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 2023.09.30 22:40:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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 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
POTCAR: PAW_PBE Cl 06Sep2000
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 159.560 0.59E-04 0.24E-03 0.14E-06
0 7 8.135 115.863 0.57E-04 0.24E-03 0.14E-06
1 7 8.135 88.339 0.37E-03 0.73E-03 0.10E-06
1 7 8.135 48.592 0.36E-03 0.71E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.21, 16.42] = [ 18.87, 75.48] Ry
Optimized for a Real-space Cutoff 1.81 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.209 18.925 0.31E-03 0.76E-03 0.97E-06
0 9 8.209 11.970 0.28E-03 0.72E-03 0.93E-06
1 8 8.209 4.344 0.30E-03 0.14E-02 0.88E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 168.010 0.81E-04 0.25E-03 0.15E-06
0 7 8.135 164.674 0.79E-04 0.25E-03 0.14E-06
1 7 8.135 69.222 0.47E-03 0.95E-03 0.99E-07
1 7 8.135 56.786 0.47E-03 0.93E-03 0.97E-07
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0041 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0728 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (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 0.104 0.002 0.613- 78 2.35 31 2.37 6 2.38 7 2.39
2 0.263 0.008 0.311- 32 2.34 8 2.35 41 2.36 5 2.36
3 0.096 0.009 0.438- 76 2.35 33 2.35 9 2.36 4 2.37
4 0.263 0.004 0.481- 3 2.37 34 2.37 10 2.38 39 2.39
5 0.107 0.008 0.263- 2 2.36 11 2.36 35 2.37 74 2.38
6 0.277 0.005 0.654- 37 2.35 36 2.37 12 2.37 1 2.38
7 0.095 0.170 0.569- 13 2.38 82 2.39 1 2.39 10 2.39
8 0.262 0.174 0.354- 14 2.34 2 2.35 9 2.35 45 2.35
9 0.093 0.175 0.395- 8 2.35 15 2.36 3 2.36 80 2.38
10 0.261 0.173 0.524- 43 2.36 16 2.37 4 2.38 7 2.39
11 0.158 0.175 0.225- 112 1.51 5 2.36 17 2.37 47 2.42
12 0.326 0.173 0.693- 111 1.50 18 2.36 6 2.37 48 2.41
13 0.094 0.336 0.613- 7 2.38 19 2.39 90 2.39 18 2.40
14 0.261 0.341 0.312- 8 2.34 20 2.35 53 2.36 17 2.36
15 0.092 0.342 0.438- 88 2.36 9 2.36 16 2.37 21 2.37
16 0.260 0.339 0.481- 22 2.36 15 2.37 10 2.37 51 2.38
17 0.105 0.341 0.264- 23 2.36 14 2.36 11 2.37 86 2.38
18 0.268 0.339 0.655- 24 2.33 12 2.36 49 2.37 13 2.40
19 0.097 0.505 0.570- 25 2.37 22 2.38 13 2.39 94 2.39
20 0.262 0.509 0.354- 26 2.34 14 2.35 21 2.35 57 2.35
21 0.092 0.510 0.395- 20 2.35 27 2.36 15 2.37 92 2.37
22 0.259 0.506 0.524- 55 2.35 16 2.36 28 2.37 19 2.38
23 0.157 0.507 0.225- 114 1.51 17 2.36 29 2.36 59 2.41
24 0.297 0.505 0.695- 30 2.33 18 2.33
25 0.095 0.669 0.615- 19 2.37 102 2.39 31 2.40 30 2.41
26 0.264 0.674 0.312- 32 2.34 20 2.34 29 2.35 65 2.35
27 0.093 0.677 0.438- 21 2.36 28 2.36 100 2.36 33 2.36
28 0.262 0.674 0.480- 34 2.35 27 2.36 22 2.37 63 2.38
29 0.109 0.675 0.263- 26 2.35 35 2.36 23 2.36 98 2.37
30 0.271 0.673 0.656- 24 2.33 36 2.37 61 2.37 25 2.41
31 0.100 0.835 0.570- 1 2.37 34 2.37 106 2.38 25 2.40
32 0.264 0.841 0.353- 26 2.34 2 2.34 69 2.34 33 2.35
33 0.095 0.843 0.395- 32 2.35 3 2.35 27 2.36 104 2.37
34 0.264 0.837 0.525- 28 2.35 67 2.36 31 2.37 4 2.37
35 0.159 0.842 0.224- 116 1.50 29 2.36 5 2.37 71 2.41
36 0.329 0.840 0.694- 115 1.50 6 2.37 30 2.37 72 2.42
37 0.433 0.007 0.606- 67 2.34 6 2.35 43 2.35 42 2.35
38 0.595 0.004 0.303- 41 2.38 44 2.39 77 2.39 68 2.40
39 0.432 0.003 0.437- 40 2.35 45 2.36 69 2.38 4 2.39
40 0.599 0.006 0.480- 39 2.35 46 2.36 70 2.36 75 2.37
41 0.419 0.007 0.263- 2 2.36 71 2.36 47 2.37 38 2.38
42 0.586 0.008 0.655- 37 2.35 48 2.36 72 2.37 73 2.38
43 0.431 0.177 0.565- 37 2.35 10 2.36 46 2.36 49 2.38
44 0.593 0.166 0.349- 50 2.37 45 2.37 81 2.38 38 2.39
45 0.431 0.172 0.395- 8 2.35 39 2.36 51 2.37 44 2.37
46 0.597 0.174 0.522- 79 2.35 40 2.36 52 2.36 43 2.36
47 0.366 0.175 0.225- 118 1.51 53 2.36 41 2.37 11 2.42
48 0.534 0.176 0.693- 117 1.51 42 2.36 54 2.38 12 2.41
49 0.429 0.346 0.608- 55 2.34 54 2.36 18 2.37 43 2.38
50 0.587 0.335 0.307- 44 2.37 56 2.38 89 2.38 53 2.39
51 0.430 0.339 0.438- 52 2.35 57 2.36 45 2.37 16 2.38
52 0.599 0.342 0.480- 51 2.35 46 2.36 87 2.36 58 2.36
53 0.417 0.341 0.264- 14 2.36 47 2.36 59 2.37 50 2.39
54 0.592 0.341 0.654- 49 2.36 60 2.37 85 2.38 48 2.38
55 0.430 0.508 0.564- 49 2.34 61 2.34 22 2.35 58 2.36
56 0.592 0.504 0.350- 57 2.36 50 2.38 93 2.38 62 2.39
57 0.430 0.507 0.396- 20 2.35 63 2.36 51 2.36 56 2.36
58 0.599 0.510 0.522- 64 2.35 91 2.36 55 2.36 52 2.36
59 0.364 0.506 0.225- 120 1.51 65 2.36 53 2.37 23 2.41
60 0.650 0.505 0.693- 119 1.50 54 2.37 66 2.38 96 2.45
61 0.433 0.668 0.609- 55 2.34 66 2.37 30 2.37 67 2.38
62 0.596 0.660 0.300- 65 2.38 56 2.39 68 2.47 101 2.63 95 2.66
63 0.432 0.675 0.438- 57 2.36 69 2.36 64 2.37 28 2.38
64 0.602 0.678 0.480- 58 2.35 99 2.36 63 2.37 70 2.38
65 0.418 0.673 0.263- 26 2.35 59 2.36 71 2.37 62 2.38
66 0.596 0.674 0.655- 97 2.37 61 2.37 72 2.37 60 2.38
67 0.434 0.837 0.566- 37 2.34 70 2.36 34 2.36 61 2.38
68 0.600 0.833 0.345- 105 2.39 38 2.40 69 2.42 62 2.47
69 0.436 0.837 0.393- 32 2.34 63 2.36 39 2.38 68 2.42
70 0.604 0.844 0.525- 67 2.36 40 2.36 64 2.38 103 2.39
71 0.367 0.841 0.224- 122 1.51 41 2.36 65 2.37 35 2.41
72 0.537 0.839 0.694- 121 1.51 42 2.37 66 2.37 36 2.42
73 0.764 0.022 0.618- 42 2.38 79 2.38 103 2.46 78 2.61
74 0.933 0.012 0.303- 80 2.37 77 2.38 5 2.38 104 2.39
75 0.765 0.006 0.435- 40 2.37 81 2.38 105 2.39 76 2.39
76 0.930 0.006 0.481- 3 2.35 82 2.37 106 2.37 75 2.39
77 0.765 0.015 0.260- 83 2.34 107 2.36 74 2.38 38 2.39
78 0.950 0.974 0.661- 84 2.26 108 2.31 1 2.35 73 2.61
79 0.760 0.173 0.566- 85 2.33 46 2.35 82 2.36 73 2.38
80 0.931 0.176 0.348- 74 2.37 9 2.38 81 2.38 86 2.38
81 0.764 0.173 0.392- 80 2.38 75 2.38 87 2.38 44 2.38
82 0.929 0.172 0.525- 79 2.36 76 2.37 88 2.38 7 2.39
83 0.748 0.190 0.223- 124 1.51 89 2.32 77 2.34
84 0.873 0.147 0.677- 123 1.51 78 2.26 90 2.35
85 0.755 0.341 0.608- 79 2.33 90 2.36 91 2.37 54 2.38
86 0.933 0.345 0.305- 92 2.36 89 2.37 17 2.38 80 2.38
87 0.764 0.340 0.436- 52 2.36 93 2.38 81 2.38 88 2.39
88 0.927 0.341 0.482- 15 2.36 82 2.38 94 2.38 87 2.39
89 0.758 0.353 0.266- 83 2.32 95 2.35 86 2.37 50 2.38
90 0.917 0.334 0.652- 84 2.35 85 2.36 96 2.38 13 2.39
91 0.759 0.515 0.568- 58 2.36 94 2.37 85 2.37 97 2.39
92 0.931 0.512 0.348- 86 2.36 21 2.37 93 2.38 98 2.38
93 0.763 0.508 0.392- 92 2.38 99 2.38 87 2.38 56 2.38
94 0.928 0.508 0.526- 91 2.37 100 2.38 88 2.38 19 2.39
95 0.707 0.537 0.241- 126 1.50 101 2.25 89 2.35 62 2.66
96 0.860 0.497 0.694- 125 1.51 90 2.38 102 2.39 60 2.45
97 0.764 0.684 0.612- 103 2.34 102 2.36 66 2.37 91 2.39
98 0.939 0.680 0.305- 101 2.35 104 2.36 29 2.37 92 2.38
99 0.766 0.675 0.436- 64 2.36 93 2.38 105 2.38 100 2.39
100 0.928 0.675 0.482- 27 2.36 94 2.38 106 2.38 99 2.39
101 0.785 0.710 0.257- 95 2.25 107 2.31 98 2.35 62 2.63
102 0.925 0.667 0.658- 97 2.36 108 2.37 96 2.39 25 2.39
103 0.768 0.852 0.571- 97 2.34 106 2.36 70 2.39 73 2.46
104 0.935 0.846 0.348- 98 2.36 33 2.37 105 2.37 74 2.39
105 0.766 0.840 0.391- 104 2.37 99 2.38 75 2.39 68 2.39
106 0.932 0.843 0.526- 103 2.36 76 2.37 100 2.38 31 2.38
107 0.790 0.863 0.211- 128 1.52 101 2.31 77 2.36
108 0.956 0.818 0.707- 127 1.52 78 2.31 102 2.37
109 0.445 0.564 0.859- 130 1.97 129 2.01 131 2.02 110 2.23
110 0.274 0.564 0.827- 113 1.17 134 2.04 132 2.07 109 2.23
111 0.280 0.171 0.738- 12 1.50
112 0.112 0.176 0.180- 11 1.51
113 0.176 0.544 0.828- 110 1.17
114 0.110 0.507 0.180- 23 1.51
115 0.283 0.844 0.738- 36 1.50
116 0.113 0.840 0.179- 35 1.50
117 0.578 0.177 0.738- 48 1.51
118 0.412 0.177 0.180- 47 1.51
119 0.608 0.504 0.738- 60 1.50
120 0.410 0.503 0.180- 59 1.51
121 0.582 0.842 0.739- 72 1.51
122 0.414 0.841 0.180- 71 1.51
123 0.781 0.145 0.710- 84 1.51
124 0.646 0.191 0.194- 83 1.51
125 0.902 0.492 0.739- 96 1.51
126 0.615 0.535 0.208- 95 1.50
127 0.841 0.832 0.730- 108 1.52
128 0.674 0.850 0.188- 107 1.52
129 0.529 0.710 0.843- 109 2.01
130 0.429 0.564 0.922- 109 1.97
131 0.535 0.421 0.843- 109 2.02
132 0.192 0.411 0.842- 110 2.07
133 0.134 0.632 0.887- 134 1.49
134 0.190 0.701 0.853- 133 1.49 110 2.04
LATTYP: Found a simple tetragonal cell.
ALAT = 11.6024400000
C/A-ratio = 2.7070443803
Lattice vectors:
A1 = ( 11.6024400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.6024400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 31.4083200000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic 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 : 4228.0817
direct lattice vectors reciprocal lattice vectors
11.602440000 0.000000000 0.000000000 0.086188767 0.000000000 0.000000000
0.000000000 11.602440000 0.000000000 0.000000000 0.086188767 0.000000000
0.000000000 0.000000000 31.408320000 0.000000000 0.000000000 0.031838698
length of vectors
11.602440000 11.602440000 31.408320000 0.086188767 0.086188767 0.031838698
position of ions in fractional coordinates (direct lattice)
0.104307190 0.001754030 0.613258040
0.262847450 0.007591300 0.311267780
0.095705690 0.008508460 0.438064380
0.263414610 0.004442090 0.481021010
0.106562440 0.007990380 0.263214490
0.277440930 0.005460540 0.653904460
0.095318090 0.169537100 0.569347360
0.262110400 0.173757200 0.353918810
0.092645240 0.175307950 0.394836890
0.260983930 0.172585400 0.524168450
0.157962320 0.175075280 0.224769650
0.326050010 0.172962070 0.692989140
0.094169320 0.336399310 0.613496630
0.260791480 0.341411160 0.312256040
0.092167100 0.342168730 0.437890040
0.260137940 0.339164060 0.480551060
0.104977920 0.341375790 0.263834830
0.268099670 0.338862890 0.654852250
0.096561260 0.504689620 0.569734100
0.261757650 0.508558500 0.354410980
0.091617120 0.510274760 0.395115270
0.259460320 0.506292210 0.523562140
0.156945770 0.507152760 0.224744350
0.296952420 0.505302970 0.694730450
0.095310680 0.668621100 0.614983090
0.264382270 0.673918690 0.311513210
0.092759390 0.676836800 0.438219780
0.261529720 0.673552120 0.480263560
0.109352920 0.675305950 0.263383400
0.271218010 0.673339850 0.655501680
0.100180520 0.835265550 0.569788840
0.264172690 0.840739790 0.353333580
0.095438360 0.843134580 0.394775270
0.263798030 0.837074510 0.524524080
0.159053180 0.841608120 0.224187500
0.328582330 0.839885810 0.693646390
0.433218680 0.007078510 0.606199050
0.594554670 0.004367530 0.302620260
0.432007770 0.003034830 0.437284970
0.599122710 0.006276080 0.479551160
0.419162680 0.007105810 0.263264170
0.586498760 0.008001690 0.655097840
0.431063330 0.176712620 0.565335030
0.593194690 0.166394760 0.349469110
0.430674820 0.171519220 0.395345750
0.597006120 0.173899330 0.521889340
0.366222620 0.174676750 0.225058750
0.533681930 0.175838750 0.693064790
0.428973980 0.345625340 0.608238250
0.586968920 0.335435670 0.307438670
0.430210670 0.339218930 0.438285920
0.599459250 0.341809820 0.479621610
0.417157710 0.340572820 0.264449170
0.591791980 0.340973220 0.653504490
0.429735680 0.507991550 0.564042000
0.591620560 0.504374170 0.350173170
0.430187380 0.507457230 0.396098620
0.598866790 0.509511700 0.522384200
0.364405600 0.505953710 0.224624590
0.649618890 0.505155070 0.692995900
0.432923430 0.668432450 0.609245150
0.596463190 0.659553380 0.300129490
0.432259860 0.675434020 0.438412680
0.601619680 0.677606720 0.480379950
0.418227830 0.672900050 0.262694010
0.596074240 0.673893790 0.654765930
0.433858330 0.836819240 0.565974700
0.600260970 0.833297900 0.345361070
0.435758600 0.837308150 0.392707570
0.603741660 0.843787750 0.524820000
0.367117960 0.840904010 0.224252770
0.537139650 0.839197690 0.693689620
0.764433420 0.021707810 0.617529890
0.932519250 0.012024340 0.303255560
0.764656460 0.005644710 0.435322960
0.929500750 0.005855210 0.480825660
0.764831920 0.014935330 0.259706350
0.950353100 0.973950230 0.660990180
0.759643130 0.173410030 0.566393870
0.931370780 0.175945980 0.348251640
0.763733500 0.172927290 0.391658650
0.928785730 0.171534480 0.524751480
0.748012620 0.189948670 0.223237220
0.872698310 0.147430670 0.676662110
0.754923560 0.340634420 0.607574030
0.932901300 0.344976470 0.305152730
0.764407680 0.340273890 0.435543750
0.927216420 0.340587000 0.481930560
0.758203870 0.352797160 0.266168920
0.917393210 0.334111170 0.652487600
0.759193530 0.515250690 0.568330960
0.930747310 0.511696850 0.348433480
0.763232750 0.507850270 0.391893480
0.928034840 0.507693080 0.525990710
0.707310690 0.537035460 0.241341580
0.860325680 0.497059010 0.693626610
0.763886080 0.683660810 0.612154860
0.938545840 0.679696710 0.304782440
0.765673530 0.674844250 0.435770080
0.928013350 0.675233470 0.482402060
0.784844270 0.709789050 0.257275780
0.924656360 0.667082890 0.657792280
0.768131700 0.851731700 0.570791950
0.935221120 0.846064410 0.348137170
0.765935950 0.839511910 0.390543870
0.932117290 0.842880610 0.526216680
0.790005610 0.862938400 0.210548400
0.955959280 0.818336130 0.706953760
0.445424870 0.564324740 0.859225210
0.274298710 0.563507920 0.827061480
0.280193170 0.170595660 0.737779200
0.111966560 0.176369480 0.179932360
0.175632670 0.544440840 0.828071500
0.109712570 0.506651240 0.180079450
0.283106400 0.843590920 0.738453670
0.112639110 0.840153110 0.179458900
0.578255750 0.176931020 0.738089570
0.412489820 0.177084450 0.180260060
0.607600890 0.504263460 0.738296390
0.410242900 0.503005760 0.179761410
0.582245440 0.841997530 0.738609440
0.413807490 0.840858180 0.179532360
0.780549220 0.145368730 0.710406300
0.645586410 0.190679650 0.193617770
0.902155140 0.491984130 0.738994750
0.615320570 0.534945780 0.207595710
0.841139160 0.832266970 0.729988360
0.673784800 0.850021260 0.188486850
0.529070030 0.709601360 0.843158270
0.428642940 0.563844400 0.921664250
0.534528780 0.421274700 0.843074450
0.192313680 0.410941150 0.842308000
0.133677980 0.632471650 0.887170850
0.190132760 0.701055160 0.852709290
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043094384 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043094384 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.031838698 0.000000000 0.000000000 1.000000000
Length of vectors
0.043094384 0.043094384 0.031838698
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043094 0.000000 0.000000 1.000000
0.000000 0.043094 0.000000 1.000000
0.043094 0.043094 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 318
number of dos NEDOS = 301 number of ions NIONS = 134
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 290304
max r-space proj IRMAX = 1749 max aug-charges IRDMAX= 2495
dimension x,y,z NGX = 48 NGY = 48 NGZ = 126
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 252
support grid NGXF= 96 NGYF= 96 NGZF= 252
ions per type = 110 18 6
NGX,Y,Z is equivalent to a cutoff of 6.88, 6.88, 6.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.76, 13.76, 13.34 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 = 262.5 eV 19.29 Ry 4.39 a.u. 15.33 15.33 41.49*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 180; 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
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= -0.308E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 35.45
Ionic Valenz
ZVAL = 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 500.0000 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 = 0.79E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.55 212.93
Fermi-wavevector in a.u.,A,eV,Ry = 0.803558 1.518504 8.785349 0.645705
Thomas-Fermi vector in A = 1.911448
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 68
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 : 262.47
volume of cell : 4228.08
direct lattice vectors reciprocal lattice vectors
11.602440000 0.000000000 0.000000000 0.086188767 0.000000000 0.000000000
0.000000000 11.602440000 0.000000000 0.000000000 0.086188767 0.000000000
0.000000000 0.000000000 31.408320000 0.000000000 0.000000000 0.031838698
length of vectors
11.602440000 11.602440000 31.408320000 0.086188767 0.086188767 0.031838698
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04309438 0.00000000 0.00000000 0.250
0.00000000 0.04309438 0.00000000 0.250
0.04309438 0.04309438 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.10430719 0.00175403 0.61325804
0.26284745 0.00759130 0.31126778
0.09570569 0.00850846 0.43806438
0.26341461 0.00444209 0.48102101
0.10656244 0.00799038 0.26321449
0.27744093 0.00546054 0.65390446
0.09531809 0.16953710 0.56934736
0.26211040 0.17375720 0.35391881
0.09264524 0.17530795 0.39483689
0.26098393 0.17258540 0.52416845
0.15796232 0.17507528 0.22476965
0.32605001 0.17296207 0.69298914
0.09416932 0.33639931 0.61349663
0.26079148 0.34141116 0.31225604
0.09216710 0.34216873 0.43789004
0.26013794 0.33916406 0.48055106
0.10497792 0.34137579 0.26383483
0.26809967 0.33886289 0.65485225
0.09656126 0.50468962 0.56973410
0.26175765 0.50855850 0.35441098
0.09161712 0.51027476 0.39511527
0.25946032 0.50629221 0.52356214
0.15694577 0.50715276 0.22474435
0.29695242 0.50530297 0.69473045
0.09531068 0.66862110 0.61498309
0.26438227 0.67391869 0.31151321
0.09275939 0.67683680 0.43821978
0.26152972 0.67355212 0.48026356
0.10935292 0.67530595 0.26338340
0.27121801 0.67333985 0.65550168
0.10018052 0.83526555 0.56978884
0.26417269 0.84073979 0.35333358
0.09543836 0.84313458 0.39477527
0.26379803 0.83707451 0.52452408
0.15905318 0.84160812 0.22418750
0.32858233 0.83988581 0.69364639
0.43321868 0.00707851 0.60619905
0.59455467 0.00436753 0.30262026
0.43200777 0.00303483 0.43728497
0.59912271 0.00627608 0.47955116
0.41916268 0.00710581 0.26326417
0.58649876 0.00800169 0.65509784
0.43106333 0.17671262 0.56533503
0.59319469 0.16639476 0.34946911
0.43067482 0.17151922 0.39534575
0.59700612 0.17389933 0.52188934
0.36622262 0.17467675 0.22505875
0.53368193 0.17583875 0.69306479
0.42897398 0.34562534 0.60823825
0.58696892 0.33543567 0.30743867
0.43021067 0.33921893 0.43828592
0.59945925 0.34180982 0.47962161
0.41715771 0.34057282 0.26444917
0.59179198 0.34097322 0.65350449
0.42973568 0.50799155 0.56404200
0.59162056 0.50437417 0.35017317
0.43018738 0.50745723 0.39609862
0.59886679 0.50951170 0.52238420
0.36440560 0.50595371 0.22462459
0.64961889 0.50515507 0.69299590
0.43292343 0.66843245 0.60924515
0.59646319 0.65955338 0.30012949
0.43225986 0.67543402 0.43841268
0.60161968 0.67760672 0.48037995
0.41822783 0.67290005 0.26269401
0.59607424 0.67389379 0.65476593
0.43385833 0.83681924 0.56597470
0.60026097 0.83329790 0.34536107
0.43575860 0.83730815 0.39270757
0.60374166 0.84378775 0.52482000
0.36711796 0.84090401 0.22425277
0.53713965 0.83919769 0.69368962
0.76443342 0.02170781 0.61752989
0.93251925 0.01202434 0.30325556
0.76465646 0.00564471 0.43532296
0.92950075 0.00585521 0.48082566
0.76483192 0.01493533 0.25970635
0.95035310 0.97395023 0.66099018
0.75964313 0.17341003 0.56639387
0.93137078 0.17594598 0.34825164
0.76373350 0.17292729 0.39165865
0.92878573 0.17153448 0.52475148
0.74801262 0.18994867 0.22323722
0.87269831 0.14743067 0.67666211
0.75492356 0.34063442 0.60757403
0.93290130 0.34497647 0.30515273
0.76440768 0.34027389 0.43554375
0.92721642 0.34058700 0.48193056
0.75820387 0.35279716 0.26616892
0.91739321 0.33411117 0.65248760
0.75919353 0.51525069 0.56833096
0.93074731 0.51169685 0.34843348
0.76323275 0.50785027 0.39189348
0.92803484 0.50769308 0.52599071
0.70731069 0.53703546 0.24134158
0.86032568 0.49705901 0.69362661
0.76388608 0.68366081 0.61215486
0.93854584 0.67969671 0.30478244
0.76567353 0.67484425 0.43577008
0.92801335 0.67523347 0.48240206
0.78484427 0.70978905 0.25727578
0.92465636 0.66708289 0.65779228
0.76813170 0.85173170 0.57079195
0.93522112 0.84606441 0.34813717
0.76593595 0.83951191 0.39054387
0.93211729 0.84288061 0.52621668
0.79000561 0.86293840 0.21054840
0.95595928 0.81833613 0.70695376
0.44542487 0.56432474 0.85922521
0.27429871 0.56350792 0.82706148
0.28019317 0.17059566 0.73777920
0.11196656 0.17636948 0.17993236
0.17563267 0.54444084 0.82807150
0.10971257 0.50665124 0.18007945
0.28310640 0.84359092 0.73845367
0.11263911 0.84015311 0.17945890
0.57825575 0.17693102 0.73808957
0.41248982 0.17708445 0.18026006
0.60760089 0.50426346 0.73829639
0.41024290 0.50300576 0.17976141
0.58224544 0.84199753 0.73860944
0.41380749 0.84085818 0.17953236
0.78054922 0.14536873 0.71040630
0.64558641 0.19067965 0.19361777
0.90215514 0.49198413 0.73899475
0.61532057 0.53494578 0.20759571
0.84113916 0.83226697 0.72998836
0.67378480 0.85002126 0.18848685
0.52907003 0.70960136 0.84315827
0.42864294 0.56384440 0.92166425
0.53452878 0.42127470 0.84307445
0.19231368 0.41094115 0.84230800
0.13367798 0.63247165 0.88717085
0.19013276 0.70105516 0.85270929
position of ions in cartesian coordinates (Angst):
1.21021791 0.02035103 19.26140476
3.04967177 0.08807760 9.77639804
1.11041953 0.09871890 13.75886623
3.05625221 0.05153908 15.10806181
1.23638432 0.09270790 8.26712493
3.21899174 0.06335559 20.53804053
1.10592242 1.96704403 17.88224407
3.04112019 2.01600749 11.11599524
1.07491084 2.03399997 12.40116339
3.02805039 2.00241175 16.46325041
1.83274834 2.03130043 7.05963709
3.78297568 2.00678204 21.76562467
1.09259389 3.90305281 19.26889847
3.02581750 3.96120250 9.80743763
1.06936325 3.96999216 13.75339050
3.01823484 3.93513066 15.09330147
1.21800002 3.96079212 8.28660877
3.11061034 3.93163635 20.56780902
1.12034623 5.85563103 17.89439093
3.03702743 5.90051948 11.13145347
1.06298214 5.92043229 12.40990684
3.01037280 5.87422499 16.44420723
1.82095388 5.88420947 7.05884246
3.44537264 5.86274739 21.82031629
1.10583645 7.75763620 19.31558569
3.06747942 7.81910117 9.78410658
1.07623526 7.85295836 13.76374708
3.03438288 7.81484806 15.08427158
1.26876069 7.83519677 8.27243011
3.14679069 7.81238521 20.58820653
1.16233847 9.69111843 17.89611022
3.06504779 9.75463297 11.09761415
1.10731785 9.78241838 12.39922801
3.06070082 9.71210678 16.47442015
1.84540498 9.76470772 7.04135274
3.81235677 9.74472472 21.78626778
5.02639374 0.08212799 19.03969375
6.89828489 0.05067400 9.50479396
5.01234423 0.03521143 13.73438627
6.95128530 0.07281784 15.06189629
4.86330984 0.08244473 8.26868530
6.80481667 0.09283913 20.57552259
5.00138642 2.05029757 17.75622353
6.88250580 1.93058522 10.97623764
4.99687876 1.99004146 12.41714583
6.92672769 2.01765654 16.39166740
4.24907598 2.02667651 7.06871724
6.19201257 2.04015855 21.76800071
4.97714486 4.01009727 19.10374159
6.81027168 3.89187224 9.65613213
4.99149349 3.93576728 13.76582443
6.95518998 3.96582793 15.06410901
4.84004730 3.95147571 8.30590416
6.86623094 3.95612133 20.52547814
4.98598244 5.89394148 17.71561163
6.86424205 5.85197104 10.99835098
4.99122327 5.88774206 12.44079221
6.94831600 5.91157893 16.40721012
4.22799411 5.87029756 7.05508100
7.53716419 5.86103139 21.76583699
5.02296812 7.75544740 19.13536663
6.92042837 7.65242852 9.42656306
5.01526909 7.83668269 13.76980575
6.98025624 7.86189131 15.08792719
4.85246330 7.80728246 8.25077753
6.91591561 7.81881226 20.56509785
5.03381524 9.70914502 17.77631449
6.96449189 9.66828889 10.84721100
5.05586301 9.71481757 12.33428502
7.00487639 9.78999674 16.48371450
4.25946410 9.75653832 7.04340276
6.23213056 9.73674085 21.78762557
8.86929289 0.25186356 19.39557639
10.81949865 0.13951168 9.52474767
8.87188070 0.06549241 13.67276283
10.78447668 0.06793472 15.10192619
8.87391646 0.17328627 8.15694015
11.02641482 11.30019911 20.76059109
8.81371384 2.01197947 17.78947991
10.80617359 2.04140268 10.93799895
8.86117211 2.00637851 12.30134021
10.77618071 1.99021851 16.48156240
8.67877154 2.20386805 7.01150604
10.12542978 1.71055550 21.25282008
8.75895531 3.95219042 19.08287956
10.82393136 4.00256879 9.58433459
8.86899424 3.94800739 13.67969747
10.75797288 3.95164023 15.13662925
8.79701491 4.09330788 8.35991861
10.64399968 3.87650480 20.49353934
8.80849738 5.97816522 17.85032066
10.79893982 5.93693200 10.94371024
8.85536219 5.89230229 12.30871583
10.76746855 5.89047850 16.52048454
8.20652984 6.23092170 7.58013357
9.98187708 5.76709734 21.78564653
8.86294241 7.93213353 19.22675573
10.88942180 7.88614030 9.57270441
8.88368119 7.82983992 13.68680612
10.76721921 7.83435582 15.15143827
9.10610855 8.23528487 8.08060003
10.72826994 7.73978921 20.66015042
8.91220196 9.88216595 17.92761622
10.85084693 9.81641155 10.93440364
8.88672590 9.74038657 12.26632684
10.81483493 9.77947170 16.52758187
9.16599269 10.01219101 6.61297152
11.09146019 9.49469585 22.20422992
5.16801533 6.54754394 26.98682035
3.18253432 6.53806683 25.97661162
3.25092444 1.97932591 23.17240520
1.29908529 2.04631631 5.65137314
2.03776752 6.31684218 26.00833465
1.27293351 5.87839061 5.65599299
3.28472502 9.78771303 23.19358917
1.30688852 9.74782605 5.63650256
6.70917764 2.05283154 23.18215340
4.78588839 2.05461171 5.66166565
7.04965287 5.85068654 23.18864927
4.75981863 5.83609415 5.64600389
6.75546778 9.76922582 23.19848165
4.80117657 9.75600658 5.63880981
9.05627549 1.68663197 22.31266840
7.49037759 2.21234920 6.08120888
10.46720088 5.70821635 23.21058359
7.13921999 6.20667632 6.52023249
9.75926664 9.65632758 22.92770801
7.81754771 9.86232067 5.92005530
6.13850328 8.23310720 26.48218475
4.97330399 6.54197082 28.94792570
6.20183810 4.88781443 26.47955211
2.23130793 4.76792004 26.45547920
1.55099074 7.33821437 27.86454595
2.20600394 8.13395043 26.78216625
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40847
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40830
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40830
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40804
maximum and minimum number of plane-waves per node : 40847 40804
maximum number of plane-waves: 40847
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 41
IXMIN= -15 IYMIN= -15 IZMIN= -41
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 168 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 1136368. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13132. kBytes
fftplans : 79620. kBytes
grid : 161169. kBytes
one-center: 411. kBytes
wavefun : 852036. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 83
(NGX = 96 NGY = 96 NGZ =252)
gives a total of 79763 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 500.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1656
Maximum index for augmentation-charges 2251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.110
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2592
total energy-change (2. order) : 0.1626115E+04 (-0.1242980E+05)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -56714.80633514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -868.66165561
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.01383193
eigenvalues EBANDS = -321.09728144
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1626.11509293 eV
energy without entropy = 1626.12892486 energy(sigma->0) = 1626.11970357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.2081889E+04 (-0.1997751E+04)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -56714.80633514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -868.66165561
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = 0.01061172
eigenvalues EBANDS = -2403.01034288
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.77352486 eV
energy without entropy = -455.78413658 energy(sigma->0) = -455.77706210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3296
total energy-change (2. order) :-0.1991924E+03 (-0.1952084E+03)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -56714.80633514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -868.66165561
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.00813333
eigenvalues EBANDS = -2602.18395873
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.96588576 eV
energy without entropy = -654.95775243 energy(sigma->0) = -654.96317465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.8896137E+01 (-0.8734235E+01)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -56714.80633514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -868.66165561
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.00962758
eigenvalues EBANDS = -2611.07860116
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -663.86202243 eV
energy without entropy = -663.85239485 energy(sigma->0) = -663.85881324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3456670E+00 (-0.3450371E+00)
number of electron 500.0000019 magnetization
augmentation part -31.2924427 magnetization
Broyden mixing:
rms(total) = 0.61417E+01 rms(broyden)= 0.61414E+01
rms(prec ) = 0.61880E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -56714.80633514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -868.66165561
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.00987063
eigenvalues EBANDS = -2611.42402505
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -664.20768938 eV
energy without entropy = -664.19781875 energy(sigma->0) = -664.20439917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1223093E+02 (-0.1360055E+01)
number of electron 500.0000015 magnetization
augmentation part -30.9939348 magnetization
Broyden mixing:
rms(total) = 0.36623E+01 rms(broyden)= 0.36623E+01
rms(prec ) = 0.36992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3788
2.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -56918.02364867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -852.49357630
PAW double counting = 25254.93713467 -23326.96393562
entropy T*S EENTRO = -0.00867268
eigenvalues EBANDS = -2405.69946806
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -651.97676319 eV
energy without entropy = -651.96809051 energy(sigma->0) = -651.97387230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.4121244E+01 (-0.9933729E+01)
number of electron 500.0000026 magnetization
augmentation part -30.7750014 magnetization
Broyden mixing:
rms(total) = 0.11197E+01 rms(broyden)= 0.11193E+01
rms(prec ) = 0.17746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.3980 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57190.13468470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.07688979
PAW double counting = 55700.23650589 -53780.31044008
entropy T*S EENTRO = -0.12050617
eigenvalues EBANDS = -2154.96739617
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.09800755 eV
energy without entropy = -655.97750138 energy(sigma->0) = -656.05783882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) : 0.9141802E+01 (-0.2653229E+01)
number of electron 500.0000012 magnetization
augmentation part -30.6765537 magnetization
Broyden mixing:
rms(total) = 0.68728E+00 rms(broyden)= 0.68700E+00
rms(prec ) = 0.75309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
2.5367 0.4889 0.4889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57230.19479227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.14503047
PAW double counting = 57387.24042939 -55467.35200730
entropy T*S EENTRO = 0.04466181
eigenvalues EBANDS = -2106.82486974
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.95620511 eV
energy without entropy = -647.00086692 energy(sigma->0) = -646.97109238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.2099269E+00 (-0.8804824E+00)
number of electron 500.0000014 magnetization
augmentation part -30.6153509 magnetization
Broyden mixing:
rms(total) = 0.42909E+00 rms(broyden)= 0.42904E+00
rms(prec ) = 0.44720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
2.5252 0.5964 0.5964 0.4675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57223.99191612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.71922915
PAW double counting = 59476.42797337 -57556.65501814
entropy T*S EENTRO = -0.05183594
eigenvalues EBANDS = -2114.03165567
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.74627818 eV
energy without entropy = -646.69444224 energy(sigma->0) = -646.72899954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.7289967E-01 (-0.1075659E+00)
number of electron 500.0000014 magnetization
augmentation part -30.6415026 magnetization
Broyden mixing:
rms(total) = 0.35655E+00 rms(broyden)= 0.35654E+00
rms(prec ) = 0.37179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0581
2.5291 0.9066 0.9066 0.4740 0.4740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57234.14975627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.04360124
PAW double counting = 59355.33739629 -57435.18799701
entropy T*S EENTRO = -0.06348005
eigenvalues EBANDS = -2103.84134370
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.67337852 eV
energy without entropy = -646.60989847 energy(sigma->0) = -646.65221850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.3315355E-01 (-0.4924937E-01)
number of electron 500.0000015 magnetization
augmentation part -30.6617485 magnetization
Broyden mixing:
rms(total) = 0.25696E+00 rms(broyden)= 0.25693E+00
rms(prec ) = 0.29840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
2.4305 1.3113 1.3113 0.5506 0.5506 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57236.01231348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.23531223
PAW double counting = 59118.94709840 -57198.47366497
entropy T*S EENTRO = -0.01696504
eigenvalues EBANDS = -2102.12447112
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.64022496 eV
energy without entropy = -646.62325992 energy(sigma->0) = -646.63456995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) : 0.7235415E-02 (-0.2057956E+00)
number of electron 500.0000013 magnetization
augmentation part -30.6785185 magnetization
Broyden mixing:
rms(total) = 0.27912E+00 rms(broyden)= 0.27902E+00
rms(prec ) = 0.31555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.4562 1.3721 1.3721 0.9741 0.5135 0.5135 0.3176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57242.44567887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.63413613
PAW double counting = 58294.69065826 -56373.83711965
entropy T*S EENTRO = -0.05339024
eigenvalues EBANDS = -2095.62872640
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.63298955 eV
energy without entropy = -646.57959931 energy(sigma->0) = -646.61519280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.6365528E-01 (-0.3005523E-01)
number of electron 500.0000014 magnetization
augmentation part -30.6716750 magnetization
Broyden mixing:
rms(total) = 0.80686E-01 rms(broyden)= 0.80641E-01
rms(prec ) = 0.89542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.5248 1.4412 1.2345 1.2345 0.8255 0.5261 0.5261 0.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57247.73118129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.42959535
PAW double counting = 58211.38883362 -56290.35722668
entropy T*S EENTRO = -0.07722117
eigenvalues EBANDS = -2090.63834687
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.56933427 eV
energy without entropy = -646.49211311 energy(sigma->0) = -646.54359388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.4581443E-03 (-0.6676608E-02)
number of electron 500.0000015 magnetization
augmentation part -30.6716480 magnetization
Broyden mixing:
rms(total) = 0.48607E-01 rms(broyden)= 0.48579E-01
rms(prec ) = 0.55828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1128
2.4362 1.7453 1.2646 1.2646 1.2902 0.6352 0.5282 0.5282 0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57255.38564515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.25940757
PAW double counting = 58246.49736476 -56325.40288017
entropy T*S EENTRO = -0.07021424
eigenvalues EBANDS = -2083.22441353
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.56979242 eV
energy without entropy = -646.49957817 energy(sigma->0) = -646.54638767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.9220003E-03 (-0.3221966E-02)
number of electron 500.0000014 magnetization
augmentation part -30.6732178 magnetization
Broyden mixing:
rms(total) = 0.35304E-01 rms(broyden)= 0.35300E-01
rms(prec ) = 0.43514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
2.4869 2.4869 1.4328 1.4328 0.9312 0.9312 0.5232 0.5232 0.5946 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57259.12454444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.20865247
PAW double counting = 58070.02562614 -56148.85692268
entropy T*S EENTRO = -0.07756096
eigenvalues EBANDS = -2079.60406347
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57071442 eV
energy without entropy = -646.49315346 energy(sigma->0) = -646.54486076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) :-0.6654439E-03 (-0.1937169E-02)
number of electron 500.0000015 magnetization
augmentation part -30.6736754 magnetization
Broyden mixing:
rms(total) = 0.21427E-01 rms(broyden)= 0.21422E-01
rms(prec ) = 0.26446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
2.6111 2.6111 1.2956 1.2956 1.2679 0.9544 0.9544 0.5172 0.5172 0.5225
0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57266.33334715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.06261158
PAW double counting = 58015.37175957 -56094.17132957
entropy T*S EENTRO = -0.07208683
eigenvalues EBANDS = -2072.57916777
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57137986 eV
energy without entropy = -646.49929303 energy(sigma->0) = -646.54735092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.4585153E-03 (-0.4477800E-03)
number of electron 500.0000015 magnetization
augmentation part -30.6734561 magnetization
Broyden mixing:
rms(total) = 0.10063E-01 rms(broyden)= 0.10061E-01
rms(prec ) = 0.12036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
2.6396 2.6396 1.4327 1.4327 1.2387 1.2387 0.9165 0.9165 0.5174 0.5174
0.3234 0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57269.02739014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -825.02796408
PAW double counting = 57937.73288291 -56016.52606255
entropy T*S EENTRO = -0.07377935
eigenvalues EBANDS = -2069.92492864
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57183838 eV
energy without entropy = -646.49805903 energy(sigma->0) = -646.54724526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1763777E-02 (-0.1050133E-03)
number of electron 500.0000015 magnetization
augmentation part -30.6729300 magnetization
Broyden mixing:
rms(total) = 0.53789E-02 rms(broyden)= 0.53782E-02
rms(prec ) = 0.70652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
3.1165 2.5623 2.0849 1.4411 1.4411 1.0735 1.0735 0.9243 0.9243 0.5172
0.5172 0.3234 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57272.55188235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.98356149
PAW double counting = 57906.43848778 -55985.23489477
entropy T*S EENTRO = -0.07431076
eigenvalues EBANDS = -2066.44284403
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57360215 eV
energy without entropy = -646.49929139 energy(sigma->0) = -646.54883190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.2100101E-02 (-0.5537560E-04)
number of electron 500.0000015 magnetization
augmentation part -30.6720549 magnetization
Broyden mixing:
rms(total) = 0.41956E-02 rms(broyden)= 0.41954E-02
rms(prec ) = 0.51485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
3.4602 2.4315 2.3640 1.4211 1.4211 1.1523 1.1523 0.9109 0.9109 0.9269
0.5174 0.5174 0.3234 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57275.81919780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.94160712
PAW double counting = 57879.40837154 -55958.20593307
entropy T*S EENTRO = -0.07398480
eigenvalues EBANDS = -2063.21875448
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57570225 eV
energy without entropy = -646.50171746 energy(sigma->0) = -646.55104065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1156373E-02 (-0.2034363E-04)
number of electron 500.0000015 magnetization
augmentation part -30.6719816 magnetization
Broyden mixing:
rms(total) = 0.33634E-02 rms(broyden)= 0.33630E-02
rms(prec ) = 0.42603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
3.9670 2.5797 1.7696 1.7696 1.5093 1.5093 1.1782 1.1782 0.9124 0.9124
0.8717 0.5173 0.5173 0.3234 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57277.54251862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.92470594
PAW double counting = 57880.91240146 -55959.70853210
entropy T*S EENTRO = -0.07409080
eigenvalues EBANDS = -2061.51481611
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57685863 eV
energy without entropy = -646.50276783 energy(sigma->0) = -646.55216169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1166752E-02 (-0.1693632E-04)
number of electron 500.0000015 magnetization
augmentation part -30.6719496 magnetization
Broyden mixing:
rms(total) = 0.18005E-02 rms(broyden)= 0.17997E-02
rms(prec ) = 0.22467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
4.6423 2.6036 2.1991 2.1991 1.4682 1.4682 1.1779 1.1779 1.1509 0.8925
0.8925 0.8551 0.5173 0.5173 0.3234 0.5238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57279.08193529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.91722504
PAW double counting = 57882.74090798 -55961.53179590
entropy T*S EENTRO = -0.07377471
eigenvalues EBANDS = -2059.98960590
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57802538 eV
energy without entropy = -646.50425066 energy(sigma->0) = -646.55343381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8459948E-03 (-0.1032281E-04)
number of electron 500.0000015 magnetization
augmentation part -30.6720048 magnetization
Broyden mixing:
rms(total) = 0.11441E-02 rms(broyden)= 0.11439E-02
rms(prec ) = 0.13897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
5.0625 2.6874 2.3082 1.7026 1.7026 1.5206 1.5206 1.2066 1.2066 0.8886
0.8886 0.8560 0.8560 0.5173 0.5173 0.3234 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57280.19074962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.91506936
PAW double counting = 57887.42707454 -55966.21716679
entropy T*S EENTRO = -0.07382650
eigenvalues EBANDS = -2058.88453711
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57887137 eV
energy without entropy = -646.50504488 energy(sigma->0) = -646.55426254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2789016E-03 (-0.2623238E-05)
number of electron 500.0000015 magnetization
augmentation part -30.6719359 magnetization
Broyden mixing:
rms(total) = 0.69859E-03 rms(broyden)= 0.69850E-03
rms(prec ) = 0.86789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
5.6705 2.6494 2.6494 1.8810 1.8810 1.5293 1.5293 1.2197 1.2197 1.0005
1.0005 0.9129 0.9129 0.8576 0.5173 0.5173 0.3234 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57280.56197533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.91414742
PAW double counting = 57885.55093382 -55964.34202877
entropy T*S EENTRO = -0.07382003
eigenvalues EBANDS = -2058.51351601
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57915027 eV
energy without entropy = -646.50533024 energy(sigma->0) = -646.55454360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2825217E-03 (-0.2093590E-05)
number of electron 500.0000015 magnetization
augmentation part -30.6719165 magnetization
Broyden mixing:
rms(total) = 0.50997E-03 rms(broyden)= 0.50989E-03
rms(prec ) = 0.64525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
6.6033 2.8080 2.8080 2.4004 1.5465 1.5465 1.5923 1.5923 1.1913 1.1913
0.3234 0.5173 0.5173 0.5237 0.8993 0.8993 0.9840 0.9125 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57280.92846963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.91289821
PAW double counting = 57886.39227632 -55965.18363975
entropy T*S EENTRO = -0.07386695
eigenvalues EBANDS = -2058.14823803
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57943280 eV
energy without entropy = -646.50556584 energy(sigma->0) = -646.55481048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1506614E-03 (-0.1066925E-05)
number of electron 500.0000015 magnetization
augmentation part -30.6719402 magnetization
Broyden mixing:
rms(total) = 0.31384E-03 rms(broyden)= 0.31377E-03
rms(prec ) = 0.37131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
6.8496 2.9380 2.5198 2.5198 1.6222 1.6222 1.5571 1.4193 1.4193 1.1684
1.1684 0.3234 0.5173 0.5173 0.5237 0.9068 0.9068 0.9725 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57281.11775020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.91302895
PAW double counting = 57887.10510663 -55965.89588895
entropy T*S EENTRO = -0.07383482
eigenvalues EBANDS = -2057.95959065
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57958346 eV
energy without entropy = -646.50574864 energy(sigma->0) = -646.55497185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.4987398E-04 (-0.4095062E-06)
number of electron 500.0000015 magnetization
augmentation part -30.6719402 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 43441.75288213
-Hartree energ DENC = -57281.15827284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -824.91308711
PAW double counting = 57886.52685824 -55965.31765020
entropy T*S EENTRO = -0.07380331
eigenvalues EBANDS = -2057.91908158
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.57963333 eV
energy without entropy = -646.50583002 energy(sigma->0) = -646.55503223
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -87.9865 2 -87.6748 3 -87.8329 4 -87.9397 5 -87.7747
6 -87.7892 7 -87.9939 8 -87.7465 9 -87.8486 10 -87.9221
11 -87.8200 12 -87.8348 13 -88.0526 14 -87.7017 15 -87.8650
16 -87.8900 17 -87.8274 18 -87.8176 19 -87.9495 20 -87.7705
21 -87.8679 22 -87.8692 23 -87.8461 24 -87.9899 25 -87.9385
26 -87.6684 27 -87.8512 28 -87.8567 29 -87.7830 30 -87.7753
31 -87.8873 32 -87.7306 33 -87.8272 34 -87.8578 35 -87.8139
36 -87.8413 37 -87.6788 38 -87.9741 39 -87.8936 40 -87.8623
41 -87.7850 42 -87.8265 43 -87.8728 44 -87.9321 45 -87.8423
46 -87.8552 47 -87.8321 48 -87.8788 49 -87.9025 50 -87.9983
51 -87.8694 52 -87.8602 53 -87.8209 54 -87.8560 55 -87.7822
56 -87.9201 57 -87.8289 58 -87.8485 59 -87.8581 60 -87.9204
61 -87.8836 62 -88.2823 63 -87.8656 64 -87.8913 65 -87.8274
66 -87.8248 67 -87.8487 68 -88.1717 69 -87.9115 70 -87.9453
71 -87.8295 72 -87.8703 73 -88.2725 74 -87.9441 75 -87.9622
76 -87.8659 77 -87.7911 78 -88.0405 79 -87.8353 80 -87.9454
81 -87.9650 82 -87.9168 83 -87.8315 84 -88.3427 85 -87.8115
86 -88.0382 87 -87.9581 88 -87.9383 89 -88.0350 90 -88.0262
91 -87.8840 92 -87.9790 93 -87.9810 94 -87.9466 95 -88.3078
96 -87.9906 97 -87.7608 98 -87.9963 99 -87.9465 100 -87.9339
101 -88.0323 102 -87.7464 103 -88.0667 104 -87.9099 105 -87.9778
106 -87.9051 107 -87.3431 108 -87.3166 109 -90.1508 110 -88.6308
111 -35.2247 112 -35.1987 113 -39.6919 114 -35.2456 115 -35.2363
116 -35.1768 117 -35.2631 118 -35.2062 119 -35.2419 120 -35.2531
121 -35.2211 122 -35.1941 123 -35.6463 124 -35.2598 125 -35.2599
126 -35.6715 127 -34.8039 128 -34.8261 129 -95.8885 130 -95.9144
131 -95.7969 132 -95.0495 133 -98.3173 134 -99.0435
E-fermi : 1.4862 XC(G=0): -6.0261 alpha+bet : -6.6246
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2233 2.00000
2 -16.6014 2.00000
3 -15.7620 2.00000
4 -15.5980 2.00000
5 -15.5035 2.00000
6 -14.2815 2.00000
7 -10.9801 2.00000
8 -10.5326 2.00000
9 -10.3039 2.00000
10 -9.8820 2.00000
11 -9.6811 2.00000
12 -9.6340 2.00000
13 -9.5969 2.00000
14 -9.5902 2.00000
15 -9.4972 2.00000
16 -9.3985 2.00000
17 -9.3677 2.00000
18 -9.3076 2.00000
19 -9.2235 2.00000
20 -9.2056 2.00000
21 -9.0733 2.00000
22 -9.0057 2.00000
23 -8.9836 2.00000
24 -8.8828 2.00000
25 -8.7980 2.00000
26 -8.7179 2.00000
27 -8.6935 2.00000
28 -8.6679 2.00000
29 -8.6551 2.00000
30 -8.5794 2.00000
31 -8.5638 2.00000
32 -8.5274 2.00000
33 -8.4823 2.00000
34 -8.4218 2.00000
35 -8.3763 2.00000
36 -8.3419 2.00000
37 -8.2993 2.00000
38 -8.2274 2.00000
39 -8.2050 2.00000
40 -8.1693 2.00000
41 -8.1110 2.00000
42 -7.9902 2.00000
43 -7.9746 2.00000
44 -7.8793 2.00000
45 -7.8238 2.00000
46 -7.7790 2.00000
47 -7.7392 2.00000
48 -7.6729 2.00000
49 -7.6197 2.00000
50 -7.5084 2.00000
51 -7.4894 2.00000
52 -7.4665 2.00000
53 -7.4355 2.00000
54 -7.3095 2.00000
55 -7.1965 2.00000
56 -7.1804 2.00000
57 -7.1168 2.00000
58 -7.0353 2.00000
59 -6.9797 2.00000
60 -6.9455 2.00000
61 -6.9256 2.00000
62 -6.8951 2.00000
63 -6.8794 2.00000
64 -6.5987 2.00000
65 -6.5899 2.00000
66 -6.5385 2.00000
67 -6.5271 2.00000
68 -6.3117 2.00000
69 -6.2371 2.00000
70 -6.1684 2.00000
71 -6.1218 2.00000
72 -6.1164 2.00000
73 -5.8462 2.00000
74 -5.7862 2.00000
75 -5.7134 2.00000
76 -5.6887 2.00000
77 -5.5147 2.00000
78 -5.4918 2.00000
79 -5.4582 2.00000
80 -5.4264 2.00000
81 -5.3971 2.00000
82 -5.3821 2.00000
83 -5.3494 2.00000
84 -5.3452 2.00000
85 -5.2814 2.00000
86 -5.2603 2.00000
87 -5.2452 2.00000
88 -5.2419 2.00000
89 -5.2383 2.00000
90 -5.1766 2.00000
91 -5.1495 2.00000
92 -5.1015 2.00000
93 -4.9966 2.00000
94 -4.9268 2.00000
95 -4.8372 2.00000
96 -4.7769 2.00000
97 -4.7391 2.00000
98 -4.7237 2.00000
99 -4.6520 2.00000
100 -4.6006 2.00000
101 -4.5401 2.00000
102 -4.4728 2.00000
103 -4.3160 2.00000
104 -4.3013 2.00000
105 -4.2696 2.00000
106 -4.2412 2.00000
107 -4.0576 2.00000
108 -3.9826 2.00000
109 -3.9605 2.00000
110 -3.9470 2.00000
111 -3.9344 2.00000
112 -3.9171 2.00000
113 -3.8946 2.00000
114 -3.8439 2.00000
115 -3.7599 2.00000
116 -3.7311 2.00000
117 -3.5009 2.00000
118 -3.4349 2.00000
119 -3.4083 2.00000
120 -3.3755 2.00000
121 -3.3325 2.00000
122 -3.3164 2.00000
123 -3.2260 2.00000
124 -3.2100 2.00000
125 -3.1641 2.00000
126 -3.0788 2.00000
127 -3.0597 2.00000
128 -3.0316 2.00000
129 -3.0015 2.00000
130 -2.9805 2.00000
131 -2.9571 2.00000
132 -2.9553 2.00000
133 -2.9136 2.00000
134 -2.8995 2.00000
135 -2.8673 2.00000
136 -2.8497 2.00000
137 -2.8347 2.00000
138 -2.8198 2.00000
139 -2.8014 2.00000
140 -2.7090 2.00000
141 -2.6876 2.00000
142 -2.6644 2.00000
143 -2.5987 2.00000
144 -2.5748 2.00000
145 -2.5614 2.00000
146 -2.5460 2.00000
147 -2.5124 2.00000
148 -2.4814 2.00000
149 -2.4477 2.00000
150 -2.4025 2.00000
151 -2.3175 2.00000
152 -2.2887 2.00000
153 -2.2497 2.00000
154 -2.2056 2.00000
155 -2.1612 2.00000
156 -2.0996 2.00000
157 -2.0756 2.00000
158 -2.0418 2.00000
159 -1.9942 2.00000
160 -1.9740 2.00000
161 -1.9342 2.00000
162 -1.8922 2.00000
163 -1.8507 2.00000
164 -1.7242 2.00000
165 -1.7075 2.00000
166 -1.6626 2.00000
167 -1.6067 2.00000
168 -1.6001 2.00000
169 -1.5686 2.00000
170 -1.5627 2.00000
171 -1.5214 2.00000
172 -1.5147 2.00000
173 -1.4977 2.00000
174 -1.4330 2.00000
175 -1.4217 2.00000
176 -1.3781 2.00000
177 -1.3312 2.00000
178 -1.3274 2.00000
179 -1.2597 2.00000
180 -1.2304 2.00000
181 -1.1816 2.00000
182 -1.1732 2.00000
183 -1.1477 2.00000
184 -1.1446 2.00000
185 -1.1247 2.00000
186 -1.1179 2.00000
187 -1.0864 2.00000
188 -1.0651 2.00000
189 -1.0423 2.00000
190 -1.0300 2.00000
191 -1.0038 2.00000
192 -0.9844 2.00000
193 -0.9714 2.00000
194 -0.9610 2.00000
195 -0.9469 2.00000
196 -0.9225 2.00000
197 -0.9183 2.00000
198 -0.9139 2.00000
199 -0.8784 2.00000
200 -0.8575 2.00000
201 -0.8230 2.00000
202 -0.7882 2.00000
203 -0.7777 2.00000
204 -0.7633 2.00000
205 -0.7460 2.00000
206 -0.7316 2.00000
207 -0.7158 2.00000
208 -0.6928 2.00000
209 -0.6809 2.00000
210 -0.6439 2.00000
211 -0.6329 2.00000
212 -0.6040 2.00000
213 -0.5679 2.00000
214 -0.5282 2.00000
215 -0.4722 2.00000
216 -0.4479 2.00000
217 -0.4291 2.00000
218 -0.3575 2.00000
219 -0.3001 2.00000
220 -0.2716 2.00000
221 -0.2557 2.00000
222 -0.2271 2.00000
223 -0.1540 2.00000
224 -0.1343 2.00000
225 -0.1133 2.00000
226 -0.0986 2.00000
227 -0.0514 2.00000
228 -0.0428 2.00000
229 -0.0056 2.00000
230 0.0294 2.00000
231 0.0580 2.00000
232 0.1135 2.00000
233 0.1454 2.00000
234 0.2630 2.00000
235 0.2994 2.00000
236 0.3125 2.00000
237 0.3576 2.00000
238 0.4080 2.00000
239 0.4828 2.00000
240 0.5207 2.00000
241 0.5595 2.00000
242 0.6073 2.00000
243 0.6306 2.00000
244 0.6493 2.00000
245 0.7234 2.00000
246 0.7979 2.00001
247 0.8238 2.00003
248 0.9264 2.00055
249 1.0110 2.00396
250 1.4093 1.60021
251 1.4371 1.40152
252 1.5977 0.19975
253 1.8454 -0.02917
254 1.8534 -0.02617
255 1.9348 -0.00675
256 2.0217 -0.00101
257 2.1613 -0.00002
258 2.3500 -0.00000
259 2.3908 -0.00000
260 2.4424 -0.00000
261 2.4815 -0.00000
262 2.5395 -0.00000
263 2.5788 -0.00000
264 2.7606 -0.00000
265 2.7897 -0.00000
266 2.8246 -0.00000
267 2.8552 -0.00000
268 2.8820 -0.00000
269 2.9141 -0.00000
270 2.9374 -0.00000
271 2.9609 -0.00000
272 2.9949 -0.00000
273 3.0015 -0.00000
274 3.0393 -0.00000
275 3.0696 -0.00000
276 3.0835 -0.00000
277 3.1193 -0.00000
278 3.1397 -0.00000
279 3.1464 -0.00000
280 3.1720 -0.00000
281 3.1775 -0.00000
282 3.1955 -0.00000
283 3.2149 -0.00000
284 3.2297 -0.00000
285 3.2503 -0.00000
286 3.2691 -0.00000
287 3.3011 -0.00000
288 3.3228 -0.00000
289 3.3673 -0.00000
290 3.3900 -0.00000
291 3.4320 -0.00000
292 3.4436 -0.00000
293 3.4863 -0.00000
294 3.4884 -0.00000
295 3.5086 -0.00000
296 3.5305 -0.00000
297 3.5637 -0.00000
298 3.5749 -0.00000
299 3.5882 -0.00000
300 3.6436 -0.00000
301 3.6661 -0.00000
302 3.6883 -0.00000
303 3.7351 -0.00000
304 3.7778 -0.00000
305 3.8467 -0.00000
306 3.8810 -0.00000
307 3.9238 -0.00000
308 3.9452 -0.00000
309 3.9808 -0.00000
310 4.0229 -0.00000
311 4.0679 -0.00000
312 4.0856 -0.00000
313 4.1154 -0.00000
314 4.1465 -0.00000
315 4.1754 -0.00000
316 4.2127 -0.00000
317 4.2503 -0.00000
318 4.3020 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2233 2.00000
2 -16.6013 2.00000
3 -15.7620 2.00000
4 -15.5980 2.00000
5 -15.5035 2.00000
6 -14.2815 2.00000
7 -10.9801 2.00000
8 -10.3289 2.00000
9 -10.2856 2.00000
10 -10.1121 2.00000
11 -10.0256 2.00000
12 -9.7034 2.00000
13 -9.5992 2.00000
14 -9.4041 2.00000
15 -9.3872 2.00000
16 -9.3662 2.00000
17 -9.3421 2.00000
18 -9.2055 2.00000
19 -9.1983 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------