6.6537 2.00000
184 -6.6020 2.00000
185 -6.5783 2.00000
186 -6.5392 2.00000
187 -6.5068 2.00000
188 -6.4704 2.00000
189 -6.4427 2.00000
190 -6.4093 2.00000
191 -6.3766 2.00000
192 -6.3587 2.00000
193 -6.3390 2.00000
194 -6.2731 2.00000
195 -6.2488 2.00000
196 -6.2193 2.00000
197 -6.1921 2.00000
198 -6.1806 2.00000
199 -6.1172 2.00000
200 -6.0845 2.00000
201 -6.0530 2.00000
202 -6.0189 2.00000
203 -6.0089 2.00000
204 -5.9823 2.00000
205 -5.9455 2.00000
206 -5.9369 2.00000
207 -5.8873 2.00000
208 -5.8777 2.00000
209 -5.8484 2.00000
210 -5.8252 2.00000
211 -5.7702 2.00000
212 -5.6972 2.00000
213 -5.6550 2.00000
214 -5.6058 2.00000
215 -5.5728 2.00000
216 -5.5312 2.00000
217 -5.5010 2.00000
218 -5.4379 2.00000
219 -5.3931 2.00000
220 -5.3607 2.00000
221 -5.3142 2.00000
222 -5.2838 2.00000
223 -5.1890 2.00000
224 -5.1828 2.00000
225 -5.1317 2.00000
226 -5.0908 2.00000
227 -5.0579 2.00000
228 -5.0130 2.00000
229 -4.9736 2.00000
230 -4.9390 2.00000
231 -4.8720 2.00000
232 -4.8308 2.00000
233 -4.8162 2.00000
234 -4.6944 2.00000
235 -4.6709 2.00000
236 -4.6555 2.00000
237 -4.5998 2.00000
238 -4.5732 2.00000
239 -4.5117 2.00000
240 -4.4801 2.00000
241 -4.4141 2.00000
242 -4.3468 2.00000
243 -4.2811 2.00000
244 -4.2048 2.00000
245 -4.1400 2.00000
246 -4.0983 2.00000
247 -4.0082 2.00000
248 -3.9832 2.00000
249 -3.9682 2.00000
250 -3.9107 2.00000
251 -3.8549 2.00000
252 -3.8279 2.00000
253 -3.8072 2.00000
254 -3.7500 2.00000
255 -3.7112 2.00000
256 -3.6536 2.00000
257 -3.6069 2.00000
258 -3.5696 2.00000
259 -3.4862 2.00000
260 -3.4682 2.00000
261 -3.4160 2.00000
262 -3.3670 2.00000
263 -3.3063 2.00000
264 -3.2390 2.00000
265 -3.1922 2.00000
266 -3.0782 2.00000
267 -2.9371 2.00000
268 -2.9030 2.00000
269 -2.8910 2.00000
270 -2.8387 2.00000
271 -2.8073 2.00000
272 -2.7466 2.00000
273 -2.6972 2.00002
274 -2.6286 2.00013
275 -2.5933 2.00035
276 -2.5517 2.00101
277 -2.4941 2.00374
278 -2.4817 2.00483
279 -2.4531 2.00843
280 -2.4247 2.01391
281 -2.3814 2.02691
282 -2.3243 2.05163
283 -2.2991 2.06248
284 -2.2517 2.07018
285 -2.2185 2.05255
286 -2.1909 2.01307
287 -2.1665 1.95309
288 -2.1219 1.77084
289 -2.0613 1.37122
290 -1.9779 0.68238
291 -1.8966 0.16193
292 -1.8221 -0.04357
293 -1.7729 -0.07089
294 -1.7446 -0.06638
295 -1.6711 -0.03489
296 -1.5979 -0.01177
297 -1.5573 -0.00551
298 -1.4365 -0.00033
299 -1.4159 -0.00019
300 -1.3464 -0.00002
301 -1.2984 -0.00000
302 -1.1925 -0.00000
303 -1.1369 -0.00000
304 -1.0415 -0.00000
305 -0.9851 -0.00000
306 -0.9415 -0.00000
307 -0.8530 -0.00000
308 -0.8176 -0.00000
309 -0.7597 -0.00000
310 -0.7341 -0.00000
311 -0.6758 -0.00000
312 -0.6122 -0.00000
313 -0.5363 -0.00000
314 -0.5199 -0.00000
315 -0.4595 -0.00000
316 -0.4169 -0.00000
317 -0.3219 -0.00000
318 -0.2725 -0.00000
319 -0.2504 -0.00000
320 -0.1962 -0.00000
321 -0.1421 -0.00000
322 -0.1040 -0.00000
323 -0.0627 -0.00000
324 -0.0297 -0.00000
325 0.0088 -0.00000
326 0.0596 -0.00000
327 0.1007 -0.00000
328 0.1284 -0.00000
329 0.1748 -0.00000
330 0.2012 -0.00000
331 0.2426 -0.00000
332 0.2870 -0.00000
333 0.3355 -0.00000
334 0.3528 -0.00000
335 0.4210 -0.00000
336 0.4483 -0.00000
337 0.4937 -0.00000
338 0.5209 -0.00000
339 0.5655 -0.00000
340 0.6241 -0.00000
341 0.6552 -0.00000
342 0.7029 -0.00000
343 0.7132 -0.00000
344 0.7771 -0.00000
345 0.8008 -0.00000
346 0.8205 -0.00000
347 0.8766 -0.00000
348 0.9217 -0.00000
349 0.9465 -0.00000
350 0.9910 -0.00000
351 1.0252 -0.00000
352 1.0349 -0.00000
353 1.0797 -0.00000
354 1.1099 -0.00000
355 1.1205 -0.00000
356 1.1565 -0.00000
357 1.2090 -0.00000
358 1.2383 -0.00000
359 1.2615 -0.00000
360 1.2981 -0.00000
k-point 3 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -23.9697 2.00000
3 -23.7784 2.00000
4 -23.6125 2.00000
5 -23.6034 2.00000
6 -23.5707 2.00000
7 -23.5362 2.00000
8 -23.4803 2.00000
9 -23.3369 2.00000
10 -23.3108 2.00000
11 -23.2933 2.00000
12 -23.2551 2.00000
13 -23.1356 2.00000
14 -23.0978 2.00000
15 -22.8028 2.00000
16 -22.6966 2.00000
17 -22.5944 2.00000
18 -22.4182 2.00000
19 -22.3315 2.00000
20 -22.3066 2.00000
21 -22.2468 2.00000
22 -22.2157 2.00000
23 -21.9354 2.00000
24 -21.8993 2.00000
25 -21.8278 2.00000
26 -21.7712 2.00000
27 -21.6458 2.00000
28 -21.5980 2.00000
29 -21.5405 2.00000
30 -21.5331 2.00000
31 -21.4146 2.00000
32 -21.3500 2.00000
33 -21.3248 2.00000
34 -21.2917 2.00000
35 -21.1329 2.00000
36 -20.8176 2.00000
37 -20.7248 2.00000
38 -17.0487 2.00000
39 -14.8872 2.00000
40 -14.4574 2.00000
41 -13.2356 2.00000
42 -13.1312 2.00000
43 -12.9499 2.00000
44 -12.7670 2.00000
45 -12.6016 2.00000
46 -12.5709 2.00000
47 -12.5304 2.00000
48 -12.4991 2.00000
49 -12.4694 2.00000
50 -12.4030 2.00000
51 -12.3185 2.00000
52 -12.3031 2.00000
53 -12.2566 2.00000
54 -12.1593 2.00000
55 -11.9680 2.00000
56 -11.8326 2.00000
57 -11.8285 2.00000
58 -11.7623 2.00000
59 -11.6820 2.00000
60 -11.6470 2.00000
61 -11.6101 2.00000
62 -11.5106 2.00000
63 -11.4300 2.00000
64 -11.3619 2.00000
65 -11.3369 2.00000
66 -11.3085 2.00000
67 -11.2396 2.00000
68 -11.1933 2.00000
69 -11.1450 2.00000
70 -11.0917 2.00000
71 -11.0335 2.00000
72 -10.9379 2.00000
73 -10.9104 2.00000
74 -10.7662 2.00000
75 -10.6806 2.00000
76 -10.6124 2.00000
77 -10.5378 2.00000
78 -10.5074 2.00000
79 -10.4419 2.00000
80 -10.3773 2.00000
81 -10.3091 2.00000
82 -10.2710 2.00000
83 -10.2532 2.00000
84 -10.2219 2.00000
85 -10.1841 2.00000
86 -10.1231 2.00000
87 -10.0477 2.00000
88 -10.0393 2.00000
89 -9.9741 2.00000
90 -9.9294 2.00000
91 -9.8497 2.00000
92 -9.7873 2.00000
93 -9.7624 2.00000
94 -9.7181 2.00000
95 -9.7002 2.00000
96 -9.6220 2.00000
97 -9.6030 2.00000
98 -9.5593 2.00000
99 -9.5330 2.00000
100 -9.4941 2.00000
101 -9.4556 2.00000
102 -9.3954 2.00000
103 -9.3801 2.00000
104 -9.3365 2.00000
105 -9.3061 2.00000
106 -9.2061 2.00000
107 -9.1725 2.00000
108 -9.1354 2.00000
109 -9.1188 2.00000
110 -9.0777 2.00000
111 -9.0392 2.00000
112 -9.0056 2.00000
113 -8.9793 2.00000
114 -8.9342 2.00000
115 -8.8326 2.00000
116 -8.8185 2.00000
117 -8.7965 2.00000
118 -8.7352 2.00000
119 -8.6929 2.00000
120 -8.6476 2.00000
121 -8.6314 2.00000
122 -8.6037 2.00000
123 -8.5833 2.00000
124 -8.5457 2.00000
125 -8.5243 2.00000
126 -8.5001 2.00000
127 -8.4697 2.00000
128 -8.4390 2.00000
129 -8.4165 2.00000
130 -8.3841 2.00000
131 -8.3362 2.00000
132 -8.3049 2.00000
133 -8.2629 2.00000
134 -8.2389 2.00000
135 -8.1943 2.00000
136 -8.1530 2.00000
137 -8.1209 2.00000
138 -8.0985 2.00000
139 -8.0542 2.00000
140 -8.0198 2.00000
141 -8.0011 2.00000
142 -7.9753 2.00000
143 -7.9137 2.00000
144 -7.8814 2.00000
145 -7.8258 2.00000
146 -7.7765 2.00000
147 -7.7611 2.00000
148 -7.7109 2.00000
149 -7.6866 2.00000
150 -7.6328 2.00000
151 -7.6070 2.00000
152 -7.5673 2.00000
153 -7.5004 2.00000
154 -7.4580 2.00000
155 -7.4197 2.00000
156 -7.4026 2.00000
157 -7.3294 2.00000
158 -7.2840 2.00000
159 -7.2697 2.00000
160 -7.2423 2.00000
161 -7.2202 2.00000
162 -7.1895 2.00000
163 -7.1765 2.00000
164 -7.1510 2.00000
165 -7.1272 2.00000
166 -7.0993 2.00000
167 -7.0745 2.00000
168 -7.0448 2.00000
169 -7.0263 2.00000
170 -6.9894 2.00000
171 -6.9576 2.00000
172 -6.9274 2.00000
173 -6.8932 2.00000
174 -6.8790 2.00000
175 -6.8597 2.00000
176 -6.8502 2.00000
177 -6.8439 2.00000
178 -6.7941 2.00000
179 -6.7663 2.00000
180 -6.7332 2.00000
181 -6.6889 2.00000
182 -6.6608 2.00000
183 -6.5836 2.00000
184 -6.5694 2.00000
185 -6.5542 2.00000
186 -6.5254 2.00000
187 -6.4918 2.00000
188 -6.4500 2.00000
189 -6.4142 2.00000
190 -6.3576 2.00000
191 -6.3356 2.00000
192 -6.3109 2.00000
193 -6.2881 2.00000
194 -6.2545 2.00000
195 -6.2386 2.00000
196 -6.2216 2.00000
197 -6.1689 2.00000
198 -6.1451 2.00000
199 -6.1181 2.00000
200 -6.0997 2.00000
201 -6.0656 2.00000
202 -6.0515 2.00000
203 -6.0099 2.00000
204 -5.9950 2.00000
205 -5.9610 2.00000
206 -5.9395 2.00000
207 -5.9129 2.00000
208 -5.8970 2.00000
209 -5.8667 2.00000
210 -5.8224 2.00000
211 -5.8104 2.00000
212 -5.7271 2.00000
213 -5.7041 2.00000
214 -5.6559 2.00000
215 -5.6172 2.00000
216 -5.5971 2.00000
217 -5.5571 2.00000
218 -5.5150 2.00000
219 -5.4537 2.00000
220 -5.3965 2.00000
221 -5.3616 2.00000
222 -5.3270 2.00000
223 -5.1989 2.00000
224 -5.1724 2.00000
225 -5.0814 2.00000
226 -5.0459 2.00000
227 -4.9830 2.00000
228 -4.8828 2.00000
229 -4.8504 2.00000
230 -4.7635 2.00000
231 -4.7195 2.00000
232 -4.7074 2.00000
233 -4.6725 2.00000
234 -4.6341 2.00000
235 -4.5591 2.00000
236 -4.5361 2.00000
237 -4.5058 2.00000
238 -4.4877 2.00000
239 -4.4591 2.00000
240 -4.4298 2.00000
241 -4.3963 2.00000
242 -4.3560 2.00000
243 -4.3455 2.00000
244 -4.2783 2.00000
245 -4.2516 2.00000
246 -4.2186 2.00000
247 -4.1519 2.00000
248 -4.1437 2.00000
249 -4.1241 2.00000
250 -4.0817 2.00000
251 -4.0346 2.00000
252 -3.9855 2.00000
253 -3.9614 2.00000
254 -3.8974 2.00000
255 -3.7162 2.00000
256 -3.6902 2.00000
257 -3.6172 2.00000
258 -3.5682 2.00000
259 -3.4861 2.00000
260 -3.4737 2.00000
261 -3.4300 2.00000
262 -3.3479 2.00000
263 -3.2892 2.00000
264 -3.2266 2.00000
265 -3.1684 2.00000
266 -3.0000 2.00000
267 -2.9183 2.00000
268 -2.8690 2.00000
269 -2.8105 2.00000
270 -2.7624 2.00000
271 -2.7370 2.00000
272 -2.6816 2.00003
273 -2.6588 2.00005
274 -2.6267 2.00014
275 -2.5840 2.00045
276 -2.5717 2.00061
277 -2.5239 2.00195
278 -2.4952 2.00365
279 -2.4717 2.00591
280 -2.4608 2.00728
281 -2.4186 2.01538
282 -2.4059 2.01880
283 -2.3521 2.03891
284 -2.3288 2.04954
285 -2.3037 2.06065
286 -2.2818 2.06808
287 -2.2691 2.07046
288 -2.1591 1.92957
289 -2.1008 1.64963
290 -1.8693 0.05719
291 -1.7990 -0.06381
292 -1.7167 -0.05551
293 -1.7009 -0.04830
294 -1.6470 -0.02545
295 -1.5787 -0.00833
296 -1.5386 -0.00377
297 -1.4700 -0.00078
298 -1.3992 -0.00012
299 -1.3615 -0.00004
300 -1.3176 -0.00001
301 -1.1930 -0.00000
302 -1.1556 -0.00000
303 -1.0986 -0.00000
304 -1.0262 -0.00000
305 -0.9981 -0.00000
306 -0.9123 -0.00000
307 -0.8751 -0.00000
308 -0.8363 -0.00000
309 -0.7881 -0.00000
310 -0.7637 -0.00000
311 -0.6936 -0.00000
312 -0.6486 -0.00000
313 -0.6115 -0.00000
314 -0.5442 -0.00000
315 -0.5068 -0.00000
316 -0.4385 -0.00000
317 -0.4082 -0.00000
318 -0.3407 -0.00000
319 -0.2971 -0.00000
320 -0.2640 -0.00000
321 -0.1883 -0.00000
322 -0.1541 -0.00000
323 -0.0719 -0.00000
324 -0.0403 -0.00000
325 -0.0267 -0.00000
326 0.0246 -0.00000
327 0.1181 -0.00000
328 0.1629 -0.00000
329 0.1942 -0.00000
330 0.2217 -0.00000
331 0.2689 -0.00000
332 0.2793 -0.00000
333 0.3346 -0.00000
334 0.3505 -0.00000
335 0.3712 -0.00000
336 0.3975 -0.00000
337 0.4447 -0.00000
338 0.4747 -0.00000
339 0.5435 -0.00000
340 0.5720 -0.00000
341 0.6199 -0.00000
342 0.6390 -0.00000
343 0.6788 -0.00000
344 0.7290 -0.00000
345 0.7658 -0.00000
346 0.8283 -0.00000
347 0.8563 -0.00000
348 0.8799 -0.00000
349 0.9540 -0.00000
350 0.9767 -0.00000
351 1.0248 -0.00000
352 1.0508 -0.00000
353 1.0822 -0.00000
354 1.1116 -0.00000
355 1.1300 -0.00000
356 1.1904 -0.00000
357 1.2174 -0.00000
358 1.2380 -0.00000
359 1.2888 -0.00000
360 1.3211 -0.00000
k-point 4 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2646 2.00000
2 -23.9680 2.00000
3 -23.7790 2.00000
4 -23.6293 2.00000
5 -23.6118 2.00000
6 -23.5543 2.00000
7 -23.5259 2.00000
8 -23.4806 2.00000
9 -23.3389 2.00000
10 -23.3052 2.00000
11 -23.2934 2.00000
12 -23.2564 2.00000
13 -23.1481 2.00000
14 -23.0891 2.00000
15 -22.8026 2.00000
16 -22.6957 2.00000
17 -22.5944 2.00000
18 -22.4232 2.00000
19 -22.3284 2.00000
20 -22.3055 2.00000
21 -22.2477 2.00000
22 -22.2142 2.00000
23 -21.9350 2.00000
24 -21.8997 2.00000
25 -21.8284 2.00000
26 -21.7753 2.00000
27 -21.6465 2.00000
28 -21.5930 2.00000
29 -21.5407 2.00000
30 -21.5331 2.00000
31 -21.4145 2.00000
32 -21.3495 2.00000
33 -21.3255 2.00000
34 -21.2917 2.00000
35 -21.1329 2.00000
36 -20.8176 2.00000
37 -20.7247 2.00000
38 -17.0487 2.00000
39 -14.8871 2.00000
40 -14.4574 2.00000
41 -13.1602 2.00000
42 -13.0753 2.00000
43 -12.9518 2.00000
44 -12.9003 2.00000
45 -12.7645 2.00000
46 -12.7026 2.00000
47 -12.6251 2.00000
48 -12.5223 2.00000
49 -12.4141 2.00000
50 -12.3359 2.00000
51 -12.2192 2.00000
52 -12.1666 2.00000
53 -12.1050 2.00000
54 -12.0231 2.00000
55 -11.9780 2.00000
56 -11.8773 2.00000
57 -11.8086 2.00000
58 -11.7294 2.00000
59 -11.6971 2.00000
60 -11.6321 2.00000
61 -11.5674 2.00000
62 -11.5597 2.00000
63 -11.4974 2.00000
64 -11.4311 2.00000
65 -11.3990 2.00000
66 -11.3655 2.00000
67 -11.2615 2.00000
68 -11.1756 2.00000
69 -11.1514 2.00000
70 -11.1302 2.00000
71 -10.9929 2.00000
72 -10.9062 2.00000
73 -10.8670 2.00000
74 -10.7973 2.00000
75 -10.6617 2.00000
76 -10.6149 2.00000
77 -10.5446 2.00000
78 -10.4585 2.00000
79 -10.4457 2.00000
80 -10.3371 2.00000
81 -10.2934 2.00000
82 -10.2738 2.00000
83 -10.2584 2.00000
84 -10.1974 2.00000
85 -10.1545 2.00000
86 -10.1396 2.00000
87 -10.0834 2.00000
88 -10.0470 2.00000
89 -9.9774 2.00000
90 -9.9374 2.00000
91 -9.9039 2.00000
92 -9.8216 2.00000
93 -9.7892 2.00000
94 -9.7534 2.00000
95 -9.7226 2.00000
96 -9.6870 2.00000
97 -9.6168 2.00000
98 -9.5932 2.00000
99 -9.5450 2.00000
100 -9.4935 2.00000
101 -9.4521 2.00000
102 -9.4155 2.00000
103 -9.3974 2.00000
104 -9.3711 2.00000
105 -9.3192 2.00000
106 -9.2356 2.00000
107 -9.1856 2.00000
108 -9.1688 2.00000
109 -9.1109 2.00000
110 -9.0785 2.00000
111 -9.0617 2.00000
112 -9.0142 2.00000
113 -8.9491 2.00000
114 -8.9373 2.00000
115 -8.8715 2.00000
116 -8.8371 2.00000
117 -8.7511 2.00000
118 -8.7306 2.00000
119 -8.7131 2.00000
120 -8.6587 2.00000
121 -8.6212 2.00000
122 -8.5914 2.00000
123 -8.5746 2.00000
124 -8.5135 2.00000
125 -8.4884 2.00000
126 -8.4550 2.00000
127 -8.4246 2.00000
128 -8.4039 2.00000
129 -8.3774 2.00000
130 -8.3261 2.00000
131 -8.3144 2.00000
132 -8.2801 2.00000
133 -8.2226 2.00000
134 -8.1701 2.00000
135 -8.1471 2.00000
136 -8.1169 2.00000
137 -8.0845 2.00000
138 -8.0582 2.00000
139 -8.0254 2.00000
140 -7.9860 2.00000
141 -7.9425 2.00000
142 -7.9246 2.00000
143 -7.9027 2.00000
144 -7.8461 2.00000
145 -7.8203 2.00000
146 -7.7615 2.00000
147 -7.6992 2.00000
148 -7.6798 2.00000
149 -7.6358 2.00000
150 -7.6144 2.00000
151 -7.5669 2.00000
152 -7.5291 2.00000
153 -7.4780 2.00000
154 -7.4570 2.00000
155 -7.4403 2.00000
156 -7.4167 2.00000
157 -7.3942 2.00000
158 -7.3522 2.00000
159 -7.2988 2.00000
160 -7.2710 2.00000
161 -7.2506 2.00000
162 -7.2370 2.00000
163 -7.1827 2.00000
164 -7.1739 2.00000
165 -7.1306 2.00000
166 -7.1035 2.00000
167 -7.0859 2.00000
168 -7.0669 2.00000
169 -7.0285 2.00000
170 -6.9894 2.00000
171 -6.9644 2.00000
172 -6.9473 2.00000
173 -6.8894 2.00000
174 -6.8794 2.00000
175 -6.8760 2.00000
176 -6.8597 2.00000
177 -6.8501 2.00000
178 -6.8240 2.00000
179 -6.8024 2.00000
180 -6.7657 2.00000
181 -6.7547 2.00000
182 -6.7029 2.00000
183 -6.6677 2.00000
184 -6.6228 2.00000
185 -6.5951 2.00000
186 -6.5473 2.00000
187 -6.5107 2.00000
188 -6.4807 2.00000
189 -6.4276 2.00000
190 -6.4201 2.00000
191 -6.3784 2.00000
192 -6.3464 2.00000
193 -6.3126 2.00000
194 -6.2818 2.00000
195 -6.2540 2.00000
196 -6.2051 2.00000
197 -6.1950 2.00000
198 -6.1669 2.00000
199 -6.1274 2.00000
200 -6.0983 2.00000
201 -6.0655 2.00000
202 -6.0269 2.00000
203 -5.9940 2.00000
204 -5.9700 2.00000
205 -5.9673 2.00000
206 -5.9314 2.00000
207 -5.8892 2.00000
208 -5.8758 2.00000
209 -5.8368 2.00000
210 -5.8121 2.00000
211 -5.7811 2.00000
212 -5.7535 2.00000
213 -5.6792 2.00000
214 -5.6202 2.00000
215 -5.5702 2.00000
216 -5.5317 2.00000
217 -5.5128 2.00000
218 -5.4603 2.00000
219 -5.3912 2.00000
220 -5.3557 2.00000
221 -5.2830 2.00000
222 -5.2179 2.00000
223 -5.1923 2.00000
224 -5.1537 2.00000
225 -5.1224 2.00000
226 -5.1111 2.00000
227 -5.0195 2.00000
228 -4.9756 2.00000
229 -4.9491 2.00000
230 -4.8849 2.00000
231 -4.8282 2.00000
232 -4.7843 2.00000
233 -4.7676 2.00000
234 -4.7380 2.00000
235 -4.6786 2.00000
236 -4.6257 2.00000
237 -4.5815 2.00000
238 -4.5485 2.00000
239 -4.5112 2.00000
240 -4.4068 2.00000
241 -4.3814 2.00000
242 -4.3604 2.00000
243 -4.3291 2.00000
244 -4.2504 2.00000
245 -4.1896 2.00000
246 -4.1662 2.00000
247 -4.1219 2.00000
248 -4.0818 2.00000
249 -4.0285 2.00000
250 -3.9862 2.00000
251 -3.9394 2.00000
252 -3.8860 2.00000
253 -3.8338 2.00000
254 -3.7266 2.00000
255 -3.6674 2.00000
256 -3.6310 2.00000
257 -3.5850 2.00000
258 -3.5160 2.00000
259 -3.4759 2.00000
260 -3.4256 2.00000
261 -3.3687 2.00000
262 -3.3221 2.00000
263 -3.2602 2.00000
264 -3.2448 2.00000
265 -3.1864 2.00000
266 -3.0677 2.00000
267 -2.9802 2.00000
268 -2.9515 2.00000
269 -2.8903 2.00000
270 -2.8344 2.00000
271 -2.7641 2.00000
272 -2.6844 2.00002
273 -2.6806 2.00003
274 -2.6362 2.00011
275 -2.6055 2.00025
276 -2.5393 2.00136
277 -2.5209 2.00209
278 -2.4889 2.00417
279 -2.4464 2.00953
280 -2.4401 2.01067
281 -2.3842 2.02587
282 -2.3439 2.04260
283 -2.3120 2.05715
284 -2.3083 2.05876
285 -2.2429 2.06802
286 -2.1896 2.01053
287 -2.1599 1.93240
288 -2.0889 1.57253
289 -2.0504 1.28472
290 -2.0233 1.05961
291 -1.9753 0.66149
292 -1.7947 -0.06599
293 -1.7651 -0.07064
294 -1.6945 -0.04534
295 -1.6374 -0.02218
296 -1.5346 -0.00346
297 -1.4475 -0.00044
298 -1.4052 -0.00014
299 -1.3328 -0.00002
300 -1.2996 -0.00000
301 -1.2907 -0.00000
302 -1.2146 -0.00000
303 -1.1625 -0.00000
304 -1.0576 -0.00000
305 -1.0169 -0.00000
306 -0.9754 -0.00000
307 -0.8856 -0.00000
308 -0.7981 -0.00000
309 -0.7560 -0.00000
310 -0.7305 -0.00000
311 -0.6872 -0.00000
312 -0.6180 -0.00000
313 -0.5457 -0.00000
314 -0.5103 -0.00000
315 -0.4572 -0.00000
316 -0.4107 -0.00000
317 -0.3884 -0.00000
318 -0.3231 -0.00000
319 -0.2597 -0.00000
320 -0.2157 -0.00000
321 -0.1785 -0.00000
322 -0.1101 -0.00000
323 -0.0869 -0.00000
324 -0.0206 -0.00000
325 0.0550 -0.00000
326 0.0791 -0.00000
327 0.1029 -0.00000
328 0.1569 -0.00000
329 0.1989 -0.00000
330 0.2280 -0.00000
331 0.2851 -0.00000
332 0.3309 -0.00000
333 0.3784 -0.00000
334 0.4185 -0.00000
335 0.4395 -0.00000
336 0.4783 -0.00000
337 0.5037 -0.00000
338 0.5232 -0.00000
339 0.5554 -0.00000
340 0.6065 -0.00000
341 0.6285 -0.00000
342 0.6501 -0.00000
343 0.6872 -0.00000
344 0.7255 -0.00000
345 0.7449 -0.00000
346 0.7732 -0.00000
347 0.8310 -0.00000
348 0.8612 -0.00000
349 0.8925 -0.00000
350 0.9325 -0.00000
351 0.9613 -0.00000
352 0.9852 -0.00000
353 1.0247 -0.00000
354 1.0567 -0.00000
355 1.0882 -0.00000
356 1.1392 -0.00000
357 1.1831 -0.00000
358 1.2275 -0.00000
359 1.2530 -0.00000
360 1.2688 -0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.2646 2.00000
2 -23.9680 2.00000
3 -23.7789 2.00000
4 -23.6307 2.00000
5 -23.6100 2.00000
6 -23.5510 2.00000
7 -23.5317 2.00000
8 -23.4792 2.00000
9 -23.3361 2.00000
10 -23.3071 2.00000
11 -23.2926 2.00000
12 -23.2573 2.00000
13 -23.1503 2.00000
14 -23.0871 2.00000
15 -22.8028 2.00000
16 -22.6957 2.00000
17 -22.5945 2.00000
18 -22.4224 2.00000
19 -22.3303 2.00000
20 -22.3061 2.00000
21 -22.2436 2.00000
22 -22.2167 2.00000
23 -21.9351 2.00000
24 -21.8997 2.00000
25 -21.8284 2.00000
26 -21.7753 2.00000
27 -21.6465 2.00000
28 -21.5930 2.00000
29 -21.5407 2.00000
30 -21.5332 2.00000
31 -21.4146 2.00000
32 -21.3495 2.00000
33 -21.3255 2.00000
34 -21.2918 2.00000
35 -21.1329 2.00000
36 -20.8176 2.00000
37 -20.7247 2.00000
38 -17.0487 2.00000
39 -14.8871 2.00000
40 -14.4574 2.00000
41 -13.1742 2.00000
42 -13.0276 2.00000
43 -12.9633 2.00000
44 -12.9173 2.00000
45 -12.8271 2.00000
46 -12.6725 2.00000
47 -12.5603 2.00000
48 -12.5212 2.00000
49 -12.4332 2.00000
50 -12.3476 2.00000
51 -12.2573 2.00000
52 -12.1662 2.00000
53 -12.0728 2.00000
54 -12.0290 2.00000
55 -11.9405 2.00000
56 -11.8837 2.00000
57 -11.8256 2.00000
58 -11.7660 2.00000
59 -11.7009 2.00000
60 -11.6415 2.00000
61 -11.5884 2.00000
62 -11.5348 2.00000
63 -11.4453 2.00000
64 -11.3982 2.00000
65 -11.3773 2.00000
66 -11.3569 2.00000
67 -11.2826 2.00000
68 -11.2301 2.00000
69 -11.1911 2.00000
70 -11.1416 2.00000
71 -11.0501 2.00000
72 -10.9205 2.00000
73 -10.7443 2.00000
74 -10.7062 2.00000
75 -10.6516 2.00000
76 -10.5728 2.00000
77 -10.5530 2.00000
78 -10.5193 2.00000
79 -10.4488 2.00000
80 -10.3981 2.00000
81 -10.3302 2.00000
82 -10.2819 2.00000
83 -10.2594 2.00000
84 -10.2113 2.00000
85 -10.1830 2.00000
86 -10.1393 2.00000
87 -10.0819 2.00000
88 -10.0608 2.00000
89 -9.9884 2.00000
90 -9.9132 2.00000
91 -9.8770 2.00000
92 -9.8390 2.00000
93 -9.7604 2.00000
94 -9.7344 2.00000
95 -9.7061 2.00000
96 -9.6629 2.00000
97 -9.6344 2.00000
98 -9.5765 2.00000
99 -9.5159 2.00000
100 -9.4891 2.00000
101 -9.4533 2.00000
102 -9.4488 2.00000
103 -9.4086 2.00000
104 -9.3597 2.00000
105 -9.2890 2.00000
106 -9.2374 2.00000
107 -9.2113 2.00000
108 -9.1741 2.00000
109 -9.1202 2.00000
110 -9.0964 2.00000
111 -9.0724 2.00000
112 -9.0048 2.00000
113 -8.9682 2.00000
114 -8.9083 2.00000
115 -8.8487 2.00000
116 -8.8159 2.00000
117 -8.7798 2.00000
118 -8.7473 2.00000
119 -8.7079 2.00000
120 -8.6755 2.00000
121 -8.6337 2.00000
122 -8.6102 2.00000
123 -8.5801 2.00000
124 -8.5157 2.00000
125 -8.5002 2.00000
126 -8.4485 2.00000
127 -8.4235 2.00000
128 -8.3922 2.00000
129 -8.3382 2.00000
130 -8.3254 2.00000
131 -8.3109 2.00000
132 -8.2537 2.00000
133 -8.2238 2.00000
134 -8.1843 2.00000
135 -8.1407 2.00000
136 -8.1191 2.00000
137 -8.0809 2.00000
138 -8.0679 2.00000
139 -8.0306 2.00000
140 -7.9937 2.00000
141 -7.9494 2.00000
142 -7.9136 2.00000
143 -7.8764 2.00000
144 -7.8643 2.00000
145 -7.8094 2.00000
146 -7.7916 2.00000
147 -7.7160 2.00000
148 -7.6826 2.00000
149 -7.6372 2.00000
150 -7.6043 2.00000
151 -7.5737 2.00000
152 -7.5259 2.00000
153 -7.4701 2.00000
154 -7.4539 2.00000
155 -7.4178 2.00000
156 -7.3991 2.00000
157 -7.3876 2.00000
158 -7.3449 2.00000
159 -7.3091 2.00000
160 -7.2883 2.00000
161 -7.2570 2.00000
162 -7.2387 2.00000
163 -7.1928 2.00000
164 -7.1815 2.00000
165 -7.1284 2.00000
166 -7.1086 2.00000
167 -7.0792 2.00000
168 -7.0713 2.00000
169 -7.0304 2.00000
170 -6.9982 2.00000
171 -6.9522 2.00000
172 -6.9334 2.00000
173 -6.8892 2.00000
174 -6.8791 2.00000
175 -6.8599 2.00000
176 -6.8520 2.00000
177 -6.8500 2.00000
178 -6.8387 2.00000
179 -6.7922 2.00000
180 -6.7710 2.00000
181 -6.7520 2.00000
182 -6.7120 2.00000
183 -6.6719 2.00000
184 -6.6200 2.00000
185 -6.5890 2.00000
186 -6.5612 2.00000
187 -6.5253 2.00000
188 -6.4937 2.00000
189 -6.4341 2.00000
190 -6.4178 2.00000
191 -6.3766 2.00000
192 -6.3526 2.00000
193 -6.3191 2.00000
194 -6.2811 2.00000
195 -6.2376 2.00000
196 -6.2075 2.00000
197 -6.1804 2.00000
198 -6.1590 2.00000
199 -6.1159 2.00000
200 -6.1009 2.00000
201 -6.0457 2.00000
202 -6.0261 2.00000
203 -5.9877 2.00000
204 -5.9686 2.00000
205 -5.9548 2.00000
206 -5.9357 2.00000
207 -5.9046 2.00000
208 -5.8897 2.00000
209 -5.8567 2.00000
210 -5.8207 2.00000
211 -5.7882 2.00000
212 -5.7452 2.00000
213 -5.6699 2.00000
214 -5.6239 2.00000
215 -5.5976 2.00000
216 -5.5404 2.00000
217 -5.5086 2.00000
218 -5.4571 2.00000
219 -5.3787 2.00000
220 -5.3463 2.00000
221 -5.2815 2.00000
222 -5.2216 2.00000
223 -5.1765 2.00000
224 -5.1637 2.00000
225 -5.0971 2.00000
226 -5.0659 2.00000
227 -5.0304 2.00000
228 -4.9759 2.00000
229 -4.9455 2.00000
230 -4.8753 2.00000
231 -4.8378 2.00000
232 -4.7856 2.00000
233 -4.7489 2.00000
234 -4.7141 2.00000
235 -4.6871 2.00000
236 -4.6468 2.00000
237 -4.5842 2.00000
238 -4.5484 2.00000
239 -4.5027 2.00000
240 -4.4819 2.00000
241 -4.4548 2.00000
242 -4.3742 2.00000
243 -4.3377 2.00000
244 -4.2856 2.00000
245 -4.1797 2.00000
246 -4.1686 2.00000
247 -4.1134 2.00000
248 -4.0650 2.00000
249 -3.9880 2.00000
250 -3.9583 2.00000
251 -3.9277 2.00000
252 -3.8752 2.00000
253 -3.7934 2.00000
254 -3.7333 2.00000
255 -3.6604 2.00000
256 -3.6149 2.00000
257 -3.5826 2.00000
258 -3.5026 2.00000
259 -3.4681 2.00000
260 -3.4237 2.00000
261 -3.4038 2.00000
262 -3.3701 2.00000
263 -3.2877 2.00000
264 -3.2250 2.00000
265 -3.1072 2.00000
266 -3.0757 2.00000
267 -3.0098 2.00000
268 -2.9775 2.00000
269 -2.8720 2.00000
270 -2.7996 2.00000
271 -2.7613 2.00000
272 -2.7258 2.00001
273 -2.7026 2.00001
274 -2.6311 2.00012
275 -2.5824 2.00047
276 -2.5572 2.00088
277 -2.5437 2.00123
278 -2.5137 2.00245
279 -2.4840 2.00462
280 -2.4112 2.01733
281 -2.3850 2.02558
282 -2.3248 2.05139
283 -2.2928 2.06477
284 -2.2568 2.07076
285 -2.2419 2.06767
286 -2.1913 2.01389
287 -2.1741 1.97465
288 -2.1523 1.90562
289 -2.0644 1.39518
290 -1.9017 0.18546
291 -1.8868 0.11996
292 -1.8547 0.01611
293 -1.7714 -0.07092
294 -1.7018 -0.04870
295 -1.6836 -0.04038
296 -1.5925 -0.01070
297 -1.5080 -0.00192
298 -1.4206 -0.00021
299 -1.3508 -0.00003
300 -1.3130 -0.00001
301 -1.2731 -0.00000
302 -1.1825 -0.00000
303 -1.1400 -0.00000
304 -1.0393 -0.00000
305 -0.9789 -0.00000
306 -0.9506 -0.00000
307 -0.8846 -0.00000
308 -0.8120 -0.00000
309 -0.7699 -0.00000
310 -0.7079 -0.00000
311 -0.6847 -0.00000
312 -0.6460 -0.00000
313 -0.5288 -0.00000
314 -0.4855 -0.00000
315 -0.4459 -0.00000
316 -0.4250 -0.00000
317 -0.3565 -0.00000
318 -0.3261 -0.00000
319 -0.2783 -0.00000
320 -0.2297 -0.00000
321 -0.1416 -0.00000
322 -0.1138 -0.00000
323 -0.0660 -0.00000
324 -0.0217 -0.00000
325 0.0293 -0.00000
326 0.0712 -0.00000
327 0.1366 -0.00000
328 0.1630 -0.00000
329 0.1886 -0.00000
330 0.2280 -0.00000
331 0.2529 -0.00000
332 0.2980 -0.00000
333 0.3289 -0.00000
334 0.3945 -0.00000
335 0.4297 -0.00000
336 0.4429 -0.00000
337 0.4926 -0.00000
338 0.5353 -0.00000
339 0.5626 -0.00000
340 0.6142 -0.00000
341 0.6568 -0.00000
342 0.6890 -0.00000
343 0.7146 -0.00000
344 0.7410 -0.00000
345 0.7602 -0.00000
346 0.7934 -0.00000
347 0.8244 -0.00000
348 0.8632 -0.00000
349 0.8944 -0.00000
350 0.9097 -0.00000
351 0.9473 -0.00000
352 0.9770 -0.00000
353 1.0115 -0.00000
354 1.0575 -0.00000
355 1.1136 -0.00000
356 1.1391 -0.00000
357 1.1756 -0.00000
358 1.2203 -0.00000
359 1.2552 -0.00000
360 1.3017 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.477 27.181 0.006 0.017 -0.002 0.011 0.033 -0.003
27.181 37.937 0.008 0.024 -0.002 0.015 0.046 -0.004
0.006 0.008 4.327 0.001 -0.001 8.071 0.003 -0.003
0.017 0.024 0.001 4.325 -0.000 0.003 8.069 -0.001
-0.002 -0.002 -0.001 -0.000 4.323 -0.003 -0.001 8.064
0.011 0.015 8.071 0.003 -0.003 15.066 0.005 -0.005
0.033 0.046 0.003 8.069 -0.001 0.005 15.061 -0.001
-0.003 -0.004 -0.003 -0.001 8.064 -0.005 -0.001 15.053
total augmentation occupancy for first ion, spin component: 1
6.693 -3.055 -0.838 1.735 0.023 0.319 -0.674 -0.012
-3.055 1.706 0.575 -1.375 0.003 -0.189 0.471 0.003
-0.838 0.575 2.603 -0.448 -0.368 -0.696 0.135 0.213
1.735 -1.375 -0.448 3.892 -0.187 0.127 -1.137 0.092
0.023 0.003 -0.368 -0.187 3.297 0.215 0.093 -0.829
0.319 -0.189 -0.696 0.127 0.215 0.209 -0.043 -0.087
-0.674 0.471 0.135 -1.137 0.093 -0.043 0.354 -0.035
-0.012 0.003 0.213 0.092 -0.829 -0.087 -0.035 0.234
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 108.99269 108.99269 108.99269
Ewald 175388.95593174177.14513************ -195.50318 -38.71121 107.48301
Hartree180040.96486179027.97018************ -229.23086 -81.35753 66.03879
E(xc) -2230.29467 -2226.87780 -2224.74798 -1.91897 0.36053 0.03022
Local ************************351509.36544 374.23051 133.08586 -167.83283
n-local 2009.08534 1894.97672 1923.59151 44.05936 -2.80188 0.85287
augment -165.26476 -151.59273 -168.89443 -5.35476 0.23670 -0.35021
Kinetic 7475.68429 7407.95642 7392.89942 24.39134 -10.38509 -7.88913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4443203 -23.6058157 -24.2153214 10.6734511 0.4273919 -1.6672860
in kB -4.3775273 -4.8187633 -4.9431845 2.1788205 0.0872455 -0.3403507
external PRESSURE = -4.7131584 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.214E+01 -.447E+02 0.185E+03 0.280E+01 0.431E+02 -.191E+03 -.612E+00 0.172E+00 0.606E+01 0.789E-03 0.797E-03 -.193E-02
-.219E+02 0.272E+02 0.180E+03 0.212E+02 -.275E+02 -.186E+03 -.349E+00 0.910E-01 0.509E+01 -.255E-03 0.135E-02 -.120E-02
0.253E+01 -.512E+01 0.401E+03 -.259E+01 0.524E+01 -.402E+03 0.823E-01 -.188E+00 0.167E+01 0.222E-03 0.495E-02 0.113E-02
0.234E+01 -.333E+01 0.402E+03 -.232E+01 0.356E+01 -.403E+03 0.140E+00 -.338E-01 0.155E+01 -.487E-03 0.429E-02 0.793E-03
-.236E+01 0.101E+02 0.285E+03 0.295E+01 -.981E+01 -.285E+03 -.170E+00 -.835E+00 0.481E-01 -.323E-03 0.197E-02 -.572E-03
0.166E+02 -.224E+02 0.172E+03 -.175E+02 0.248E+02 -.180E+03 0.168E+01 -.420E+01 0.678E+01 -.581E-03 0.380E-02 0.497E-03
0.159E+01 -.263E+01 0.511E+03 -.167E+01 0.315E+01 -.514E+03 0.143E+00 -.548E+00 0.263E+01 -.388E-03 0.459E-02 0.773E-03
0.133E+02 -.745E+02 0.176E+03 -.145E+02 0.745E+02 -.184E+03 0.201E+01 0.693E-01 0.781E+01 -.470E-03 0.257E-02 0.107E-02
-.779E+01 -.359E+01 0.419E+03 0.798E+01 0.350E+01 -.421E+03 0.615E-01 0.748E-01 0.160E+01 0.263E-03 0.686E-03 0.249E-02
0.475E+01 -.328E+01 0.409E+03 -.495E+01 0.309E+01 -.411E+03 0.212E+00 0.195E+00 0.146E+01 -.328E-03 0.235E-02 0.214E-02
0.242E+01 -.115E+02 0.284E+03 -.359E+01 0.109E+02 -.285E+03 0.100E+01 0.346E+00 0.102E+01 -.231E-03 0.352E-02 0.178E-02
-.498E+01 -.114E+01 0.195E+03 0.580E+01 0.799E+00 -.200E+03 -.941E+00 0.440E+00 0.285E+01 -.210E-03 -.121E-02 0.387E-02
-.185E+01 -.286E+01 0.516E+03 0.195E+01 0.269E+01 -.519E+03 -.755E-01 0.134E+00 0.272E+01 0.134E-03 0.127E-02 -.114E-03
-.215E+02 0.283E+02 0.221E+03 0.212E+02 -.281E+02 -.231E+03 0.721E-01 -.568E+00 0.109E+02 0.162E-02 -.228E-02 0.333E-02
-.360E+01 0.700E+01 0.418E+03 0.346E+01 -.710E+01 -.419E+03 -.636E-01 -.673E-01 0.123E+01 0.304E-03 -.514E-02 0.154E-02
-.750E+01 0.408E+01 0.409E+03 0.766E+01 -.387E+01 -.410E+03 -.177E+00 -.244E+00 0.154E+01 -.947E-04 -.441E-02 0.180E-02
-.210E+02 0.434E+01 0.301E+03 0.202E+02 -.460E+01 -.301E+03 0.713E+00 0.405E+00 0.378E+00 0.210E-03 -.192E-02 0.328E-02
-.505E+02 0.302E+02 0.205E+03 0.492E+02 -.295E+02 -.208E+03 0.113E+01 -.553E+00 0.253E+01 -.355E-03 -.276E-02 0.183E-02
-.348E+01 0.422E+01 0.519E+03 0.337E+01 -.418E+01 -.521E+03 0.735E-01 -.302E-01 0.259E+01 0.263E-03 -.475E-02 0.379E-03
-.269E+02 0.208E+02 0.181E+03 0.272E+02 -.229E+02 -.190E+03 -.846E+00 0.377E+01 0.108E+02 0.678E-03 -.209E-02 -.990E-03
-.579E+00 0.515E+01 0.409E+03 0.687E+00 -.494E+01 -.410E+03 -.304E+00 -.357E+00 0.172E+01 -.728E-03 -.609E-03 0.162E-03
-.363E+01 0.760E+01 0.402E+03 0.374E+01 -.742E+01 -.403E+03 0.322E-01 -.352E-01 0.128E+01 0.904E-03 -.184E-02 0.391E-03
-.558E+01 0.197E+02 0.297E+03 0.619E+01 -.192E+02 -.296E+03 -.318E+00 -.624E+00 -.940E+00 0.430E-03 -.357E-02 0.703E-03
-.160E+01 0.428E+01 0.512E+03 0.170E+01 -.381E+01 -.515E+03 -.463E-01 -.551E+00 0.293E+01 0.340E-04 -.128E-02 0.167E-02
-.442E+01 -.462E+01 0.403E+03 0.452E+01 0.417E+01 -.405E+03 0.724E-01 0.443E+00 0.155E+01 0.752E-03 0.355E-02 0.473E-03
-.741E+01 -.810E+01 0.275E+03 0.667E+01 0.795E+01 -.276E+03 0.369E+00 0.867E+00 0.172E+01 0.517E-03 0.905E-03 -.486E-03
0.432E+01 0.270E+01 0.398E+03 -.436E+01 -.286E+01 -.399E+03 -.518E-01 0.142E+00 0.110E+01 0.452E-04 0.159E-02 -.865E-04
-.362E+01 -.133E+02 0.172E+03 0.490E+01 0.122E+02 -.178E+03 -.100E+01 0.164E+01 0.555E+01 0.260E-03 0.288E-02 -.177E-03
-.830E+00 -.102E+01 0.508E+03 0.881E+00 0.573E+00 -.511E+03 -.316E-01 0.447E+00 0.249E+01 0.287E-03 0.286E-02 0.147E-02
0.453E+02 -.196E+02 0.158E+03 -.447E+02 0.187E+02 -.165E+03 0.656E+00 0.224E+01 0.664E+01 0.434E-03 0.327E-02 0.827E-03
-.312E+00 -.275E+01 0.511E+03 0.526E+00 0.280E+01 -.515E+03 -.238E+00 -.203E-01 0.294E+01 -.282E-04 0.370E-02 0.115E-02
0.167E+01 -.123E+02 0.423E+03 -.143E+01 0.120E+02 -.424E+03 -.340E-01 0.573E-01 0.145E+01 -.111E-03 0.368E-02 0.195E-02
0.454E+01 -.264E+02 0.284E+03 -.497E+01 0.264E+02 -.285E+03 -.410E-01 0.355E+00 0.226E+01 -.173E-03 0.408E-02 0.128E-02
-.646E+01 -.119E+02 0.407E+03 0.650E+01 0.117E+02 -.408E+03 0.696E-01 0.133E+00 0.108E+01 0.410E-03 0.456E-02 0.180E-02
-.139E+02 -.907E+01 0.288E+03 0.128E+02 0.866E+01 -.288E+03 0.829E+00 0.241E+00 0.279E+00 0.258E-03 0.413E-02 0.745E-03
-.730E+01 -.309E+02 0.219E+03 0.842E+01 0.300E+02 -.225E+03 -.130E+01 0.594E+00 0.649E+01 0.513E-03 0.165E-02 0.328E-02
-.171E+01 -.787E+01 0.518E+03 0.172E+01 0.734E+01 -.521E+03 -.283E-01 0.562E+00 0.295E+01 -.125E-04 0.388E-02 0.294E-03
0.321E+02 0.480E+02 0.193E+03 -.333E+02 -.476E+02 -.203E+03 0.617E+00 0.114E+01 0.114E+02 -.603E-04 -.961E-03 0.221E-02
0.405E+01 -.418E+01 0.520E+03 -.388E+01 0.400E+01 -.522E+03 -.183E+00 0.354E+00 0.261E+01 -.365E-03 0.299E-02 -.113E-03
0.593E+01 0.333E+01 0.405E+03 -.612E+01 -.336E+01 -.406E+03 -.123E-01 -.771E-01 0.124E+01 -.567E-03 -.299E-02 0.212E-02
0.122E+02 0.955E+01 0.288E+03 -.116E+02 -.918E+01 -.287E+03 -.722E+00 -.404E+00 0.132E+00 -.559E-03 -.462E-03 0.297E-02
0.327E+01 0.339E+01 0.425E+03 -.339E+01 -.305E+01 -.426E+03 0.224E+00 -.149E+00 0.116E+01 0.250E-03 -.120E-02 0.232E-02
0.293E+00 -.108E+01 0.329E+03 -.109E+01 0.795E+00 -.328E+03 0.112E+01 -.310E+00 -.875E+00 0.313E-03 0.118E-02 0.275E-02
0.417E+02 -.351E+02 0.193E+03 -.416E+02 0.352E+02 -.199E+03 0.435E+00 -.268E+01 0.521E+01 -.440E-04 -.275E-02 0.311E-02
0.423E+01 0.186E+01 0.520E+03 -.417E+01 -.200E+01 -.522E+03 -.322E-01 0.703E-01 0.257E+01 -.316E-04 -.215E-02 -.125E-03
0.155E+02 -.359E+02 0.178E+03 -.161E+02 0.367E+02 -.185E+03 0.673E+00 -.197E+01 0.666E+01 -.628E-04 -.452E-02 0.252E-02
-.356E+00 0.156E+01 0.514E+03 0.284E+00 -.184E+01 -.516E+03 0.560E-01 0.335E+00 0.269E+01 -.219E-03 -.351E-02 0.105E-03
0.293E+01 0.643E+01 0.405E+03 -.305E+01 -.655E+01 -.407E+03 0.114E+00 0.258E+00 0.165E+01 -.730E-03 -.423E-02 0.405E-03
-.322E+01 0.320E+01 0.280E+03 0.340E+01 -.340E+01 -.280E+03 -.221E+00 0.271E+00 0.507E+00 -.291E-03 -.447E-02 0.130E-02
0.615E+01 0.478E+01 0.415E+03 -.601E+01 -.498E+01 -.416E+03 -.214E+00 0.114E+00 0.164E+01 -.177E-03 -.500E-02 0.116E-02
0.163E+02 -.834E+01 0.284E+03 -.160E+02 0.809E+01 -.284E+03 -.594E+00 0.856E+00 0.686E+00 -.270E-03 -.429E-02 0.194E-02
-.132E+02 0.949E+01 0.166E+03 0.133E+02 -.108E+02 -.174E+03 -.564E+00 0.184E+01 0.689E+01 -.581E-03 -.601E-03 -.909E-03
0.236E+01 0.325E+01 0.515E+03 -.236E+01 -.365E+01 -.517E+03 0.182E-01 0.317E+00 0.260E+01 -.326E-03 -.451E-02 0.112E-02
0.117E+02 0.398E+02 0.151E+03 -.110E+02 -.398E+02 -.158E+03 0.497E+00 -.207E+00 0.649E+01 0.213E-05 0.601E-03 -.594E-03
-.110E+01 0.469E+01 0.511E+03 0.119E+01 -.473E+01 -.514E+03 -.141E+00 0.143E+00 0.276E+01 0.385E-03 -.308E-02 0.142E-02
0.569E+01 0.174E+02 0.280E+03 -.618E+01 -.174E+02 -.280E+03 0.429E+00 -.448E+00 -.932E-01 -.314E-03 -.119E-02 -.796E-03
0.211E+01 0.293E+01 0.512E+03 -.218E+01 -.275E+01 -.514E+03 0.469E-01 -.146E+00 0.232E+01 -.334E-03 0.225E-03 0.140E-02
0.128E+02 -.234E+01 0.278E+03 -.118E+02 0.289E+01 -.278E+03 -.114E+01 -.110E+00 -.321E+00 0.564E-04 0.344E-02 -.262E-03
-.125E+01 -.563E+01 0.511E+03 0.117E+01 0.558E+01 -.513E+03 0.460E-01 0.271E-01 0.256E+01 0.300E-03 0.474E-02 0.584E-03
-.116E+02 -.281E+02 0.301E+03 0.113E+02 0.279E+02 -.301E+03 -.408E+00 0.115E+01 0.838E-01 0.361E-03 0.231E-02 0.290E-02
-.208E+01 -.860E+00 0.524E+03 0.239E+01 0.109E+01 -.526E+03 -.296E+00 -.182E+00 0.269E+01 0.169E-03 -.532E-03 -.176E-03
0.311E+01 0.111E+02 0.312E+03 -.231E+01 -.110E+02 -.312E+03 -.681E+00 -.793E-01 -.390E+00 0.277E-03 -.338E-02 0.242E-02
0.932E+00 0.476E+01 0.520E+03 -.907E+00 -.437E+01 -.523E+03 -.412E-01 -.323E+00 0.276E+01 0.141E-03 -.472E-02 0.791E-03
0.105E+02 0.121E+02 0.295E+03 -.805E+01 -.109E+02 -.295E+03 -.218E+01 -.105E+01 -.258E+00 -.167E-03 -.262E-02 -.272E-03
-.274E+02 0.278E+02 -.325E+03 0.349E+02 -.388E+02 0.335E+03 -.753E+01 0.111E+02 -.962E+01 -.563E-03 0.403E-02 0.608E-04
0.518E+02 -.245E+02 -.755E+03 -.666E+02 0.299E+02 0.773E+03 0.147E+02 -.552E+01 -.177E+02 -.614E-03 0.888E-03 -.314E-02
-.444E+02 0.283E+02 -.276E+03 0.474E+02 -.320E+02 0.282E+03 -.275E+01 0.363E+01 -.670E+01 -.203E-02 0.655E-03 -.195E-02
-.669E+00 0.288E+02 -.161E+02 0.768E+01 -.358E+02 0.113E+02 -.703E+01 0.707E+01 0.474E+01 0.557E-03 -.600E-02 0.170E-03
0.188E+02 0.191E+02 -.386E+03 -.181E+02 -.208E+02 0.397E+03 -.890E+00 0.178E+01 -.105E+02 0.756E-03 0.125E-03 -.482E-02
-.482E+02 0.945E+02 -.737E+03 0.483E+02 -.102E+03 0.758E+03 0.523E-01 0.737E+01 -.210E+02 -.113E-02 -.168E-03 -.243E-02
-.112E+02 0.123E+02 -.253E+03 0.583E+01 -.111E+02 0.266E+03 0.532E+01 -.145E+01 -.133E+02 -.114E-03 -.216E-02 0.251E-02
0.139E+01 -.193E+02 -.284E+03 -.370E+01 0.278E+02 0.289E+03 0.246E+01 -.840E+01 -.479E+01 -.636E-03 -.408E-02 -.182E-02
-.259E+02 0.383E+02 -.781E+02 0.217E+02 -.611E+02 0.723E+02 0.409E+01 0.229E+02 0.590E+01 -.141E-02 0.136E-02 0.455E-02
0.730E+01 -.816E+02 -.319E+03 -.142E+02 0.872E+02 0.316E+03 0.697E+01 -.573E+01 0.329E+01 -.107E-02 0.291E-02 0.201E-02
-.288E+02 -.721E+02 -.730E+03 0.396E+02 0.790E+02 0.749E+03 -.109E+02 -.668E+01 -.196E+02 -.362E-02 0.707E-03 0.351E-02
0.212E+01 0.897E+01 -.209E+03 -.191E+01 -.106E+02 0.216E+03 -.289E+00 0.170E+01 -.676E+01 0.432E-03 0.254E-02 -.210E-02
0.670E+01 -.610E+02 -.148E+03 -.113E+02 0.634E+02 0.147E+03 0.466E+01 -.251E+01 0.114E+01 -.582E-03 0.330E-02 0.153E-02
-.299E+02 -.629E+02 -.252E+03 0.332E+02 0.745E+02 0.256E+03 -.342E+01 -.113E+02 -.340E+01 -.128E-02 0.524E-02 0.849E-03
-.576E+02 -.105E+03 -.647E+03 0.714E+02 0.114E+03 0.662E+03 -.139E+02 -.913E+01 -.151E+02 0.482E-03 0.101E-02 0.325E-02
-.196E+02 0.554E+02 -.735E+02 0.261E+02 -.731E+02 0.735E+02 -.672E+01 0.178E+02 -.274E+00 0.129E-02 0.114E-02 -.226E-02
0.303E+02 -.612E+01 -.636E+03 -.445E+02 0.656E+01 0.645E+03 0.140E+02 -.372E+00 -.903E+01 0.784E-03 0.583E-02 -.346E-02
-.460E+02 -.594E+02 -.226E+03 0.592E+02 0.658E+02 0.214E+03 -.130E+02 -.627E+01 0.121E+02 -.177E-02 0.316E-02 0.873E-03
-.447E+02 0.273E+02 -.331E+03 0.491E+02 -.308E+02 0.323E+03 -.446E+01 0.377E+01 0.803E+01 0.120E-02 -.208E-02 0.250E-03
-.531E+01 0.431E+01 -.661E+02 -.253E+01 0.128E+02 0.643E+02 0.773E+01 -.171E+02 0.156E+01 0.218E-02 -.378E-02 0.209E-02
-.388E+02 0.694E+02 -.231E+03 0.414E+02 -.814E+02 0.233E+03 -.251E+01 0.122E+02 -.210E+01 0.281E-03 -.185E-02 0.862E-03
0.590E+02 0.782E+02 -.135E+03 -.606E+02 -.859E+02 0.131E+03 0.134E+01 0.782E+01 0.383E+01 0.272E-02 -.269E-02 0.402E-02
-.413E+02 -.224E+02 -.103E+03 0.437E+02 0.931E+01 0.104E+03 -.258E+01 0.130E+02 -.792E+00 0.580E-03 0.772E-03 0.435E-02
-.126E+03 -.174E+01 -.221E+03 0.144E+03 0.641E+01 0.214E+03 -.182E+02 -.476E+01 0.631E+01 0.244E-02 -.130E-03 0.205E-02
0.108E+02 0.500E+02 -.721E+03 -.772E+01 -.487E+02 0.740E+03 -.308E+01 -.131E+01 -.201E+02 -.557E-03 -.165E-02 -.288E-02
0.804E+02 0.146E+02 -.352E+03 -.912E+02 -.135E+02 0.366E+03 0.105E+02 -.113E+01 -.136E+02 0.947E-04 -.264E-03 0.189E-02
0.723E+02 0.639E+02 -.284E+03 -.746E+02 -.719E+02 0.279E+03 0.240E+01 0.796E+01 0.462E+01 -.255E-02 -.102E-02 0.274E-02
0.760E+02 -.563E+02 0.385E+02 -.857E+02 0.622E+02 -.430E+02 0.972E+01 -.588E+01 0.436E+01 0.167E-02 0.246E-02 0.312E-02
-.843E+00 -.444E+01 -.165E+03 0.860E+01 0.157E+02 0.150E+03 -.794E+01 -.114E+02 0.143E+02 -.140E-02 -.153E-02 0.159E-02
0.194E+02 -.534E+01 -.347E+03 -.234E+02 -.256E+01 0.359E+03 0.407E+01 0.793E+01 -.110E+02 0.174E-02 0.438E-02 -.577E-03
0.469E+02 -.355E+02 -.682E+03 -.665E+02 0.439E+02 0.694E+03 0.194E+02 -.853E+01 -.116E+02 0.190E-02 0.156E-02 -.868E-03
-.160E+01 -.538E+02 -.629E+03 0.164E+02 0.562E+02 0.643E+03 -.146E+02 -.219E+01 -.133E+02 0.210E-02 0.125E-02 0.223E-02
0.152E+02 -.942E+01 -.818E+02 -.224E+02 0.197E+02 0.795E+02 0.716E+01 -.102E+02 0.249E+01 0.176E-02 0.954E-03 -.224E-02
0.606E+02 0.386E+02 -.251E+03 -.723E+02 -.366E+02 0.249E+03 0.116E+02 -.175E+01 0.114E+01 0.667E-03 0.356E-03 0.199E-04
0.714E+01 -.477E+02 -.324E+03 -.171E+01 0.543E+02 0.331E+03 -.535E+01 -.663E+01 -.636E+01 0.106E-02 0.684E-03 -.135E-02
0.928E+01 0.549E+02 0.463E+02 -.567E+01 -.654E+02 -.540E+02 -.363E+01 0.103E+02 0.762E+01 -.479E-03 -.282E-02 0.127E-02
-.110E+01 0.936E+02 -.602E+03 -.600E+01 -.115E+03 0.590E+03 0.723E+01 0.213E+02 0.116E+02 0.552E-03 0.313E-02 0.195E-02
0.314E+02 -.185E+02 -.257E+03 -.301E+02 0.204E+02 0.260E+03 -.146E+01 -.200E+01 -.244E+01 -.472E-03 -.494E-03 -.140E-02
-.620E+02 -.215E+01 -.315E+03 0.589E+02 0.229E+01 0.317E+03 0.321E+01 -.365E+00 -.235E+01 -.672E-03 -.493E-03 -.422E-03
0.303E+01 -.202E+02 -.287E+03 0.736E+00 0.186E+02 0.286E+03 -.377E+01 0.148E+01 0.175E+01 -.528E-03 -.649E-04 0.281E-02
0.325E+01 0.341E+02 -.337E+03 -.289E+00 -.331E+02 0.339E+03 -.302E+01 -.115E+01 -.206E+01 -.171E-03 0.483E-03 -.665E-03
0.401E+01 -.420E+02 -.300E+03 0.238E+01 0.413E+02 0.295E+03 -.667E+01 0.674E+00 0.514E+01 0.489E-03 0.749E-03 0.122E-03
0.525E+01 0.504E+01 -.351E+03 -.614E+01 -.341E+01 0.353E+03 0.756E+00 -.168E+01 -.181E+01 0.370E-03 0.957E-03 -.682E-03
0.227E+01 0.232E+02 -.273E+03 -.168E+01 -.201E+02 0.275E+03 -.759E+00 -.303E+01 -.119E+01 -.795E-04 0.188E-02 -.889E-03
-.234E+02 -.304E+02 -.363E+03 0.206E+02 0.259E+02 0.361E+03 0.284E+01 0.466E+01 0.244E+01 -.362E-03 -.801E-03 -.900E-03
0.309E+01 0.347E+01 -.336E+03 -.305E+01 -.233E+01 0.337E+03 -.317E-01 -.116E+01 -.660E+00 0.787E-03 -.176E-02 -.658E-03
0.172E+02 0.711E+02 -.286E+03 -.128E+02 -.709E+02 0.287E+03 -.454E+01 -.684E-01 -.654E+00 -.756E-04 -.103E-02 -.831E-03
-.476E+02 -.614E+02 -.262E+03 0.478E+02 0.582E+02 0.263E+03 -.313E+00 0.308E+01 -.984E+00 0.189E-02 0.207E-03 0.445E-03
-.483E+02 -.696E+01 -.269E+03 0.453E+02 0.641E+01 0.272E+03 0.330E+01 0.755E+00 -.296E+01 0.101E-03 0.278E-03 0.229E-02
-.319E+02 0.423E+02 -.282E+03 0.276E+02 -.452E+02 0.282E+03 0.431E+01 0.307E+01 0.385E+00 0.656E-04 -.107E-02 -.248E-03
0.303E+02 0.152E+02 -.228E+03 -.322E+02 -.140E+02 0.222E+03 0.204E+01 -.104E+01 0.558E+01 -.570E-03 -.152E-02 0.584E-03
0.243E+02 -.351E+02 -.384E+03 -.227E+02 0.390E+02 0.381E+03 -.178E+01 -.437E+01 0.346E+01 -.153E-03 0.194E-03 0.495E-03
0.200E+02 0.640E+01 -.206E+03 -.224E+02 -.431E+01 0.208E+03 0.245E+01 -.201E+01 -.283E+01 0.121E-02 0.133E-02 0.120E-02
-.195E+01 -.219E+02 -.232E+03 0.353E+01 0.232E+02 0.236E+03 -.134E+01 -.130E+01 -.340E+01 -.496E-04 0.159E-02 -.679E-03
-.326E+02 -.217E+02 -.365E+03 0.346E+02 0.181E+02 0.366E+03 -.191E+01 0.347E+01 -.514E+00 0.521E-03 0.998E-03 -.926E-03
0.137E+02 0.148E+02 -.250E+03 -.142E+02 -.129E+02 0.251E+03 0.426E+00 -.174E+01 -.481E+00 -.549E-03 0.102E-03 -.506E-03
0.162E+02 0.225E+02 -.412E+03 -.168E+02 -.176E+02 0.409E+03 0.634E+00 -.477E+01 0.310E+01 0.599E-03 -.849E-03 -.125E-04
-.339E+02 -.270E+02 -.340E+03 0.341E+02 0.235E+02 0.341E+03 -.881E-01 0.358E+01 -.818E+00 0.123E-03 0.550E-03 -.680E-03
0.448E+02 0.510E+02 -.322E+03 -.408E+02 -.520E+02 0.323E+03 -.414E+01 0.115E+01 -.468E+00 -.447E-03 -.181E-02 -.142E-02
-.213E+02 0.396E+02 -.329E+03 0.197E+02 -.394E+02 0.330E+03 0.145E+01 -.204E+00 -.158E+00 -.124E-02 -.461E-04 0.631E-03
0.156E+02 -.129E+02 -.287E+03 -.191E+02 0.152E+02 0.288E+03 0.369E+01 -.244E+01 -.104E+01 -.403E-03 0.192E-02 0.323E-03
-.546E+01 0.107E+01 -.273E+03 0.548E+01 -.110E+01 0.273E+03 -.184E-01 0.224E-01 -.146E+00 0.875E-04 0.138E-03 -.636E-03
0.139E+03 -.697E+01 -.564E+03 -.138E+03 0.692E+01 0.564E+03 -.124E+00 0.277E+00 -.293E+00 0.241E-02 0.493E-03 0.728E-03
-.212E+02 -.760E+02 -.553E+03 0.209E+02 0.785E+02 0.559E+03 -.108E+00 -.264E+01 -.568E+01 0.344E-02 0.313E-02 0.240E-02
-.904E+02 0.474E+02 -.578E+03 0.908E+02 -.482E+02 0.578E+03 -.212E-01 0.364E+00 0.434E+00 0.130E-02 0.457E-03 0.141E-02
0.435E+02 -.297E+02 -.697E+02 -.481E+02 0.327E+02 0.699E+02 0.459E+01 -.300E+01 -.137E+00 0.166E-03 0.454E-04 -.118E-03
0.975E+01 0.510E+02 -.795E+02 -.109E+02 -.561E+02 0.812E+02 0.111E+01 0.512E+01 -.169E+01 0.163E-04 -.756E-05 -.163E-03
-.219E+02 0.176E+01 -.335E+02 0.239E+02 -.190E+01 0.284E+02 -.197E+01 0.141E+00 0.510E+01 -.432E-04 0.630E-04 -.147E-03
0.398E+02 0.625E+02 -.129E+03 -.414E+02 -.678E+02 0.128E+03 0.154E+01 0.520E+01 0.826E+00 0.409E-03 -.306E-03 0.998E-04
0.530E+02 -.379E+02 -.110E+03 -.562E+02 0.410E+02 0.107E+03 0.325E+01 -.306E+01 0.301E+01 0.565E-03 0.679E-04 0.884E-04
0.284E+02 -.173E+02 -.182E+03 -.292E+02 0.188E+02 0.188E+03 0.753E+00 -.136E+01 -.549E+01 0.770E-03 0.459E-04 -.168E-03
-.182E+02 -.784E+02 -.130E+03 0.196E+02 0.839E+02 0.130E+03 -.139E+01 -.543E+01 0.274E+00 0.854E-03 0.416E-03 0.317E-03
0.204E+02 0.813E+01 -.128E+03 -.204E+02 -.931E+01 0.129E+03 0.300E+00 0.110E+01 -.155E+01 -.163E-05 -.186E-03 -.257E-03
-.371E+02 -.220E+02 -.907E+02 0.409E+02 0.243E+02 0.940E+02 -.374E+01 -.225E+01 -.335E+01 -.649E-04 0.556E-04 -.160E-03
-.216E+02 -.355E+02 -.171E+03 0.224E+02 0.391E+02 0.175E+03 -.860E+00 -.350E+01 -.416E+01 0.461E-03 0.368E-03 0.270E-04
0.103E+02 0.608E+02 -.156E+03 -.123E+02 -.651E+02 0.158E+03 0.209E+01 0.438E+01 -.230E+01 0.541E-03 -.225E-03 0.218E-03
-.636E+02 0.199E+02 -.120E+03 0.681E+02 -.211E+02 0.118E+03 -.486E+01 0.134E+01 0.183E+01 0.252E-03 0.108E-03 0.290E-03
-----------------------------------------------------------------------------------------------
-.120E+00 -.239E+02 -.382E+02 0.327E-12 0.206E-12 -.355E-12 -.739E-01 0.240E+02 0.381E+02 0.187E-01 0.235E-01 0.874E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.36418 0.25707 10.79530 0.045873 -1.373709 0.302325
-2.39143 18.28492 10.79530 -0.962455 -0.160229 0.058638
8.90215 15.88120 8.06106 0.024831 -0.066011 0.024708
0.13751 17.08306 8.06106 0.165543 0.194766 0.020822
-0.53805 18.88584 9.42818 0.428363 -0.510670 0.183500
-1.04031 14.67935 10.79530 0.824505 -1.838245 -0.837202
-1.71587 16.48213 6.69394 0.062406 -0.026979 -0.066027
7.72433 13.47749 10.79530 0.747531 0.082788 0.034457
6.54652 11.07378 8.06106 0.249447 -0.012302 -0.034482
10.25328 12.27563 8.06106 0.018141 0.003063 -0.042950
9.57771 14.07842 9.42818 -0.167971 -0.215263 0.433361
9.07546 9.87192 10.79530 -0.121829 0.096759 -1.545306
8.39990 11.67470 6.69394 0.027942 -0.030435 -0.155715
5.36870 8.67006 10.79530 -0.157604 -0.379548 1.477711
4.19088 6.26635 8.06106 -0.203802 -0.172678 0.004590
7.89764 7.46821 8.06106 -0.011755 -0.046428 0.034116
7.22208 9.27099 9.42818 -0.016694 0.145591 0.449445
6.71982 5.06449 10.79530 -0.163675 0.130411 -1.022667
6.04426 6.86728 6.69394 -0.038568 0.003420 -0.052476
3.01306 3.86264 10.79530 -0.530962 1.584948 1.053021
1.83524 1.45892 8.06106 -0.195660 -0.154498 0.132249
5.54200 2.66078 8.06106 0.140713 0.145783 0.029877
4.86644 4.46357 9.42818 0.294699 -0.184441 -0.074399
3.68862 2.05985 6.69394 0.059562 -0.086752 -0.121443
3.84427 18.28492 8.06106 0.168261 0.000196 0.015798
6.21756 0.85800 9.42818 -0.372907 0.719170 0.502151
10.59988 0.25707 8.06106 -0.090683 -0.014257 -0.093665
6.37321 17.08306 10.79530 0.285431 0.568638 -0.681130
5.69765 18.88584 6.69394 0.020696 -0.000206 -0.113693
2.66645 15.88120 10.79530 1.320039 1.323891 -0.011962
1.99089 17.68399 6.69394 -0.023477 0.025715 -0.190749
1.48863 13.47749 8.06106 0.207851 -0.208554 -0.051622
0.81307 15.28027 9.42818 -0.466697 0.356775 0.590280
5.19539 14.67935 8.06106 0.109312 -0.000428 -0.006699
4.51983 16.48213 9.42818 -0.304533 -0.159448 0.046066
4.01758 12.27563 10.79530 -0.173872 -0.377368 0.426118
3.34201 14.07842 6.69394 -0.017834 0.042269 -0.145424
0.31082 11.07378 10.79530 -0.596589 1.499150 1.460333
-0.36475 12.87656 6.69394 -0.011196 0.179368 -0.044525
-0.86700 8.67006 8.06106 -0.196073 -0.104697 -0.019651
-1.54256 10.47285 9.42818 -0.114496 -0.036066 0.480260
2.83976 9.87192 8.06106 0.098253 0.183653 0.022513
2.16420 11.67470 9.42818 0.325701 -0.594753 -0.346745
1.66194 7.46821 10.79530 0.553321 -2.627085 -0.619903
0.98638 9.27099 6.69394 0.036307 -0.070546 -0.022348
10.42658 6.26635 10.79530 0.052752 -1.149354 -0.164867
9.75102 8.06914 6.69394 -0.015204 0.047111 -0.120592
9.24876 3.86264 8.06106 -0.000968 0.136771 0.027927
8.57320 5.66542 9.42818 -0.043288 0.064618 0.547257
0.48412 5.06449 8.06106 -0.071615 -0.094211 0.084139
-0.19144 6.86728 9.42818 -0.300751 0.597723 0.488153
11.77770 2.66078 10.79530 -0.522306 0.528463 -0.770085
11.10214 4.46357 6.69394 0.021356 -0.087947 -0.139959
8.07094 1.45892 10.79530 1.184192 -0.246758 -0.575625
7.39538 3.26171 6.69394 -0.051032 0.090900 -0.194531
9.92432 2.05985 9.42818 -0.059067 -0.438706 0.202968
-0.01814 0.85800 6.69394 -0.024097 0.034113 -0.086344
8.22659 17.68399 9.42818 -0.077873 0.435671 0.196329
7.04877 15.28027 6.69394 -0.024319 -0.017036 -0.119450
5.87095 12.87656 9.42818 -0.648066 0.933221 0.085099
4.69314 10.47285 6.69394 0.014113 0.049957 -0.069171
3.51532 8.06914 9.42818 0.116257 -0.039923 0.001364
2.33750 5.66542 6.69394 -0.014292 0.054411 -0.153399
1.15968 3.26171 9.42818 0.269782 0.154160 -0.074691
6.79115 16.78169 12.42596 0.001436 0.004774 0.080950
8.10472 19.09335 14.11615 -0.183385 -0.129417 -0.178052
8.58034 2.29617 12.22652 0.213006 -0.031548 0.037969
10.87275 4.62031 11.51899 -0.018627 0.076934 -0.070281
11.40519 2.33706 12.44994 -0.139415 0.007233 0.288508
8.13352 7.43711 14.19960 0.107827 -0.088090 -0.011929
9.33995 9.61334 12.40203 -0.088060 -0.169846 0.051064
10.26002 6.86777 12.42881 0.145756 0.024141 -0.072640
7.70263 12.04831 11.84162 -0.079122 0.092904 0.110685
8.60386 14.19313 12.45406 0.095642 -0.068576 0.061591
10.02443 11.85573 14.05145 -0.118302 0.218004 -0.257912
9.61867 17.23981 12.09292 -0.070985 0.028293 -0.005784
3.17472 13.30421 11.97415 0.097609 -0.062466 -0.027196
3.74492 15.86455 12.19909 -0.091628 0.278504 -0.072109
5.53777 13.69459 13.58594 -0.097040 -0.002447 -0.148571
2.11889 18.20938 11.72034 -0.221356 0.118799 -0.249704
6.36944 1.37685 13.45566 -0.159914 0.080088 -0.091485
4.95958 18.45913 12.20826 0.197371 0.077789 0.076647
4.10590 4.23551 12.39111 0.007942 0.286057 -0.024014
6.22337 6.36823 11.75399 -0.107870 0.032605 -0.186986
6.71983 4.01263 12.12036 0.036424 0.107970 0.073472
4.15368 8.96550 12.14411 -0.230382 0.056033 0.071307
4.94578 11.37564 11.92856 -0.196090 0.001870 0.089397
6.45993 8.78739 12.37692 0.024916 -0.093258 -0.041955
0.09630 5.81115 13.93663 -0.030938 0.030326 -0.178087
1.65020 7.79719 12.51362 -0.256851 0.015124 -0.132549
-0.39436 10.50434 12.43296 0.095523 -0.008906 -0.092540
0.11783 12.87434 11.35789 -0.026243 -0.033459 -0.158986
2.00368 10.78471 12.10935 -0.174479 -0.178796 -0.084205
-1.27066 15.07911 12.46106 0.114985 0.027163 0.125280
-0.09715 17.41790 13.70671 -0.176989 -0.109089 0.026881
1.42661 14.74674 13.35346 0.195214 0.178417 0.244201
0.57566 0.52393 11.70008 -0.032676 0.040809 0.122323
2.17837 2.97250 12.10675 -0.138064 0.231072 -0.118394
3.57593 0.66906 12.33776 0.079257 -0.051589 0.043888
2.03591 5.74059 11.33870 -0.013171 -0.193946 -0.029937
4.55293 9.17096 14.77318 0.132363 0.233595 -0.141384
9.92275 3.39460 12.72360 -0.105144 -0.121136 0.181044
9.55262 8.15541 13.58191 0.102596 -0.224470 0.004941
8.76084 12.58525 13.20606 -0.000854 -0.039642 0.129396
8.14973 17.47154 13.57723 -0.064386 -0.127526 -0.082497
4.08384 14.41381 13.09154 -0.287135 0.007017 0.096879
5.11365 16.97056 13.29057 -0.137310 -0.048095 0.070225
3.47209 18.96969 12.97565 -0.163128 0.144731 0.074871
7.22254 2.84222 13.39711 0.028995 0.183585 0.035612
5.48961 5.05248 13.16924 0.017478 -0.014146 0.032857
6.67528 7.24558 13.33439 -0.055158 0.108253 -0.192297
5.32395 9.82224 13.31288 -0.041963 -0.125273 0.113312
6.11622 12.13884 13.08093 0.233722 0.196880 0.024397
1.57517 6.00654 13.09481 0.008260 0.224109 -0.013592
2.56277 9.27066 12.81599 0.116618 0.099402 0.103195
0.92796 11.08947 13.64019 -0.190410 -0.463073 0.014421
1.41786 13.19420 12.58308 0.073664 0.079273 -0.267742
0.19730 15.88385 13.09109 0.248904 -0.048394 0.192703
1.16915 18.56942 13.52499 0.065531 -0.145435 -0.033470
1.97246 1.30223 12.62764 -0.071761 0.165572 0.075537
2.85919 3.84023 13.63282 0.061077 0.149866 0.027373
12.19896 1.02515 13.45294 0.103664 0.046856 -0.143727
11.00553 5.45631 13.38087 -0.099443 0.133477 0.055976
10.69021 10.31890 13.55895 -0.155989 0.043026 -0.017322
9.51574 15.64162 12.97073 0.213475 -0.115100 -0.071700
6.60681 9.21539 22.52727 0.000693 -0.000156 -0.003469
3.06461 9.55694 16.59351 0.149350 0.221041 -0.559442
4.51522 9.71385 16.13330 -0.424701 -0.153087 0.055221
5.45271 9.05404 17.15306 0.332495 -0.415973 -0.212288
5.68854 9.81553 22.55187 0.007716 -0.004844 -0.001859
6.38511 8.19441 22.86184 0.002728 0.004684 -0.003047
7.00116 9.18778 21.50342 -0.002217 -0.000616 0.005354
2.76023 8.51216 16.43067 -0.016135 -0.019981 0.144959
2.40655 10.18929 15.97454 0.033621 -0.029698 0.297236
2.93411 9.81868 17.64011 -0.031793 0.097016 0.380151
4.78386 10.78260 16.06888 0.001567 0.035435 -0.025390
1.54856 9.61850 14.23517 0.350182 -0.084103 0.054387
7.35328 9.66392 23.19426 -0.000669 -0.001855 -0.002895
5.61156 9.76507 17.97554 0.008066 0.086697 0.034259
5.00813 8.14965 17.61538 0.094715 0.097666 -0.314083
6.45696 8.78657 16.75841 -0.381577 0.143002 -0.035025
-----------------------------------------------------------------------------------
total drift: -0.175363 0.067597 0.081588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -785.6032091186 eV
energy without entropy= -785.6893383117 energy(sigma->0) = -785.63191885
d Force = 0.1551102E+00[ 0.763E-01, 0.234E+00] d Energy = 0.1551243E+00-0.140E-04
d Force =-0.3102582E+02[-0.303E+02,-0.318E+02] d Ewald =-0.3102604E+02 0.224E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.155124 1 .order -0.155110 -0.233885 -0.076336
(g-gl).g = 0.399E+00 g.g = 0.412E+00 gl.gl = 0.413E+00
g(Force) = 0.412E+00 g(Stress)= 0.000E+00 ortho =-0.457E-03
gamma = 0.96546
trial = 0.56888
opt step = 0.84451 (harmonic = 0.84451) maximal distance =0.06947083
next E = -785.621688 (d E = -0.17360)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3304921E-01 (-0.2175842E+01)
number of electron 577.9999707 magnetization
augmentation part 8.5556884 magnetization
free energy = -0.785570155500E+03 energy without entropy= -0.785656418106E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.5568387E-01 (-0.6130268E-01)
number of electron 577.9999707 magnetization
augmentation part 8.5604520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7523
0.7523
free energy = -0.785625839367E+03 energy without entropy= -0.785713438090E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.3094447E-02 (-0.8970915E-03)
number of electron 577.9999707 magnetization
augmentation part 8.5600830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
1.2419 1.2419
free energy = -0.785622744919E+03 energy without entropy= -0.785708942773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) :-0.8630457E-04 (-0.1679587E-02)
number of electron 577.9999707 magnetization
augmentation part 8.5567757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
1.7623 1.0691 0.4393
free energy = -0.785622831224E+03 energy without entropy= -0.785714325896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.1207418E-02 (-0.9529052E-03)
number of electron 577.9999707 magnetization
augmentation part 8.5601511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
1.8267 1.0129 0.3870 0.3870
free energy = -0.785621623806E+03 energy without entropy= -0.785708160790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.2106647E-03 (-0.1079935E-03)
number of electron 577.9999707 magnetization
augmentation part 8.5563928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
1.9503 0.9260 0.7965 0.7965 0.3434
free energy = -0.785621413141E+03 energy without entropy= -0.785708779138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------