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 2023.10.09 16:40:21
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 = 1.22 1.11 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Ge_d 03Jul2007
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 Ge_d 03Jul2007
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-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 10.119 159.560 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 Ge_d 03Jul2007 :
energy of atom 1 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.342 0.081 0.406- 131 2.06 68 2.43 67 2.49 6 2.62
2 0.341 0.040 0.189- 23 2.36 76 2.36 70 2.38 7 2.38
3 0.990 0.974 0.429- 98 1.98 49 2.50 152 2.58 6 2.75
4 0.902 0.852 0.298- 60 2.41 92 2.41 58 2.45 49 2.48
5 0.215 0.922 0.299- 73 2.40 58 2.45 76 2.45 6 2.57
6 0.167 0.009 0.366- 18 2.48 5 2.57 1 2.62 3 2.75
7 0.185 0.009 0.137- 2 2.38 56 2.38
8 0.798 0.700 0.415- 60 2.43 61 2.51 51 2.56 137 2.66
9 0.650 0.611 0.295- 93 2.37 63 2.42 15 2.43 51 2.48
10 0.779 0.728 0.189- 63 2.36 92 2.36 52 2.38 62 2.38
11 0.841 0.540 0.189- 63 2.36 88 2.36 17 2.38 35 2.38
12 0.576 0.544 0.474- 120 1.89 119 1.93 118 2.17
13 0.405 0.360 0.297- 66 2.40 20 2.44 96 2.45 53 2.49
14 0.715 0.418 0.296- 66 2.41 88 2.42 15 2.45 40 2.46
15 0.664 0.512 0.350- 9 2.43 14 2.45 61 2.50 53 2.86
16 0.591 0.295 0.432- 115 1.83 117 1.95 116 2.01 20 2.72 40 2.82
17 0.685 0.509 0.137- 11 2.38 64 2.38
18 0.154 0.100 0.300- 95 2.38 50 2.47 23 2.48 6 2.48
19 0.470 0.173 0.298- 68 2.38 90 2.38 20 2.46 23 2.49
20 0.441 0.269 0.356- 67 2.40 13 2.44 19 2.46 16 2.72
21 0.279 0.228 0.189- 23 2.36 96 2.36 54 2.38 22 2.38
22 0.435 0.259 0.137- 21 2.38 65 2.38
23 0.310 0.134 0.242- 2 2.36 21 2.36 18 2.48 19 2.49
24 0.526 0.981 0.297- 74 2.38 68 2.40 76 2.40 71 2.45
25 0.673 0.897 0.422- 97 1.78 114 1.79 74 2.43 49 2.75
26 0.716 0.915 0.189- 71 2.36 92 2.36 91 2.38 78 2.38
27 0.277 0.718 0.296- 73 2.36 83 2.37 79 2.47 81 2.49
28 0.595 0.796 0.297- 92 2.38 74 2.40 79 2.47 51 2.48
29 0.404 0.853 0.189- 76 2.36 79 2.36 78 2.38 77 2.38
30 0.466 0.665 0.189- 79 2.36 93 2.36 36 2.38 52 2.38
31 0.030 0.476 0.298- 86 2.41 84 2.43 88 2.45 32 2.47
32 0.967 0.569 0.349- 59 2.38 61 2.43 31 2.47
33 0.341 0.542 0.306- 81 2.50 53 2.55 93 2.56 84 2.57
34 0.238 0.445 0.403- 132 2.31 86 2.55 53 2.72
35 0.998 0.572 0.137- 11 2.38 82 2.38
36 0.310 0.634 0.137- 30 2.38 82 2.38
37 0.216 0.415 0.189- 84 2.36 96 2.36 94 2.38 42 2.38
38 0.929 0.327 0.398- 86 2.39 135 2.46 40 2.49 41 2.53
39 0.772 0.231 0.295- 90 2.34 46 2.42 40 2.44 44 2.46
40 0.750 0.325 0.355- 39 2.44 14 2.46 38 2.49 16 2.82
41 0.968 0.204 0.393- 101 1.89 95 2.41 46 2.48 38 2.53
42 0.060 0.384 0.137- 37 2.38 87 2.38
43 0.966 0.165 0.189- 44 2.36 50 2.36 48 2.38 54 2.38
44 0.935 0.259 0.242- 43 2.36 87 2.36 39 2.46 85 2.46
45 0.658 0.097 0.399- 113 1.92 68 2.36 134 2.42 46 2.43
46 0.816 0.135 0.346- 69 2.39 39 2.42 45 2.43 41 2.48
47 0.654 0.103 0.189- 71 2.36 90 2.36 48 2.38 70 2.38
48 0.810 0.134 0.137- 43 2.38 47 2.38
49 0.852 0.937 0.361- 4 2.48 3 2.50 69 2.50 25 2.75
50 0.998 0.072 0.242- 43 2.36 56 2.36 18 2.47 69 2.48
51 0.631 0.704 0.358- 75 2.42 28 2.48 9 2.48 8 2.56
52 0.623 0.697 0.137- 10 2.38 30 2.38
53 0.438 0.460 0.358- 13 2.49 33 2.55 144 2.64 34 2.72 15 2.86
54 0.123 0.197 0.137- 21 2.38 43 2.38
55 0.089 0.789 0.382- 126 1.61 73 2.29 60 2.30
56 0.029 0.978 0.189- 50 2.36 58 2.36 7 2.38 91 2.38
57 0.091 0.790 0.189- 58 2.36 83 2.36 77 2.38 62 2.38
58 0.060 0.884 0.242- 56 2.36 57 2.36 5 2.45 4 2.45
59 0.968 0.664 0.292- 60 2.32 83 2.33 63 2.36 32 2.38
60 0.921 0.749 0.347- 55 2.30 59 2.32 4 2.41 8 2.43
61 0.813 0.574 0.405- 32 2.43 136 2.48 15 2.50 8 2.51
62 0.935 0.759 0.137- 10 2.38 57 2.38
63 0.810 0.634 0.242- 59 2.36 11 2.36 10 2.36 9 2.42
64 0.529 0.478 0.189- 66 2.36 93 2.36 17 2.38 94 2.38
65 0.591 0.290 0.189- 66 2.36 90 2.36 89 2.38 22 2.38
66 0.560 0.384 0.242- 64 2.36 65 2.36 13 2.40 14 2.41
67 0.293 0.200 0.401- 130 1.72 95 2.40 20 2.40 1 2.49
68 0.497 0.077 0.350- 45 2.36 19 2.38 24 2.40 1 2.43
69 0.839 0.033 0.298- 46 2.39 71 2.40 50 2.48 49 2.50
70 0.498 0.072 0.137- 2 2.38 47 2.38
71 0.685 0.009 0.242- 26 2.36 47 2.36 69 2.40 24 2.45
72 0.399 0.821 0.400- 110 1.62 73 2.35 74 2.37 75 2.49
73 0.254 0.819 0.342- 55 2.29 72 2.35 27 2.36 5 2.40
74 0.542 0.884 0.352- 72 2.37 24 2.38 28 2.40 25 2.43
75 0.459 0.705 0.401- 81 2.35 51 2.42 138 2.42 72 2.49
76 0.373 0.947 0.242- 2 2.36 29 2.36 24 2.40 5 2.45
77 0.248 0.822 0.137- 29 2.38 57 2.38
78 0.560 0.884 0.137- 26 2.38 29 2.38
79 0.435 0.759 0.242- 29 2.36 30 2.36 28 2.47 27 2.47
80 0.227 0.617 0.456- 123 1.62 124 1.72 125 1.76 81 2.53
81 0.305 0.635 0.367- 75 2.35 27 2.49 33 2.50 80 2.53
82 0.154 0.603 0.189- 83 2.36 84 2.36 35 2.38 36 2.38
83 0.123 0.697 0.242- 59 2.33 57 2.36 82 2.36 27 2.37
84 0.185 0.509 0.242- 37 2.36 82 2.36 31 2.43 33 2.57
85 0.100 0.292 0.294- 96 2.30 86 2.33 95 2.34 44 2.46
86 0.081 0.383 0.350- 85 2.33 38 2.39 31 2.41 34 2.55
87 0.904 0.353 0.189- 44 2.36 88 2.36 42 2.38 89 2.38
88 0.873 0.447 0.242- 11 2.36 87 2.36 14 2.42 31 2.45
89 0.748 0.322 0.137- 65 2.38 87 2.38
90 0.623 0.197 0.242- 39 2.34 47 2.36 65 2.36 19 2.38
91 0.873 0.947 0.137- 26 2.38 56 2.38
92 0.748 0.822 0.242- 10 2.36 26 2.36 28 2.38 4 2.41
93 0.498 0.572 0.242- 30 2.36 64 2.36 9 2.37 33 2.56
94 0.373 0.447 0.137- 37 2.38 64 2.38
95 0.136 0.202 0.348- 85 2.34 18 2.38 67 2.40 41 2.41
96 0.248 0.322 0.242- 85 2.30 37 2.36 21 2.36 13 2.45
97 0.633 0.819 0.456- 25 1.78 139 1.78
98 0.898 0.036 0.462- 134 1.81 154 1.83 3 1.98
99 0.790 0.122 0.500- 141 1.82 134 1.84 154 1.87
100 0.878 0.268 0.519- 135 1.86 155 1.87 141 1.92
101 0.996 0.174 0.461- 146 1.77 154 1.84 41 1.89
102 0.795 0.423 0.489- 135 1.77 136 1.79 143 1.82
103 0.947 0.536 0.525- 136 1.82 156 1.86 148 1.91
104 0.997 0.394 0.511- 148 1.87 155 1.89 135 1.94
105 0.813 0.642 0.541- 145 1.82 156 1.83 137 1.94
106 0.913 0.817 0.528- 157 1.71 137 1.74
107 0.002 0.701 0.519- 150 1.75 156 1.80 137 2.15
108 0.030 0.956 0.556- 157 1.71 152 1.71
109 0.459 0.743 0.524- 138 1.79 149 1.81 139 2.02
110 0.368 0.857 0.453- 72 1.62 140 1.76
111 0.703 0.741 0.534- 145 1.78 139 1.82 137 1.92
112 0.409 0.948 0.539- 140 1.73 151 1.74
113 0.643 0.172 0.445- 142 1.85 45 1.92 141 1.93
114 0.687 0.958 0.474- 134 1.73 25 1.79
115 0.484 0.242 0.470- 142 1.75 16 1.83
116 0.558 0.383 0.465- 144 1.81 143 1.83 16 2.01
117 0.710 0.294 0.481- 141 1.86 16 1.95 135 2.00
118 0.433 0.480 0.504- 147 1.79 144 1.81 12 2.17
119 0.562 0.619 0.521- 138 1.81 145 1.86 12 1.93
120 0.676 0.506 0.516- 136 1.88 143 1.89 12 1.89
121 0.125 0.267 0.520- 153 1.84 155 1.84 146 1.84
122 0.190 0.480 0.540- 147 1.71 148 1.76
123 0.123 0.558 0.466- 80 1.62 148 1.87
124 0.221 0.694 0.488- 80 1.72 150 1.87 149 1.97
125 0.336 0.600 0.495- 80 1.76 147 1.84 138 1.90
126 0.094 0.799 0.443- 55 1.61 150 1.73
127 0.235 0.972 0.498- 152 1.77 140 1.88 151 1.91
128 0.232 0.812 0.531- 149 1.84 150 1.86 140 1.86
129 0.111 0.092 0.506- 146 1.76 152 1.78 154 2.27
130 0.254 0.217 0.463- 67 1.72 146 1.80 153 1.88
131 0.416 0.087 0.477- 142 1.82 151 1.88 1 2.06
132 0.302 0.364 0.456- 144 1.76 153 1.77 34 2.31
133 0.363 0.552 0.598- 215 0.99 169 1.54 147 1.92
134 0.755 0.041 0.463- 114 1.73 98 1.81 99 1.84 45 2.42 154 2.66
135 0.860 0.349 0.484- 102 1.77 100 1.86 104 1.94 117 2.00 38 2.46 155 2.67
136 0.819 0.516 0.490- 102 1.79 103 1.82 120 1.88 61 2.48 143 2.75
137 0.848 0.735 0.512- 106 1.74 111 1.92 105 1.94 107 2.15 8 2.66 145 2.74
138 0.465 0.665 0.489- 109 1.79 119 1.81 125 1.90 75 2.42
139 0.608 0.801 0.523- 97 1.78 111 1.82 158 1.95 109 2.02
140 0.309 0.895 0.505- 112 1.73 110 1.76 128 1.86 127 1.88 151 2.60
141 0.751 0.208 0.496- 99 1.82 117 1.86 100 1.92 113 1.93
142 0.521 0.162 0.487- 115 1.75 131 1.82 113 1.85 159 2.02
143 0.659 0.408 0.516- 102 1.82 116 1.83 120 1.89 160 1.96 136 2.75
144 0.432 0.415 0.454- 132 1.76 118 1.81 116 1.81 53 2.64
145 0.678 0.656 0.562- 111 1.78 105 1.82 119 1.86 161 1.95 137 2.74
146 0.125 0.181 0.490- 129 1.76 101 1.77 130 1.80 121 1.84 154 2.61 153 2.68
147 0.322 0.517 0.531- 122 1.71 118 1.79 125 1.84 133 1.92
148 0.065 0.487 0.511- 122 1.76 123 1.87 104 1.87 103 1.91
149 0.318 0.744 0.540- 109 1.81 128 1.84 162 1.97 124 1.97 150 2.73
150 0.120 0.754 0.498- 126 1.73 107 1.75 128 1.86 124 1.87 149 2.73
151 0.359 0.026 0.529- 112 1.74 131 1.88 127 1.91 163 1.97 140 2.60
152 0.110 0.001 0.510- 108 1.71 127 1.77 129 1.78 3 2.58
153 0.267 0.298 0.503- 132 1.77 121 1.84 130 1.88 164 1.95 146 2.68
154 0.934 0.108 0.507- 98 1.83 101 1.84 99 1.87 165 1.98 129 2.27 146 2.61 134 2.66
155 0.013 0.310 0.544- 121 1.84 100 1.87 104 1.89 166 1.96 135 2.67
156 0.949 0.624 0.554- 107 1.80 105 1.83 103 1.86 167 1.96
157 0.945 0.882 0.573- 108 1.71 106 1.71 168 1.95
158 0.606 0.867 0.579- 173 1.10 175 1.10 174 1.10 139 1.95
159 0.595 0.165 0.557- 178 1.10 177 1.10 176 1.12 142 2.02
160 0.651 0.373 0.587- 180 1.10 181 1.10 179 1.10 143 1.96
161 0.657 0.649 0.636- 184 1.10 183 1.10 182 1.10 145 1.95
162 0.289 0.704 0.609- 186 1.10 185 1.10 187 1.10 149 1.97
163 0.326 0.080 0.589- 188 1.10 190 1.10 189 1.10 151 1.97
164 0.351 0.302 0.566- 193 1.10 191 1.10 192 1.10 153 1.95
165 0.955 0.121 0.582- 195 1.10 194 1.10 196 1.10 154 1.98
166 0.015 0.317 0.619- 199 1.10 198 1.10 197 1.10 155 1.96
167 0.993 0.619 0.627- 200 1.10 202 1.10 201 1.10 156 1.96
168 0.895 0.871 0.644- 204 1.10 203 1.10 205 1.10 157 1.95
169 0.363 0.513 0.650- 170 1.52 172 1.52 171 1.52 133 1.54
170 0.454 0.470 0.644- 206 1.10 207 1.10 208 1.10 169 1.52
171 0.385 0.568 0.692- 211 1.10 209 1.10 210 1.10 169 1.52
172 0.253 0.468 0.657- 214 1.10 212 1.10 213 1.10 169 1.52
173 0.545 0.902 0.573- 158 1.10
174 0.588 0.840 0.616- 158 1.10
175 0.686 0.900 0.583- 158 1.10
176 0.673 0.198 0.568- 159 1.12
177 0.539 0.187 0.582- 159 1.10
178 0.604 0.113 0.571- 159 1.10
179 0.714 0.406 0.610- 160 1.10
180 0.574 0.373 0.607- 160 1.10
181 0.669 0.320 0.589- 160 1.10
182 0.728 0.681 0.655- 161 1.10
183 0.586 0.672 0.648- 161 1.10
184 0.650 0.597 0.652- 161 1.10
185 0.365 0.693 0.627- 162 1.10
186 0.259 0.742 0.635- 162 1.10
187 0.226 0.658 0.610- 162 1.10
188 0.312 0.134 0.581- 163 1.10
189 0.252 0.054 0.609- 163 1.10
190 0.392 0.084 0.617- 163 1.10
191 0.316 0.333 0.596- 164 1.10
192 0.345 0.249 0.582- 164 1.10
193 0.437 0.322 0.562- 164 1.10
194 0.031 0.153 0.594- 165 1.10
195 0.888 0.141 0.600- 165 1.10
196 0.959 0.069 0.598- 165 1.10
197 0.947 0.342 0.633- 166 1.10
198 0.007 0.266 0.638- 166 1.10
199 0.090 0.348 0.634- 166 1.10
200 0.014 0.670 0.645- 167 1.10
201 0.926 0.590 0.649- 167 1.10
202 0.063 0.591 0.632- 167 1.10
203 0.889 0.922 0.662- 168 1.10
204 0.816 0.838 0.647- 168 1.10
205 0.954 0.847 0.667- 168 1.10
206 0.532 0.503 0.637- 170 1.10
207 0.438 0.433 0.612- 170 1.10
208 0.460 0.440 0.680- 170 1.10
209 0.389 0.541 0.729- 171 1.10
210 0.320 0.600 0.694- 171 1.10
211 0.464 0.602 0.686- 171 1.10
212 0.188 0.500 0.660- 172 1.10
213 0.254 0.438 0.693- 172 1.10
214 0.233 0.431 0.625- 172 1.10
215 0.337 0.596 0.605- 133 0.99
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.0847699537
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -26.0000000000)
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 : 6235.3546
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 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
position of ions in fractional coordinates (direct lattice)
0.341780580 0.081078090 0.405949180
0.341491960 0.040451120 0.189168390
0.990283250 0.973892980 0.428918470
0.902342050 0.851517610 0.297827110
0.214659210 0.921624150 0.298659570
0.166816010 0.008620940 0.365749910
0.185241960 0.009201120 0.136586820
0.797526720 0.700201890 0.414505630
0.649629880 0.610582560 0.294913520
0.778991960 0.727951120 0.189168390
0.841491960 0.540451120 0.189168390
0.576284820 0.544254110 0.473663040
0.405020350 0.359963870 0.297122440
0.714966000 0.418435290 0.296495710
0.663992140 0.511910140 0.350086310
0.591423940 0.295131020 0.432226600
0.685241960 0.509201120 0.136586820
0.153930010 0.099991780 0.300324660
0.470008770 0.173323680 0.297715950
0.441135680 0.268524510 0.355973810
0.278991960 0.227951120 0.189168390
0.435241960 0.259201120 0.136586820
0.310241960 0.134201120 0.241749970
0.525863740 0.980746950 0.297275280
0.672807080 0.897171350 0.421649380
0.716491960 0.915451120 0.189168390
0.276579170 0.717742320 0.296485830
0.594690350 0.795863090 0.297085750
0.403991960 0.852951120 0.189168390
0.466491960 0.665451120 0.189168390
0.030363760 0.475954710 0.298265920
0.967060940 0.569148800 0.349294780
0.341255600 0.542372320 0.305829220
0.238149850 0.444518570 0.403452070
0.997741960 0.571701120 0.136586820
0.310241960 0.634201120 0.136586820
0.216491960 0.415451120 0.189168390
0.929137030 0.327273090 0.398005410
0.772199080 0.231069790 0.295497600
0.750124660 0.324984720 0.354786810
0.967777620 0.203901850 0.393366500
0.060241960 0.384201120 0.136586820
0.966491960 0.165451120 0.189168390
0.935241960 0.259201120 0.241749970
0.657597390 0.097024190 0.399358430
0.815678870 0.134537120 0.345604570
0.653991960 0.102951120 0.189168390
0.810241960 0.134201120 0.136586820
0.852294560 0.936949840 0.360784650
0.997741960 0.071701120 0.241749970
0.630517060 0.704018020 0.357662080
0.622741960 0.696701120 0.136586820
0.437613160 0.459678070 0.358266600
0.122741960 0.196701120 0.136586820
0.089247560 0.788929500 0.381996570
0.028991960 0.977951120 0.189168390
0.091491960 0.790451120 0.189168390
0.060241960 0.884201120 0.241749970
0.967876710 0.664425650 0.291964860
0.921410320 0.749090230 0.347039340
0.812551640 0.573547020 0.405280120
0.935241960 0.759201120 0.136586820
0.810241960 0.634201120 0.241749970
0.528991960 0.477951120 0.189168390
0.591491960 0.290451120 0.189168390
0.560241960 0.384201120 0.241749970
0.293350990 0.200453330 0.401280890
0.496682220 0.077279270 0.349997880
0.838910360 0.032899660 0.298099730
0.497741960 0.071701120 0.136586820
0.685241960 0.009201120 0.241749970
0.398585590 0.820819260 0.399895990
0.253577050 0.819350200 0.342166330
0.541739070 0.884230970 0.351633600
0.459222700 0.705139800 0.400958520
0.372741960 0.946701120 0.241749970
0.247741960 0.821701120 0.136586820
0.560241960 0.884201120 0.136586820
0.435241960 0.759201120 0.241749970
0.227109760 0.617237120 0.456403280
0.304983420 0.635477360 0.366500480
0.153991960 0.602951120 0.189168390
0.122741960 0.696701120 0.241749970
0.185241960 0.509201120 0.241749970
0.099803160 0.291641940 0.294325730
0.080905070 0.383343130 0.349711100
0.903991960 0.352951120 0.189168390
0.872741960 0.446701120 0.241749970
0.747741960 0.321701120 0.136586820
0.622741960 0.196701120 0.241749970
0.872741960 0.946701120 0.136586820
0.747741960 0.821701120 0.241749970
0.497741960 0.571701120 0.241749970
0.372741960 0.446701120 0.136586820
0.136441020 0.201693080 0.348257040
0.247741960 0.321701120 0.241749970
0.633482320 0.818729600 0.456472250
0.898391100 0.035756430 0.461878590
0.790079640 0.122003940 0.500369820
0.877836210 0.268255350 0.519105860
0.996030810 0.173814170 0.460561760
0.794811620 0.423239370 0.489258280
0.946626370 0.536263930 0.525156910
0.997378650 0.394037940 0.511144310
0.812736480 0.642323300 0.540545290
0.913428620 0.817337840 0.528336490
0.002452950 0.700822670 0.519070070
0.030323500 0.956099360 0.556033150
0.458635150 0.742655950 0.524474560
0.368021410 0.856755400 0.453094350
0.702508940 0.740548800 0.533943250
0.408873090 0.948149850 0.538924640
0.642721650 0.172220000 0.445243510
0.686724360 0.957668240 0.473839450
0.484420590 0.242436100 0.469537230
0.558102770 0.382796120 0.465481070
0.710352400 0.294123160 0.480539320
0.432512100 0.480005830 0.504024190
0.562094250 0.618873660 0.520504750
0.675801150 0.506339610 0.515911660
0.124889440 0.267257370 0.519809900
0.189803000 0.479655540 0.539636820
0.122896660 0.557678960 0.465740930
0.220932570 0.694246900 0.487830280
0.336074860 0.599609490 0.494815400
0.093718160 0.798938470 0.443280410
0.235281780 0.971565090 0.497738410
0.232379160 0.812432150 0.530834540
0.110556660 0.092182490 0.505742670
0.253660890 0.216689830 0.462677640
0.415823560 0.087456690 0.476873640
0.301908100 0.364178460 0.456193620
0.362638050 0.551872080 0.598250120
0.754980620 0.040738160 0.463409980
0.859770270 0.348830890 0.484015450
0.818665940 0.516290220 0.490198140
0.847646970 0.735053770 0.511519670
0.465443820 0.664812070 0.488710450
0.607883670 0.801138320 0.522938260
0.308725630 0.895065320 0.504864680
0.750877260 0.208193530 0.495589340
0.521222220 0.162390270 0.487148200
0.658804400 0.408169820 0.516167780
0.431729720 0.415010330 0.454362290
0.678440860 0.655863570 0.561829160
0.124849830 0.181136130 0.490299530
0.322315020 0.517203070 0.530764300
0.064616050 0.487094010 0.511045020
0.317568850 0.744430880 0.540080060
0.120204150 0.754475230 0.498269550
0.358674120 0.025853780 0.529043390
0.109671120 0.000581600 0.509527500
0.267235080 0.298336260 0.502646120
0.934047300 0.107860100 0.506941810
0.012865680 0.309625300 0.544276210
0.948861370 0.623812540 0.554415300
0.944944250 0.882112220 0.572630540
0.605808550 0.867094320 0.579070160
0.595148290 0.164741160 0.556561180
0.651156150 0.373210610 0.586865670
0.657064100 0.649252990 0.636188150
0.289340440 0.704111360 0.609116130
0.325594910 0.080447030 0.589207830
0.350538720 0.301977810 0.566369810
0.955339560 0.120551340 0.581885680
0.015098740 0.317106560 0.619293700
0.992737350 0.618667560 0.626611530
0.895247230 0.871066960 0.643823510
0.362978240 0.512709390 0.649666950
0.453945800 0.469937620 0.644173120
0.385499210 0.567698370 0.691509410
0.252740660 0.468014900 0.657122900
0.545361790 0.901831870 0.572695930
0.588410140 0.840177820 0.616179430
0.685700240 0.900112780 0.582881400
0.673295710 0.197768050 0.567974950
0.538702760 0.186990460 0.582077440
0.603534300 0.112788510 0.571130610
0.713826890 0.406224200 0.609694720
0.573647030 0.373446550 0.606753040
0.669156070 0.319760040 0.589133280
0.728020750 0.680607600 0.654650320
0.585700130 0.672019130 0.648449970
0.649967130 0.596639380 0.652483510
0.364595580 0.692702700 0.627222420
0.259462230 0.741954430 0.634832390
0.225999430 0.657692220 0.610426610
0.311648470 0.133725200 0.580813570
0.252430400 0.054067370 0.609092320
0.392086260 0.083906840 0.617473680
0.315575680 0.332716160 0.595759680
0.344896200 0.249036880 0.582322240
0.437233770 0.322251280 0.562230420
0.031323860 0.153163290 0.594119210
0.887598120 0.141428990 0.600129730
0.958942050 0.068800810 0.598481690
0.946920780 0.341890370 0.633187310
0.007445890 0.265575130 0.637609950
0.090128210 0.348058880 0.634105770
0.013652310 0.670145300 0.644742960
0.925637300 0.589559860 0.649161620
0.062624980 0.591039220 0.631988010
0.888831260 0.921573300 0.661566650
0.815912490 0.837580350 0.647008970
0.953633430 0.847308640 0.667121790
0.532025560 0.503203080 0.637221980
0.437767800 0.432517940 0.612482120
0.460294290 0.440238070 0.679696730
0.388604390 0.541249560 0.728712020
0.320200990 0.599560080 0.694001810
0.463596830 0.601514260 0.685798480
0.187680780 0.499895850 0.660233750
0.254344090 0.438323950 0.693031710
0.232639360 0.431452970 0.625231630
0.337102870 0.596340450 0.605242160
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
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.038461538 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.038461538
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 792
number of dos NEDOS = 301 number of ions NIONS = 215
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 786432
max r-space proj IRMAX = 2031 max aug-charges IRDMAX= 5108
dimension x,y,z NGX = 64 NGY = 96 NGZ = 128
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 256
support grid NGXF= 128 NGYF= 192 NGZF= 256
ions per type = 54 42 37 24 15 43
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.37 a.u.
SYSTEM = No title
POSCAR = No title
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 42.40*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 72.61 28.09 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 14.00 4.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.22 1.11 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1321.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.32E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 29.00 195.71
Fermi-wavevector in a.u.,A,eV,Ry = 0.975938 1.844255 12.958926 0.952454
Thomas-Fermi vector in A = 2.106517
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 131
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 : 6235.35
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 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.34178058 0.08107809 0.40594918
0.34149196 0.04045112 0.18916839
0.99028325 0.97389298 0.42891847
0.90234205 0.85151761 0.29782711
0.21465921 0.92162415 0.29865957
0.16681601 0.00862094 0.36574991
0.18524196 0.00920112 0.13658682
0.79752672 0.70020189 0.41450563
0.64962988 0.61058256 0.29491352
0.77899196 0.72795112 0.18916839
0.84149196 0.54045112 0.18916839
0.57628482 0.54425411 0.47366304
0.40502035 0.35996387 0.29712244
0.71496600 0.41843529 0.29649571
0.66399214 0.51191014 0.35008631
0.59142394 0.29513102 0.43222660
0.68524196 0.50920112 0.13658682
0.15393001 0.09999178 0.30032466
0.47000877 0.17332368 0.29771595
0.44113568 0.26852451 0.35597381
0.27899196 0.22795112 0.18916839
0.43524196 0.25920112 0.13658682
0.31024196 0.13420112 0.24174997
0.52586374 0.98074695 0.29727528
0.67280708 0.89717135 0.42164938
0.71649196 0.91545112 0.18916839
0.27657917 0.71774232 0.29648583
0.59469035 0.79586309 0.29708575
0.40399196 0.85295112 0.18916839
0.46649196 0.66545112 0.18916839
0.03036376 0.47595471 0.29826592
0.96706094 0.56914880 0.34929478
0.34125560 0.54237232 0.30582922
0.23814985 0.44451857 0.40345207
0.99774196 0.57170112 0.13658682
0.31024196 0.63420112 0.13658682
0.21649196 0.41545112 0.18916839
0.92913703 0.32727309 0.39800541
0.77219908 0.23106979 0.29549760
0.75012466 0.32498472 0.35478681
0.96777762 0.20390185 0.39336650
0.06024196 0.38420112 0.13658682
0.96649196 0.16545112 0.18916839
0.93524196 0.25920112 0.24174997
0.65759739 0.09702419 0.39935843
0.81567887 0.13453712 0.34560457
0.65399196 0.10295112 0.18916839
0.81024196 0.13420112 0.13658682
0.85229456 0.93694984 0.36078465
0.99774196 0.07170112 0.24174997
0.63051706 0.70401802 0.35766208
0.62274196 0.69670112 0.13658682
0.43761316 0.45967807 0.35826660
0.12274196 0.19670112 0.13658682
0.08924756 0.78892950 0.38199657
0.02899196 0.97795112 0.18916839
0.09149196 0.79045112 0.18916839
0.06024196 0.88420112 0.24174997
0.96787671 0.66442565 0.29196486
0.92141032 0.74909023 0.34703934
0.81255164 0.57354702 0.40528012
0.93524196 0.75920112 0.13658682
0.81024196 0.63420112 0.24174997
0.52899196 0.47795112 0.18916839
0.59149196 0.29045112 0.18916839
0.56024196 0.38420112 0.24174997
0.29335099 0.20045333 0.40128089
0.49668222 0.07727927 0.34999788
0.83891036 0.03289966 0.29809973
0.49774196 0.07170112 0.13658682
0.68524196 0.00920112 0.24174997
0.39858559 0.82081926 0.39989599
0.25357705 0.81935020 0.34216633
0.54173907 0.88423097 0.35163360
0.45922270 0.70513980 0.40095852
0.37274196 0.94670112 0.24174997
0.24774196 0.82170112 0.13658682
0.56024196 0.88420112 0.13658682
0.43524196 0.75920112 0.24174997
0.22710976 0.61723712 0.45640328
0.30498342 0.63547736 0.36650048
0.15399196 0.60295112 0.18916839
0.12274196 0.69670112 0.24174997
0.18524196 0.50920112 0.24174997
0.09980316 0.29164194 0.29432573
0.08090507 0.38334313 0.34971110
0.90399196 0.35295112 0.18916839
0.87274196 0.44670112 0.24174997
0.74774196 0.32170112 0.13658682
0.62274196 0.19670112 0.24174997
0.87274196 0.94670112 0.13658682
0.74774196 0.82170112 0.24174997
0.49774196 0.57170112 0.24174997
0.37274196 0.44670112 0.13658682
0.13644102 0.20169308 0.34825704
0.24774196 0.32170112 0.24174997
0.63348232 0.81872960 0.45647225
0.89839110 0.03575643 0.46187859
0.79007964 0.12200394 0.50036982
0.87783621 0.26825535 0.51910586
0.99603081 0.17381417 0.46056176
0.79481162 0.42323937 0.48925828
0.94662637 0.53626393 0.52515691
0.99737865 0.39403794 0.51114431
0.81273648 0.64232330 0.54054529
0.91342862 0.81733784 0.52833649
0.00245295 0.70082267 0.51907007
0.03032350 0.95609936 0.55603315
0.45863515 0.74265595 0.52447456
0.36802141 0.85675540 0.45309435
0.70250894 0.74054880 0.53394325
0.40887309 0.94814985 0.53892464
0.64272165 0.17222000 0.44524351
0.68672436 0.95766824 0.47383945
0.48442059 0.24243610 0.46953723
0.55810277 0.38279612 0.46548107
0.71035240 0.29412316 0.48053932
0.43251210 0.48000583 0.50402419
0.56209425 0.61887366 0.52050475
0.67580115 0.50633961 0.51591166
0.12488944 0.26725737 0.51980990
0.18980300 0.47965554 0.53963682
0.12289666 0.55767896 0.46574093
0.22093257 0.69424690 0.48783028
0.33607486 0.59960949 0.49481540
0.09371816 0.79893847 0.44328041
0.23528178 0.97156509 0.49773841
0.23237916 0.81243215 0.53083454
0.11055666 0.09218249 0.50574267
0.25366089 0.21668983 0.46267764
0.41582356 0.08745669 0.47687364
0.30190810 0.36417846 0.45619362
0.36263805 0.55187208 0.59825012
0.75498062 0.04073816 0.46340998
0.85977027 0.34883089 0.48401545
0.81866594 0.51629022 0.49019814
0.84764697 0.73505377 0.51151967
0.46544382 0.66481207 0.48871045
0.60788367 0.80113832 0.52293826
0.30872563 0.89506532 0.50486468
0.75087726 0.20819353 0.49558934
0.52122222 0.16239027 0.48714820
0.65880440 0.40816982 0.51616778
0.43172972 0.41501033 0.45436229
0.67844086 0.65586357 0.56182916
0.12484983 0.18113613 0.49029953
0.32231502 0.51720307 0.53076430
0.06461605 0.48709401 0.51104502
0.31756885 0.74443088 0.54008006
0.12020415 0.75447523 0.49826955
0.35867412 0.02585378 0.52904339
0.10967112 0.00058160 0.50952750
0.26723508 0.29833626 0.50264612
0.93404730 0.10786010 0.50694181
0.01286568 0.30962530 0.54427621
0.94886137 0.62381254 0.55441530
0.94494425 0.88211222 0.57263054
0.60580855 0.86709432 0.57907016
0.59514829 0.16474116 0.55656118
0.65115615 0.37321061 0.58686567
0.65706410 0.64925299 0.63618815
0.28934044 0.70411136 0.60911613
0.32559491 0.08044703 0.58920783
0.35053872 0.30197781 0.56636981
0.95533956 0.12055134 0.58188568
0.01509874 0.31710656 0.61929370
0.99273735 0.61866756 0.62661153
0.89524723 0.87106696 0.64382351
0.36297824 0.51270939 0.64966695
0.45394580 0.46993762 0.64417312
0.38549921 0.56769837 0.69150941
0.25274066 0.46801490 0.65712290
0.54536179 0.90183187 0.57269593
0.58841014 0.84017782 0.61617943
0.68570024 0.90011278 0.58288140
0.67329571 0.19776805 0.56797495
0.53870276 0.18699046 0.58207744
0.60353430 0.11278851 0.57113061
0.71382689 0.40622420 0.60969472
0.57364703 0.37344655 0.60675304
0.66915607 0.31976004 0.58913328
0.72802075 0.68060760 0.65465032
0.58570013 0.67201913 0.64844997
0.64996713 0.59663938 0.65248351
0.36459558 0.69270270 0.62722242
0.25946223 0.74195443 0.63483239
0.22599943 0.65769222 0.61042661
0.31164847 0.13372520 0.58081357
0.25243040 0.05406737 0.60909232
0.39208626 0.08390684 0.61747368
0.31557568 0.33271616 0.59575968
0.34489620 0.24903688 0.58232224
0.43723377 0.32225128 0.56223042
0.03132386 0.15316329 0.59411921
0.88759812 0.14142899 0.60012973
0.95894205 0.06880081 0.59848169
0.94692078 0.34189037 0.63318731
0.00744589 0.26557513 0.63760995
0.09012821 0.34805888 0.63410577
0.01365231 0.67014530 0.64474296
0.92563730 0.58955986 0.64916162
0.06262498 0.59103922 0.63198801
0.88883126 0.92157330 0.66156665
0.81591249 0.83758035 0.64700897
0.95363343 0.84730864 0.66712179
0.53202556 0.50320308 0.63722198
0.43776780 0.43251794 0.61248212
0.46029429 0.44023807 0.67969673
0.38860439 0.54124956 0.72871202
0.32020099 0.59956008 0.69400181
0.46359683 0.60151426 0.68579848
0.18768078 0.49989585 0.66023375
0.25434409 0.43832395 0.69303171
0.23263936 0.43145297 0.62523163
0.33710287 0.59634045 0.60524216
position of ions in cartesian coordinates (Angst):
4.01528730 1.55910767 10.55467868
4.13555339 0.77786306 4.91837814
9.38096379 18.72767366 11.15188022
8.65731820 16.37443152 7.74350486
-0.13279398 17.72255953 7.76514882
2.05414522 0.16577812 9.50949766
2.28217373 0.17693481 3.55125732
7.81146340 13.46467503 10.77714638
6.24021875 11.74132185 7.66775152
7.49570572 13.99828451 4.91837814
8.84682781 10.39271502 4.91837814
5.52772873 10.46584539 12.31523904
3.95369453 6.92199864 7.72518344
7.64088006 8.04638674 7.70888846
6.72017376 9.84388043 9.10224406
6.47607398 5.67528213 11.23789160
6.99344816 9.79178677 3.55125732
1.61486267 1.92281232 7.80844116
5.33322927 3.33296305 7.74061470
4.68288826 5.16364682 9.25531906
2.78443130 4.38343255 4.91837814
4.63781095 4.98436079 3.55125732
3.45999234 2.58064780 6.28549922
3.56810558 18.85947347 7.72915728
5.65550432 17.25233943 10.96288388
6.14458363 17.60385399 4.91837814
1.26103996 13.80197230 7.70863158
4.99015313 15.30421158 7.72422950
2.43782433 16.40199750 4.91837814
3.78894642 12.79642801 4.91837814
-1.07243647 9.15246815 7.75491392
10.32535383 10.94456291 9.08166428
2.60232262 10.42965913 7.95155972
1.61479109 8.54796049 10.48975382
10.70020746 10.99364327 3.55125732
1.93556677 12.19549976 3.55125732
1.43330920 7.98900203 4.91837814
10.58983262 6.29336462 10.34814066
8.92590621 4.44340365 7.68293760
8.36427465 6.24935994 9.22445706
11.44787542 3.92097220 10.22752900
-0.42007045 7.38807378 3.55125732
11.54907199 3.18157605 4.91837814
10.87351095 4.98436079 6.28549922
7.90534778 1.86574645 10.38331918
9.76247381 2.58710898 8.98571882
7.84231269 1.97971956 4.91837814
9.69569234 2.58064780 3.55125732
7.77268578 18.01726801 9.38040090
12.22463304 1.37879131 6.28549922
5.71698431 13.53805808 9.29921408
5.64232607 13.39735626 3.55125732
4.05615875 8.83947318 9.31493160
0.93105164 3.78250430 3.55125732
-1.29228659 15.17088070 9.93191082
-2.62005707 18.80571049 4.91837814
-1.26893498 15.20014100 4.91837814
-1.94449602 17.00292574 6.28549922
10.04504269 12.77670853 7.59108636
9.20741206 14.40478333 9.02302284
8.38499703 11.02913938 10.53728312
9.34908537 14.59921275 3.55125732
8.17126677 12.19549976 6.28549922
5.14006851 9.19085853 4.91837814
6.49119060 5.58528904 4.91837814
5.81562955 7.38807378 6.28549922
3.04734517 3.85465819 10.43330314
5.95870965 1.48605748 9.09994488
10.36208050 0.63265072 7.75059298
5.98893304 1.37879131 3.55125732
8.51787373 0.17693481 6.28549922
2.46836458 15.78411134 10.39729574
0.66438402 15.75586175 8.89632458
4.06035603 17.00349975 9.14247360
3.57728369 13.55962958 10.42492152
1.76226328 18.20478224 6.28549922
0.58444468 15.80106925 3.55125732
4.29120398 17.00292574 3.55125732
3.11338537 14.59921275 6.28549922
0.95051256 11.86928707 11.86648528
1.86609434 12.22004148 9.52901248
0.08218711 11.59457152 4.91837814
-0.59337393 13.39735626 6.28549922
0.75774816 9.79178677 6.28549922
0.35551227 5.60818816 7.65246898
-0.15975665 7.37157489 9.09248860
10.19794990 6.78714554 4.91837814
9.52238886 8.58993028 6.28549922
8.34457025 6.18621729 3.55125732
7.16675164 3.78250430 6.28549922
7.99796328 18.20478224 3.55125732
6.82014468 15.80106925 6.28549922
4.46450746 10.99364327 6.28549922
3.28668886 8.58993028 3.55125732
1.08667836 3.87849821 9.05468304
2.10887025 6.18621729 6.28549922
5.40422672 15.74392780 11.86827850
11.09517873 0.68758556 12.00884334
9.48142737 2.34609964 13.00961532
10.12997588 5.15847096 13.49675236
11.89196511 3.34239503 11.97460576
8.62201980 8.13876777 12.72071528
10.17076721 10.31219660 13.65407966
11.23734507 7.57723292 13.28975206
8.17761360 12.35168688 14.05417754
8.89979228 15.71716467 13.73674874
-2.10611228 13.47661244 13.49582182
-2.53682814 18.38550761 14.45686190
3.45557496 14.28105403 13.63633856
1.97762253 16.47515267 11.78045310
6.50344693 14.24053416 13.88252450
2.20845209 18.23264089 14.01204064
7.49056564 3.31173961 11.57633126
5.64462627 18.41567671 12.31982570
5.30225136 4.66197442 12.20796798
5.79323450 7.36105605 12.10250782
7.96235119 5.65590128 12.49402232
3.93056508 9.23036999 13.10462894
5.12324856 11.90075725 13.53312350
6.88443236 9.73676078 13.41370316
0.74271822 5.13928010 13.51505740
0.90471079 9.22363402 14.03055732
-0.16758673 10.72400128 12.10926418
0.63868299 13.35016233 12.68358728
2.36320393 11.53031296 12.86520040
-1.26704781 15.36335023 11.52529066
-0.02786415 18.68290902 12.94119866
0.42110876 15.62282970 13.80169804
1.09774564 1.77264199 13.14930942
2.50285139 4.16688127 12.02961864
4.91925952 1.68176625 12.39871464
2.65489076 7.00304396 11.86103412
2.84002835 10.61233670 15.55450312
9.29146072 0.78338276 12.04865948
9.65900549 6.70791473 12.58440170
8.63581837 9.92810807 12.74515164
8.33027489 14.13486636 13.29951142
3.77782301 12.78413927 12.70647170
5.13860891 15.40565269 13.59639476
1.12131989 17.21184109 13.12648168
8.72973958 4.00349994 12.88532284
6.00526703 3.12271681 12.66585320
6.97176417 7.84898479 13.42036228
4.11896931 7.98052577 11.81341954
6.46147694 12.61206226 14.60755816
1.00479507 3.48319415 12.74778778
2.44284437 9.94566190 13.79987180
-0.67922453 9.36667359 13.28717052
1.69086921 14.31518541 14.04208156
-0.80116864 14.50833529 12.95500830
4.39434409 0.49716053 13.75512814
1.36597919 0.01118400 13.24771500
2.42321273 5.73691795 13.06879912
11.32002811 2.07411779 13.18048706
-0.78354841 5.95400285 14.15118146
9.93171811 11.99573045 14.41479780
9.09534886 16.96275681 14.88839404
4.91163924 16.67396704 15.05582416
6.92006111 3.16792373 14.47059068
6.98296521 7.17672953 15.25850742
6.21503349 12.48494277 16.54089190
1.46174963 13.53985298 15.83701938
3.81535334 1.54697257 15.31940358
3.45102320 5.80694388 14.72561506
11.54687870 2.31816658 15.12902768
-0.77850827 6.09786526 16.10163620
10.49459929 11.89679400 16.29189978
8.50923280 16.75035974 16.73941126
2.96367221 9.85924977 16.89134070
4.22856980 9.03676129 16.74850112
3.07688702 10.91667157 17.97924466
1.72512210 8.99978796 17.08519540
4.05187389 17.34195985 14.89009418
4.77672111 16.15637072 16.02066518
5.80733209 17.30890225 15.15491640
7.79397477 3.80302105 14.76734870
6.14827152 3.59577118 15.13401344
7.18304229 2.16888965 14.84939586
7.66390356 7.81157109 15.85206272
6.01559863 7.18126659 15.77557904
7.37041225 6.14889089 15.31746528
7.00436672 13.08788263 17.02090832
5.25561430 12.92272890 16.85969922
6.28693541 11.47319862 16.96457126
2.43506989 13.32046783 16.30778292
0.97374864 14.26756401 16.50564214
0.81332361 12.64722666 15.87109186
3.47898450 2.57149600 15.10115282
2.98331713 1.03969952 15.83640032
4.63404512 1.61350369 16.05431568
2.92126849 6.39803325 15.48975168
3.54206209 4.78890547 15.14037824
4.47042105 6.19679670 14.61799092
-0.07631969 2.94528472 15.44709946
10.63839525 2.71963760 15.60337298
11.74958645 1.32301921 15.56052394
10.76705497 6.57445059 16.46287006
-0.71683837 5.10693112 16.57785870
0.06284524 6.69306921 16.48675002
-1.87290985 12.88669570 16.76331696
9.74651277 11.33706155 16.87820212
-1.02096943 11.36550921 16.43168826
8.27523036 17.72158170 17.20073290
7.62191321 16.10642214 16.82223322
9.30982604 16.29349428 17.34516654
5.10091228 9.67644624 16.56777148
4.14089452 8.31719193 15.92453512
4.39829386 8.46564774 17.67211498
3.19625145 10.40806879 18.94651252
2.16538519 11.52936282 18.04404706
3.94777406 11.56694112 17.83076048
0.81653404 9.61284919 17.16607750
1.83564240 8.42883978 18.01882446
1.58590263 8.29671287 16.25602238
2.38599147 11.46745029 15.73629616
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 113285
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 113278
maximum and minimum number of plane-waves per node : 113285 113278
maximum number of plane-waves: 113285
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 42
IXMIN= -20 IYMIN= -31 IZMIN= -42
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 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 180 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 1950321. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34820. kBytes
fftplans : 109433. kBytes
grid : 310149. kBytes
one-center: 3343. kBytes
wavefun : 1462576. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ = 85
(NGX =128 NGY =192 NGZ =256)
gives a total of 219555 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1321.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1938
Maximum index for augmentation-charges 2392 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.096
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2006955E+05 (-0.4369224E+05)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -404889.31327214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4228.00877564
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = 0.00582248
eigenvalues EBANDS = 907.86850156
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20069.54506760 eV
energy without entropy = 20069.53924512 energy(sigma->0) = 20069.54312677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.1709185E+05 (-0.1662397E+05)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -404889.31327214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4228.00877564
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = -0.02004935
eigenvalues EBANDS = -16183.95732827
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2977.69336593 eV
energy without entropy = 2977.71341529 energy(sigma->0) = 2977.70004905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.3730088E+04 (-0.3584421E+04)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -404889.31327214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4228.00877564
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = 0.01383625
eigenvalues EBANDS = -19914.07948610
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -752.39490629 eV
energy without entropy = -752.40874254 energy(sigma->0) = -752.39951837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.4953802E+03 (-0.4867455E+03)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -404889.31327214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4228.00877564
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = 0.00752543
eigenvalues EBANDS = -20409.45337823
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1247.77510924 eV
energy without entropy = -1247.78263468 energy(sigma->0) = -1247.77761772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.2562468E+02 (-0.2547813E+02)
number of electron 1321.0000127 magnetization
augmentation part 476.2567406 magnetization
Broyden mixing:
rms(total) = 0.62699E+01 rms(broyden)= 0.62671E+01
rms(prec ) = 0.66403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -404889.31327214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4228.00877564
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = 0.00430001
eigenvalues EBANDS = -20435.07483438
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1273.39979081 eV
energy without entropy = -1273.40409082 energy(sigma->0) = -1273.40122415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.1187039E+03 (-0.3594583E+02)
number of electron 1321.0000124 magnetization
augmentation part 472.5925422 magnetization
Broyden mixing:
rms(total) = 0.29871E+01 rms(broyden)= 0.29856E+01
rms(prec ) = 0.30752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -405973.93636010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4290.34614835
PAW double counting = 136914.04093086 -159016.87616714
entropy T*S EENTRO = -0.09136811
eigenvalues EBANDS = -19248.79995118
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1154.69589383 eV
energy without entropy = -1154.60452571 energy(sigma->0) = -1154.66543779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3752
total energy-change (2. order) :-0.7254857E+00 (-0.9895261E+01)
number of electron 1321.0000121 magnetization
augmentation part 469.6603379 magnetization
Broyden mixing:
rms(total) = 0.17832E+01 rms(broyden)= 0.17825E+01
rms(prec ) = 0.18581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
1.1751 1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406093.73335897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4302.55620528
PAW double counting = 153552.34707102 -175681.58371035
entropy T*S EENTRO = -0.06932565
eigenvalues EBANDS = -19115.55913437
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.42137953 eV
energy without entropy = -1155.35205388 energy(sigma->0) = -1155.39827098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4048
total energy-change (2. order) : 0.1311435E+01 (-0.2050560E+01)
number of electron 1321.0000124 magnetization
augmentation part 470.6204875 magnetization
Broyden mixing:
rms(total) = 0.92114E+00 rms(broyden)= 0.92099E+00
rms(prec ) = 0.10818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
1.8148 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406320.46400512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4301.84288909
PAW double counting = 158917.01933885 -181091.54753782
entropy T*S EENTRO = -0.10770793
eigenvalues EBANDS = -18841.47379553
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1154.10994496 eV
energy without entropy = -1154.00223703 energy(sigma->0) = -1154.07404232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.8291347E+00 (-0.6984945E+00)
number of electron 1321.0000122 magnetization
augmentation part 470.5164079 magnetization
Broyden mixing:
rms(total) = 0.49819E+00 rms(broyden)= 0.49813E+00
rms(prec ) = 0.70988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
2.2149 0.9958 0.9958 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406332.62509441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4308.01701806
PAW double counting = 164305.07166843 -186504.96947481
entropy T*S EENTRO = -0.02383973
eigenvalues EBANDS = -18809.37196126
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1153.28081023 eV
energy without entropy = -1153.25697049 energy(sigma->0) = -1153.27286365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) : 0.6941350E+00 (-0.4504596E+00)
number of electron 1321.0000122 magnetization
augmentation part 470.5493867 magnetization
Broyden mixing:
rms(total) = 0.29507E+00 rms(broyden)= 0.29503E+00
rms(prec ) = 0.47039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
2.2800 1.0252 1.0252 0.8209 0.3996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406494.53780184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4312.81058358
PAW double counting = 167286.63368349 -189497.27449021
entropy T*S EENTRO = -0.09232587
eigenvalues EBANDS = -18640.74719785
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.58667519 eV
energy without entropy = -1152.49434932 energy(sigma->0) = -1152.55589990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.2606612E+00 (-0.2253623E+00)
number of electron 1321.0000122 magnetization
augmentation part 470.4193946 magnetization
Broyden mixing:
rms(total) = 0.18029E+00 rms(broyden)= 0.18023E+00
rms(prec ) = 0.24413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0409
2.2358 1.1881 1.0052 1.0052 0.4970 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406578.97714167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.15624496
PAW double counting = 167828.13633163 -190040.96469911
entropy T*S EENTRO = -0.10640986
eigenvalues EBANDS = -18555.19121347
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.32601401 eV
energy without entropy = -1152.21960415 energy(sigma->0) = -1152.29054406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3946814E-01 (-0.7971763E-01)
number of electron 1321.0000122 magnetization
augmentation part 470.2777999 magnetization
Broyden mixing:
rms(total) = 0.12967E+00 rms(broyden)= 0.12963E+00
rms(prec ) = 0.14024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0636
2.1318 1.6567 1.0553 0.9013 0.9013 0.4797 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406602.11451311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.66031978
PAW double counting = 167716.56152210 -189928.49315490
entropy T*S EENTRO = -0.10754640
eigenvalues EBANDS = -18533.41404685
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.28654588 eV
energy without entropy = -1152.17899947 energy(sigma->0) = -1152.25069707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.1050514E-01 (-0.2775455E-01)
number of electron 1321.0000122 magnetization
augmentation part 470.3084881 magnetization
Broyden mixing:
rms(total) = 0.86879E-01 rms(broyden)= 0.86866E-01
rms(prec ) = 0.10171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
2.1039 1.8183 1.1771 0.9399 0.9399 0.6601 0.4756 0.3216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406637.31043678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.67351262
PAW double counting = 167364.82356811 -189577.41048349
entropy T*S EENTRO = -0.10932292
eigenvalues EBANDS = -18497.58476206
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29705101 eV
energy without entropy = -1152.18772810 energy(sigma->0) = -1152.26061004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1243179E-02 (-0.1050899E-01)
number of electron 1321.0000122 magnetization
augmentation part 470.3276277 magnetization
Broyden mixing:
rms(total) = 0.61622E-01 rms(broyden)= 0.61616E-01
rms(prec ) = 0.82834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.1614 2.1614 1.2232 0.9818 0.9818 0.7379 0.3228 0.4619 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406659.01899665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.85058250
PAW double counting = 167206.04865614 -189418.71763222
entropy T*S EENTRO = -0.10577664
eigenvalues EBANDS = -18475.97600083
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29829419 eV
energy without entropy = -1152.19251755 energy(sigma->0) = -1152.26303531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) : 0.5282514E-02 (-0.5596530E-02)
number of electron 1321.0000122 magnetization
augmentation part 470.3394378 magnetization
Broyden mixing:
rms(total) = 0.36168E-01 rms(broyden)= 0.36164E-01
rms(prec ) = 0.50279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
2.5196 2.5196 1.2142 0.9351 0.9351 0.8411 0.8411 0.4785 0.3223 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406687.31795858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.06184919
PAW double counting = 167033.77264426 -189246.46126851
entropy T*S EENTRO = -0.10829244
eigenvalues EBANDS = -18447.86085910
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29301168 eV
energy without entropy = -1152.18471924 energy(sigma->0) = -1152.25691420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) : 0.3116982E-02 (-0.2962360E-02)
number of electron 1321.0000122 magnetization
augmentation part 470.3457894 magnetization
Broyden mixing:
rms(total) = 0.20350E-01 rms(broyden)= 0.20345E-01
rms(prec ) = 0.29174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.6909 2.5376 1.2032 1.0031 1.0031 0.9118 0.9118 0.6000 0.4843 0.3222
0.2850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406721.68190299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.25347853
PAW double counting = 166833.19063592 -189045.67436465
entropy T*S EENTRO = -0.10675478
eigenvalues EBANDS = -18413.89186023
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.28989470 eV
energy without entropy = -1152.18313992 energy(sigma->0) = -1152.25430977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) :-0.2316879E-03 (-0.1609556E-02)
number of electron 1321.0000122 magnetization
augmentation part 470.3623056 magnetization
Broyden mixing:
rms(total) = 0.17462E-01 rms(broyden)= 0.17458E-01
rms(prec ) = 0.23652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0753
2.8445 2.3831 1.3291 0.9973 0.9973 1.0083 1.0083 0.7134 0.5383 0.4755
0.3219 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406738.83229936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.31861200
PAW double counting = 166792.59455489 -189004.88871426
entropy T*S EENTRO = -0.10651594
eigenvalues EBANDS = -18396.99663722
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29012639 eV
energy without entropy = -1152.18361044 energy(sigma->0) = -1152.25462107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3896
total energy-change (2. order) :-0.1160150E-02 (-0.9594603E-03)
number of electron 1321.0000122 magnetization
augmentation part 470.3592350 magnetization
Broyden mixing:
rms(total) = 0.11925E-01 rms(broyden)= 0.11918E-01
rms(prec ) = 0.17448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
2.9321 2.2743 1.4117 1.4117 0.9747 0.9747 0.8158 0.8158 0.8290 0.5397
0.4832 0.3219 0.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406753.89490674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.43654826
PAW double counting = 166828.64642329 -189040.71077877
entropy T*S EENTRO = -0.10654728
eigenvalues EBANDS = -18382.28289881
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29128654 eV
energy without entropy = -1152.18473926 energy(sigma->0) = -1152.25577078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1571138E-02 (-0.3323088E-03)
number of electron 1321.0000122 magnetization
augmentation part 470.3496643 magnetization
Broyden mixing:
rms(total) = 0.10313E-01 rms(broyden)= 0.10310E-01
rms(prec ) = 0.14300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.9561 2.3101 2.3101 1.3346 0.9848 0.9848 0.9534 0.9534 0.8604 0.6318
0.4805 0.5267 0.3219 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406770.29804371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.51139411
PAW double counting = 166863.46590276 -189075.36471102
entropy T*S EENTRO = -0.10609446
eigenvalues EBANDS = -18366.12217887
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29285767 eV
energy without entropy = -1152.18676322 energy(sigma->0) = -1152.25749285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.2161328E-02 (-0.2691685E-03)
number of electron 1321.0000122 magnetization
augmentation part 470.3500953 magnetization
Broyden mixing:
rms(total) = 0.78135E-02 rms(broyden)= 0.78104E-02
rms(prec ) = 0.10336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
3.3172 2.4862 2.4862 1.1898 1.0417 1.0417 0.8720 0.8720 0.8156 0.8156
0.7364 0.4782 0.5177 0.3219 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406787.09096492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.54038146
PAW double counting = 166863.67311941 -189075.60579408
entropy T*S EENTRO = -0.10611352
eigenvalues EBANDS = -18349.32652084
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29501900 eV
energy without entropy = -1152.18890548 energy(sigma->0) = -1152.25964783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.2115629E-02 (-0.2079763E-03)
number of electron 1321.0000122 magnetization
augmentation part 470.3542702 magnetization
Broyden mixing:
rms(total) = 0.82032E-02 rms(broyden)= 0.81998E-02
rms(prec ) = 0.96348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
4.1017 2.6120 2.4143 1.2855 0.9078 0.9078 0.9696 0.9696 0.9802 0.9802
0.8017 0.5870 0.4818 0.5136 0.3219 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406798.67569241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.56026998
PAW double counting = 166853.01841169 -189065.03397267
entropy T*S EENTRO = -0.10600003
eigenvalues EBANDS = -18337.68102469
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29713463 eV
energy without entropy = -1152.19113460 energy(sigma->0) = -1152.26180129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) :-0.1474585E-02 (-0.8332893E-04)
number of electron 1321.0000122 magnetization
augmentation part 470.3549037 magnetization
Broyden mixing:
rms(total) = 0.48021E-02 rms(broyden)= 0.48001E-02
rms(prec ) = 0.58402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
4.4659 2.7038 2.3318 1.3475 1.0683 1.0683 0.9579 0.9579 0.8951 0.8951
0.8032 0.8032 0.5903 0.4806 0.5108 0.3219 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406806.06209778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.56641883
PAW double counting = 166852.20580117 -189064.21471628
entropy T*S EENTRO = -0.10589766
eigenvalues EBANDS = -18330.30899101
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29860922 eV
energy without entropy = -1152.19271155 energy(sigma->0) = -1152.26330999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.1178634E-02 (-0.9423569E-04)
number of electron 1321.0000122 magnetization
augmentation part 470.3560424 magnetization
Broyden mixing:
rms(total) = 0.43869E-02 rms(broyden)= 0.43826E-02
rms(prec ) = 0.51560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
4.9464 2.8656 2.4154 1.4319 1.4319 0.9039 0.9039 0.9916 0.9916 0.8893
0.8893 0.9134 0.6689 0.5767 0.4811 0.5032 0.3219 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406809.16590348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.56378884
PAW double counting = 166850.71762761 -189062.72931960
entropy T*S EENTRO = -0.10583821
eigenvalues EBANDS = -18327.20101651
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.29978785 eV
energy without entropy = -1152.19394964 energy(sigma->0) = -1152.26450845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.1659423E-02 (-0.1787320E-04)
number of electron 1321.0000122 magnetization
augmentation part 470.3562149 magnetization
Broyden mixing:
rms(total) = 0.28147E-02 rms(broyden)= 0.28144E-02
rms(prec ) = 0.33453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
5.8131 2.9397 2.2380 2.2380 0.9788 0.9788 1.2123 0.9953 0.9953 1.0690
0.8587 0.8587 0.7143 0.7143 0.3219 0.2872 0.5663 0.4809 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406812.86400411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.56211284
PAW double counting = 166853.73543006 -189065.80993554
entropy T*S EENTRO = -0.10581961
eigenvalues EBANDS = -18323.44010442
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30144727 eV
energy without entropy = -1152.19562767 energy(sigma->0) = -1152.26617407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) :-0.1236000E-02 (-0.3746215E-04)
number of electron 1321.0000122 magnetization
augmentation part 470.3565873 magnetization
Broyden mixing:
rms(total) = 0.25803E-02 rms(broyden)= 0.25775E-02
rms(prec ) = 0.28937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
5.9152 2.9686 2.2469 2.2469 0.9660 0.9660 1.0916 1.0916 1.0026 1.0026
0.8373 0.8373 0.7389 0.7389 0.3219 0.2872 0.5883 0.5883 0.4807 0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406815.23465455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55994148
PAW double counting = 166850.04334510 -189062.13027072
entropy T*S EENTRO = -0.10580372
eigenvalues EBANDS = -18321.05611438
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30268327 eV
energy without entropy = -1152.19687956 energy(sigma->0) = -1152.26741537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3960440E-03 (-0.6095730E-05)
number of electron 1321.0000122 magnetization
augmentation part 470.3561900 magnetization
Broyden mixing:
rms(total) = 0.19240E-02 rms(broyden)= 0.19238E-02
rms(prec ) = 0.22073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
6.4265 3.0990 2.4667 2.1029 0.9051 0.9051 1.1029 1.1029 1.1013 1.0313
1.0313 0.8946 0.8946 0.8667 0.8667 0.3219 0.2872 0.6350 0.4807 0.5676
0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406815.49007793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55976792
PAW double counting = 166852.28467291 -189064.35892130
entropy T*S EENTRO = -0.10579267
eigenvalues EBANDS = -18320.81360176
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30307932 eV
energy without entropy = -1152.19728665 energy(sigma->0) = -1152.26781509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.8025879E-03 (-0.1519683E-04)
number of electron 1321.0000122 magnetization
augmentation part 470.3556951 magnetization
Broyden mixing:
rms(total) = 0.14942E-02 rms(broyden)= 0.14925E-02
rms(prec ) = 0.16720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
6.8887 3.1703 2.4764 2.3265 1.2568 1.1468 1.1468 0.9187 0.9187 1.0038
1.0038 0.8859 0.8859 0.8100 0.8100 0.7350 0.3219 0.2872 0.6212 0.4808
0.5086 0.5635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406816.14538093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55758393
PAW double counting = 166856.37091967 -189068.42492402
entropy T*S EENTRO = -0.10578883
eigenvalues EBANDS = -18320.17716523
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30388190 eV
energy without entropy = -1152.19809307 energy(sigma->0) = -1152.26861896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3165274E-03 (-0.3543680E-05)
number of electron 1321.0000122 magnetization
augmentation part 470.3555831 magnetization
Broyden mixing:
rms(total) = 0.14304E-02 rms(broyden)= 0.14302E-02
rms(prec ) = 0.15627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
7.4578 3.3074 2.5055 2.5055 1.3006 1.3006 1.1630 1.0565 1.0565 0.8541
0.8541 1.0089 1.0089 0.8941 0.8941 0.7401 0.7401 0.3219 0.2872 0.4808
0.5075 0.5858 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406816.33587206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55578485
PAW double counting = 166855.04461614 -189067.09635650
entropy T*S EENTRO = -0.10578332
eigenvalues EBANDS = -18319.98746104
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30419843 eV
energy without entropy = -1152.19841511 energy(sigma->0) = -1152.26893733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3111339E-03 (-0.2937023E-05)
number of electron 1321.0000122 magnetization
augmentation part 470.3555877 magnetization
Broyden mixing:
rms(total) = 0.95947E-03 rms(broyden)= 0.95930E-03
rms(prec ) = 0.10508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3918
7.6946 3.7270 2.5481 2.5481 1.4724 1.4724 1.1371 1.1371 0.9054 0.9054
1.0496 0.9970 0.9970 0.8739 0.8739 0.8193 0.8193 0.3219 0.2872 0.6591
0.4808 0.5079 0.6072 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406816.46790626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55475403
PAW double counting = 166853.61915553 -189065.67386507
entropy T*S EENTRO = -0.10578528
eigenvalues EBANDS = -18319.85173603
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30450957 eV
energy without entropy = -1152.19872429 energy(sigma->0) = -1152.26924781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2246199E-03 (-0.3039440E-05)
number of electron 1321.0000122 magnetization
augmentation part 470.3556483 magnetization
Broyden mixing:
rms(total) = 0.49899E-03 rms(broyden)= 0.49853E-03
rms(prec ) = 0.55417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
7.9859 4.1631 2.6058 2.6058 1.9609 1.1777 1.1777 1.2783 0.8973 0.8973
0.9825 0.9825 0.9510 0.9510 0.9834 0.8677 0.8677 0.3219 0.2872 0.7361
0.6663 0.4808 0.5078 0.5813 0.5480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406816.52016057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55363933
PAW double counting = 166853.08567901 -189065.14559589
entropy T*S EENTRO = -0.10579101
eigenvalues EBANDS = -18319.79337857
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30473419 eV
energy without entropy = -1152.19894318 energy(sigma->0) = -1152.26947052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.8913421E-04 (-0.2757785E-05)
number of electron 1321.0000122 magnetization
augmentation part 470.3556483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 275798.43409123
-Hartree energ DENC = -406816.54755071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.55333112
PAW double counting = 166852.99720270 -189065.05439804
entropy T*S EENTRO = -0.10579571
eigenvalues EBANDS = -18319.76848619
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.30482332 eV
energy without entropy = -1152.19902761 energy(sigma->0) = -1152.26955808
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9911 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.5508 2 -78.7298 3 -79.3536 4 -78.9476 5 -78.9620
6 -79.0072 7 -78.7786 8 -78.6669 9 -78.7186 10 -78.7060
11 -78.7032 12 -80.0577 13 -78.8853 14 -78.9038 15 -78.9573
16 -80.0327 17 -78.7838 18 -78.8992 19 -78.8917 20 -78.9596
21 -78.7611 22 -78.7932 23 -79.0656 24 -78.9336 25 -79.5186
26 -78.6232 27 -78.8850 28 -78.8210 29 -78.6636 30 -78.6541
31 -78.9901 32 -79.1683 33 -79.0651 34 -79.6030 35 -78.8154
36 -78.7757 37 -78.6776 38 -78.6290 39 -78.8964 40 -79.0061
41 -79.4921 42 -78.8314 43 -78.8586 44 -79.0575 45 -79.0512
46 -78.8811 47 -78.6960 48 -78.8781 49 -78.9966 50 -79.0119
51 -78.8614 52 -78.8877 53 -78.9344 54 -78.8561 55 -90.1693
56 -88.9818 57 -88.9505 58 -89.3971 59 -89.1524 60 -89.2097
61 -89.2615 62 -89.3154 63 -89.4308 64 -88.9430 65 -88.9410
66 -89.2601 67 -90.2130 68 -89.4468 69 -89.5046 70 -89.3718
71 -89.4564 72 -89.6021 73 -89.0494 74 -89.2756 75 -88.9083
76 -89.5020 77 -89.2758 78 -89.3529 79 -89.5212 80 -90.9301
81 -89.5596 82 -88.9517 83 -89.2522 84 -89.5012 85 -89.2120
86 -89.3475 87 -89.0587 88 -89.5230 89 -89.2621 90 -89.3438
91 -89.3477 92 -89.4091 93 -89.3974 94 -89.2840 95 -89.2438
96 -89.4193 97 -75.2450 98 -76.1423 99 -75.9920 100 -75.8416
101 -76.3767 102 -76.1533 103 -76.3373 104 -75.7516 105 -76.0345
106 -74.6743 107 -75.6980 108 -74.7496 109 -76.3331 110 -75.6715
111 -75.4601 112 -73.8880 113 -76.3094 114 -75.3771 115 -75.2920
116 -76.6753 117 -76.0531 118 -76.5007 119 -76.8086 120 -76.4767
121 -76.2630 122 -75.0959 123 -75.9094 124 -77.0711 125 -77.3887
126 -76.4130 127 -75.8468 128 -76.3855 129 -75.6530 130 -77.2188
131 -76.3366 132 -76.1134 133 -78.6159 134 -80.1829 135 -80.2680
136 -80.7168 137 -80.3586 138 -80.7827 139 -79.5434 140 -80.0001
141 -81.3621 142 -80.1269 143 -80.2338 144 -80.8855 145 -79.9297
146 -80.8940 147 -81.0371 148 -80.8987 149 -80.8421 150 -80.7986
151 -79.3245 152 -79.9675 153 -80.2141 154 -79.9178 155 -80.0602
156 -79.9266 157 -79.3349 158 -52.5009 159 -54.2456 160 -53.4195
161 -53.4622 162 -53.9932 163 -53.0884 164 -53.4572 165 -53.0713
166 -53.0664 167 -53.3962 168 -53.1466 169 -56.9716 170 -54.7945
171 -54.9053 172 -54.7130 173 -36.0764 174 -36.5154 175 -36.5205
176 -38.6916 177 -37.9214 178 -37.7921 179 -37.3215 180 -37.3645
181 -37.3140 182 -37.2934 183 -37.4340 184 -37.4306 185 -38.0317
186 -37.7845 187 -38.0773 188 -37.0493 189 -36.9443 190 -36.9555
191 -37.4259 192 -37.3916 193 -37.3468 194 -37.0353 195 -36.8790
196 -36.8791 197 -36.9626 198 -36.9271 199 -37.0306 200 -37.2408
201 -37.2666 202 -37.3916 203 -36.9261 204 -36.9298 205 -37.0512
206 -38.0957 207 -38.1742 208 -38.2558 209 -38.3509 210 -38.2870
211 -38.1894 212 -38.0611 213 -38.1761 214 -37.9769 215 -42.0182
E-fermi : -0.0836 XC(G=0): -5.5719 alpha+bet : -5.4783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4470 2.00000
2 -25.4359 2.00000
3 -25.4317 2.00000
4 -25.3729 2.00000
5 -25.3551 2.00000
6 -25.3296 2.00000
7 -25.3106 2.00000
8 -25.2768 2.00000
9 -25.2509 2.00000
10 -25.1977 2.00000
11 -24.9877 2.00000
12 -24.9682 2.00000
13 -24.9668 2.00000
14 -24.9531 2.00000
15 -24.9435 2.00000
16 -24.9299 2.00000
17 -24.9127 2.00000
18 -24.9078 2.00000
19 -24.8857 2.00000
20 -24.8415 2.00000
21 -24.8333 2.00000
22 -24.8318 2.00000
23 -24.8219 2.00000
24 -24.8141 2.00000
25 -24.8005 2.00000
26 -24.7961 2.00000
27 -24.7891 2.00000
28 -24.7855 2.00000
29 -24.7669 2.00000
30 -24.7597 2.00000
31 -24.7500 2.00000
32 -24.7090 2.00000
33 -24.6512 2.00000
34 -24.6178 2.00000
35 -24.5953 2.00000
36 -24.5843 2.00000
37 -24.5533 2.00000
38 -24.5500 2.00000
39 -24.5256 2.00000
40 -24.5238 2.00000
41 -24.5101 2.00000
42 -24.4952 2.00000
43 -24.4858 2.00000
44 -24.4829 2.00000
45 -24.4795 2.00000
46 -24.4751 2.00000
47 -24.4659 2.00000
48 -24.4527 2.00000
49 -24.4498 2.00000
50 -24.4480 2.00000
51 -24.4451 2.00000
52 -24.4293 2.00000
53 -24.4224 2.00000
54 -24.4209 2.00000
55 -24.4204 2.00000
56 -24.4161 2.00000
57 -24.4144 2.00000
58 -24.4125 2.00000
59 -24.4114 2.00000
60 -24.4055 2.00000
61 -24.4036 2.00000
62 -24.3981 2.00000
63 -24.3920 2.00000
64 -24.3810 2.00000
65 -24.3792 2.00000
66 -24.3771 2.00000
67 -24.3759 2.00000
68 -24.3748 2.00000
69 -24.3717 2.00000
70 -24.3710 2.00000
71 -24.3704 2.00000
72 -24.3674 2.00000
73 -24.3606 2.00000
74 -24.3581 2.00000
75 -24.3576 2.00000
76 -24.3555 2.00000
77 -24.3500 2.00000
78 -24.3491 2.00000
79 -24.3463 2.00000
80 -24.3440 2.00000
81 -24.3419 2.00000
82 -24.3370 2.00000
83 -24.3361 2.00000
84 -24.3326 2.00000
85 -24.3293 2.00000
86 -24.3286 2.00000
87 -24.3275 2.00000
88 -24.3231 2.00000
89 -24.3218 2.00000
90 -24.3211 2.00000
91 -24.3191 2.00000
92 -24.3190 2.00000
93 -24.3173 2.00000
94 -24.3156 2.00000
95 -24.3114 2.00000
96 -24.3092 2.00000
97 -24.3092 2.00000
98 -24.3084 2.00000
99 -24.3071 2.00000
100 -24.3016 2.00000
101 -24.3000 2.00000
102 -24.2999 2.00000
103 -24.2989 2.00000
104 -24.2969 2.00000
105 -24.2963 2.00000
106 -24.2896 2.00000
107 -24.2877 2.00000
108 -24.2870 2.00000
109 -24.2859 2.00000
110 -24.2858 2.00000
111 -24.2839 2.00000
112 -24.2835 2.00000
113 -24.2821 2.00000
114 -24.2739 2.00000
115 -24.2728 2.00000
116 -24.2720 2.00000
117 -24.2675 2.00000
118 -24.2653 2.00000
119 -24.2648 2.00000
120 -24.2611 2.00000
121 -24.2590 2.00000
122 -24.2570 2.00000
123 -24.2565 2.00000
124 -24.2559 2.00000
125 -24.2542 2.00000
126 -24.2538 2.00000
127 -24.2532 2.00000
128 -24.2469 2.00000
129 -24.2462 2.00000
130 -24.2454 2.00000
131 -24.2454 2.00000
132 -24.2425 2.00000
133 -24.2422 2.00000
134 -24.2412 2.00000
135 -24.2409 2.00000
136 -24.2385 2.00000
137 -24.2378 2.00000
138 -24.2359 2.00000
139 -24.2345 2.00000
140 -24.2331 2.00000
141 -24.2307 2.00000
142 -24.2299 2.00000
143 -24.2278 2.00000
144 -24.2241 2.00000
145 -24.2201 2.00000
146 -24.2177 2.00000
147 -24.2168 2.00000
148 -24.2151 2.00000
149 -24.2150 2.00000
150 -24.2142 2.00000
151 -24.2134 2.00000
152 -24.2123 2.00000
153 -24.2116 2.00000
154 -24.2110 2.00000
155 -24.2104 2.00000
156 -24.2099 2.00000
157 -24.2073 2.00000
158 -24.2032 2.00000
159 -24.2003 2.00000
160 -24.1999 2.00000
161 -24.1981 2.00000
162 -24.1970 2.00000
163 -24.1942 2.00000
164 -24.1932 2.00000
165 -24.1867 2.00000
166 -24.1864 2.00000
167 -24.1842 2.00000
168 -24.1836 2.00000
169 -24.1785 2.00000
170 -24.1782 2.00000
171 -24.1748 2.00000
172 -24.1735 2.00000
173 -24.1718 2.00000
174 -24.1705 2.00000
175 -24.1703 2.00000
176 -24.1675 2.00000
177 -24.1657 2.00000
178 -24.1643 2.00000
179 -24.1628 2.00000
180 -24.1599 2.00000
181 -24.1593 2.00000
182 -24.1561 2.00000
183 -24.1559 2.00000
184 -24.1551 2.00000
185 -24.1498 2.00000
186 -24.1471 2.00000
187 -24.1449 2.00000
188 -24.1390 2.00000
189 -24.1377 2.00000
190 -24.1371 2.00000
191 -24.1358 2.00000
192 -24.1299 2.00000
193 -24.1264 2.00000
194 -24.1242 2.00000
195 -24.1219 2.00000
196 -24.1214 2.00000
197 -24.1200 2.00000
198 -24.1172 2.00000
199 -24.1135 2.00000
200 -24.1108 2.00000
201 -24.1099 2.00000
202 -24.1083 2.00000
203 -24.1078 2.00000
204 -24.1017 2.00000
205 -24.0992 2.00000
206 -24.0942 2.00000
207 -24.0941 2.00000
208 -24.0898 2.00000
209 -24.0815 2.00000
210 -24.0748 2.00000
211 -24.0724 2.00000
212 -24.0713 2.00000
213 -24.0695 2.00000
214 -24.0669 2.00000
215 -24.0660 2.00000
216 -24.0619 2.00000
217 -24.0617 2.00000
218 -24.0610 2.00000
219 -24.0540 2.00000
220 -24.0510 2.00000
221 -24.0459 2.00000
222 -24.0433 2.00000
223 -24.0429 2.00000
224 -24.0420 2.00000
225 -24.0383 2.00000
226 -24.0377 2.00000
227 -24.0365 2.00000
228 -24.0310 2.00000
229 -24.0292 2.00000
230 -24.0273 2.00000
231 -24.0248 2.00000
232 -24.0230 2.00000
233 -24.0212 2.00000
234 -24.0195 2.00000
235 -24.0178 2.00000
236 -24.0142 2.00000
237 -24.0124 2.00000
238 -24.0082 2.00000
239 -24.0028 2.00000
240 -24.0027 2.00000
241 -24.0011 2.00000
242 -24.0009 2.00000
243 -23.9986 2.00000
244 -23.9967 2.00000
245 -23.9936 2.00000
246 -23.9907 2.00000
247 -23.9902 2.00000
248 -23.9889 2.00000
249 -23.9883 2.00000
250 -23.9863 2.00000
251 -23.9824 2.00000
252 -23.9813 2.00000
253 -23.9731 2.00000
254 -23.9639 2.00000
255 -23.9620 2.00000
256 -23.9589 2.00000
257 -23.9585 2.00000
258 -23.9578 2.00000
259 -23.9544 2.00000
260 -23.9477 2.00000
261 -23.9473 2.00000
262 -23.9468 2.00000
263 -23.9422 2.00000
264 -23.9362 2.00000
265 -23.9356 2.00000
266 -23.9333 2.00000
267 -23.9331 2.00000
268 -23.9106 2.00000
269 -23.9063 2.00000
270 -23.8835 2.00000
271 -23.1200 2.00000
272 -21.4348 2.00000
273 -21.1755 2.00000
274 -20.7116 2.00000
275 -20.6104 2.00000
276 -20.3830 2.00000
277 -20.2753 2.00000
278 -20.2320 2.00000
279 -20.1293 2.00000
280 -20.0239 2.00000
281 -19.9131 2.00000
282 -19.8612 2.00000
283 -19.8337 2.00000
284 -19.7614 2.00000
285 -19.7078 2.00000
286 -19.6757 2.00000
287 -19.6330 2.00000
288 -19.5737 2.00000
289 -19.5306 2.00000
290 -19.4430 2.00000
291 -19.3919 2.00000
292 -19.3500 2.00000
293 -19.3298 2.00000
294 -19.2822 2.00000
295 -19.1856 2.00000
296 -19.0782 2.00000
297 -19.0345 2.00000
298 -18.9811 2.00000
299 -18.8539 2.00000
300 -18.7602 2.00000
301 -18.7031 2.00000
302 -18.4889 2.00000
303 -18.3843 2.00000
304 -18.1759 2.00000
305 -18.1575 2.00000
306 -17.8814 2.00000
307 -17.3314 2.00000
308 -16.6451 2.00000
309 -13.7313 2.00000
310 -13.5216 2.00000
311 -13.1480 2.00000
312 -12.9257 2.00000
313 -12.3890 2.00000
314 -12.3045 2.00000
315 -12.2153 2.00000
316 -12.2033 2.00000
317 -11.9730 2.00000
318 -11.9490 2.00000
319 -11.8938 2.00000
320 -11.8883 2.00000
321 -11.8357 2.00000
322 -11.6516 2.00000
323 -11.4943 2.00000
324 -11.3335 2.00000
325 -11.2712 2.00000
326 -11.1379 2.00000
327 -11.0927 2.00000
328 -11.0162 2.00000
329 -10.9817 2.00000
330 -10.8657 2.00000
331 -10.7815 2.00000
332 -10.7147 2.00000
333 -10.6467 2.00000
334 -10.6070 2.00000
335 -10.5881 2.00000
336 -10.4887 2.00000
337 -10.4451 2.00000
338 -10.2891 2.00000
339 -10.1851 2.00000
340 -10.1426 2.00000
341 -10.1338 2.00000
342 -10.0291 2.00000
343 -9.9914 2.00000
344 -9.9705 2.00000
345 -9.8394 2.00000
346 -9.7797 2.00000
347 -9.7459 2.00000
348 -9.7077 2.00000
349 -9.6851 2.00000
350 -9.6474 2.00000
351 -9.5947 2.00000
352 -9.5349 2.00000
353 -9.5022 2.00000
354 -9.4553 2.00000
355 -9.4428 2.00000
356 -9.3430 2.00000
357 -9.3287 2.00000
358 -9.3034 2.00000
359 -9.2480 2.00000
360 -9.1414 2.00000
361 -9.1187 2.00000
362 -9.1003 2.00000
363 -8.9827 2.00000
364 -8.9682 2.00000
365 -8.8872 2.00000
366 -8.8123 2.00000
367 -8.7636 2.00000
368 -8.5975 2.00000
369 -8.5613 2.00000
370 -8.5311 2.00000
371 -8.3854 2.00000
372 -8.3012 2.00000
373 -8.2006 2.00000
374 -8.1902 2.00000
375 -8.1096 2.00000
376 -8.0760 2.00000
377 -8.0457 2.00000
378 -8.0250 2.00000
379 -7.9778 2.00000
380 -7.9692 2.00000
381 -7.8993 2.00000
382 -7.8760 2.00000
383 -7.8185 2.00000
384 -7.7962 2.00000
385 -7.7583 2.00000
386 -7.7362 2.00000
387 -7.6895 2.00000
388 -7.6613 2.00000
389 -7.6333 2.00000
390 -7.5963 2.00000
391 -7.5604 2.00000
392 -7.5418 2.00000
393 -7.4614 2.00000
394 -7.4131 2.00000
395 -7.3991 2.00000
396 -7.3423 2.00000
397 -7.2941 2.00000
398 -7.2575 2.00000
399 -7.1943 2.00000
400 -7.1221 2.00000
401 -7.1137 2.00000
402 -7.0964 2.00000
403 -7.0204 2.00000
404 -7.0053 2.00000
405 -6.9831 2.00000
406 -6.9632 2.00000
407 -6.9435 2.00000
408 -6.8803 2.00000
409 -6.8277 2.00000
410 -6.7718 2.00000
411 -6.7363 2.00000
412 -6.7040 2.00000
413 -6.6524 2.00000
414 -6.6426 2.00000
415 -6.5926 2.00000
416 -6.5535 2.00000
417 -6.5171 2.00000
418 -6.4876 2.00000
419 -6.4498 2.00000
420 -6.4196 2.00000
421 -6.4077 2.00000
422 -6.3746 2.00000
423 -6.3732 2.00000
424 -6.3554 2.00000
425 -6.3307 2.00000
426 -6.2984 2.00000
427 -6.2788 2.00000
428 -6.2700 2.00000
429 -6.2471 2.00000
430 -6.2259 2.00000
431 -6.1615 2.00000
432 -6.1569 2.00000
433 -6.1290 2.00000
434 -6.0762 2.00000
435 -6.0617 2.00000
436 -6.0472 2.00000
437 -5.9971 2.00000
438 -5.9532 2.00000
439 -5.9453 2.00000
440 -5.9251 2.00000
441 -5.8887 2.00000
442 -5.8755 2.00000
443 -5.8510 2.00000
444 -5.8010 2.00000
445 -5.7651 2.00000
446 -5.7522 2.00000
447 -5.7234 2.00000
448 -5.6990 2.00000
449 -5.6789 2.00000
450 -5.6666 2.00000
451 -5.6515 2.00000
452 -5.6191 2.00000
453 -5.5637 2.00000
454 -5.5600 2.00000
455 -5.5337 2.00000
456 -5.4849 2.00000
457 -5.4737 2.00000
458 -5.4467 2.00000
459 -5.4271 2.00000
460 -5.4060 2.00000
461 -5.3999 2.00000
462 -5.3730 2.00000
463 -5.3665 2.00000
464 -5.3359 2.00000
465 -5.3176 2.00000
466 -5.2848 2.00000
467 -5.2588 2.00000
468 -5.2524 2.00000
469 -5.2217 2.00000
470 -5.2160 2.00000
471 -5.1685 2.00000
472 -5.1473 2.00000
473 -5.1268 2.00000
474 -5.1085 2.00000
475 -5.0845 2.00000
476 -5.0682 2.00000
477 -5.0477 2.00000
478 -5.0230 2.00000
479 -4.9881 2.00000
480 -4.9575 2.00000
481 -4.9493 2.00000
482 -4.9319 2.00000
483 -4.9071 2.00000
484 -4.8854 2.00000
485 -4.8751 2.00000
486 -4.8670 2.00000
487 -4.8503 2.00000
488 -4.8213 2.00000
489 -4.7993 2.00000
490 -4.7729 2.00000
491 -4.7474 2.00000
492 -4.7233 2.00000
493 -4.7085 2.00000
494 -4.6793 2.00000
495 -4.6594 2.00000
496 -4.6386 2.00000
497 -4.6211 2.00000
498 -4.6058 2.00000
499 -4.5748 2.00000
500 -4.5648 2.00000
501 -4.5363 2.00000
502 -4.5146 2.00000
503 -4.4784 2.00000
504 -4.4561 2.00000
505 -4.4326 2.00000
506 -4.4123 2.00000
507 -4.3806 2.00000
508 -4.3631 2.00000
509 -4.3436 2.00000
510 -4.3072 2.00000
511 -4.2727 2.00000
512 -4.2529 2.00000
513 -4.2341 2.00000
514 -4.2027 2.00000
515 -4.1704 2.00000
516 -4.1535 2.00000
517 -4.1309 2.00000
518 -4.1098 2.00000
519 -4.0712 2.00000
520 -4.0529 2.00000
521 -4.0312 2.00000
522 -4.0108 2.00000
523 -3.9789 2.00000
524 -3.9358 2.00000
525 -3.9288 2.00000
526 -3.8950 2.00000
527 -3.8343 2.00000
528 -3.8202 2.00000
529 -3.7969 2.00000
530 -3.7827 2.00000
531 -3.7647 2.00000
532 -3.7296 2.00000
533 -3.7040 2.00000
534 -3.6884 2.00000
535 -3.6686 2.00000
536 -3.6352 2.00000
537 -3.6166 2.00000
538 -3.5992 2.00000
539 -3.5576 2.00000
540 -3.5274 2.00000
541 -3.5046 2.00000
542 -3.4958 2.00000
543 -3.4775 2.00000
544 -3.4662 2.00000
545 -3.4305 2.00000
546 -3.4222 2.00000
547 -3.4087 2.00000
548 -3.3675 2.00000
549 -3.3422 2.00000
550 -3.3301 2.00000
551 -3.3104 2.00000
552 -3.2833 2.00000
553 -3.2570 2.00000
554 -3.2287 2.00000
555 -3.2240 2.00000
556 -3.1846 2.00000
557 -3.1554 2.00000
558 -3.1336 2.00000
559 -3.1175 2.00000
560 -3.0921 2.00000
561 -3.0717 2.00000
562 -3.0444 2.00000
563 -3.0409 2.00000
564 -3.0083 2.00000
565 -2.9870 2.00000
566 -2.9755 2.00000
567 -2.9613 2.00000
568 -2.9184 2.00000
569 -2.9024 2.00000
570 -2.8880 2.00000
571 -2.8438 2.00000
572 -2.8379 2.00000
573 -2.7816 2.00000
574 -2.7743 2.00000
575 -2.7492 2.00000
576 -2.7418 2.00000
577 -2.6987 2.00000
578 -2.6795 2.00000
579 -2.6494 2.00000
580 -2.6222 2.00000
581 -2.6129 2.00000
582 -2.5920 2.00000
583 -2.5687 2.00000
584 -2.5467 2.00000
585 -2.5175 2.00000
586 -2.4985 2.00000
587 -2.4884 2.00000
588 -2.4812 2.00000
589 -2.4414 2.00000
590 -2.3781 2.00000
591 -2.3662 2.00000
592 -2.3559 2.00000
593 -2.3438 2.00000
594 -2.3250 2.00000
595 -2.3065 2.00000
596 -2.2880 2.00000
597 -2.2528 2.00000
598 -2.2415 2.00000
599 -2.2193 2.00000
600 -2.1836 2.00000
601 -2.1763 2.00000
602 -2.1540 2.00000
603 -2.1452 2.00000
604 -2.1102 2.00000
605 -2.1073 2.00000
606 -2.0830 2.00000
607 -2.0819 2.00000
608 -2.0200 2.00000
609 -2.0178 2.00000
610 -1.9576 2.00000
611 -1.9285 2.00000
612 -1.8755 2.00000
613 -1.8469 2.00000
614 -1.8161 2.00000
615 -1.8014 2.00000
616 -1.7695 2.00000
617 -1.7422 2.00000
618 -1.7074 2.00000
619 -1.6868 2.00000
620 -1.6726 2.00000
621 -1.6170 2.00000
622 -1.6067 2.00000
623 -1.5493 2.00000
624 -1.5406 2.00000
625 -1.5153 2.00000
626 -1.4910 2.00000
627 -1.4328 2.00000
628 -1.3951 2.00000
629 -1.3515 2.00000
630 -1.2834 2.00000
631 -1.2583 2.00000
632 -1.2510 2.00000
633 -1.2058 2.00000
634 -1.1554 2.00000
635 -1.0784 2.00000
636 -1.0384 2.00000
637 -0.9908 2.00000
638 -0.9485 2.00000
639 -0.9000 2.00000
640 -0.8497 2.00000
641 -0.8199 2.00000
642 -0.8007 2.00000
643 -0.7794 2.00001
644 -0.7159 2.00007
645 -0.7036 2.00011
646 -0.7024 2.00011
647 -0.6689 2.00028
648 -0.6256 2.00086
649 -0.5916 2.00193
650 -0.5080 2.01058
651 -0.4921 2.01390
652 -0.4063 2.04488
653 -0.3755 2.05885
654 -0.3591 2.06513
655 -0.3579 2.06553
656 -0.3108 2.06819
657 -0.2239 1.92055
658 -0.1788 1.71327
659 -0.1702 1.66180
660 -0.0905 1.05806
661 -0.0554 0.76412
662 -0.0235 0.51558
663 0.0235 0.22174
664 0.0397 0.14551
665 0.0715 0.03282
666 0.1160 -0.04983
667 0.1870 -0.06669
668 0.2010 -0.06178
669 0.5250 -0.00015
670 0.6246 -0.00001
671 0.6711 -0.00000
672 0.7712 -0.00000
673 0.8326 -0.00000
674 0.9599 -0.00000
675 1.0328 -0.00000
676 1.1517 -0.00000
677 1.1840 -0.00000
678 1.2690 -0.00000
679 1.3179 -0.00000
680 1.3650 -0.00000
681 1.4488 -0.00000
682 1.4770 -0.00000
683 1.5011 -0.00000
684 1.5859 -0.00000
685 1.6173 -0.00000
686 1.6330 -0.00000
687 1.7097 -0.00000
688 1.7799 -0.00000
689 1.8105 -0.00000
690 1.8517 -0.00000
691 1.9529 -0.00000
692 1.9634 -0.00000
693 2.0092 -0.00000
694 2.0141 -0.00000
695 2.0587 -0.00000
696 2.0913 -0.00000
697 2.1220 -0.00000
698 2.1740 -0.00000
699 2.1943 -0.00000
700 2.2257 -0.00000
701 2.2702 -0.00000
702 2.3368 -0.00000
703 2.3578 -0.00000
704 2.3968 -0.00000
705 2.4134 -0.00000
706 2.4468 -0.00000
707 2.4605 -0.00000
708 2.4787 -0.00000
709 2.5033 -0.00000
710 2.5506 -0.00000
711 2.6015 -0.00000
712 2.6211 -0.00000
713 2.6668 -0.00000
714 2.7222 -0.00000
715 2.7256 -0.00000
716 2.7522 -0.00000
717 2.8218 -0.00000
718 2.8496 -0.00000
719 2.9036 -0.00000
720 2.9132 -0.00000
721 2.9707 -0.00000
722 2.9754 -0.00000
723 3.0285 -0.00000
724 3.0481 -0.00000
725 3.0901 -0.00000
726 3.1014 -0.00000
727 3.1153 -0.00000
728 3.1531 -0.00000
729 3.1918 -0.00000
730 3.2421 -0.00000
731 3.2637 -0.00000
732 3.2656 -0.00000
733 3.2981 -0.00000
734 3.3121 -0.00000
735 3.3609 -0.00000
736 3.3819 -0.00000
737 3.4229 -0.00000
738 3.4624 -0.00000
739 3.4820 -0.00000
740 3.5122 -0.00000
741 3.5177 -0.00000
742 3.5343 -0.00000
743 3.5663 -0.00000
744 3.5771 -0.00000
745 3.5926 -0.00000
746 3.6207 -0.00000
747 3.6406 -0.00000
748 3.6546 -0.00000
749 3.6819 -0.00000
750 3.7125 -0.00000
751 3.7416 -0.00000
752 3.7575 -0.00000
753 3.7709 -0.00000
754 3.7936 -0.00000
755 3.8024 -0.00000
756 3.8404 -0.00000
757 3.8574 -0.00000
758 3.8668 -0.00000
759 3.8778 -0.00000
760 3.8894 -0.00000
761 3.9036 -0.00000
762 3.9355 -0.00000
763 3.9465 -0.00000
764 3.9729 -0.00000
765 3.9990 -0.00000
766 4.0088 -0.00000
767 4.0311 -0.00000
768 4.0578 -0.00000
769 4.0720 -0.00000
770 4.1220 -0.00000
771 4.1458 -0.00000
772 4.1518 -0.00000
773 4.1863 -0.00000
774 4.2094 -0.00000
775 4.2241 -0.00000
776 4.2410 -0.00000
777 4.2615 -0.00000
778 4.2905 -0.00000
779 4.2944 -0.00000
780 4.3111 -0.00000
781 4.3322 -0.00000
782 4.3707 -0.00000
783 4.4112 -0.00000
784 4.4260 -0.00000
785 4.4293 -0.00000
786 4.4551 -0.00000
787 4.4752 -0.00000
788 4.4863 -0.00000
789 4.5241 -0.00000
790 4.5408 -0.00000
791 4.5783 -0.00000
792 4.6195 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4470 2.00000
2 -25.4359 2.00000
3 -25.4317 2.00000
4 -25.3729 2.00000
5 -25.3551 2.00000
6 -25.3296 2.00000
7 -25.3106 2.00000
8 -25.2768 2.00000
9 -25.2509 2.00000
10 -25.1977 2.00000
11 -24.9876 2.00000
12 -24.9682 2.00000
13 -24.9668 2.00000
14 -24.9531 2.00000
15 -24.9435 2.00000
16 -24.9299 2.00000
17 -24.9127 2.00000
18 -24.9078 2.00000
19 -24.8857 2.00000
20 -24.8415 2.00000
21 -24.8333 2.00000
22 -24.8318 2.00000
23 -24.8219 2.00000
24 -24.8141 2.00000
25 -24.8005 2.00000
26 -24.7961 2.00000
27 -24.7891 2.00000
28 -24.7855 2.00000
29 -24.7669 2.00000
30 -24.7597 2.00000
31 -24.7500 2.00000
32 -24.7090 2.00000
33 -24.6512 2.00000
34 -24.6178 2.00000
35 -24.5953 2.00000
36 -24.5843 2.00000
37 -24.5533 2.00000
38 -24.5500 2.00000
39 -24.5256 2.00000
40 -24.5238 2.00000
41 -24.5101 2.00000
42 -24.4951 2.00000
43 -24.4859 2.00000
44 -24.4829 2.00000
45 -24.4794 2.00000
46 -24.4751 2.00000
47 -24.4659 2.00000
48 -24.4527 2.00000
49 -24.4498 2.00000
50 -24.4480 2.00000
51 -24.4451 2.00000
52 -24.4293 2.00000
53 -24.4222 2.00000
54 -24.4212 2.00000
55 -24.4204 2.00000
56 -24.4159 2.00000
57 -24.4140 2.00000
58 -24.4132 2.00000
59 -24.4113 2.00000
60 -24.4054 2.00000
61 -24.4036 2.00000
62 -24.3980 2.00000
63 -24.3920 2.00000
64 -24.3810 2.00000
65 -24.3792 2.00000
66 -24.3771 2.00000
67 -24.3759 2.00000
68 -24.3749 2.00000
69 -24.3717 2.00000
70 -24.3708 2.00000
71 -24.3704 2.00000
72 -24.3674 2.00000
73 -24.3607 2.00000
74 -24.3580 2.00000
75 -24.3577 2.00000
76 -24.3555 2.00000
77 -24.3500 2.00000
78 -24.3491 2.00000
79 -24.3463 2.00000
80 -24.3440 2.00000
81 -24.3418 2.00000
82 -24.3370 2.00000
83 -24.3361 2.00000
84 -24.3326 2.00000
85 -24.3293 2.00000
86 -24.3286 2.00000
87 -24.3275 2.00000
88 -24.3231 2.00000
89 -24.3219 2.00000
90 -24.3211 2.00000
91 -24.3191 2.00000
92 -24.3190 2.00000
93 -24.3173 2.00000
94 -24.3156 2.00000
95 -24.3113 2.00000
96 -24.3092 2.00000
97 -24.3092 2.00000
98 -24.3084 2.00000
99 -24.3070 2.00000
100 -24.3017 2.00000
101 -24.2999 2.00000
102 -24.2998 2.00000
103 -24.2990 2.00000
104 -24.2969 2.00000
105 -24.2963 2.00000
106 -24.2896 2.00000
107 -24.2877 2.00000
108 -24.2870 2.00000
109 -24.2859 2.00000
110 -24.2858 2.00000
111 -24.2839 2.00000
112 -24.2835 2.00000
113 -24.2820 2.00000
114 -24.2739 2.00000
115 -24.2728 2.00000
116 -24.2720 2.00000
117 -24.2675 2.00000
118 -24.2653 2.00000
119 -24.2648 2.00000
120 -24.2611 2.00000
121 -24.2590 2.00000
122 -24.2570 2.00000
123 -24.2564 2.00000
124 -24.2560 2.00000
125 -24.2542 2.00000
126 -24.2538 2.00000
127 -24.2532 2.00000
128 -24.2469 2.00000
129 -24.2462 2.00000
130 -24.2454 2.00000
131 -24.2452 2.00000
132 -24.2425 2.00000
133 -24.2421 2.00000
134 -24.2411 2.00000
135 -24.2410 2.00000
136 -24.2386 2.00000
137 -24.2378 2.00000
138 -24.2359 2.00000
139 -24.2345 2.00000
140 -24.2331 2.00000
141 -24.2307 2.00000
142 -24.2299 2.00000
143 -24.2278 2.00000
144 -24.2239 2.00000
145 -24.2203 2.00000
146 -24.2177 2.00000
147 -24.2167 2.00000
148 -24.2153 2.00000
149 -24.2150 2.00000
150 -24.2141 2.00000
151 -24.2134 2.00000
152 -24.2123 2.00000
153 -24.2116 2.00000
154 -24.2109 2.00000
155 -24.2104 2.00000
156 -24.2099 2.00000
157 -24.2073 2.00000
158 -24.2032 2.00000
159 -24.2000 2.00000
160 -24.1996 2.00000
161 -24.1988 2.00000
162 -24.1968 2.00000
163 -24.1942 2.00000
164 -24.1933 2.00000
165 -24.1867 2.00000
166 -24.1864 2.00000
167 -24.1841 2.00000
168 -24.1836 2.00000
169 -24.1785 2.00000
170 -24.1782 2.00000
171 -24.1748 2.00000
172 -24.1735 2.00000
173 -24.1717 2.00000
174 -24.1705 2.00000
175 -24.1703 2.00000
176 -24.1675 2.00000
177 -24.1657 2.00000
178 -24.1642 2.00000
179 -24.1630 2.00000
180 -24.1599 2.00000
181 -24.1593 2.00000
182 -24.1561 2.00000
183 -24.1559 2.00000
184 -24.1551 2.00000
185 -24.1496 2.00000
186 -24.1471 2.00000
187 -24.1450 2.00000
188 -24.1390 2.00000
189 -24.1377 2.00000
190 -24.1371 2.00000
191 -24.1358 2.00000
192 -24.1299 2.00000
193 -24.1264 2.00000
194 -24.1242 2.00000
195 -24.1219 2.00000
196 -24.1213 2.00000
197 -24.1200 2.00000
198 -24.1172 2.00000
199 -24.1136 2.00000
200 -24.1106 2.00000
201 -24.1100 2.00000
202 -24.1082 2.00000
203 -24.1078 2.00000
204 -24.1018 2.00000
205 -24.0992 2.00000
206 -24.0942 2.00000
207 -24.0941 2.00000
208 -24.0900 2.00000
209 -24.0815 2.00000
210 -24.0746 2.00000
211 -24.0724 2.00000
212 -24.0713 2.00000
213 -24.0695 2.00000
214 -24.0669 2.00000
215 -24.0661 2.00000
216 -24.0618 2.00000
217 -24.0616 2.00000
218 -24.0610 2.00000
219 -24.0541 2.00000
220 -24.0516 2.00000
221 -24.0459 2.00000
222 -24.0433 2.00000
223 -24.0429 2.00000
224 -24.0420 2.00000
225 -24.0383 2.00000
226 -24.0377 2.00000
227 -24.0360 2.00000
228 -24.0310 2.00000
229 -24.0292 2.00000
230 -24.0273 2.00000
231 -24.0248 2.00000
232 -24.0230 2.00000
233 -24.0212 2.00000
234 -24.0195 2.00000
235 -24.0178 2.00000
236 -24.0142 2.00000
237 -24.0124 2.00000
238 -24.0082 2.00000
239 -24.0028 2.00000
240 -24.0028 2.00000
241 -24.0011 2.00000
242 -24.0009 2.00000
243 -23.9986 2.00000
244 -23.9967 2.00000
245 -23.9936 2.00000
246 -23.9907 2.00000
247 -23.9902 2.00000
248 -23.9889 2.00000
249 -23.9882 2.00000
250 -23.9863 2.00000
251 -23.9824 2.00000
252 -23.9813 2.00000
253 -23.9731 2.00000
254 -23.9639 2.00000
255 -23.9620 2.00000
256 -23.9589 2.00000
257 -23.9585 2.00000
258 -23.9578 2.00000
259 -23.9543 2.00000
260 -23.9477 2.00000
261 -23.9473 2.00000
262 -23.9468 2.00000
263 -23.9422 2.00000
264 -23.9362 2.00000
265 -23.9356 2.00000
266 -23.9333 2.00000
267 -23.9331 2.00000
268 -23.9106 2.00000
269 -23.9063 2.00000
270 -23.8835 2.00000
271 -23.1200 2.00000
272 -21.4344 2.00000
273 -21.1751 2.00000
274 -20.7192 2.00000
275 -20.6063 2.00000
276 -20.3833 2.00000
277 -20.2698 2.00000
278 -20.2361 2.00000
279 -20.1178 2.00000
280 -20.0274 2.00000
281 -19.9144 2.00000
282 -19.8560 2.00000
283 -19.8473 2.00000
284 -19.7524 2.00000
285 -19.7236 2.00000
286 -19.6610 2.00000
287 -19.6230 2.00000
288 -19.5958 2.00000
289 -19.5313 2.00000
290 -19.4295 2.00000
291 -19.3799 2.00000
292 -19.3603 2.00000
293 -19.3353 2.00000
294 -19.2875 2.00000
295 -19.1807 2.00000
296 -19.0820 2.00000
297 -19.0353 2.00000
298 -18.9795 2.00000
299 -18.8541 2.00000
300 -18.7600 2.00000
301 -18.7014 2.00000
302 -18.4897 2.00000
303 -18.3834 2.00000
304 -18.1763 2.00000
305 -18.1570 2.00000
306 -17.8815 2.00000
307 -17.3314 2.00000
308 -16.6451 2.00000
309 -13.7313 2.00000
310 -13.5217 2.00000
311 -13.1480 2.00000
312 -12.9256 2.00000
313 -12.3887 2.00000
314 -12.3049 2.00000
315 -12.2157 2.00000
316 -12.2029 2.00000
317 -11.9526 2.00000
318 -11.8937 2.00000
319 -11.8889 2.00000
320 -11.8400 2.00000
321 -11.7932 2.00000
322 -11.7549 2.00000
323 -11.5172 2.00000
324 -11.4278 2.00000
325 -11.3331 2.00000
326 -11.2349 2.00000
327 -11.2277 2.00000
328 -11.0918 2.00000
329 -10.9777 2.00000
330 -10.8353 2.00000
331 -10.6931 2.00000
332 -10.6294 2.00000
333 -10.5893 2.00000
334 -10.4957 2.00000
335 -10.3855 2.00000
336 -10.3684 2.00000
337 -10.3278 2.00000
338 -10.2757 2.00000
339 -10.2061 2.00000
340 -10.1286 2.00000
341 -10.1143 2.00000
342 -10.0713 2.00000
343 -9.9833 2.00000
344 -9.9572 2.00000
345 -9.9360 2.00000
346 -9.8732 2.00000
347 -9.8024 2.00000
348 -9.7370 2.00000
349 -9.6889 2.00000
350 -9.6463 2.00000
351 -9.6046 2.00000
352 -9.5463 2.00000
353 -9.5093 2.00000
354 -9.4343 2.00000
355 -9.3959 2.00000
356 -9.3499 2.00000
357 -9.3192 2.00000
358 -9.2664 2.00000
359 -9.2047 2.00000
360 -9.1232 2.00000
361 -9.1047 2.00000
362 -9.0615 2.00000
363 -9.0111 2.00000
364 -8.9547 2.00000
365 -8.9214 2.00000
366 -8.8774 2.00000
367 -8.7949 2.00000
368 -8.6758 2.00000
369 -8.6325 2.00000
370 -8.6175 2.00000
371 -8.5889 2.00000
372 -8.4736 2.00000
373 -8.3448 2.00000
374 -8.3214 2.00000
375 -8.1886 2.00000
376 -8.1430 2.00000
377 -8.1149 2.00000
378 -7.9822 2.00000
379 -7.9292 2.00000
380 -7.9145 2.00000
381 -7.8824 2.00000
382 -7.8672 2.00000
383 -7.8347 2.00000
384 -7.7701 2.00000
385 -7.7559 2.00000
386 -7.7141 2.00000
387 -7.6856 2.00000
388 -7.6331 2.00000
389 -7.5936 2.00000
390 -7.5568 2.00000
391 -7.5084 2.00000
392 -7.4662 2.00000
393 -7.4005 2.00000
394 -7.3569 2.00000
395 -7.3318 2.00000
396 -7.2752 2.00000
397 -7.2025 2.00000
398 -7.1411 2.00000
399 -7.1345 2.00000
400 -7.1067 2.00000
401 -7.0909 2.00000
402 -7.0819 2.00000
403 -7.0285 2.00000
404 -7.0100 2.00000
405 -6.9884 2.00000
406 -6.9107 2.00000
407 -6.8893 2.00000
408 -6.8345 2.00000
409 -6.8142 2.00000
410 -6.7652 2.00000
411 -6.6945 2.00000
412 -6.6757 2.00000
413 -6.6439 2.00000
414 -6.5960 2.00000
415 -6.5749 2.00000
416 -6.5421 2.00000
417 -6.5020 2.00000
418 -6.4837 2.00000
419 -6.4230 2.00000
420 -6.4160 2.00000
421 -6.3823 2.00000
422 -6.3677 2.00000
423 -6.3344 2.00000
424 -6.3153 2.00000
425 -6.2984 2.00000
426 -6.2737 2.00000
427 -6.2566 2.00000
428 -6.2193 2.00000
429 -6.2110 2.00000
430 -6.1794 2.00000
431 -6.1637 2.00000
432 -6.1428 2.00000
433 -6.1026 2.00000
434 -6.0934 2.00000
435 -6.0618 2.00000
436 -6.0480 2.00000
437 -5.9922 2.00000
438 -5.9792 2.00000
439 -5.9522 2.00000
440 -5.9445 2.00000
441 -5.9365 2.00000
442 -5.8717 2.00000
443 -5.8448 2.00000
444 -5.8285 2.00000
445 -5.7969 2.00000
446 -5.7716 2.00000
447 -5.7565 2.00000
448 -5.7391 2.00000
449 -5.6990 2.00000
450 -5.6799 2.00000
451 -5.6592 2.00000
452 -5.6319 2.00000
453 -5.5926 2.00000
454 -5.5666 2.00000
455 -5.5565 2.00000
456 -5.5257 2.00000
457 -5.5175 2.00000
458 -5.5006 2.00000
459 -5.4634 2.00000
460 -5.4397 2.00000
461 -5.4173 2.00000
462 -5.3952 2.00000
463 -5.3838 2.00000
464 -5.3665 2.00000
465 -5.3224 2.00000
466 -5.3152 2.00000
467 -5.2986 2.00000
468 -5.2655 2.00000
469 -5.2368 2.00000
470 -5.2213 2.00000
471 -5.1976 2.00000
472 -5.1812 2.00000
473 -5.1463 2.00000
474 -5.1210 2.00000
475 -5.0899 2.00000
476 -5.0813 2.00000
477 -5.0550 2.00000
478 -5.0431 2.00000
479 -5.0063 2.00000
480 -4.9965 2.00000
481 -4.9807 2.00000
482 -4.9657 2.00000
483 -4.9394 2.00000
484 -4.9060 2.00000
485 -4.8987 2.00000
486 -4.8623 2.00000
487 -4.8450 2.00000
488 -4.8130 2.00000
489 -4.8056 2.00000
490 -4.7791 2.00000
491 -4.7554 2.00000
492 -4.7478 2.00000
493 -4.7070 2.00000
494 -4.6858 2.00000
495 -4.6749 2.00000
496 -4.6550 2.00000
497 -4.6206 2.00000
498 -4.5885 2.00000
499 -4.5700 2.00000
500 -4.5679 2.00000
501 -4.5247 2.00000
502 -4.5031 2.00000
503 -4.4665 2.00000
504 -4.4464 2.00000
505 -4.4211 2.00000
506 -4.4058 2.00000
507 -4.3493 2.00000
508 -4.3443 2.00000
509 -4.3125 2.00000
510 -4.2684 2.00000
511 -4.2246 2.00000
512 -4.2032 2.00000
513 -4.1973 2.00000
514 -4.1596 2.00000
515 -4.1559 2.00000
516 -4.1345 2.00000
517 -4.1062 2.00000
518 -4.0603 2.00000
519 -4.0512 2.00000
520 -4.0257 2.00000
521 -4.0122 2.00000
522 -3.9669 2.00000
523 -3.9223 2.00000
524 -3.9136 2.00000
525 -3.8797 2.00000
526 -3.8456 2.00000
527 -3.8189 2.00000
528 -3.7986 2.00000
529 -3.7934 2.00000
530 -3.7744 2.00000
531 -3.7497 2.00000
532 -3.7034 2.00000
533 -3.6882 2.00000
534 -3.6709 2.00000
535 -3.6566 2.00000
536 -3.6319 2.00000
537 -3.6034 2.00000
538 -3.5889 2.00000
539 -3.5662 2.00000
540 -3.5498 2.00000
541 -3.5229 2.00000
542 -3.4968 2.00000
543 -3.4844 2.00000
544 -3.4742 2.00000
545 -3.4436 2.00000
546 -3.4362 2.00000
547 -3.3835 2.00000
548 -3.3515 2.00000
549 -3.3470 2.00000
550 -3.3335 2.00000
551 -3.3088 2.00000
552 -3.2975 2.00000
553 -3.2904 2.00000
554 -3.2716 2.00000
555 -3.2328 2.00000
556 -3.2277 2.00000
557 -3.1873 2.00000
558 -3.1824 2.00000
559 -3.1538 2.00000
560 -3.1396 2.00000
561 -3.1200 2.00000
562 -3.0983 2.00000
563 -3.0710 2.00000
564 -3.0460 2.00000
565 -3.0347 2.00000
566 -3.0163 2.00000
567 -3.0023 2.00000
568 -2.9769 2.00000
569 -2.9634 2.00000
570 -2.9371 2.00000
571 -2.9091 2.00000
572 -2.8820 2.00000
573 -2.8722 2.00000
574 -2.8488 2.00000
575 -2.8112 2.00000
576 -2.7994 2.00000
577 -2.7754 2.00000
578 -2.7261 2.00000
579 -2.7085 2.00000
580 -2.6774 2.00000
581 -2.6519 2.00000
582 -2.6349 2.00000
583 -2.6155 2.00000
584 -2.6053 2.00000
585 -2.5720 2.00000
586 -2.5399 2.00000
587 -2.4864 2.00000
588 -2.4646 2.00000
589 -2.4521 2.00000
590 -2.4336 2.00000
591 -2.3814 2.00000
592 -2.3728 2.00000
593 -2.3289 2.00000
594 -2.3172 2.00000
595 -2.2769 2.00000
596 -2.2645 2.00000
597 -2.2507 2.00000
598 -2.2289 2.00000
599 -2.2238 2.00000
600 -2.1848 2.00000
601 -2.1594 2.00000
602 -2.1182 2.00000
603 -2.1132 2.00000
604 -2.0960 2.00000
605 -2.0625 2.00000
606 -2.0370 2.00000
607 -2.0062 2.00000
608 -1.9962 2.00000
609 -1.9762 2.00000
610 -1.9462 2.00000
611 -1.8945 2.00000
612 -1.8813 2.00000
613 -1.8425 2.00000
614 -1.8031 2.00000
615 -1.7876 2.00000
616 -1.7528 2.00000
617 -1.7393 2.00000
618 -1.6697 2.00000
619 -1.6430 2.00000
620 -1.6111 2.00000
621 -1.5894 2.00000
622 -1.5688 2.00000
623 -1.5058 2.00000
624 -1.4703 2.00000
625 -1.4527 2.00000
626 -1.4134 2.00000
627 -1.3796 2.00000
628 -1.3665 2.00000
629 -1.3133 2.00000
630 -1.2698 2.00000
631 -1.2390 2.00000
632 -1.2256 2.00000
633 -1.1983 2.00000
634 -1.0432 2.00000
635 -0.9953 2.00000
636 -0.9786 2.00000
637 -0.9378 2.00000
638 -0.8777 2.00000
639 -0.8564 2.00000
640 -0.8352 2.00000
641 -0.8169 2.00000
642 -0.7865 2.00001
643 -0.7396 2.00004
644 -0.7300 2.00005
645 -0.6553 2.00040
646 -0.6371 2.00065
647 -0.6255 2.00087
648 -0.6166 2.00107
649 -0.5990 2.00163
650 -0.5386 2.00596
651 -0.5105 2.01012
652 -0.4554 2.02454
653 -0.4215 2.03803
654 -0.4105 2.04296
655 -0.3267 2.07089
656 -0.3084 2.06735
657 -0.2346 1.95524
658 -0.1598 1.59605
659 -0.1426 1.47591
660 -0.1246 1.33875
661 -0.1025 1.15892
662 -0.0700 0.88511
663 -0.0279 0.54839
664 -0.0268 0.53979
665 0.0528 0.09316
666 0.0618 0.06214
667 0.2243 -0.05171
668 0.2679 -0.03222
669 0.3036 -0.01956
670 0.7179 -0.00000
671 0.7616 -0.00000
672 0.9023 -0.00000
673 0.9321 -0.00000
674 1.0413 -0.00000
675 1.1018 -0.00000
676 1.1588 -0.00000
677 1.2076 -0.00000
678 1.2694 -0.00000
679 1.3441 -0.00000
680 1.4063 -0.00000
681 1.4344 -0.00000
682 1.4497 -0.00000
683 1.6105 -0.00000
684 1.6500 -0.00000
685 1.7230 -0.00000
686 1.7369 -0.00000
687 1.7739 -0.00000
688 1.8160 -0.00000
689 1.8546 -0.00000
690 1.9003 -0.00000
691 1.9466 -0.00000
692 1.9789 -0.00000
693 1.9908 -0.00000
694 2.0393 -0.00000
695 2.0655 -0.00000
696 2.0980 -0.00000
697 2.1329 -0.00000
698 2.1699 -0.00000
699 2.2030 -0.00000
700 2.2209 -0.00000
701 2.2654 -0.00000
702 2.3086 -0.00000
703 2.3354 -0.00000
704 2.3507 -0.00000
705 2.4200 -0.00000
706 2.4321 -0.00000
707 2.4524 -0.00000
708 2.4557 -0.00000
709 2.5120 -0.00000
710 2.5483 -0.00000
711 2.5843 -0.00000
712 2.6143 -0.00000
713 2.6484 -0.00000
714 2.6729 -0.00000
715 2.7002 -0.00000
716 2.7229 -0.00000
717 2.7333 -0.00000
718 2.7873 -0.00000
719 2.8135 -0.00000
720 2.8304 -0.00000
721 2.8793 -0.00000
722 2.8980 -0.00000
723 2.9384 -0.00000
724 2.9591 -0.00000
725 2.9967 -0.00000
726 3.0600 -0.00000
727 3.0785 -0.00000
728 3.0878 -0.00000
729 3.1084 -0.00000
730 3.1810 -0.00000
731 3.2148 -0.00000
732 3.2254 -0.00000
733 3.2525 -0.00000
734 3.2631 -0.00000
735 3.2816 -0.00000
736 3.3199 -0.00000
737 3.3526 -0.00000
738 3.3764 -0.00000
739 3.4154 -0.00000
740 3.4519 -0.00000
741 3.4637 -0.00000
742 3.4871 -0.00000
743 3.5316 -0.00000
744 3.5482 -0.00000
745 3.5835 -0.00000
746 3.5904 -0.00000
747 3.6268 -0.00000
748 3.6342 -0.00000
749 3.6553 -0.00000
750 3.6698 -0.00000
751 3.6785 -0.00000
752 3.7118 -0.00000
753 3.7628 -0.00000
754 3.7957 -0.00000
755 3.8050 -0.00000
756 3.8111 -0.00000
757 3.8256 -0.00000
758 3.8397 -0.00000
759 3.8998 -0.00000
760 3.9312 -0.00000
761 3.9421 -0.00000
762 3.9560 -0.00000
763 3.9717 -0.00000
764 4.0090 -0.00000
765 4.0320 -0.00000
766 4.0491 -0.00000
767 4.0712 -0.00000
768 4.0911 -0.00000
769 4.0955 -0.00000
770 4.1145 -0.00000
771 4.1525 -0.00000
772 4.1776 -0.00000
773 4.1885 -0.00000
774 4.1925 -0.00000
775 4.2157 -0.00000
776 4.2313 -0.00000
777 4.2673 -0.00000
778 4.2732 -0.00000
779 4.2972 -0.00000
780 4.3239 -0.00000
781 4.3280 -0.00000
782 4.3478 -0.00000
783 4.3717 -0.00000
784 4.3797 -0.00000
785 4.4158 -0.00000
786 4.4337 -0.00000
787 4.4623 -0.00000
788 4.4736 -0.00000
789 4.4814 -0.00000
790 4.4853 -0.00000
791 4.5488 -0.00000
792 4.5831 -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
-26.926 -0.020 0.005 0.022 -0.000 6.529 0.009 -0.002
-0.020 -27.006 0.013 -0.004 -0.022 0.009 6.564 -0.006
0.005 0.013 -27.026 -0.009 -0.001 -0.002 -0.006 6.573
0.022 -0.004 -0.009 -27.000 -0.019 -0.009 0.002 0.004
-0.000 -0.022 -0.001 -0.019 -26.926 -0.000 0.009 0.001
6.529 0.009 -0.002 -0.009 -0.000 1.062 -0.003 0.001
0.009 6.564 -0.006 0.002 0.009 -0.003 1.050 0.002
-0.002 -0.006 6.573 0.004 0.001 0.001 0.002 1.046
-0.009 0.002 0.004 6.562 0.009 0.003 -0.001 -0.002
-0.000 0.009 0.001 0.009 6.529 0.000 -0.003 -0.000
0.000 0.000 0.001 0.002 -0.000 0.000 -0.004 0.008
0.000 0.000 0.001 0.002 -0.000 0.000 -0.005 0.010
0.004 0.011 0.001 0.000 0.001 0.003 0.000 -0.002
0.000 -0.001 0.013 0.003 0.000 -0.000 0.003 -0.001
-0.001 0.000 -0.002 0.012 0.003 0.003 -0.000 -0.002
0.006 0.017 0.002 0.000 0.002 0.005 0.001 -0.003
0.000 -0.002 0.020 0.005 0.001 -0.000 0.005 -0.001
-0.002 0.000 -0.003 0.019 0.005 0.006 -0.000 -0.004
total augmentation occupancy for first ion, spin component: 1
2.003 0.000 0.001 0.000 0.001 0.010 0.001 0.002 0.002 0.003 -0.005 0.003 -0.040 -0.001 -0.004 0.015
0.000 2.002 0.000 0.000 0.000 0.001 0.006 0.001 0.001 0.001 0.017 -0.013 -0.030 0.000 -0.002 0.014
0.001 0.000 2.003 0.000 0.000 0.002 0.001 0.012 0.003 0.002 -0.021 0.014 -0.015 0.005 0.029 0.003
0.000 0.000 0.000 2.004 -0.001 0.002 0.001 0.003 0.017 -0.002 -0.011 0.004 -0.005 0.036 -0.048 0.001
0.001 0.000 0.000 -0.001 2.003 0.003 0.001 0.002 -0.002 0.010 0.010 -0.008 -0.028 -0.008 0.020 0.007
0.010 0.001 0.002 0.002 0.003 0.028 0.010 0.009 0.008 0.011 -0.006 -0.006 -0.131 0.004 -0.007 0.018
0.001 0.006 0.001 0.001 0.001 0.010 0.019 0.006 0.005 0.004 0.016 -0.002 -0.057 0.016 -0.008 0.006
0.002 0.001 0.012 0.003 0.002 0.009 0.006 0.049 0.018 0.010 0.038 -0.054 -0.069 0.126 0.104 0.010
0.002 0.001 0.003 0.017 -0.002 0.008 0.005 0.018 0.064 -0.001 0.031 -0.047 -0.023 0.206 -0.113 0.002
0.003 0.001 0.002 -0.002 0.010 0.011 0.004 0.010 -0.001 0.028 0.033 -0.021 -0.124 -0.024 0.113 0.020
-0.005 0.017 -0.021 -0.011 0.010 -0.006 0.016 0.038 0.031 0.033 3.244 -0.947 0.248 -0.028 0.186 -0.065
0.003 -0.013 0.014 0.004 -0.008 -0.006 -0.002 -0.054 -0.047 -0.021 -0.947 0.540 -0.190 -0.154 -0.211 0.035
-0.040 -0.030 -0.015 -0.005 -0.028 -0.131 -0.057 -0.069 -0.023 -0.124 0.248 -0.190 1.785 0.163 -0.043 -0.260
-0.001 0.000 0.005 0.036 -0.008 0.004 0.016 0.126 0.206 -0.024 -0.028 -0.154 0.163 1.511 -0.076 -0.030
-0.004 -0.002 0.029 -0.048 0.020 -0.007 -0.008 0.104 -0.113 0.113 0.186 -0.211 -0.043 -0.076 1.934 0.014
0.015 0.014 0.003 0.001 0.007 0.018 0.006 0.010 0.002 0.020 -0.065 0.035 -0.260 -0.030 0.014 0.045
0.000 0.001 0.002 -0.010 0.002 -0.001 -0.004 -0.033 -0.043 0.003 0.001 0.043 -0.031 -0.319 -0.028 0.006
0.003 0.001 -0.012 0.019 -0.003 -0.001 0.001 -0.022 0.011 -0.020 -0.054 0.047 0.013 -0.027 -0.318 -0.002
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1535.24413 1535.24413 1535.24413
Ewald 327968.57765320695.20797************ 335.61079 1823.08691 807.61327
Hartree366529.51404360399.17952************ 7.84649 1536.53773 591.48400
E(xc) -6661.63288 -6666.35175 -6667.38430 0.56613 1.04386 0.20823
Local ************************676969.65934 -360.08418 -3352.73312 -1396.46284
n-local 2532.50626 2470.10931 2510.41649 24.94320 -4.16345 2.59419
augment 6765.29140 6761.07552 6772.66742 -0.05305 0.17443 -1.17111
Kinetic 11664.59576 11620.49982 11852.61723 0.66526 -5.50281 -4.01013
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9210616 -26.8303242 -4.8772662 9.4946439 -1.5564498 0.2556142
in kB -6.6604292 -6.8940646 -1.2532159 2.4396533 -0.3999305 0.0656802
external PRESSURE = -4.9359032 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6235.35
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 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.512E+02 0.331E+03 -.109E+04 0.462E+02 -.332E+03 0.108E+04 0.501E+01 0.160E+01 0.102E+02 -.510E-04 -.596E-03 -.876E-03
-.336E+03 0.477E+03 0.239E+04 0.337E+03 -.479E+03 -.239E+04 -.344E+00 0.931E+00 0.235E+01 0.186E-02 -.134E-02 -.616E-03
-.245E+03 0.426E+03 -.143E+04 0.256E+03 -.439E+03 0.144E+04 -.111E+02 0.128E+02 -.810E+01 0.142E-02 -.110E-02 -.365E-03
-.302E+03 0.318E+03 0.874E+03 0.302E+03 -.318E+03 -.876E+03 -.250E+00 -.841E+00 0.228E+01 0.386E-03 -.368E-03 0.431E-03
-.684E+02 0.586E+03 0.706E+03 0.680E+02 -.584E+03 -.707E+03 0.367E+00 -.214E+01 0.182E+01 0.540E-03 -.525E-03 -.193E-03
-.549E+02 0.483E+03 -.585E+03 0.490E+02 -.486E+03 0.590E+03 0.591E+01 0.261E+01 -.505E+01 0.285E-03 -.875E-03 0.400E-03
0.183E+03 0.518E+03 0.306E+04 -.184E+03 -.518E+03 -.307E+04 0.574E+00 -.343E+00 0.150E+02 0.206E-02 -.166E-02 -.102E-02
-.383E+03 -.167E+03 -.106E+04 0.383E+03 0.171E+03 0.107E+04 -.152E+00 -.378E+01 -.114E+02 0.622E-03 -.426E-03 0.333E-03
-.491E+02 -.173E+03 0.100E+04 0.483E+02 0.173E+03 -.100E+04 0.770E+00 0.217E+00 0.136E-01 -.206E-03 0.441E-03 -.541E-03
-.448E+03 -.213E+03 0.211E+04 0.449E+03 0.212E+03 -.211E+04 -.372E+00 0.889E+00 0.175E+01 -.149E-03 -.483E-03 -.375E-03
-.112E+03 -.116E+03 0.196E+04 0.112E+03 0.116E+03 -.196E+04 0.221E+00 0.802E-01 0.182E+01 0.540E-03 0.134E-02 -.718E-03
-.831E+01 -.225E+03 -.140E+04 0.689E+01 0.227E+03 0.137E+04 0.142E+01 -.174E+01 0.291E+02 0.216E-03 0.248E-03 -.477E-03
0.216E+03 -.156E+03 0.109E+04 -.217E+03 0.157E+03 -.109E+04 0.115E+01 -.654E+00 0.737E+00 0.213E-03 0.693E-03 0.131E-03
-.992E+02 -.182E+03 0.113E+04 0.997E+02 0.182E+03 -.113E+04 -.446E+00 -.729E+00 0.153E+01 -.136E-03 0.110E-02 0.673E-03
-.161E+03 -.189E+03 -.244E+03 0.160E+03 0.190E+03 0.244E+03 0.937E+00 -.289E+00 -.698E+00 0.413E-03 0.318E-03 0.567E-03
0.300E+02 -.797E+02 -.126E+04 -.306E+02 0.767E+02 0.124E+04 0.564E+00 0.295E+01 0.138E+02 0.186E-02 0.140E-02 -.358E-03
0.227E+03 0.139E+03 0.291E+04 -.228E+03 -.140E+03 -.293E+04 0.583E+00 0.451E+00 0.158E+02 -.209E-03 0.120E-02 -.239E-02
0.848E+02 0.673E+02 0.422E+03 -.848E+02 -.691E+02 -.421E+03 -.989E-02 0.176E+01 -.324E+00 0.603E-03 -.735E-03 0.796E-03
-.218E+03 0.141E+03 0.770E+03 0.218E+03 -.141E+03 -.771E+03 -.596E-01 -.558E+00 0.658E+00 -.113E-03 -.103E-02 0.299E-03
0.235E+03 -.245E+02 -.266E+03 -.233E+03 0.278E+02 0.268E+03 -.172E+01 -.333E+01 -.235E+01 0.202E-03 -.307E-05 -.607E-04
-.497E+02 -.365E+03 0.220E+04 0.494E+02 0.366E+03 -.221E+04 0.182E+00 -.447E+00 0.219E+01 0.959E-03 -.219E-03 0.596E-03
-.392E+03 -.253E+03 0.306E+04 0.393E+03 0.254E+03 -.308E+04 -.601E+00 -.731E+00 0.150E+02 0.588E-03 0.277E-03 -.121E-05
-.118E+03 0.119E+03 0.144E+04 0.117E+03 -.120E+03 -.144E+04 0.688E+00 0.296E+00 -.594E+00 0.882E-03 -.189E-02 0.344E-03
0.281E+02 0.322E+03 0.624E+03 -.282E+02 -.323E+03 -.626E+03 0.837E-01 0.425E+00 0.249E+01 -.339E-03 -.636E-03 -.682E-03
0.162E+03 0.871E+02 -.101E+04 -.165E+03 -.863E+02 0.100E+04 0.312E+01 -.770E+00 0.758E+01 0.517E-03 0.297E-03 -.302E-02
-.740E+02 0.114E+03 0.233E+04 0.738E+02 -.114E+03 -.233E+04 0.189E+00 0.477E+00 0.206E+01 -.215E-02 -.902E-03 -.766E-04
0.260E+03 -.338E+02 0.606E+03 -.260E+03 0.330E+02 -.607E+03 -.600E+00 0.763E+00 0.127E+01 -.234E-03 0.388E-03 -.908E-03
0.189E+03 -.149E+03 0.772E+03 -.187E+03 0.149E+03 -.772E+03 -.142E+01 0.451E+00 0.498E+00 -.721E-03 0.156E-03 -.839E-03
0.162E+03 0.112E+03 0.225E+04 -.162E+03 -.112E+03 -.225E+04 -.283E+00 -.151E+00 0.300E+01 -.554E-03 -.508E-03 -.136E-02
0.178E+03 -.177E+02 0.196E+04 -.178E+03 0.174E+02 -.196E+04 -.314E+00 0.270E+00 0.116E+01 -.115E-02 0.472E-03 -.101E-02
-.160E+03 -.185E+03 0.742E+03 0.161E+03 0.184E+03 -.743E+03 -.852E+00 0.726E+00 0.187E+01 0.164E-03 0.129E-02 0.217E-03
-.207E+03 -.422E+03 -.231E+03 0.210E+03 0.424E+03 0.235E+03 -.299E+01 -.190E+01 -.374E+01 -.654E-04 0.534E-03 0.377E-03
0.319E+03 -.374E+03 0.730E+03 -.319E+03 0.375E+03 -.733E+03 0.677E+00 -.565E+00 0.246E+01 -.530E-04 0.104E-02 -.505E-03
0.406E+03 -.179E+03 -.840E+03 -.411E+03 0.194E+03 0.848E+03 0.499E+01 -.150E+02 -.733E+01 0.351E-04 0.963E-03 -.642E-03
-.241E+03 -.298E+03 0.280E+04 0.242E+03 0.298E+03 -.282E+04 -.627E+00 -.433E+00 0.147E+02 0.997E-04 0.661E-03 -.104E-02
0.316E+03 -.382E+02 0.282E+04 -.316E+03 0.374E+02 -.283E+04 0.128E+00 0.656E+00 0.146E+02 -.620E-04 0.470E-03 -.537E-04
-.204E+03 -.329E+03 0.210E+04 0.206E+03 0.328E+03 -.210E+04 -.571E+00 0.478E+00 0.207E+01 0.127E-02 0.225E-02 -.950E-03
-.358E+03 -.494E+03 -.929E+03 0.356E+03 0.498E+03 0.939E+03 0.159E+01 -.464E+01 -.967E+01 0.610E-04 0.282E-03 0.116E-02
0.224E+03 -.415E+02 0.107E+04 -.226E+03 0.425E+02 -.107E+04 0.183E+01 -.993E+00 -.166E+00 -.184E-03 -.818E-03 0.599E-03
0.136E+02 -.299E+03 -.153E+03 -.148E+02 0.300E+03 0.156E+03 0.123E+01 -.116E+01 -.309E+01 -.115E-03 0.392E-03 0.949E-03
-.378E+03 -.777E+01 -.761E+03 0.377E+03 0.127E+02 0.750E+03 0.162E+01 -.494E+01 0.110E+02 -.610E-03 0.337E-03 -.123E-02
0.219E+03 -.154E+03 0.295E+04 -.220E+03 0.153E+03 -.297E+04 0.671E+00 0.637E+00 0.148E+02 0.688E-03 0.181E-02 -.407E-03
0.100E+03 0.702E+02 0.235E+04 -.100E+03 -.700E+02 -.235E+04 -.231E-02 -.219E+00 0.316E+01 -.107E-02 -.154E-03 0.965E-03
-.614E+02 -.480E+03 0.154E+04 0.604E+02 0.481E+03 -.154E+04 0.122E+01 -.173E+00 -.273E+00 -.322E-03 -.291E-03 0.693E-03
0.225E+03 0.575E+03 -.933E+03 -.221E+03 -.590E+03 0.934E+03 -.437E+01 0.144E+02 -.650E+00 0.122E-03 -.903E-03 0.427E-03
-.108E+03 0.470E+03 0.711E+02 0.107E+03 -.471E+03 -.720E+02 0.101E+01 0.154E+01 0.872E+00 -.456E-03 -.661E-03 0.641E-03
0.234E+03 0.213E+03 0.228E+04 -.235E+03 -.213E+03 -.228E+04 0.402E+00 -.126E+00 0.216E+01 -.203E-02 -.149E-02 -.480E-03
0.184E+03 0.127E+03 0.324E+04 -.184E+03 -.127E+03 -.326E+04 -.498E-01 -.887E-01 0.154E+02 -.137E-02 -.610E-03 0.135E-02
0.399E+02 0.212E+03 -.143E+03 -.431E+02 -.213E+03 0.145E+03 0.313E+01 0.102E+01 -.187E+01 -.314E-03 -.745E-03 -.280E-03
0.154E+03 0.618E+03 0.149E+04 -.155E+03 -.619E+03 -.149E+04 0.187E+00 0.229E+00 0.446E+00 0.115E-03 -.859E-03 0.127E-02
0.164E+03 -.124E+03 -.354E+03 -.163E+03 0.125E+03 0.355E+03 -.933E+00 -.417E+00 -.964E+00 0.697E-04 -.129E-03 -.244E-03
-.401E+02 -.128E+03 0.306E+04 0.403E+02 0.128E+03 -.307E+04 -.188E+00 0.175E+00 0.149E+02 -.585E-03 0.789E-05 -.398E-04
0.659E+02 -.257E+03 -.249E+03 -.625E+02 0.257E+03 0.252E+03 -.340E+01 -.270E+00 -.342E+01 0.439E-03 0.105E-02 0.190E-03
0.993E+01 -.331E+02 0.328E+04 -.100E+02 0.331E+02 -.330E+04 0.553E-01 0.530E-02 0.162E+02 0.307E-03 -.122E-03 -.498E-03
-.303E+02 0.569E+02 -.633E+02 0.308E+02 -.576E+02 0.636E+02 -.514E+00 0.644E+00 -.366E+00 0.455E-04 -.124E-03 -.372E-03
0.439E+02 0.212E+03 0.671E+03 -.439E+02 -.212E+03 -.672E+03 -.263E+00 -.268E+00 0.581E+00 0.283E-03 -.376E-03 0.201E-03
0.282E+01 0.207E+02 0.622E+03 -.270E+01 -.206E+02 -.622E+03 -.387E-01 -.412E-02 0.779E+00 0.484E-03 -.193E-03 -.148E-03
-.140E+02 0.126E+03 0.514E+03 0.142E+02 -.126E+03 -.515E+03 -.167E+00 0.509E-01 0.136E+01 0.282E-03 -.271E-03 0.492E-04
-.774E+02 -.109E+03 0.253E+03 0.770E+02 0.110E+03 -.253E+03 0.471E+00 -.334E-01 -.221E+00 0.138E-03 0.824E-04 -.804E-04
-.129E+03 0.207E+02 0.961E+01 0.131E+03 -.213E+02 -.958E+01 -.169E+01 0.602E+00 -.827E-02 0.178E-03 0.378E-04 -.479E-04
-.107E+03 -.375E+02 -.298E+03 0.107E+03 0.369E+02 0.300E+03 -.188E+00 0.650E+00 -.228E+01 0.155E-03 0.190E-05 0.131E-03
-.109E+03 -.592E+02 0.801E+03 0.109E+03 0.590E+02 -.804E+03 0.959E-02 0.322E+00 0.256E+01 0.214E-03 -.299E-03 0.603E-04
-.119E+03 -.735E+02 0.381E+03 0.119E+03 0.739E+02 -.380E+03 -.859E+00 -.511E+00 0.187E+00 0.975E-04 0.812E-04 -.223E-03
0.608E+02 0.166E+02 0.640E+03 -.610E+02 -.167E+02 -.640E+03 -.325E+00 0.189E-02 0.902E+00 -.330E-03 0.280E-03 -.283E-03
-.711E+02 -.770E+02 0.670E+03 0.711E+02 0.769E+02 -.670E+03 0.427E+00 0.219E+00 0.322E+00 -.179E-04 0.721E-05 -.589E-04
-.742E+01 -.326E+02 0.588E+03 0.694E+01 0.324E+02 -.588E+03 0.552E+00 0.823E-01 -.412E-01 -.131E-03 0.357E-03 -.766E-04
0.846E+02 -.130E+01 -.250E+03 -.840E+02 0.388E+00 0.245E+03 -.642E+00 0.927E+00 0.452E+01 0.443E-03 -.578E-03 -.188E-02
0.824E+01 0.143E+03 -.495E+02 -.814E+01 -.141E+03 0.492E+02 -.115E+00 -.122E+01 0.330E+00 0.514E-04 -.192E-03 0.403E-04
0.347E+02 0.131E+03 0.241E+03 -.356E+02 -.131E+03 -.242E+03 0.901E+00 -.536E+00 0.125E+01 -.172E-03 -.192E-03 0.152E-03
-.319E+02 0.582E+02 0.918E+03 0.316E+02 -.578E+02 -.921E+03 0.214E+00 -.377E+00 0.272E+01 -.478E-04 -.450E-03 0.132E-03
-.236E+02 0.783E+02 0.408E+03 0.244E+02 -.780E+02 -.407E+03 -.642E+00 -.268E+00 0.811E+00 -.311E-03 -.223E-03 -.806E-04
0.427E+02 0.457E+02 -.165E+03 -.441E+02 -.443E+02 0.164E+03 0.139E+01 -.146E+01 0.102E+01 0.269E-03 -.787E-03 -.172E-02
0.164E+02 0.450E+02 -.505E+02 -.161E+02 -.462E+02 0.522E+02 -.283E+00 0.120E+01 -.169E+01 -.873E-04 -.762E-04 -.282E-03
0.113E+03 0.290E+02 -.648E+02 -.114E+03 -.304E+02 0.659E+02 0.111E+01 0.136E+01 -.999E+00 -.685E-04 -.133E-04 -.333E-03
0.121E+03 -.354E+02 -.242E+03 -.121E+03 0.335E+02 0.244E+03 0.760E+00 0.194E+01 -.254E+01 -.190E-03 -.161E-03 -.129E-03
-.502E+00 0.121E+03 0.416E+03 0.301E+00 -.121E+03 -.416E+03 0.304E-01 -.882E-01 0.773E+00 0.613E-04 -.227E-03 -.319E-03
0.932E+02 0.437E+02 0.806E+03 -.935E+02 -.440E+02 -.809E+03 -.958E-01 0.136E+00 0.271E+01 0.320E-03 -.207E-03 0.673E-05
0.100E+02 0.380E+01 0.882E+03 -.990E+01 -.387E+01 -.886E+03 -.129E+00 0.864E-01 0.285E+01 -.467E-03 -.147E-03 0.833E-04
0.726E+02 -.209E+02 0.386E+03 -.723E+02 0.208E+02 -.386E+03 -.162E+00 -.296E+00 0.140E+01 -.197E-03 0.787E-04 -.369E-03
0.384E+02 -.888E+02 -.262E+03 -.418E+02 0.853E+02 0.261E+03 0.335E+01 0.349E+01 0.658E+00 -.428E-03 0.772E-03 0.975E-03
0.879E+02 -.694E+02 -.140E+03 -.843E+02 0.709E+02 0.139E+03 -.356E+01 -.153E+01 0.266E+00 -.691E-04 0.151E-03 -.353E-04
0.202E+02 -.747E+02 0.531E+03 -.201E+02 0.749E+02 -.531E+03 -.759E-02 -.304E+00 0.709E+00 0.168E-03 0.331E-03 -.303E-03
0.630E+02 -.399E+02 0.437E+03 -.631E+02 0.397E+02 -.437E+03 -.750E-01 -.309E-01 -.258E+00 0.181E-03 0.125E-03 -.261E-03
0.141E+02 -.122E+03 0.431E+03 -.151E+02 0.122E+03 -.432E+03 0.985E+00 0.231E+00 0.187E+01 0.119E-03 0.334E-03 -.263E-03
-.660E+02 -.895E+02 0.168E+03 0.676E+02 0.905E+02 -.167E+03 -.158E+01 -.107E+01 -.449E+00 0.173E-04 0.202E-04 0.137E-03
-.621E+02 -.442E+02 -.104E+02 0.623E+02 0.431E+02 0.967E+01 -.151E+00 0.107E+01 0.732E+00 -.131E-03 0.182E-03 0.149E-03
0.102E+03 -.865E+02 0.671E+03 -.103E+03 0.869E+02 -.672E+03 -.181E+00 -.158E+00 0.452E+00 -.740E-05 0.283E-03 -.317E-04
-.381E+02 0.566E+00 0.479E+03 0.381E+02 -.116E+01 -.480E+03 0.204E+00 0.207E+00 0.974E+00 -.133E-04 0.448E-03 -.688E-04
0.319E+02 -.347E+02 0.824E+03 -.320E+02 0.348E+02 -.826E+03 0.102E+00 -.173E+00 0.223E+01 -.127E-03 0.209E-03 -.101E-03
0.276E+02 -.465E+02 0.535E+03 -.273E+02 0.473E+02 -.535E+03 -.518E+00 -.444E+00 -.521E+00 -.111E-04 -.382E-03 -.216E-04
-.590E+02 0.752E+02 0.848E+03 0.592E+02 -.752E+02 -.851E+03 0.918E-01 -.271E-01 0.258E+01 -.188E-03 -.370E-03 0.325E-03
-.515E+02 -.638E+01 0.446E+03 0.512E+02 0.638E+01 -.445E+03 0.204E+00 0.196E+00 -.110E+00 -.142E-03 -.132E-03 -.626E-04
0.444E+02 0.457E+02 0.477E+03 -.431E+02 -.453E+02 -.478E+03 -.166E+01 -.546E+00 0.104E+01 -.149E-03 0.151E-03 -.291E-03
-.680E+02 -.541E+02 0.833E+03 0.684E+02 0.539E+02 -.836E+03 0.174E-01 0.247E+00 0.268E+01 -.339E-04 0.464E-03 -.127E-03
-.467E+02 -.882E+02 -.582E+02 0.465E+02 0.880E+02 0.579E+02 0.136E+00 0.178E+00 0.296E+00 0.314E-05 -.197E-03 -.118E-04
0.383E+02 -.754E+02 0.370E+03 -.402E+02 0.749E+02 -.370E+03 0.222E+01 0.811E+00 -.230E+00 0.395E-04 0.379E-03 0.922E-05
0.744E+02 0.171E+03 -.775E+03 -.750E+02 -.190E+03 0.769E+03 0.584E+00 0.186E+02 0.582E+01 0.296E-03 -.257E-03 -.338E-03
0.698E+02 0.525E+02 -.880E+03 -.652E+02 -.566E+02 0.876E+03 -.453E+01 0.406E+01 0.386E+01 -.334E-03 0.643E-04 0.292E-03
0.533E+02 0.119E+03 -.114E+04 -.577E+02 -.120E+03 0.115E+04 0.443E+01 0.313E+00 -.839E+01 -.200E-03 -.373E-03 -.624E-03
-.288E+02 0.476E+02 -.116E+04 0.302E+02 -.566E+02 0.117E+04 -.138E+01 0.905E+01 -.627E+01 -.158E-03 0.367E-03 -.707E-03
-.947E+02 0.562E+02 -.911E+03 0.875E+02 -.533E+02 0.911E+03 0.720E+01 -.293E+01 0.992E-01 0.601E-04 -.221E-03 -.521E-04
-.119E+03 -.982E+02 -.851E+03 0.122E+03 0.979E+02 0.846E+03 -.324E+01 0.306E+00 0.502E+01 0.101E-03 0.379E-03 -.302E-03
-.416E+02 -.310E+02 -.957E+03 0.452E+02 0.280E+02 0.962E+03 -.364E+01 0.297E+01 -.495E+01 0.130E-03 0.135E-03 -.856E-03
-.501E+02 -.762E+02 -.952E+03 0.518E+02 0.780E+02 0.951E+03 -.176E+01 -.185E+01 0.142E+01 -.196E-03 0.293E-03 -.605E-03
-.798E+02 -.166E+02 -.102E+04 0.786E+02 0.903E+01 0.101E+04 0.114E+01 0.759E+01 0.301E+01 0.269E-03 -.721E-04 -.106E-02
-.431E+02 -.790E+02 -.944E+03 0.471E+02 0.822E+02 0.934E+03 -.394E+01 -.317E+01 0.971E+01 0.252E-03 -.140E-03 -.640E-03
-.682E+02 -.564E+02 -.874E+03 0.628E+02 0.569E+02 0.871E+03 0.538E+01 -.489E+00 0.217E+01 0.126E-04 -.290E-03 -.814E-03
-.170E+02 0.306E+02 -.117E+04 0.167E+02 -.230E+02 0.118E+04 0.294E+00 -.751E+01 -.111E+02 0.285E-04 -.205E-03 -.106E-02
0.424E+02 -.142E+03 -.945E+03 -.371E+02 0.151E+03 0.951E+03 -.536E+01 -.900E+01 -.586E+01 -.187E-03 -.667E-03 -.614E-03
0.244E+02 -.922E+01 -.595E+03 -.232E+02 0.148E+02 0.606E+03 -.122E+01 -.554E+01 -.111E+02 -.491E-03 -.281E-03 -.783E-03
-.104E+02 -.150E+03 -.101E+04 0.121E+02 0.157E+03 0.101E+04 -.171E+01 -.694E+01 0.587E+00 0.417E-03 -.287E-03 -.637E-03
-.104E+03 0.208E+02 -.112E+04 0.128E+03 -.256E+02 0.113E+04 -.238E+02 0.479E+01 -.138E+02 -.131E-02 0.556E-03 -.149E-02
0.403E+02 0.712E+02 -.812E+03 -.403E+02 -.614E+02 0.806E+03 -.178E-01 -.983E+01 0.611E+01 0.912E-04 -.494E-03 0.725E-04
0.967E+02 -.819E+02 -.110E+04 -.105E+03 0.763E+02 0.112E+04 0.870E+01 0.562E+01 -.228E+02 0.553E-03 0.791E-03 -.747E-03
0.251E+03 0.164E+03 -.104E+04 -.273E+03 -.158E+03 0.105E+04 0.217E+02 -.672E+01 -.639E+01 0.131E-02 -.522E-03 -.205E-03
0.734E+02 -.131E+03 -.835E+03 -.719E+02 0.131E+03 0.832E+03 -.154E+01 -.187E-01 0.309E+01 0.190E-03 0.746E-03 0.114E-03
-.131E+03 -.917E+01 -.107E+04 0.129E+03 0.150E+02 0.108E+04 0.145E+01 -.587E+01 -.640E+01 0.208E-03 -.993E-04 -.158E-03
0.124E+03 0.830E+02 -.953E+03 -.116E+03 -.838E+02 0.961E+03 -.800E+01 0.723E+00 -.767E+01 0.105E-03 0.156E-03 -.421E-03
0.439E+02 -.226E+03 -.103E+04 -.454E+02 0.223E+03 0.104E+04 0.148E+01 0.250E+01 -.898E+01 -.192E-04 -.796E-04 -.669E-03
-.204E+03 0.153E+02 -.112E+04 0.203E+03 -.103E+02 0.113E+04 0.982E+00 -.501E+01 -.158E+02 0.962E-04 0.145E-03 -.843E-03
-.223E+02 -.127E+02 -.108E+04 0.192E+02 0.148E+02 0.108E+04 0.313E+01 -.206E+01 -.486E+01 -.223E-03 0.363E-03 -.442E-03
0.953E+02 0.488E+02 -.101E+04 -.975E+02 -.605E+02 0.102E+04 0.217E+01 0.117E+02 -.116E+02 -.181E-03 0.519E-03 -.109E-02
0.117E+03 -.731E+02 -.569E+03 -.134E+03 0.635E+02 0.563E+03 0.174E+02 0.965E+01 0.604E+01 -.729E-03 0.240E-03 -.110E-05
0.601E+02 -.842E+02 -.680E+03 -.596E+02 0.906E+02 0.681E+03 -.515E+00 -.643E+01 -.156E+01 -.318E-03 -.882E-04 -.276E-03
0.657E+02 -.107E+03 -.736E+03 -.599E+02 0.107E+03 0.740E+03 -.579E+01 0.615E-03 -.423E+01 -.180E-03 0.213E-03 -.216E-03
-.115E+02 -.172E+02 -.526E+03 0.577E+01 0.312E+02 0.539E+03 0.571E+01 -.140E+02 -.133E+02 -.334E-04 -.264E-03 -.288E-03
-.460E+01 0.112E+03 -.893E+03 0.484E+01 -.113E+03 0.883E+03 -.234E+00 0.136E+01 0.957E+01 -.247E-03 -.108E-03 -.697E-03
0.476E+02 -.934E+02 -.103E+04 -.539E+02 0.101E+03 0.105E+04 0.632E+01 -.759E+01 -.111E+02 -.541E-03 -.462E-03 -.763E-03
-.959E+02 0.488E+02 -.105E+04 0.982E+02 -.504E+02 0.106E+04 -.232E+01 0.168E+01 -.374E+01 -.270E-04 -.389E-03 -.340E-03
0.365E+01 0.350E+02 -.800E+03 0.433E+01 -.352E+02 0.809E+03 -.796E+01 0.210E+00 -.862E+01 -.806E-03 -.679E-04 -.445E-03
-.613E+02 0.132E+03 -.101E+04 0.606E+02 -.135E+03 0.101E+04 0.730E+00 0.371E+01 0.113E+01 0.519E-03 -.135E-03 0.204E-03
0.944E+02 0.756E+02 -.735E+03 -.105E+03 -.763E+02 0.725E+03 0.101E+02 0.650E+00 0.943E+01 0.173E-03 0.201E-03 0.312E-03
0.248E+02 -.943E+02 -.963E+03 -.568E+01 0.826E+02 0.948E+03 -.191E+02 0.117E+02 0.150E+02 0.405E-03 -.237E-03 -.223E-02
0.456E+02 0.548E+02 -.443E+03 -.457E+02 -.574E+02 0.442E+03 0.924E-01 0.261E+01 0.153E+01 -.331E-04 0.366E-04 -.484E-03
-.393E+02 -.496E+02 -.447E+03 0.401E+02 0.501E+02 0.446E+03 -.804E+00 -.581E+00 0.952E+00 0.575E-03 -.342E-03 -.151E-03
-.693E+02 -.716E+02 -.366E+03 0.698E+02 0.685E+02 0.364E+03 -.559E+00 0.306E+01 0.228E+01 0.698E-03 0.968E-03 0.148E-04
-.415E+02 -.414E+02 -.413E+03 0.408E+02 0.458E+02 0.415E+03 0.698E+00 -.442E+01 -.193E+01 0.284E-03 -.177E-03 -.806E-04
0.358E+02 -.765E+02 -.318E+03 -.356E+02 0.795E+02 0.316E+03 -.229E+00 -.298E+01 0.150E+01 -.377E-03 -.395E-03 -.227E-03
0.339E+02 -.620E+02 -.516E+03 -.309E+02 0.669E+02 0.518E+03 -.300E+01 -.481E+01 -.284E+01 0.247E-03 -.280E-03 0.885E-04
0.203E+02 0.214E+02 -.443E+03 -.141E+02 -.179E+02 0.445E+03 -.624E+01 -.345E+01 -.161E+01 -.127E-02 0.335E-03 0.144E-03
-.115E+02 0.430E+02 -.558E+03 0.118E+02 -.430E+02 0.556E+03 -.256E+00 -.869E-02 0.210E+01 -.356E-03 0.396E-03 -.125E-03
0.288E+02 0.959E+02 -.551E+03 -.276E+02 -.917E+02 0.551E+03 -.116E+01 -.425E+01 -.387E+00 0.288E-03 -.767E-03 0.213E-03
-.897E+01 0.193E+02 -.567E+03 0.106E+02 -.191E+02 0.571E+03 -.168E+01 -.175E+00 -.414E+01 -.786E-03 -.268E-03 -.256E-03
0.288E+02 0.528E+01 -.330E+03 -.310E+02 -.596E+01 0.332E+03 0.219E+01 0.683E+00 -.245E+01 0.545E-03 0.755E-04 0.616E-04
-.993E+01 -.227E+02 -.583E+03 0.107E+02 0.266E+02 0.587E+03 -.790E+00 -.388E+01 -.361E+01 0.357E-03 0.502E-04 -.545E-03
-.490E+02 0.193E+02 -.491E+03 0.467E+02 -.205E+02 0.488E+03 0.233E+01 0.116E+01 0.242E+01 -.416E-03 -.348E-03 0.725E-03
0.369E+02 0.593E+01 -.464E+03 -.414E+02 -.776E+01 0.463E+03 0.443E+01 0.184E+01 0.169E+01 0.155E-03 0.680E-03 -.164E-03
0.366E+02 -.149E+02 -.435E+03 -.316E+02 0.149E+02 0.437E+03 -.501E+01 0.735E-01 -.192E+01 -.661E-03 0.444E-03 -.484E-03
0.740E+01 -.545E+02 -.508E+03 -.821E+01 0.526E+02 0.514E+03 0.822E+00 0.194E+01 -.554E+01 -.722E-03 -.557E-03 -.797E-03
0.116E+02 -.287E+02 -.409E+03 -.131E+02 0.272E+02 0.406E+03 0.155E+01 0.143E+01 0.295E+01 0.380E-03 -.769E-03 -.659E-04
-.226E+02 -.975E+00 -.561E+03 0.227E+02 -.196E+01 0.566E+03 -.446E-01 0.292E+01 -.484E+01 -.501E-03 0.371E-03 -.741E-03
-.292E+02 0.414E+02 -.501E+03 0.281E+02 -.437E+02 0.504E+03 0.111E+01 0.229E+01 -.282E+01 0.424E-03 -.888E-04 -.363E-03
-.180E+01 0.166E+01 -.508E+03 0.406E+01 -.364E+00 0.511E+03 -.228E+01 -.131E+01 -.349E+01 -.346E-03 0.783E-03 0.666E-03
-.967E+01 0.469E+02 -.582E+03 0.787E+01 -.453E+02 0.585E+03 0.180E+01 -.158E+01 -.287E+01 0.343E-03 -.529E-03 0.433E-03
-.228E+02 0.170E+00 -.580E+03 0.220E+02 0.348E+00 0.587E+03 0.819E+00 -.521E+00 -.605E+01 0.132E-03 0.185E-03 -.600E-03
-.472E+02 -.878E+01 -.536E+03 0.473E+02 0.106E+02 0.540E+03 -.153E+00 -.184E+01 -.398E+01 -.249E-04 -.184E-03 -.102E-02
0.705E+01 -.104E+02 -.573E+03 -.649E+01 0.987E+01 0.574E+03 -.564E+00 0.542E+00 -.769E+00 0.232E-05 -.222E-03 -.531E-03
0.148E+02 -.650E+02 -.753E+03 -.157E+02 0.632E+02 0.750E+03 0.814E+00 0.181E+01 0.360E+01 0.353E-03 -.762E-04 -.276E-03
0.142E+02 0.760E+02 -.829E+03 -.175E+02 -.779E+02 0.823E+03 0.331E+01 0.191E+01 0.517E+01 -.264E-04 -.150E-03 -.608E-03
-.265E+02 0.421E+02 -.809E+03 0.259E+02 -.409E+02 0.805E+03 0.632E+00 -.126E+01 0.438E+01 0.136E-03 0.982E-04 -.958E-03
-.385E+02 -.526E+02 -.732E+03 0.391E+02 0.525E+02 0.727E+03 -.601E+00 0.980E-01 0.479E+01 0.745E-04 0.240E-03 -.799E-03
0.377E+02 -.102E+03 -.724E+03 -.374E+02 0.105E+03 0.719E+03 -.316E+00 -.266E+01 0.492E+01 -.780E-04 -.124E-03 -.117E-02
-.129E+02 0.239E+02 -.790E+03 0.142E+02 -.263E+02 0.786E+03 -.137E+01 0.244E+01 0.399E+01 -.159E-03 0.132E-03 -.586E-03
0.575E+01 0.647E+02 -.773E+03 -.747E+01 -.646E+02 0.769E+03 0.173E+01 -.144E+00 0.417E+01 -.289E-04 0.359E-04 -.531E-03
0.158E+02 0.431E+02 -.824E+03 -.166E+02 -.433E+02 0.819E+03 0.785E+00 0.269E+00 0.446E+01 0.546E-04 -.238E-03 -.487E-03
0.178E+02 0.336E+02 -.765E+03 -.177E+02 -.341E+02 0.760E+03 -.330E-01 0.523E+00 0.471E+01 -.106E-04 0.166E-04 -.755E-03
0.250E+01 -.246E+02 -.723E+03 -.396E+01 0.253E+02 0.718E+03 0.147E+01 -.679E+00 0.475E+01 -.633E-04 0.180E-04 -.122E-02
-.532E+01 -.361E+02 -.692E+03 0.585E+01 0.367E+02 0.688E+03 -.521E+00 -.589E+00 0.360E+01 -.301E-04 -.481E-04 -.391E-03
0.663E+01 0.354E+02 -.728E+03 -.593E+01 -.393E+02 0.734E+03 -.695E+00 0.397E+01 -.643E+01 -.111E-03 0.628E-03 -.260E-02
-.123E+03 0.113E+03 -.712E+03 0.124E+03 -.113E+03 0.712E+03 -.111E+01 0.248E+00 0.492E+00 -.164E-03 0.315E-03 -.143E-02
-.344E+01 -.101E+03 -.717E+03 0.388E+01 0.102E+03 0.717E+03 -.449E+00 -.941E+00 -.334E+00 0.744E-04 0.115E-03 -.960E-03
0.129E+03 0.106E+03 -.709E+03 -.130E+03 -.106E+03 0.708E+03 0.988E+00 0.693E+00 0.644E+00 -.523E-04 0.126E-03 -.122E-02
0.302E+02 -.368E+02 -.186E+03 -.345E+02 0.401E+02 0.186E+03 0.429E+01 -.337E+01 0.879E+00 0.210E-03 -.888E-04 -.325E-04
0.107E+02 0.127E+01 -.225E+03 -.114E+02 -.366E+01 0.230E+03 0.643E+00 0.239E+01 -.459E+01 0.804E-04 0.197E-04 -.171E-03
-.302E+02 -.413E+02 -.194E+03 0.344E+02 0.444E+02 0.194E+03 -.418E+01 -.306E+01 -.481E+00 0.995E-05 -.307E-04 -.931E-04
-.271E+02 -.654E+01 -.230E+03 0.306E+02 0.923E+01 0.232E+03 -.352E+01 -.268E+01 -.186E+01 -.252E-03 -.195E-03 -.238E-03
0.302E+02 -.301E+01 -.234E+03 -.340E+02 0.506E+01 0.237E+03 0.372E+01 -.205E+01 -.325E+01 0.221E-03 -.154E-03 -.360E-03
-.102E+02 0.585E+02 -.221E+03 0.115E+02 -.634E+02 0.223E+03 -.131E+01 0.495E+01 -.190E+01 -.723E-04 0.278E-03 -.272E-03
-.378E+02 -.176E+02 -.223E+03 0.410E+02 0.206E+02 0.226E+03 -.323E+01 -.299E+01 -.287E+01 -.349E-04 -.444E-04 -.329E-03
0.272E+02 0.183E+02 -.217E+03 -.320E+02 -.183E+02 0.220E+03 0.472E+01 0.810E-02 -.257E+01 0.127E-03 -.879E-06 -.329E-03
-.180E+02 0.514E+02 -.212E+03 0.199E+02 -.563E+02 0.213E+03 -.186E+01 0.497E+01 -.315E+00 -.246E-04 0.967E-04 -.233E-03
-.394E+02 -.375E+02 -.198E+03 0.431E+02 0.404E+02 0.200E+03 -.377E+01 -.289E+01 -.235E+01 -.236E-04 0.517E-04 -.173E-03
0.314E+02 -.414E+02 -.191E+03 -.359E+02 0.435E+02 0.193E+03 0.454E+01 -.215E+01 -.154E+01 0.705E-04 0.411E-04 -.199E-03
-.214E+02 0.346E+02 -.196E+03 0.218E+02 -.395E+02 0.198E+03 -.398E+00 0.487E+01 -.207E+01 0.223E-04 0.108E-03 -.231E-03
-.317E+02 -.257E+02 -.200E+03 0.364E+02 0.249E+02 0.202E+03 -.465E+01 0.838E+00 -.230E+01 -.221E-04 -.498E-05 -.302E-03
0.262E+02 -.530E+02 -.207E+03 -.285E+02 0.565E+02 0.210E+03 0.236E+01 -.353E+01 -.325E+01 0.933E-05 -.506E-04 -.314E-03
0.404E+02 0.124E+02 -.181E+03 -.437E+02 -.165E+02 0.181E+03 0.324E+01 0.411E+01 -.197E+00 0.138E-04 0.229E-04 -.344E-03
0.121E+02 -.331E+02 -.192E+03 -.137E+02 0.380E+02 0.191E+03 0.164E+01 -.489E+01 0.101E+01 0.839E-05 -.728E-04 -.119E-03
0.303E+02 0.245E+02 -.218E+03 -.343E+02 -.269E+02 0.220E+03 0.397E+01 0.241E+01 -.253E+01 0.620E-05 0.546E-04 -.146E-03
-.363E+02 0.423E+01 -.223E+03 0.402E+02 -.394E+01 0.226E+03 -.390E+01 -.292E+00 -.356E+01 -.623E-04 0.355E-04 -.147E-03
0.206E+02 0.437E+00 -.220E+03 -.231E+02 0.233E+01 0.224E+03 0.254E+01 -.277E+01 -.369E+01 0.746E-04 -.109E-03 -.339E-03
-.474E+01 0.543E+02 -.217E+03 0.521E+01 -.592E+02 0.219E+03 -.464E+00 0.483E+01 -.203E+01 -.188E-04 0.133E-03 -.200E-03
-.345E+02 0.367E+01 -.193E+03 0.395E+02 -.182E+01 0.193E+03 -.506E+01 -.185E+01 0.546E+00 -.148E-03 -.310E-04 -.136E-03
-.360E+02 -.138E+02 -.220E+03 0.400E+02 0.168E+02 0.221E+03 -.405E+01 -.295E+01 -.162E+01 -.149E-03 -.179E-03 -.199E-03
0.424E+02 -.278E+01 -.225E+03 -.468E+02 0.470E+01 0.227E+03 0.439E+01 -.193E+01 -.232E+01 0.193E-03 -.147E-03 -.230E-03
-.154E+01 0.450E+02 -.221E+03 0.256E+01 -.498E+02 0.223E+03 -.102E+01 0.479E+01 -.210E+01 -.474E-04 0.178E-03 -.225E-03
0.453E+02 -.139E+02 -.203E+03 -.498E+02 0.162E+02 0.205E+03 0.443E+01 -.227E+01 -.176E+01 -.577E-05 0.820E-05 -.177E-03
-.295E-01 0.510E+02 -.208E+03 0.317E+00 -.557E+02 0.211E+03 -.290E+00 0.478E+01 -.233E+01 0.152E-04 -.405E-04 -.113E-03
-.262E+02 -.950E+01 -.200E+03 0.302E+02 0.123E+02 0.202E+03 -.403E+01 -.285E+01 -.188E+01 -.185E-04 -.252E-04 -.179E-03
-.381E+01 -.527E+02 -.196E+03 0.431E+01 0.575E+02 0.198E+03 -.493E+00 -.477E+01 -.230E+01 -.471E-04 0.175E-04 -.276E-03
0.296E+02 0.232E+02 -.201E+03 -.332E+02 -.259E+02 0.204E+03 0.356E+01 0.266E+01 -.284E+01 -.504E-05 0.244E-04 -.275E-03
-.285E+02 0.166E+02 -.185E+03 0.330E+02 -.191E+02 0.186E+03 -.450E+01 0.253E+01 -.710E+00 -.339E-04 0.767E-05 -.332E-03
0.124E+02 -.495E+02 -.186E+03 -.136E+02 0.542E+02 0.188E+03 0.114E+01 -.472E+01 -.227E+01 -.963E-05 -.239E-04 -.459E-04
0.368E+02 0.147E+02 -.179E+03 -.412E+02 -.178E+02 0.179E+03 0.436E+01 0.312E+01 -.421E+00 0.447E-04 0.166E-04 -.742E-04
-.388E+02 0.116E+02 -.188E+03 0.425E+02 -.138E+02 0.191E+03 -.379E+01 0.216E+01 -.294E+01 -.772E-04 0.323E-04 -.955E-04
-.641E+02 -.135E+02 -.174E+03 0.686E+02 0.167E+02 0.173E+03 -.450E+01 -.321E+01 0.951E+00 0.381E-04 0.913E-04 -.332E-03
-.106E+02 0.557E+02 -.151E+03 0.103E+02 -.594E+02 0.147E+03 0.333E+00 0.371E+01 0.416E+01 -.255E-04 0.112E-04 -.369E-03
-.281E+02 0.505E+02 -.207E+03 0.291E+02 -.534E+02 0.211E+03 -.950E+00 0.292E+01 -.461E+01 0.226E-04 -.586E-04 -.719E-04
-.744E+01 0.133E+02 -.190E+03 0.805E+01 -.158E+02 0.195E+03 -.610E+00 0.246E+01 -.492E+01 0.407E-04 -.851E-04 0.247E-03
0.498E+02 -.498E+02 -.171E+03 -.544E+02 0.530E+02 0.171E+03 0.454E+01 -.312E+01 -.453E+00 -.137E-03 0.128E-03 -.152E-03
-.435E+02 -.507E+02 -.167E+03 0.480E+02 0.541E+02 0.166E+03 -.447E+01 -.335E+01 0.676E+00 0.184E-03 0.174E-03 -.219E-03
0.697E+02 -.170E+02 -.177E+03 -.743E+02 0.200E+02 0.177E+03 0.464E+01 -.298E+01 -.398E+00 -.821E-04 0.360E-04 -.256E-03
0.130E+02 0.492E+02 -.201E+03 -.125E+02 -.522E+02 0.206E+03 -.445E+00 0.292E+01 -.466E+01 -.453E-04 -.101E-03 0.228E-06
0.241E+02 0.549E+02 -.149E+03 -.250E+02 -.585E+02 0.145E+03 0.867E+00 0.359E+01 0.428E+01 -.113E-04 -.847E-05 -.318E-03
0.461E+02 -.874E+02 -.184E+03 -.497E+02 0.944E+02 0.185E+03 0.360E+01 -.702E+01 -.145E+01 0.328E-03 -.593E-03 -.478E-03
-----------------------------------------------------------------------------------------------
-.106E+02 0.501E+01 -.505E+02 -.189E-11 0.455E-12 0.327E-10 0.108E+02 -.527E+01 0.506E+02 0.284E-02 -.204E-02 -.610E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.01529 1.55911 10.55468 0.026947 -0.031110 -0.017435
4.13555 0.77786 4.91838 0.689687 -0.332280 0.004776
9.38096 18.72767 11.15188 0.032154 -0.023186 -0.006522
8.65732 16.37443 7.74350 0.005972 -0.007655 0.039122
-0.13279 17.72256 7.76515 0.023013 -0.005091 -0.004664
2.05415 0.16578 9.50950 -0.016102 0.036932 0.024635
2.28217 0.17693 3.55126 -0.358968 -0.175599 -0.998207
7.81146 13.46468 10.77715 0.003242 0.029940 -0.002938
6.24022 11.74132 7.66775 -0.019697 0.007678 0.001371
7.49571 13.99828 4.91838 0.473230 0.313626 0.159338
8.84683 10.39272 4.91838 -0.054097 -0.032178 0.666129
5.52773 10.46585 12.31524 0.002469 0.003451 0.011792
3.95369 6.92200 7.72518 0.014576 0.005559 0.004726
7.64088 8.04639 7.70889 -0.006814 -0.009531 0.013466
6.72017 9.84388 9.10224 -0.015316 0.012270 -0.015837
6.47607 5.67528 11.23789 -0.003708 -0.002943 0.002960
6.99345 9.79179 3.55126 -0.339110 -0.239815 -1.071817
1.61486 1.92281 7.80844 0.001395 -0.014394 -0.015692
5.33323 3.33296 7.74061 0.012592 -0.002359 -0.024091
4.68289 5.16365 9.25532 -0.004434 -0.025148 -0.008141
2.78443 4.38343 4.91838 -0.098780 0.444097 0.384828
4.63781 4.98436 3.55126 0.408273 0.216249 -1.008062
3.45999 2.58065 6.28550 -0.002981 0.040291 1.125721
3.56811 18.85947 7.72916 -0.018186 -0.009127 -0.010588
5.65550 17.25234 10.96288 -0.000364 0.015654 -0.024564
6.14458 17.60385 4.91838 -0.024432 0.045439 -0.022173
1.26104 13.80197 7.70863 0.006027 -0.004506 0.001839
4.99015 15.30421 7.72423 0.017066 0.014999 0.014091
2.43782 16.40200 4.91838 -0.105964 -0.038023 0.140438
3.78895 12.79643 4.91838 -0.020220 0.009438 0.568073
-1.07244 9.15247 7.75491 -0.024400 0.028757 -0.034158
10.32535 10.94456 9.08166 -0.031241 -0.007687 -0.040817
2.60232 10.42966 7.95156 0.023065 -0.002873 0.003762
1.61479 8.54796 10.48975 0.009354 0.023302 0.005043
10.70021 10.99364 3.55126 0.391399 0.177878 -0.922566
1.93557 12.19550 3.55126 -0.409433 -0.130420 -0.996887
1.43331 7.98900 4.91838 0.499837 0.221322 0.300207
10.58983 6.29336 10.34814 -0.031739 0.032092 -0.033524
8.92591 4.44340 7.68294 -0.012396 -0.003786 0.010774
8.36427 6.24936 9.22446 0.030727 -0.027032 -0.024103
11.44788 3.92097 10.22753 0.002974 -0.043094 -0.007348
-0.42007 7.38807 3.55126 -0.352441 -0.136615 -0.888127
11.54907 3.18158 4.91838 -0.064440 -0.087289 0.060490
10.87351 4.98436 6.28550 0.241154 0.693121 0.764538
7.90535 1.86575 10.38332 0.017667 -0.017950 -0.005077
9.76247 2.58711 8.98572 -0.004524 0.022399 0.028053
7.84231 1.97972 4.91838 -0.444884 -0.245065 0.331613
9.69569 2.58065 3.55126 -0.022447 0.111039 -1.253629
7.77269 18.01727 9.38040 -0.008905 -0.000979 0.012261
12.22463 1.37879 6.28550 -0.096783 -0.827661 0.943808
5.71698 13.53806 9.29921 0.011368 0.020340 -0.008837
5.64233 13.39736 3.55126 -0.013011 -0.019333 -1.133939
4.05616 8.83947 9.31493 0.004658 0.001209 -0.014819
0.93105 3.78250 3.55126 -0.007485 0.026168 -1.253233
-1.29229 15.17088 9.93191 -0.007411 0.016724 -0.009844
-2.62006 18.80571 4.91838 -0.261655 -0.575972 0.127929
-1.26893 15.20014 4.91838 0.082098 0.098830 0.101339
-1.94450 17.00293 6.28550 -0.033904 0.147034 0.268221
10.04504 12.77671 7.59109 0.015775 0.002627 0.003024
9.20741 14.40478 9.02302 -0.005454 -0.007816 0.026392
8.38500 11.02914 10.53728 0.006917 -0.008794 -0.003419
9.34909 14.59921 3.55126 0.364859 0.067994 -0.262639
8.17127 12.19550 6.28550 -0.079707 -0.177044 0.599950
5.14007 9.19086 4.91838 -0.564544 -0.100112 0.458598
6.49119 5.58529 4.91838 0.461724 0.072048 0.254975
5.81563 7.38807 6.28550 0.067073 -0.105103 -0.153404
3.04735 3.85466 10.43330 -0.034806 0.020397 -0.004407
5.95871 1.48606 9.09994 -0.023219 0.009844 0.009854
10.36208 0.63265 7.75059 0.013739 -0.019310 -0.019250
5.98893 1.37879 3.55126 -0.001263 -0.058262 -0.523341
8.51787 0.17693 6.28550 0.166527 -0.040078 0.986851
2.46836 15.78411 10.39730 -0.027700 0.024934 -0.024000
0.66438 15.75586 8.89632 -0.013019 0.003495 0.030588
4.06036 17.00350 9.14247 0.002926 -0.031825 0.042668
3.57728 13.55963 10.42492 0.014021 -0.016429 -0.012067
1.76226 18.20478 6.28550 -0.171684 0.150491 0.582922
0.58444 15.80107 3.55126 -0.402183 -0.116689 -0.382218
4.29120 17.00293 3.55126 -0.012963 0.012784 -0.543292
3.11339 14.59921 6.28550 0.125532 -0.338993 0.908893
0.95051 11.86929 11.86649 0.002284 -0.020581 -0.007416
1.86609 12.22004 9.52901 -0.005672 0.029425 0.017665
0.08219 11.59457 4.91838 0.104593 -0.032407 0.647252
-0.59337 13.39736 6.28550 -0.209923 -0.290750 -0.337942
0.75775 9.79179 6.28550 0.034484 0.557354 0.879044
0.35551 5.60819 7.65247 0.021105 0.002807 -0.000837
-0.15976 7.37157 9.09249 0.018674 -0.046655 0.035448
10.19795 6.78715 4.91838 -0.648082 0.256954 -0.078380
9.52239 8.58993 6.28550 0.186460 -0.383312 0.329469
8.34457 6.18622 3.55126 0.040293 0.006977 0.130483
7.16675 3.78250 6.28550 -0.252250 0.439116 -0.335934
7.99796 18.20478 3.55126 0.365152 0.058705 -0.256157
6.82014 15.80107 6.28550 -0.017888 0.191681 0.308499
4.46451 10.99364 6.28550 -0.287860 -0.166895 0.483761
3.28669 8.58993 3.55126 0.392658 0.082832 -0.332669
1.08668 3.87850 9.05468 -0.007302 0.008051 0.000160
2.10887 6.18622 6.28550 0.317922 0.248006 0.310129
5.40423 15.74393 11.86828 0.002462 -0.011532 0.002409
11.09518 0.68759 12.00884 0.001912 0.003495 -0.005794
9.48143 2.34610 13.00962 -0.001970 0.003647 -0.002872
10.12998 5.15847 13.49675 -0.003998 -0.001531 -0.000334
11.89197 3.34240 11.97461 0.001949 0.004876 -0.005458
8.62202 8.13877 12.72072 -0.002764 0.002989 -0.002515
10.17077 10.31220 13.65408 -0.008122 -0.003455 -0.000962
11.23735 7.57723 13.28975 0.001588 0.004316 -0.000501
8.17761 12.35169 14.05418 -0.002800 -0.010456 0.002880
8.89979 15.71716 13.73675 0.005988 0.009429 0.009624
-2.10611 13.47661 13.49582 0.003412 -0.005040 0.004668
-2.53683 18.38551 14.45686 -0.001119 -0.002910 0.001822
3.45557 14.28105 13.63634 -0.001010 0.000796 0.000964
1.97762 16.47515 11.78045 0.000387 -0.004667 0.001333
6.50345 14.24053 13.88252 -0.008949 -0.001352 0.006230
2.20845 18.23264 14.01204 -0.003475 0.003380 -0.002379
7.49057 3.31174 11.57633 -0.003529 0.003974 -0.011243
5.64463 18.41568 12.31983 -0.002019 -0.003502 0.003760
5.30225 4.66197 12.20797 -0.001235 -0.010019 0.004384
5.79323 7.36106 12.10251 -0.012469 0.004017 -0.007471
7.96235 5.65590 12.49402 -0.004104 0.000718 -0.002016
3.93057 9.23037 13.10463 0.007134 -0.002800 -0.008456
5.12325 11.90076 13.53312 -0.002344 -0.010331 -0.009861
6.88443 9.73676 13.41370 -0.004290 -0.000092 -0.005500
0.74272 5.13928 13.51506 0.011391 0.002345 -0.005840
0.90471 9.22363 14.03056 0.001810 -0.002537 -0.000279
-0.16759 10.72400 12.10926 -0.015695 -0.001082 0.001149
0.63868 13.35016 12.68359 0.000555 0.006278 0.004417
2.36320 11.53031 12.86520 0.004513 0.006580 0.006870
-1.26705 15.36335 11.52529 0.003269 -0.011307 0.018826
-0.02786 18.68291 12.94120 0.001955 0.000989 0.001376
0.42111 15.62283 13.80170 -0.000472 -0.002728 0.001111
1.09775 1.77264 13.14931 0.000189 0.009908 0.003381
2.50285 4.16688 12.02962 0.014079 0.007537 -0.010288
4.91926 1.68177 12.39871 -0.004899 -0.000594 0.004455
2.65489 7.00304 11.86103 -0.004711 0.017249 -0.022221
2.84003 10.61234 15.55450 -0.002153 -0.000773 -0.002802
9.29146 0.78338 12.04866 -0.004474 -0.010517 -0.004532
9.65901 6.70791 12.58440 0.005408 -0.006117 0.000243
8.63582 9.92811 12.74515 0.002437 -0.002598 0.013538
8.33027 14.13487 13.29951 -0.003968 -0.006918 -0.019467
3.77782 12.78414 12.70647 -0.007676 0.001151 -0.004384
5.13861 15.40565 13.59639 0.003877 0.002904 0.001065
1.12132 17.21184 13.12648 0.002568 0.004705 0.001185
8.72974 4.00350 12.88532 0.009300 -0.004008 0.001371
6.00527 3.12272 12.66585 -0.002849 0.003071 0.001264
6.97176 7.84898 13.42036 0.002409 -0.003843 0.003761
4.11897 7.98053 11.81342 0.007625 0.007681 0.011278
6.46148 12.61206 14.60756 0.005264 0.004803 -0.000173
1.00480 3.48319 12.74779 -0.012376 -0.010910 0.000484
2.44284 9.94566 13.79987 -0.004733 0.008879 -0.002695
-0.67922 9.36667 13.28717 -0.002223 0.000963 0.004504
1.69087 14.31519 14.04208 0.003381 0.003399 0.001715
-0.80117 14.50834 12.95501 -0.002369 0.008412 -0.007760
4.39434 0.49716 13.75513 -0.001169 -0.006814 0.001530
1.36598 0.01118 13.24771 -0.001260 -0.004545 -0.007267
2.42321 5.73692 13.06880 -0.012357 -0.013099 0.003947
11.32003 2.07412 13.18049 -0.002006 -0.003117 0.001792
-0.78355 5.95400 14.15118 -0.006387 -0.001054 0.003512
9.93172 11.99573 14.41480 -0.002339 0.003890 -0.000046
9.09535 16.96276 14.88839 -0.003374 -0.003313 -0.009169
4.91164 16.67397 15.05582 0.005353 0.000208 -0.006731
6.92006 3.16792 14.47059 0.004381 -0.009052 -0.000107
6.98297 7.17673 15.25851 0.009889 -0.004522 0.003736
6.21503 12.48494 16.54089 -0.008466 0.016247 -0.000005
1.46175 13.53985 15.83702 0.001514 -0.007993 -0.000193
3.81535 1.54697 15.31940 0.000575 0.000217 -0.003096
3.45102 5.80694 14.72562 0.006274 0.005281 0.011826
11.54688 2.31817 15.12903 -0.002590 0.008684 0.002877
-0.77851 6.09787 16.10164 0.007687 0.005733 -0.004303
10.49460 11.89679 16.29190 0.002750 0.000063 0.002341
8.50923 16.75036 16.73941 0.002591 0.003072 0.005194
2.96367 9.85925 16.89134 0.003861 0.005179 0.003423
4.22857 9.03676 16.74850 -0.012773 -0.002025 0.002323
3.07689 10.91667 17.97924 -0.004078 -0.005729 -0.001884
1.72512 8.99979 17.08520 -0.000314 0.008219 0.001300
4.05187 17.34196 14.89009 -0.001407 0.000696 -0.000019
4.77672 16.15637 16.02067 -0.001837 -0.004536 0.006429
5.80733 17.30890 15.15492 -0.001841 -0.001608 -0.000393
7.79397 3.80302 14.76735 0.003779 0.004022 0.001040
6.14827 3.59577 15.13401 -0.003583 0.002726 0.000879
7.18304 2.16889 14.84940 -0.001590 0.003432 -0.003498
7.66390 7.81157 15.85206 -0.007302 -0.001525 -0.005299
6.01560 7.18127 15.77558 -0.004399 -0.000581 0.001791
7.37041 6.14889 15.31747 -0.002808 0.008440 -0.000842
7.00437 13.08788 17.02091 -0.000628 -0.007504 -0.000090
5.25561 12.92273 16.85970 0.011652 -0.004963 -0.003600
6.28694 11.47320 16.96457 -0.000324 -0.013754 0.004394
2.43507 13.32047 16.30778 -0.000319 0.000612 -0.000647
0.97375 14.26756 16.50564 -0.001889 0.001806 0.002399
0.81332 12.64723 15.87109 0.000982 0.001770 -0.000417
3.47898 2.57150 15.10115 -0.000442 0.001778 0.000618
2.98332 1.03970 15.83640 -0.000568 -0.001896 0.001830
4.63405 1.61350 16.05432 0.002138 0.000050 0.001961
2.92127 6.39803 15.48975 0.003384 -0.003177 -0.008908
3.54206 4.78891 15.14038 -0.000916 0.005649 -0.002859
4.47042 6.19680 14.61799 -0.003992 -0.000231 -0.001594
-0.07632 2.94528 15.44710 -0.003051 -0.002518 -0.001034
10.63840 2.71964 15.60337 0.006404 -0.003943 -0.004183
11.74959 1.32302 15.56052 0.000559 -0.003213 -0.000491
10.76705 6.57445 16.46287 0.000470 0.004735 0.001935
-0.71684 5.10693 16.57786 -0.002936 -0.004492 0.000944
0.06285 6.69307 16.48675 -0.000698 -0.006713 -0.001006
-1.87291 12.88670 16.76332 -0.000147 -0.002882 -0.003203
9.74651 11.33706 16.87820 -0.001012 -0.000564 -0.000874
-1.02097 11.36551 16.43169 -0.002966 -0.000025 -0.000271
8.27523 17.72158 17.20073 -0.000821 -0.004006 -0.001444
7.62191 16.10642 16.82223 -0.000094 -0.001850 -0.001660
9.30983 16.29349 17.34517 -0.001762 0.001936 -0.000328
5.10091 9.67645 16.56777 0.000635 -0.002074 -0.000444
4.14089 8.31719 15.92454 -0.003250 -0.003194 0.000817
4.39829 8.46565 17.67211 -0.004348 -0.002250 -0.000444
3.19625 10.40807 18.94651 0.000683 0.000546 -0.000836
2.16539 11.52936 18.04405 0.002535 0.004105 0.000776
3.94777 11.56694 17.83076 0.005148 -0.000493 -0.002185
0.81653 9.61285 17.16608 -0.002852 0.006100 0.001522
1.83564 8.42884 18.01882 -0.005771 0.002333 0.001693
1.58590 8.29671 16.25602 -0.006976 0.001404 -0.001259
2.38599 11.46745 15.73630 0.000456 0.000844 0.000581
-----------------------------------------------------------------------------------
total drift: 0.121471 -0.263586 0.080059
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1152.3048233197 eV
energy without entropy= -1152.1990276104 energy(sigma->0) = -1152.26955808
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 6.6 %
volume of typ 2: 3.9 %
volume of typ 3: 1.0 %
volume of typ 4: 2.6 %
volume of typ 5: 0.5 %
volume of typ 6: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.007 0.899 9.980 11.886
2 0.983 1.139 9.971 12.092
3 1.063 0.834 9.974 11.871
4 0.986 1.054 9.964 12.003
5 0.992 1.026 9.962 11.980
6 1.038 0.907 9.950 11.895
7 1.085 0.852 9.946 11.882
8 1.004 0.991 9.949 11.944
9 0.983 1.085 9.965 12.033
10 0.983 1.137 9.970 12.090
11 0.983 1.145 9.969 12.097
12 1.108 0.710 10.036 11.854
13 0.990 1.048 9.963 12.001
14 0.986 1.062 9.964 12.011
15 1.019 0.956 9.958 11.933
16 0.950 0.817 10.085 11.852
17 1.088 0.848 9.946 11.882
18 0.993 1.052 9.963 12.007
19 0.989 1.076 9.965 12.030
20 1.022 0.999 9.959 11.979
21 0.985 1.143 9.971 12.099
22 1.086 0.850 9.946 11.881
23 1.001 1.050 9.970 12.021
24 0.974 1.098 9.965 12.037
25 0.936 0.965 10.099 12.000
26 0.975 1.144 9.969 12.088
27 0.986 1.070 9.967 12.023
28 0.981 1.074 9.965 12.020
29 0.976 1.140 9.970 12.086
30 0.982 1.145 9.970 12.097
31 0.984 1.054 9.963 12.001
32 1.028 0.949 9.952 11.929
33 1.001 0.953 9.956 11.910
34 1.132 0.702 9.950 11.783
35 1.085 0.850 9.946 11.881
36 1.082 0.852 9.946 11.881
37 0.979 1.143 9.970 12.091
38 0.994 1.082 9.951 12.027
39 0.992 1.082 9.968 12.042
40 1.026 0.960 9.955 11.942
41 0.986 0.962 10.006 11.954
42 1.087 0.850 9.946 11.882
43 0.992 1.133 9.972 12.097
44 0.997 1.060 9.970 12.026
45 0.988 1.058 9.994 12.040
46 0.985 1.090 9.964 12.039
47 0.979 1.142 9.969 12.091
48 1.089 0.847 9.947 11.882
49 1.005 0.979 9.951 11.935
50 0.994 1.057 9.969 12.020
51 0.988 1.011 9.961 11.960
52 1.090 0.846 9.947 11.882
53 1.008 0.970 9.951 11.929
54 1.092 0.848 9.947 11.887
55 0.762 0.857 0.178 1.797
56 0.739 0.911 0.061 1.711
57 0.736 0.905 0.061 1.702
58 0.748 0.857 0.059 1.664
59 0.740 0.919 0.065 1.724
60 0.741 0.913 0.063 1.718
61 0.751 0.852 0.042 1.645
62 0.839 0.704 0.030 1.572
63 0.757 0.866 0.065 1.689
64 0.739 0.908 0.061 1.708
65 0.738 0.908 0.061 1.707
66 0.745 0.878 0.062 1.685
67 0.728 0.834 0.136 1.698
68 0.741 0.895 0.058 1.695
69 0.750 0.842 0.053 1.644
70 0.843 0.701 0.030 1.575
71 0.748 0.866 0.062 1.675
72 0.708 0.886 0.185 1.778
73 0.741 0.940 0.062 1.744
74 0.750 0.893 0.055 1.698
75 0.735 0.909 0.049 1.693
76 0.755 0.858 0.063 1.676
77 0.837 0.706 0.030 1.572
78 0.843 0.700 0.031 1.574
79 0.754 0.846 0.059 1.660
80 0.659 0.851 0.316 1.826
81 0.737 0.843 0.049 1.629
82 0.741 0.911 0.061 1.713
83 0.739 0.898 0.066 1.702
84 0.755 0.838 0.057 1.650
85 0.740 0.912 0.065 1.717
86 0.750 0.871 0.055 1.677
87 0.743 0.903 0.061 1.708
88 0.759 0.846 0.063 1.668
89 0.834 0.708 0.029 1.571
90 0.748 0.888 0.066 1.703
91 0.838 0.703 0.030 1.572
92 0.750 0.875 0.064 1.689
93 0.756 0.849 0.060 1.665
94 0.837 0.706 0.030 1.573
95 0.738 0.914 0.057 1.709
96 0.749 0.881 0.067 1.697
97 1.253 2.871 0.004 4.128
98 1.247 2.902 0.003 4.152
99 1.240 2.928 0.002 4.170
100 1.240 2.901 0.002 4.144
101 1.243 2.932 0.004 4.178
102 1.240 2.967 0.003 4.210
103 1.238 2.911 0.002 4.151
104 1.238 2.892 0.002 4.132
105 1.241 2.920 0.002 4.163
106 1.242 2.915 0.002 4.159
107 1.240 2.919 0.002 4.160
108 1.243 2.920 0.002 4.164
109 1.242 2.910 0.002 4.153
110 1.240 2.942 0.003 4.185
111 1.239 2.937 0.002 4.178
112 1.251 2.891 0.004 4.146
113 1.253 2.886 0.004 4.142
114 1.261 2.866 0.005 4.131
115 1.260 2.865 0.005 4.130
116 1.245 2.899 0.002 4.146
117 1.254 2.874 0.003 4.131
118 1.248 2.890 0.002 4.141
119 1.250 2.906 0.003 4.158
120 1.253 2.886 0.004 4.143
121 1.236 2.932 0.002 4.170
122 1.242 2.911 0.002 4.155
123 1.247 2.909 0.004 4.160
124 1.240 2.929 0.003 4.172
125 1.241 2.934 0.003 4.178
126 1.248 2.942 0.005 4.194
127 1.240 2.919 0.002 4.162
128 1.237 2.919 0.003 4.159
129 1.240 2.907 0.002 4.148
130 1.241 2.952 0.004 4.197
131 1.246 2.872 0.002 4.121
132 1.250 2.893 0.003 4.146
133 1.237 2.943 0.012 4.193
134 0.458 0.584 0.267 1.309
135 0.423 0.552 0.258 1.233
136 0.446 0.534 0.226 1.206
137 0.406 0.498 0.226 1.131
138 0.464 0.558 0.227 1.249
139 0.459 0.539 0.222 1.220
140 0.420 0.578 0.308 1.307
141 0.384 0.489 0.238 1.111
142 0.446 0.585 0.264 1.295
143 0.458 0.557 0.238 1.253
144 0.438 0.555 0.258 1.251
145 0.461 0.579 0.254 1.294
146 0.426 0.601 0.323 1.350
147 0.419 0.571 0.292 1.282
148 0.392 0.508 0.251 1.151
149 0.451 0.536 0.224 1.210
150 0.417 0.581 0.308 1.306
151 0.463 0.578 0.248 1.289
152 0.435 0.585 0.288 1.308
153 0.462 0.573 0.249 1.284
154 0.453 0.568 0.251 1.272
155 0.449 0.530 0.220 1.200
156 0.455 0.571 0.248 1.274
157 0.487 0.594 0.252 1.332
158 0.670 1.490 0.016 2.176
159 0.670 1.473 0.016 2.159
160 0.670 1.489 0.016 2.175
161 0.670 1.489 0.016 2.174
162 0.671 1.488 0.016 2.174
163 0.670 1.484 0.016 2.170
164 0.671 1.491 0.016 2.177
165 0.671 1.482 0.016 2.169
166 0.669 1.489 0.016 2.174
167 0.669 1.486 0.016 2.171
168 0.668 1.487 0.016 2.171
169 0.669 1.369 0.045 2.083
170 0.677 1.519 0.026 2.221
171 0.676 1.517 0.025 2.218
172 0.677 1.516 0.025 2.218
173 0.158 0.002 0.000 0.160
174 0.162 0.002 0.000 0.164
175 0.162 0.002 0.000 0.164
176 0.159 0.002 0.000 0.161
177 0.159 0.002 0.000 0.161
178 0.161 0.002 0.000 0.163
179 0.161 0.002 0.000 0.163
180 0.163 0.002 0.000 0.165
181 0.162 0.002 0.000 0.164
182 0.161 0.002 0.000 0.163
183 0.162 0.002 0.000 0.164
184 0.162 0.002 0.000 0.165
185 0.162 0.002 0.000 0.164
186 0.160 0.002 0.000 0.162
187 0.161 0.002 0.000 0.163
188 0.163 0.002 0.000 0.165
189 0.161 0.002 0.000 0.163
190 0.161 0.002 0.000 0.163
191 0.162 0.002 0.000 0.164
192 0.161 0.002 0.000 0.163
193 0.162 0.002 0.000 0.165
194 0.162 0.002 0.000 0.164
195 0.163 0.002 0.000 0.165
196 0.160 0.002 0.000 0.162
197 0.162 0.002 0.000 0.164
198 0.161 0.002 0.000 0.163
199 0.162 0.002 0.000 0.165
200 0.162 0.002 0.000 0.164
201 0.161 0.002 0.000 0.163
202 0.162 0.002 0.000 0.164
203 0.161 0.002 0.000 0.163
204 0.161 0.002 0.000 0.164
205 0.161 0.002 0.000 0.163
206 0.165 0.002 0.000 0.167
207 0.165 0.002 0.000 0.167
208 0.163 0.002 0.000 0.166
209 0.163 0.002 0.000 0.165
210 0.164 0.002 0.000 0.166
211 0.164 0.002 0.000 0.166
212 0.164 0.002 0.000 0.167
213 0.163 0.002 0.000 0.166
214 0.164 0.002 0.000 0.166
215 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 160.18 233.00 547.71 940.90
total amount of memory used by VASP MPI-rank0 1950321. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34820. kBytes
fftplans : 109433. kBytes
grid : 310149. kBytes
one-center: 3343. kBytes
wavefun : 1462576. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1106.860
User time (sec): 1079.843
System time (sec): 27.018
Elapsed time (sec): 1108.492
Maximum memory used (kb): 2774080.
Average memory used (kb): N/A
Minor page faults: 182125
Major page faults: 18
Voluntary context switches: 15621