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 2023.04.22 14:22:16
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-05
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 = 1.11 0.73 0.32 0.77 0.99
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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 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 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 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] = [ 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 = 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.852 0.042 0.298- 82 1.77 45 1.78 51 1.88 72 1.91 58 1.91 79 1.92
2 0.851 0.041 0.238- 84 1.76 43 1.77 50 1.88 58 1.89 73 1.90 79 1.91
3 0.116 0.290 0.296- 56 1.69 60 1.74 46 1.76 49 1.76 61 2.00 55 2.20
4 0.088 0.291 0.236- 47 1.75 48 1.76 57 1.80 61 1.87 54 1.91 60 2.07
5 0.843 0.290 0.218- 57 1.66 74 1.67 44 1.67 43 1.67 10 2.59
6 0.895 0.291 0.322- 56 1.61 75 1.64 45 1.71 42 1.71 10 2.66
7 0.100 0.040 0.217- 53 1.66 50 1.66 87 1.69 48 1.69 9 2.52
8 0.103 0.041 0.318- 51 1.65 52 1.66 89 1.69 46 1.70 9 2.53
9 0.101 0.041 0.267- 46 1.78 87 1.79 59 1.79 89 1.79 58 1.80 48 1.82 7 2.52 8 2.53
10 0.848 0.290 0.270- 80 1.71 61 1.78 42 1.83 45 1.84 44 1.85 43 1.85 5 2.59 6 2.66
11 0.350 0.041 0.297- 102 1.76 65 1.77 52 1.86 59 1.89 71 1.89 78 1.94
12 0.351 0.040 0.237- 104 1.76 63 1.77 78 1.88 59 1.89 70 1.90 53 1.90
13 0.585 0.290 0.290- 81 1.69 80 1.69 66 1.75 69 1.75 76 1.79
14 0.588 0.290 0.230- 77 1.75 68 1.75 67 1.75 74 1.79 81 1.97
15 0.340 0.291 0.215- 54 1.64 63 1.68 64 1.69 77 1.69 20 2.54
16 0.369 0.290 0.317- 55 1.61 76 1.66 65 1.70 62 1.70 20 2.56
17 0.602 0.039 0.216- 73 1.66 70 1.66 107 1.69 68 1.70 19 2.53
18 0.598 0.042 0.317- 72 1.64 71 1.65 109 1.68 66 1.71 19 2.52
19 0.601 0.040 0.267- 107 1.77 66 1.78 78 1.78 79 1.78 109 1.80 68 1.88 18 2.52 17 2.53
20 0.347 0.290 0.266- 60 1.72 81 1.78 65 1.79 62 1.79 63 1.80 64 1.82 15 2.54 16 2.56
21 0.853 0.539 0.298- 85 1.76 42 1.78 98 1.89 91 1.90 112 1.91 119 1.91
22 0.850 0.540 0.238- 83 1.76 44 1.77 90 1.84 119 1.90 98 1.90 113 1.91
23 0.101 0.790 0.297- 89 1.76 86 1.77 101 1.88 95 1.89 96 1.89 100 1.91
24 0.101 0.790 0.237- 88 1.77 87 1.77 94 1.88 97 1.88 100 1.88 101 1.92
25 0.851 0.790 0.217- 97 1.66 114 1.66 83 1.69 84 1.69 30 2.52
26 0.851 0.790 0.318- 96 1.66 115 1.67 82 1.69 85 1.69 30 2.52
27 0.095 0.541 0.216- 93 1.63 90 1.65 88 1.70 47 1.71 29 2.54
28 0.103 0.540 0.317- 92 1.65 91 1.66 86 1.68 49 1.70 29 2.53
29 0.101 0.540 0.267- 88 1.78 49 1.79 99 1.80 98 1.80 47 1.80 86 1.81 28 2.53 27 2.54
30 0.851 0.790 0.268- 101 1.78 120 1.79 83 1.80 84 1.80 82 1.81 85 1.81 26 2.52 25 2.52
31 0.349 0.540 0.297- 105 1.76 62 1.77 92 1.84 111 1.87 99 1.89 118 1.95
32 0.355 0.541 0.238- 103 1.74 64 1.76 118 1.83 110 1.86 99 1.88 93 2.18
33 0.602 0.790 0.297- 109 1.77 106 1.77 120 1.88 115 1.88 116 1.89 121 1.93
34 0.601 0.790 0.237- 107 1.77 108 1.78 121 1.87 114 1.88 117 1.89 120 1.91
35 0.351 0.790 0.216- 94 1.66 117 1.67 104 1.69 103 1.69 40 2.53
36 0.351 0.791 0.317- 95 1.65 116 1.66 102 1.69 105 1.69 40 2.52
37 0.601 0.541 0.216- 113 1.65 110 1.67 108 1.68 67 1.70 39 2.54
38 0.599 0.538 0.318- 112 1.66 111 1.67 106 1.69 69 1.71 39 2.52
39 0.602 0.541 0.267- 119 1.77 108 1.77 69 1.78 118 1.78 106 1.80 67 1.90 38 2.52 37 2.54
40 0.351 0.791 0.267- 100 1.78 121 1.79 102 1.79 104 1.79 105 1.80 103 1.81 36 2.52 35 2.53
41 0.826 0.333 0.383- 75 1.71 177 1.85 179 2.07
42 0.855 0.388 0.298- 6 1.71 21 1.78 10 1.83
43 0.844 0.190 0.241- 5 1.67 2 1.77 10 1.85
44 0.843 0.391 0.241- 5 1.67 22 1.77 10 1.85
45 0.854 0.193 0.298- 6 1.71 1 1.78 10 1.84
46 0.106 0.142 0.293- 8 1.70 3 1.76 9 1.78
47 0.100 0.438 0.240- 27 1.71 4 1.75 29 1.80
48 0.100 0.144 0.240- 7 1.69 4 1.76 9 1.82
49 0.106 0.439 0.293- 28 1.70 3 1.76 29 1.79
50 0.962 0.042 0.211- 7 1.66 2 1.88
51 0.966 0.043 0.324- 8 1.65 1 1.88
52 0.241 0.041 0.323- 8 1.66 11 1.86
53 0.238 0.040 0.210- 7 1.66 12 1.90
54 0.203 0.290 0.209- 15 1.64 4 1.91
55 0.241 0.290 0.328- 16 1.61 3 2.20
56 0.031 0.291 0.323- 6 1.61 3 1.69
57 0.980 0.291 0.210- 5 1.66 4 1.80
58 0.949 0.044 0.268- 9 1.80 2 1.89 1 1.91
59 0.253 0.041 0.267- 9 1.79 11 1.89 12 1.89
60 0.201 0.290 0.267- 20 1.72 3 1.74 4 2.07
61 0.999 0.290 0.267- 10 1.78 4 1.87 3 2.00
62 0.357 0.391 0.293- 16 1.70 31 1.77 20 1.79
63 0.347 0.190 0.239- 15 1.68 12 1.77 20 1.80
64 0.346 0.392 0.239- 15 1.69 32 1.76 20 1.82
65 0.357 0.190 0.293- 16 1.70 11 1.77 20 1.79
66 0.598 0.143 0.293- 18 1.71 13 1.75 19 1.78
67 0.601 0.434 0.239- 37 1.70 14 1.75 39 1.90
68 0.602 0.147 0.239- 17 1.70 14 1.75 19 1.88
69 0.599 0.438 0.293- 38 1.71 13 1.75 39 1.78
70 0.464 0.039 0.210- 17 1.66 12 1.90
71 0.461 0.044 0.324- 18 1.65 11 1.89
72 0.734 0.045 0.325- 18 1.64 1 1.91
73 0.740 0.040 0.210- 17 1.66 2 1.90
74 0.708 0.290 0.208- 5 1.67 14 1.79
75 0.824 0.297 0.350- 6 1.64 41 1.71
76 0.509 0.290 0.321- 16 1.66 13 1.79
77 0.478 0.291 0.207- 15 1.69 14 1.75
78 0.450 0.041 0.266- 19 1.78 12 1.88 11 1.94
79 0.752 0.043 0.268- 19 1.78 2 1.91 1 1.92
80 0.703 0.290 0.271- 13 1.69 10 1.71
81 0.497 0.291 0.263- 13 1.69 20 1.78 14 1.97
82 0.851 0.893 0.295- 26 1.69 1 1.77 30 1.81
83 0.850 0.688 0.241- 25 1.69 22 1.76 30 1.80
84 0.851 0.892 0.241- 25 1.69 2 1.76 30 1.80
85 0.851 0.687 0.295- 26 1.69 21 1.76 30 1.81
86 0.101 0.641 0.294- 28 1.68 23 1.77 29 1.81
87 0.100 0.939 0.240- 7 1.69 24 1.77 9 1.79
88 0.100 0.641 0.240- 27 1.70 24 1.77 29 1.78
89 0.101 0.939 0.294- 8 1.69 23 1.76 9 1.79
90 0.956 0.539 0.211- 27 1.65 22 1.84
91 0.967 0.537 0.325- 28 1.66 21 1.90
92 0.241 0.540 0.324- 28 1.65 31 1.84
93 0.227 0.541 0.206- 27 1.63 32 2.18
94 0.213 0.790 0.210- 35 1.66 24 1.88
95 0.213 0.790 0.324- 36 1.65 23 1.89
96 0.989 0.790 0.324- 26 1.66 23 1.89
97 0.988 0.790 0.211- 25 1.66 24 1.88
98 0.949 0.537 0.268- 29 1.80 21 1.89 22 1.90
99 0.254 0.540 0.267- 29 1.80 32 1.88 31 1.89
100 0.200 0.790 0.267- 40 1.78 24 1.88 23 1.91
101 0.002 0.790 0.267- 30 1.78 23 1.88 24 1.92
102 0.352 0.892 0.293- 36 1.69 11 1.76 40 1.79
103 0.350 0.688 0.240- 35 1.69 32 1.74 40 1.81
104 0.351 0.891 0.240- 35 1.69 12 1.76 40 1.79
105 0.352 0.688 0.293- 36 1.69 31 1.76 40 1.80
106 0.600 0.641 0.294- 38 1.69 33 1.77 39 1.80
107 0.603 0.940 0.240- 17 1.69 19 1.77 34 1.77
108 0.603 0.640 0.241- 37 1.68 39 1.77 34 1.78
109 0.599 0.939 0.294- 18 1.68 33 1.77 19 1.80
110 0.462 0.541 0.210- 37 1.67 32 1.86
111 0.460 0.537 0.324- 38 1.67 31 1.87
112 0.736 0.535 0.324- 38 1.66 21 1.91
113 0.739 0.541 0.210- 37 1.65 22 1.91
114 0.713 0.790 0.211- 25 1.66 34 1.88
115 0.713 0.791 0.324- 26 1.67 33 1.88
116 0.489 0.790 0.324- 36 1.66 33 1.89
117 0.490 0.790 0.210- 35 1.67 34 1.89
118 0.451 0.539 0.266- 39 1.78 32 1.83 31 1.95
119 0.752 0.537 0.268- 39 1.77 22 1.90 21 1.91
120 0.700 0.790 0.268- 30 1.79 33 1.88 34 1.91
121 0.502 0.790 0.267- 40 1.79 34 1.87 33 1.93
122 0.407 0.437 0.401- 178 1.54
123 0.152 0.023 0.801-
124 0.080 0.063 0.772-
125 0.216 0.985 0.778- 160 1.00
126 0.167 0.734 0.767- 161 1.08
127 0.299 0.798 0.774- 161 1.14
128 0.277 0.917 0.733- 162 1.09
129 0.143 0.855 0.727- 162 1.09
130 0.232 0.667 0.721- 163 1.10
131 0.365 0.728 0.728- 163 1.10
132 0.342 0.852 0.688- 164 1.10
133 0.209 0.790 0.681- 164 1.10
134 0.299 0.603 0.675- 165 1.10
135 0.432 0.664 0.683- 165 1.10
136 0.410 0.789 0.643- 166 1.10
137 0.278 0.727 0.636- 166 1.10
138 0.368 0.540 0.630- 167 1.10
139 0.500 0.601 0.638- 167 1.10
140 0.481 0.725 0.598- 168 1.10
141 0.348 0.665 0.590- 168 1.10
142 0.437 0.475 0.585- 169 1.10
143 0.570 0.537 0.592- 169 1.10
144 0.546 0.659 0.552- 170 1.10
145 0.413 0.597 0.545- 170 1.10
146 0.506 0.407 0.541- 171 1.10
147 0.638 0.475 0.545- 171 1.10
148 0.594 0.591 0.505- 172 1.10
149 0.464 0.518 0.501- 172 1.10
150 0.574 0.336 0.497- 173 1.10
151 0.700 0.418 0.497- 173 1.10
152 0.622 0.521 0.457- 174 1.10
153 0.503 0.431 0.457- 174 1.10
154 0.636 0.266 0.452- 175 1.10
155 0.748 0.363 0.449- 175 1.10
156 0.634 0.451 0.410- 176 1.09
157 0.535 0.341 0.414- 176 1.09
158 0.655 0.254 0.381- 177 1.09
159 0.718 0.213 0.411- 177 1.15
160 0.164 0.920 0.782- 125 1.00 161 1.63
161 0.212 0.813 0.765- 126 1.08 127 1.14 162 1.52 160 1.63
162 0.227 0.839 0.735- 129 1.09 128 1.09 163 1.51 161 1.52
163 0.282 0.745 0.719- 130 1.10 131 1.10 164 1.51 162 1.51
164 0.293 0.774 0.690- 132 1.10 133 1.10 165 1.51 163 1.51
165 0.348 0.681 0.674- 134 1.10 135 1.10 164 1.51 166 1.51
166 0.361 0.710 0.645- 136 1.10 137 1.10 167 1.51 165 1.51
167 0.417 0.618 0.628- 138 1.10 139 1.10 166 1.51 168 1.51
168 0.431 0.647 0.599- 140 1.10 141 1.10 169 1.51 167 1.51
169 0.486 0.554 0.583- 143 1.10 142 1.10 170 1.50 168 1.51
170 0.497 0.580 0.554- 144 1.10 145 1.10 169 1.50 171 1.51
171 0.551 0.487 0.538- 147 1.10 146 1.10 172 1.51 170 1.51
172 0.552 0.510 0.508- 148 1.10 149 1.10 171 1.51 173 1.51
173 0.609 0.419 0.492- 151 1.10 150 1.10 174 1.50 172 1.51
174 0.593 0.436 0.462- 153 1.10 152 1.10 175 1.50 173 1.50
175 0.657 0.352 0.446- 155 1.10 154 1.10 174 1.50 176 1.51
176 0.624 0.364 0.417- 156 1.09 157 1.09 177 1.45 175 1.51
177 0.691 0.292 0.399- 158 1.09 159 1.15 176 1.45 41 1.85
178 0.294 0.383 0.392- 122 1.54
179 0.855 0.491 0.400- 41 2.07
180 0.935 0.094 0.390-
LATTYP: Found a simple tetragonal cell.
ALAT = 11.8052891300
C/A-ratio = 4.2353897011
Lattice vectors:
A1 = ( 11.8052891300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.8052891300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 50.0000000000)
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 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 : 6968.2426
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
position of ions in fractional coordinates (direct lattice)
0.851520420 0.041983240 0.298202600
0.851056150 0.041004290 0.237707740
0.115688310 0.290144570 0.295705270
0.087783190 0.290850460 0.235714950
0.843296540 0.290419830 0.217911490
0.894819000 0.290823030 0.321752410
0.100099860 0.040293080 0.216572280
0.102661860 0.040907570 0.317553400
0.101126630 0.040530020 0.267015040
0.848466830 0.290286060 0.269715260
0.349708600 0.040832890 0.296687110
0.350919710 0.039603680 0.236693930
0.585413970 0.290302270 0.289991290
0.588266260 0.290250230 0.230357510
0.339508480 0.290527610 0.215269580
0.369157420 0.290070410 0.317144010
0.602115410 0.038937660 0.216153680
0.598490680 0.042213500 0.317120680
0.601055720 0.039916130 0.266778680
0.346722710 0.289850710 0.266137600
0.852561690 0.538548430 0.297899070
0.849858630 0.539630960 0.237697430
0.100504870 0.790315770 0.296968600
0.101342550 0.789748700 0.237130070
0.850509380 0.790177690 0.217341640
0.851376040 0.790439400 0.318136890
0.094628690 0.540586450 0.215778020
0.103373830 0.539738370 0.317151890
0.101447150 0.539848570 0.266536320
0.851050690 0.790456310 0.267764890
0.349052630 0.539669060 0.297018610
0.355015400 0.540799510 0.237632310
0.601726010 0.790234310 0.297385230
0.600816630 0.790197780 0.237447140
0.350781430 0.789955750 0.216289420
0.350900390 0.790535640 0.317225560
0.601362750 0.541445600 0.216448790
0.598664230 0.538067710 0.317715250
0.602195610 0.540814520 0.267231350
0.350927990 0.790533310 0.266843280
0.825634650 0.332923000 0.383085800
0.854850890 0.387736620 0.298077980
0.843688680 0.189550740 0.241395800
0.843073960 0.390928730 0.241479550
0.854020340 0.193128700 0.298382890
0.105765550 0.142105570 0.293242540
0.100089930 0.437717390 0.239785760
0.100135780 0.143623420 0.240056270
0.105994930 0.438689700 0.293054280
0.961610890 0.041608050 0.210561710
0.965716820 0.042890000 0.324369430
0.240788080 0.040606260 0.323472640
0.237812150 0.039642560 0.209781780
0.203245530 0.290143710 0.208950490
0.240947650 0.290076460 0.328250150
0.030728690 0.290705420 0.323007450
0.979788590 0.290690740 0.210171650
0.949072460 0.044089290 0.267659880
0.252899170 0.041018540 0.266659290
0.200966270 0.290446060 0.267245620
0.999023050 0.290477280 0.266663160
0.356691980 0.390673930 0.292906050
0.346668110 0.189550000 0.239026550
0.346185790 0.392269410 0.238948750
0.356951840 0.189789290 0.292880340
0.597861020 0.142970630 0.292686790
0.601474000 0.433709370 0.239001240
0.601585850 0.146691380 0.238806360
0.598527800 0.437716560 0.293167080
0.463905400 0.039156960 0.209763960
0.461357470 0.043584290 0.323830950
0.734119980 0.044841910 0.324521930
0.740210340 0.039771630 0.210072450
0.707855000 0.290317260 0.208476630
0.823826190 0.296957150 0.349897620
0.509041390 0.290025610 0.320852370
0.478257250 0.290710500 0.207017350
0.450364770 0.041321830 0.266079110
0.751875550 0.043307120 0.267812450
0.703363970 0.290366690 0.270760770
0.497204750 0.290575810 0.263380500
0.850845570 0.893222410 0.294587730
0.849962870 0.688333340 0.241129500
0.850593790 0.892457020 0.241031550
0.851012240 0.687314270 0.294564400
0.101189600 0.641382460 0.293549220
0.099774080 0.939390510 0.240470730
0.099955270 0.640687410 0.240199560
0.100852840 0.938921560 0.293703940
0.956406030 0.539101640 0.210922720
0.966648580 0.537492040 0.324587270
0.240538230 0.539866720 0.323562330
0.226995810 0.541057460 0.206166220
0.212590790 0.790395620 0.210134000
0.213491200 0.790308240 0.323741280
0.989491630 0.790061720 0.324245210
0.988035790 0.790002880 0.210571910
0.949173890 0.536637190 0.267683650
0.253578310 0.539531730 0.266642160
0.199743830 0.790116110 0.266819900
0.001698120 0.790075140 0.267454910
0.351898090 0.892222020 0.293437890
0.350459480 0.687853830 0.240016500
0.350978680 0.891496610 0.240052000
0.351733770 0.688296070 0.293469030
0.600032340 0.640764200 0.294282260
0.602992250 0.939850130 0.240427620
0.602841840 0.640427350 0.240709930
0.599353120 0.939281130 0.293793070
0.462244640 0.541415290 0.210257440
0.459530670 0.537021480 0.323924390
0.736148560 0.535449610 0.324465990
0.738576790 0.541009110 0.210018070
0.712580390 0.790337580 0.210735080
0.712793880 0.790530690 0.324355150
0.488516710 0.790406000 0.324062660
0.489869600 0.789639120 0.210324790
0.451257980 0.539106100 0.266445810
0.752111990 0.537241320 0.267863830
0.699807980 0.790200590 0.267751310
0.502457150 0.789919300 0.266817430
0.406795800 0.436679730 0.401039830
0.151914980 0.022642950 0.801143260
0.079545120 0.063284040 0.772408460
0.215906090 0.984691550 0.778342710
0.166723780 0.733858380 0.766788860
0.299126000 0.797530490 0.773674180
0.276615680 0.917005030 0.733468370
0.143466980 0.855476650 0.726784030
0.231956180 0.667200600 0.721057130
0.365379720 0.728324770 0.727974090
0.341567320 0.852352510 0.688380000
0.208964380 0.789923780 0.681363520
0.299234710 0.602768980 0.675235090
0.431777120 0.664444890 0.682657270
0.410076730 0.789205740 0.643216290
0.277703240 0.727230220 0.635737910
0.367783320 0.539806870 0.629772070
0.500115460 0.601085110 0.637502500
0.481130820 0.725151630 0.597946930
0.348163020 0.664871810 0.590339540
0.436881010 0.475431590 0.585097260
0.569814670 0.537332830 0.591916000
0.545788830 0.659026050 0.551858920
0.412822660 0.596563130 0.545312110
0.505951630 0.407083960 0.541226770
0.638125050 0.474962400 0.545243980
0.593520200 0.591444460 0.504594000
0.464300500 0.518025660 0.500804770
0.574451040 0.335997460 0.497371830
0.699718490 0.417616160 0.497156030
0.621560440 0.521272880 0.456793300
0.502763880 0.430966050 0.456963030
0.636166690 0.265609790 0.452338930
0.748115070 0.362739440 0.448764770
0.634124370 0.451218460 0.410368840
0.535283890 0.341034080 0.413551650
0.654594830 0.254322210 0.380937260
0.718078210 0.213299570 0.411092870
0.163691540 0.919809770 0.781953880
0.211729610 0.812741900 0.764716300
0.226896350 0.839322250 0.735260250
0.281664380 0.745197810 0.719385700
0.292770260 0.773556000 0.690042570
0.348373610 0.681472460 0.673824580
0.361083760 0.710368020 0.644621680
0.417108330 0.618471530 0.628474950
0.431177520 0.646906040 0.599310070
0.486008970 0.554073910 0.583241850
0.496976390 0.580360130 0.553904830
0.551424000 0.487088800 0.537833220
0.551611600 0.509772400 0.508201960
0.609479050 0.419217850 0.491909290
0.592904750 0.435767840 0.462364890
0.656921620 0.351934870 0.445542310
0.623621930 0.363683420 0.416587860
0.690649310 0.291643090 0.399073810
0.294288860 0.383181150 0.391937700
0.855017900 0.491450710 0.399606910
0.934725710 0.094376470 0.389832590
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
----------------------------------------------------------------------------------------
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)
0.042353897 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042353897 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.020000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.042353897 0.042353897 0.020000000
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
0.042354 0.000000 0.000000 1.000000
0.000000 0.042354 0.000000 1.000000
0.042354 0.042354 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 478
number of dos NEDOS = 301 number of ions NIONS = 180
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 900000
max r-space proj IRMAX = 1473 max aug-charges IRDMAX= 4517
dimension x,y,z NGX = 60 NGY = 60 NGZ = 250
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 500
support grid NGXF= 120 NGYF= 120 NGZF= 500
ions per type = 41 80 38 18 3
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.62 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. 19.25 19.25 81.54*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-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.318E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01 35.45
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 775.0000 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 = 0.52E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.71 261.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.787289 1.487761 8.433222 0.619824
Thomas-Fermi vector in A = 1.892000
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 90
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 : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04235390 0.00000000 0.00000000 0.250
0.00000000 0.04235390 0.00000000 0.250
0.04235390 0.04235390 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)
0.85152042 0.04198324 0.29820260
0.85105615 0.04100429 0.23770774
0.11568831 0.29014457 0.29570527
0.08778319 0.29085046 0.23571495
0.84329654 0.29041983 0.21791149
0.89481900 0.29082303 0.32175241
0.10009986 0.04029308 0.21657228
0.10266186 0.04090757 0.31755340
0.10112663 0.04053002 0.26701504
0.84846683 0.29028606 0.26971526
0.34970860 0.04083289 0.29668711
0.35091971 0.03960368 0.23669393
0.58541397 0.29030227 0.28999129
0.58826626 0.29025023 0.23035751
0.33950848 0.29052761 0.21526958
0.36915742 0.29007041 0.31714401
0.60211541 0.03893766 0.21615368
0.59849068 0.04221350 0.31712068
0.60105572 0.03991613 0.26677868
0.34672271 0.28985071 0.26613760
0.85256169 0.53854843 0.29789907
0.84985863 0.53963096 0.23769743
0.10050487 0.79031577 0.29696860
0.10134255 0.78974870 0.23713007
0.85050938 0.79017769 0.21734164
0.85137604 0.79043940 0.31813689
0.09462869 0.54058645 0.21577802
0.10337383 0.53973837 0.31715189
0.10144715 0.53984857 0.26653632
0.85105069 0.79045631 0.26776489
0.34905263 0.53966906 0.29701861
0.35501540 0.54079951 0.23763231
0.60172601 0.79023431 0.29738523
0.60081663 0.79019778 0.23744714
0.35078143 0.78995575 0.21628942
0.35090039 0.79053564 0.31722556
0.60136275 0.54144560 0.21644879
0.59866423 0.53806771 0.31771525
0.60219561 0.54081452 0.26723135
0.35092799 0.79053331 0.26684328
0.82563465 0.33292300 0.38308580
0.85485089 0.38773662 0.29807798
0.84368868 0.18955074 0.24139580
0.84307396 0.39092873 0.24147955
0.85402034 0.19312870 0.29838289
0.10576555 0.14210557 0.29324254
0.10008993 0.43771739 0.23978576
0.10013578 0.14362342 0.24005627
0.10599493 0.43868970 0.29305428
0.96161089 0.04160805 0.21056171
0.96571682 0.04289000 0.32436943
0.24078808 0.04060626 0.32347264
0.23781215 0.03964256 0.20978178
0.20324553 0.29014371 0.20895049
0.24094765 0.29007646 0.32825015
0.03072869 0.29070542 0.32300745
0.97978859 0.29069074 0.21017165
0.94907246 0.04408929 0.26765988
0.25289917 0.04101854 0.26665929
0.20096627 0.29044606 0.26724562
0.99902305 0.29047728 0.26666316
0.35669198 0.39067393 0.29290605
0.34666811 0.18955000 0.23902655
0.34618579 0.39226941 0.23894875
0.35695184 0.18978929 0.29288034
0.59786102 0.14297063 0.29268679
0.60147400 0.43370937 0.23900124
0.60158585 0.14669138 0.23880636
0.59852780 0.43771656 0.29316708
0.46390540 0.03915696 0.20976396
0.46135747 0.04358429 0.32383095
0.73411998 0.04484191 0.32452193
0.74021034 0.03977163 0.21007245
0.70785500 0.29031726 0.20847663
0.82382619 0.29695715 0.34989762
0.50904139 0.29002561 0.32085237
0.47825725 0.29071050 0.20701735
0.45036477 0.04132183 0.26607911
0.75187555 0.04330712 0.26781245
0.70336397 0.29036669 0.27076077
0.49720475 0.29057581 0.26338050
0.85084557 0.89322241 0.29458773
0.84996287 0.68833334 0.24112950
0.85059379 0.89245702 0.24103155
0.85101224 0.68731427 0.29456440
0.10118960 0.64138246 0.29354922
0.09977408 0.93939051 0.24047073
0.09995527 0.64068741 0.24019956
0.10085284 0.93892156 0.29370394
0.95640603 0.53910164 0.21092272
0.96664858 0.53749204 0.32458727
0.24053823 0.53986672 0.32356233
0.22699581 0.54105746 0.20616622
0.21259079 0.79039562 0.21013400
0.21349120 0.79030824 0.32374128
0.98949163 0.79006172 0.32424521
0.98803579 0.79000288 0.21057191
0.94917389 0.53663719 0.26768365
0.25357831 0.53953173 0.26664216
0.19974383 0.79011611 0.26681990
0.00169812 0.79007514 0.26745491
0.35189809 0.89222202 0.29343789
0.35045948 0.68785383 0.24001650
0.35097868 0.89149661 0.24005200
0.35173377 0.68829607 0.29346903
0.60003234 0.64076420 0.29428226
0.60299225 0.93985013 0.24042762
0.60284184 0.64042735 0.24070993
0.59935312 0.93928113 0.29379307
0.46224464 0.54141529 0.21025744
0.45953067 0.53702148 0.32392439
0.73614856 0.53544961 0.32446599
0.73857679 0.54100911 0.21001807
0.71258039 0.79033758 0.21073508
0.71279388 0.79053069 0.32435515
0.48851671 0.79040600 0.32406266
0.48986960 0.78963912 0.21032479
0.45125798 0.53910610 0.26644581
0.75211199 0.53724132 0.26786383
0.69980798 0.79020059 0.26775131
0.50245715 0.78991930 0.26681743
0.40679580 0.43667973 0.40103983
0.15191498 0.02264295 0.80114326
0.07954512 0.06328404 0.77240846
0.21590609 0.98469155 0.77834271
0.16672378 0.73385838 0.76678886
0.29912600 0.79753049 0.77367418
0.27661568 0.91700503 0.73346837
0.14346698 0.85547665 0.72678403
0.23195618 0.66720060 0.72105713
0.36537972 0.72832477 0.72797409
0.34156732 0.85235251 0.68838000
0.20896438 0.78992378 0.68136352
0.29923471 0.60276898 0.67523509
0.43177712 0.66444489 0.68265727
0.41007673 0.78920574 0.64321629
0.27770324 0.72723022 0.63573791
0.36778332 0.53980687 0.62977207
0.50011546 0.60108511 0.63750250
0.48113082 0.72515163 0.59794693
0.34816302 0.66487181 0.59033954
0.43688101 0.47543159 0.58509726
0.56981467 0.53733283 0.59191600
0.54578883 0.65902605 0.55185892
0.41282266 0.59656313 0.54531211
0.50595163 0.40708396 0.54122677
0.63812505 0.47496240 0.54524398
0.59352020 0.59144446 0.50459400
0.46430050 0.51802566 0.50080477
0.57445104 0.33599746 0.49737183
0.69971849 0.41761616 0.49715603
0.62156044 0.52127288 0.45679330
0.50276388 0.43096605 0.45696303
0.63616669 0.26560979 0.45233893
0.74811507 0.36273944 0.44876477
0.63412437 0.45121846 0.41036884
0.53528389 0.34103408 0.41355165
0.65459483 0.25432221 0.38093726
0.71807821 0.21329957 0.41109287
0.16369154 0.91980977 0.78195388
0.21172961 0.81274190 0.76471630
0.22689635 0.83932225 0.73526025
0.28166438 0.74519781 0.71938570
0.29277026 0.77355600 0.69004257
0.34837361 0.68147246 0.67382458
0.36108376 0.71036802 0.64462168
0.41710833 0.61847153 0.62847495
0.43117752 0.64690604 0.59931007
0.48600897 0.55407391 0.58324185
0.49697639 0.58036013 0.55390483
0.55142400 0.48708880 0.53783322
0.55161160 0.50977240 0.50820196
0.60947905 0.41921785 0.49190929
0.59290475 0.43576784 0.46236489
0.65692162 0.35193487 0.44554231
0.62362193 0.36368342 0.41658786
0.69064931 0.29164309 0.39907381
0.29428886 0.38318115 0.39193770
0.85501790 0.49145071 0.39960691
0.93472571 0.09437647 0.38983259
position of ions in cartesian coordinates (Angst):
10.05244476 0.49562429 14.91013000
10.04696392 0.48406750 11.88538700
1.36573395 3.42524054 14.78526350
1.03630594 3.43357377 11.78574750
9.95535948 3.42849006 10.89557450
10.56359701 3.43324995 16.08762050
1.18170779 0.47567146 10.82861400
1.21195294 0.48292569 15.87767000
1.19382911 0.47846860 13.35075200
10.01639625 3.42691087 13.48576300
4.12841113 0.48204407 14.83435550
4.14270864 0.46753289 11.83469650
6.91098118 3.42710223 14.49956450
6.94465328 3.42648789 11.51787550
4.00799577 3.42976244 10.76347900
4.35801008 3.42436506 15.85720050
7.10814650 0.45967033 10.80768400
7.06535552 0.49834257 15.85603400
7.09563656 0.47122146 13.33893400
4.09316184 3.42177144 13.30688000
10.06473725 6.35771993 14.89495350
10.03282685 6.37049951 11.88487150
1.18648905 9.32990617 14.84843000
1.19637810 9.32321174 11.85650350
10.04050914 9.32827609 10.86708200
10.05074031 9.33136566 15.90684450
1.11711905 6.38177934 10.78890100
1.22035795 6.37176751 15.85759450
1.19761294 6.37306846 13.32681600
10.04689946 9.33156528 13.38824450
4.12066722 6.37094929 14.85093050
4.19105944 6.38429458 11.88161550
7.10354953 9.32894451 14.86926150
7.09281403 9.32851326 11.87235700
4.14107620 9.32565603 10.81447100
4.14248056 9.33250180 15.86127800
7.09926114 6.39192186 10.82243950
7.06740433 6.35204489 15.88576250
7.10909329 6.38447177 13.36156750
4.14280639 9.33247429 13.34216400
9.74685576 3.93025227 19.15429000
10.09176192 4.57734291 14.90389900
9.95998880 2.23770129 12.06979000
9.95273186 4.61502669 12.07397750
10.08195704 2.27994014 14.91914450
1.24859290 1.67759734 14.66212700
1.18159056 5.16738035 11.98928800
1.18213184 1.69551600 12.00281350
1.25130079 5.17885875 14.65271400
11.35209459 0.49119506 10.52808550
11.40056628 0.50632885 16.21847150
2.84257290 0.47936864 16.17363200
2.80744119 0.46799188 10.48908900
2.39937225 3.42523039 10.44752450
2.84445667 3.42443648 16.41250750
0.36276107 3.43186153 16.15037250
11.56668759 3.43168823 10.50858250
11.20407480 0.52048682 13.38299400
2.98554782 0.48423572 13.33296450
2.37246492 3.42879971 13.36228100
11.79375595 3.42916828 13.33315800
4.21085195 4.61201870 14.64530250
4.09251727 2.23769255 11.95132750
4.08682334 4.63085380 11.94743750
4.21391968 2.24051744 14.64401700
7.05792220 1.68780962 14.63433950
7.10057447 5.12006451 11.95006200
7.10189490 1.73173415 11.94031800
7.06579373 5.16737055 14.65835400
5.47653738 0.46225923 10.48819800
5.44645833 0.51452514 16.19154750
8.66649862 0.52937171 16.22609650
8.73839708 0.46951559 10.50362250
8.35643294 3.42727919 10.42383150
9.72550637 3.50566501 17.49488100
6.00938079 3.42383618 16.04261850
5.64596511 3.43192151 10.35086750
5.31668632 0.48781615 13.30395550
8.87610826 0.51125307 13.39062250
8.30341503 3.42786273 13.53803850
5.86964583 3.43033145 13.16902500
10.04447796 10.54474881 14.72938650
10.03405743 8.12597410 12.05647500
10.04150562 10.53571316 12.05157750
10.04644555 8.11394368 14.72822000
1.19457248 7.57170538 14.67746100
1.17786186 11.08977658 12.02353650
1.18000086 7.56350012 12.00997800
1.19059694 11.08424049 14.68519700
11.29064971 6.36425073 10.54613600
11.41156597 6.34524894 16.22936350
2.83962335 6.37328272 16.17811650
2.67975117 6.38733975 10.30831100
2.50969574 9.33084882 10.50670000
2.52032534 9.32981728 16.18706400
11.68123478 9.32690704 16.21226050
11.66404817 9.32621241 10.52859550
11.20527221 6.33515719 13.38418250
2.99356527 6.36932807 13.33210800
2.35803367 9.32754912 13.34099500
0.02004680 9.32706546 13.37274550
4.15425870 10.53293891 14.67189450
4.13727549 8.12031334 12.00082500
4.14340480 10.52437524 12.00260000
4.15231885 8.12553411 14.67345150
7.08355526 7.56440665 14.71411300
7.11849785 11.09520252 12.02138100
7.11672222 7.56043003 12.03549650
7.07553687 11.08848531 14.68965350
5.45693162 6.39156404 10.51287200
5.42489242 6.33969384 16.19621950
8.69044659 6.32113746 16.22329950
8.71911255 6.38676897 10.50090350
8.41221753 9.33016364 10.53675400
8.41473784 9.33244336 16.21775750
5.76708101 9.33097136 16.20313300
5.78305226 9.32191812 10.51623950
5.32723093 6.36430338 13.32229050
8.87889950 6.34228912 13.39319150
8.26143554 9.32854644 13.38756550
5.93165193 9.32522573 13.34087150
4.80234204 5.15513047 20.05199150
1.79340026 0.26730657 40.05716300
0.93905314 0.74708639 38.62042300
2.54883382 11.62456845 38.91713550
1.96822243 8.66341036 38.33944300
3.53126892 9.41507802 38.68370900
3.26552808 10.82550951 36.67341850
1.69366918 10.09914920 36.33920150
2.73830977 7.87649599 36.05285650
4.31341324 8.59808449 36.39870450
4.03230097 10.06226782 34.41900000
2.46688492 9.32527861 34.06817600
3.53255227 7.11586209 33.76175450
5.09725374 7.84396404 34.13286350
4.84107436 9.31680194 32.16081450
3.27836704 8.58516301 31.78689550
4.34178843 6.37257617 31.48860350
5.90400760 7.09598352 31.87512500
5.67988844 8.56062466 29.89734650
4.11016512 7.84900395 29.51697700
5.15750664 5.61260738 29.25486300
6.72682693 6.34336942 29.59580000
6.44319494 7.77999306 27.59294600
4.87349086 7.04260023 27.26560550
5.97290528 4.80574385 27.06133850
7.53325072 5.60706846 27.26219900
7.00667757 6.98217285 25.22970000
5.48120165 6.11544269 25.04023850
6.78156062 3.96654716 24.86859150
8.26037908 4.93007951 24.85780150
7.33770071 6.15377706 22.83966500
5.93527297 5.08767883 22.84815150
7.51013171 3.13560037 22.61694650
8.83171470 4.28224397 22.43823850
7.48602153 5.32676438 20.51844200
6.31918109 4.02600592 20.67758250
7.72768123 3.00234722 19.04686300
8.47712089 2.51806310 20.55464350
1.93242596 10.85862028 39.09769400
2.49952926 9.59465312 38.23581500
2.67857701 9.90844183 36.76301250
3.32512944 8.79727561 35.96928500
3.45623757 9.13205224 34.50212850
4.11265119 8.04497942 33.69122900
4.26269819 8.38609986 32.23108400
4.92408443 7.30123523 31.42374750
5.09017529 7.63691284 29.96550350
5.73747641 6.54100271 29.16209250
5.86694997 6.85131913 27.69524150
6.50971975 5.75022412 26.89166100
6.51193443 6.01801057 25.41009800
7.19507640 4.94898793 24.59546450
6.99941200 5.14436534 23.11824450
7.75514966 4.15469290 22.27711550
7.36203719 4.29338792 20.82939300
8.15331479 3.44293100 19.95369050
3.47416508 4.52356426 19.59688500
10.09373352 5.80171772 19.98034550
11.03470726 1.11414152 19.49162950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 126603
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 126630
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 126630
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 126664
maximum and minimum number of plane-waves per node : 126664 126603
maximum number of plane-waves: 126664
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 81
IXMIN= -19 IYMIN= -19 IZMIN= -81
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 336 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 2456445. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18453. kBytes
fftplans : 124726. kBytes
grid : 324979. kBytes
one-center: 552. kBytes
wavefun : 1957735. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ =163
(NGX =120 NGY =120 NGZ =500)
gives a total of 247923 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 775.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1397
Maximum index for augmentation-charges 2104 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.093
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.7440890E+04 (-0.2732740E+05)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -792908.62985981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.72460352
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.00854992
eigenvalues EBANDS = -3046.75834281
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7440.88978238 eV
energy without entropy = 7440.89833230 energy(sigma->0) = 7440.89263235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5408
total energy-change (2. order) :-0.7218297E+04 (-0.6883310E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -792908.62985981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.72460352
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.04842403
eigenvalues EBANDS = -10265.01506099
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 222.59319009 eV
energy without entropy = 222.64161412 energy(sigma->0) = 222.60933143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) :-0.1504772E+04 (-0.1495116E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -792908.62985981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.72460352
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05386195
eigenvalues EBANDS = -11769.78116763
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1282.17835447 eV
energy without entropy = -1282.12449252 energy(sigma->0) = -1282.16040049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.5365088E+02 (-0.5330875E+02)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -792908.62985981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.72460352
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05048052
eigenvalues EBANDS = -11823.43543165
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335.82923706 eV
energy without entropy = -1335.77875655 energy(sigma->0) = -1335.81241023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) :-0.1648980E+01 (-0.1642817E+01)
number of electron 775.0000805 magnetization
augmentation part 57.0413452 magnetization
Broyden mixing:
rms(total) = 0.83084E+01 rms(broyden)= 0.83010E+01
rms(prec ) = 0.83937E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -792908.62985981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.72460352
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05030255
eigenvalues EBANDS = -11825.08459000
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1337.47821744 eV
energy without entropy = -1337.42791489 energy(sigma->0) = -1337.46144992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.1378109E+03 (-0.5591125E+02)
number of electron 775.0000694 magnetization
augmentation part 45.6593178 magnetization
Broyden mixing:
rms(total) = 0.39642E+01 rms(broyden)= 0.39613E+01
rms(prec ) = 0.39986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -794083.06815134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2375.50081031
PAW double counting = 53665.55048784 -53122.27440978
entropy T*S EENTRO = 0.02410475
eigenvalues EBANDS = -10583.45908584
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.66735032 eV
energy without entropy = -1199.69145507 energy(sigma->0) = -1199.67538524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1518016E+00 (-0.1668835E+02)
number of electron 775.0000686 magnetization
augmentation part 45.6795164 magnetization
Broyden mixing:
rms(total) = 0.23792E+01 rms(broyden)= 0.23783E+01
rms(prec ) = 0.25174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0467
0.8561 1.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795140.21817251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2389.13871284
PAW double counting = 71639.58017578 -71095.30256353
entropy T*S EENTRO = -0.07854097
eigenvalues EBANDS = -9540.69405408
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.51554874 eV
energy without entropy = -1199.43700776 energy(sigma->0) = -1199.48936841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.3538399E+01 (-0.3720204E+02)
number of electron 775.0000696 magnetization
augmentation part 44.8007347 magnetization
Broyden mixing:
rms(total) = 0.17862E+01 rms(broyden)= 0.17852E+01
rms(prec ) = 0.19592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0506
1.6040 1.1115 0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -794228.45466736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2394.53118350
PAW double counting = 78653.82839302 -78109.12164911
entropy T*S EENTRO = -0.01419146
eigenvalues EBANDS = -10461.88191033
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1203.05394800 eV
energy without entropy = -1203.03975654 energy(sigma->0) = -1203.04921752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.9075070E+01 (-0.1101334E+01)
number of electron 775.0000695 magnetization
augmentation part 45.1278297 magnetization
Broyden mixing:
rms(total) = 0.86995E+00 rms(broyden)= 0.86937E+00
rms(prec ) = 0.89166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
1.7172 1.1098 0.5906 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795139.99548339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2399.27119837
PAW double counting = 84759.72554120 -84215.09765642
entropy T*S EENTRO = 0.04381006
eigenvalues EBANDS = -9545.98518157
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1193.97887802 eV
energy without entropy = -1194.02268808 energy(sigma->0) = -1193.99348138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.1893385E+01 (-0.4040801E+00)
number of electron 775.0000695 magnetization
augmentation part 45.1361338 magnetization
Broyden mixing:
rms(total) = 0.58205E+00 rms(broyden)= 0.58201E+00
rms(prec ) = 0.59695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
1.7019 1.3701 0.8573 0.8573 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795168.44555931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.10439667
PAW double counting = 86129.40603465 -85584.88124381
entropy T*S EENTRO = -0.03358581
eigenvalues EBANDS = -9517.29442898
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1192.08549286 eV
energy without entropy = -1192.05190705 energy(sigma->0) = -1192.07429759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1075240E+01 (-0.2914522E+00)
number of electron 775.0000694 magnetization
augmentation part 45.1228078 magnetization
Broyden mixing:
rms(total) = 0.35483E+00 rms(broyden)= 0.35479E+00
rms(prec ) = 0.36706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
1.6946 1.6946 0.9415 0.9415 0.4344 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795108.13099454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2402.69056397
PAW double counting = 86857.95352082 -86313.50457590
entropy T*S EENTRO = 0.03248159
eigenvalues EBANDS = -9578.11014281
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1191.01025313 eV
energy without entropy = -1191.04273472 energy(sigma->0) = -1191.02108032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.3427841E+00 (-0.1314244E+00)
number of electron 775.0000696 magnetization
augmentation part 45.1920656 magnetization
Broyden mixing:
rms(total) = 0.23568E+00 rms(broyden)= 0.23564E+00
rms(prec ) = 0.24011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0556
1.9067 1.2119 1.2119 1.2383 0.8183 0.4310 0.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795134.29557747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.66934219
PAW double counting = 87117.09006694 -86572.59542772
entropy T*S EENTRO = -0.02635502
eigenvalues EBANDS = -9552.56841169
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.66746904 eV
energy without entropy = -1190.64111401 energy(sigma->0) = -1190.65868403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.5039378E-01 (-0.2065472E-01)
number of electron 775.0000695 magnetization
augmentation part 45.1582864 magnetization
Broyden mixing:
rms(total) = 0.13557E+00 rms(broyden)= 0.13556E+00
rms(prec ) = 0.14027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
2.0750 2.0750 1.1670 1.1670 0.9157 0.9157 0.4315 0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795170.05268141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.26721457
PAW double counting = 87253.60457621 -86709.19408863
entropy T*S EENTRO = -0.02129221
eigenvalues EBANDS = -9517.27969753
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.61707526 eV
energy without entropy = -1190.59578305 energy(sigma->0) = -1190.60997786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.6916543E-01 (-0.1029330E-01)
number of electron 775.0000695 magnetization
augmentation part 45.1344657 magnetization
Broyden mixing:
rms(total) = 0.63944E-01 rms(broyden)= 0.63931E-01
rms(prec ) = 0.68419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.2947 2.2947 1.1574 1.1574 0.9196 0.8121 0.8121 0.4320 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795213.13317796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.99812192
PAW double counting = 87093.22170524 -86548.88100992
entropy T*S EENTRO = -0.00869870
eigenvalues EBANDS = -9474.80374415
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.54790983 eV
energy without entropy = -1190.53921113 energy(sigma->0) = -1190.54501026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7120868E-02 (-0.4859157E-02)
number of electron 775.0000695 magnetization
augmentation part 45.1390345 magnetization
Broyden mixing:
rms(total) = 0.47485E-01 rms(broyden)= 0.47477E-01
rms(prec ) = 0.50594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.2118 2.2118 1.3183 1.3183 0.9807 0.9807 0.9707 0.4322 0.6069 0.6069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795248.91242701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.20991872
PAW double counting = 87064.95665584 -86520.59080525
entropy T*S EENTRO = -0.02159607
eigenvalues EBANDS = -9439.24142891
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.54078896 eV
energy without entropy = -1190.51919288 energy(sigma->0) = -1190.53359027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.6732961E-02 (-0.2408075E-02)
number of electron 775.0000695 magnetization
augmentation part 45.1416761 magnetization
Broyden mixing:
rms(total) = 0.33978E-01 rms(broyden)= 0.33972E-01
rms(prec ) = 0.37163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.2816 2.2816 1.5067 1.5067 1.1464 1.0146 1.0146 0.4323 0.6680 0.5953
0.5953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795263.50021086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.22465551
PAW double counting = 87058.77398797 -86514.38531702
entropy T*S EENTRO = -0.01315449
eigenvalues EBANDS = -9424.70637676
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.54752192 eV
energy without entropy = -1190.53436743 energy(sigma->0) = -1190.54313709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.1018916E-01 (-0.9384953E-03)
number of electron 775.0000695 magnetization
augmentation part 45.1439284 magnetization
Broyden mixing:
rms(total) = 0.18650E-01 rms(broyden)= 0.18646E-01
rms(prec ) = 0.21567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
2.6609 2.4859 2.0643 1.1657 1.1657 1.0229 0.9489 0.9489 0.8234 0.4324
0.5506 0.5506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795306.27938079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.33131657
PAW double counting = 87007.00718175 -86462.59724068
entropy T*S EENTRO = -0.01907426
eigenvalues EBANDS = -9382.05940741
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.55771108 eV
energy without entropy = -1190.53863682 energy(sigma->0) = -1190.55135299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.1048890E-01 (-0.4362213E-03)
number of electron 775.0000695 magnetization
augmentation part 45.1418137 magnetization
Broyden mixing:
rms(total) = 0.12929E-01 rms(broyden)= 0.12927E-01
rms(prec ) = 0.15218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
2.7870 2.5001 2.1908 1.1954 1.1954 1.1263 0.9694 0.9694 0.8348 0.4323
0.6656 0.5763 0.5763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795340.30623023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.43828620
PAW double counting = 86981.26390398 -86436.85045323
entropy T*S EENTRO = -0.01890040
eigenvalues EBANDS = -9348.15370004
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.56819998 eV
energy without entropy = -1190.54929958 energy(sigma->0) = -1190.56189985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.6751849E-02 (-0.2669550E-03)
number of electron 775.0000695 magnetization
augmentation part 45.1401388 magnetization
Broyden mixing:
rms(total) = 0.84699E-02 rms(broyden)= 0.84673E-02
rms(prec ) = 0.10527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
3.2220 2.5432 2.1271 1.2434 1.2434 1.0094 1.0094 1.1010 0.4324 0.7728
0.7728 0.7451 0.5662 0.5662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795356.35638601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.47313501
PAW double counting = 86982.67529696 -86438.26062957
entropy T*S EENTRO = -0.01807576
eigenvalues EBANDS = -9332.14718619
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.57495183 eV
energy without entropy = -1190.55687607 energy(sigma->0) = -1190.56892658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.7520429E-02 (-0.6058586E-04)
number of electron 775.0000695 magnetization
augmentation part 45.1398771 magnetization
Broyden mixing:
rms(total) = 0.61288E-02 rms(broyden)= 0.61283E-02
rms(prec ) = 0.77546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
3.4316 2.8925 1.9936 1.9936 1.1444 1.1444 1.1135 1.1135 0.9710 0.9710
0.4324 0.7160 0.7160 0.5680 0.5680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795374.31475926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.49826265
PAW double counting = 86981.41811317 -86436.99736909
entropy T*S EENTRO = -0.01729093
eigenvalues EBANDS = -9314.22832254
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.58247226 eV
energy without entropy = -1190.56518133 energy(sigma->0) = -1190.57670862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) :-0.1131077E-01 (-0.1191218E-03)
number of electron 775.0000695 magnetization
augmentation part 45.1396723 magnetization
Broyden mixing:
rms(total) = 0.37164E-02 rms(broyden)= 0.37153E-02
rms(prec ) = 0.46401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
5.4664 2.6068 2.2065 2.2065 1.1141 1.1141 1.1308 1.1308 0.9725 0.9725
0.8315 0.8315 0.4324 0.5678 0.5678 0.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795401.88781616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.53723785
PAW double counting = 86985.75514965 -86441.33117552
entropy T*S EENTRO = -0.01684237
eigenvalues EBANDS = -9286.70923021
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.59378303 eV
energy without entropy = -1190.57694066 energy(sigma->0) = -1190.58816891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.5484177E-02 (-0.1054672E-03)
number of electron 775.0000695 magnetization
augmentation part 45.1390370 magnetization
Broyden mixing:
rms(total) = 0.31427E-02 rms(broyden)= 0.31417E-02
rms(prec ) = 0.35504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
5.8268 2.6954 2.2948 2.2948 1.3780 1.3780 1.1385 1.1385 0.9302 0.9302
0.9303 0.9303 0.4324 0.5684 0.5684 0.7053 0.7053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795421.97310647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57528318
PAW double counting = 86986.64332114 -86442.21817383
entropy T*S EENTRO = -0.01669195
eigenvalues EBANDS = -9266.66879302
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.59926721 eV
energy without entropy = -1190.58257526 energy(sigma->0) = -1190.59370323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.2316128E-02 (-0.7513019E-04)
number of electron 775.0000695 magnetization
augmentation part 45.1387387 magnetization
Broyden mixing:
rms(total) = 0.24714E-02 rms(broyden)= 0.24696E-02
rms(prec ) = 0.27091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
6.1942 2.8189 2.2622 2.2622 1.3104 1.3104 1.1175 1.1175 1.0368 1.0368
0.8835 0.8835 0.4324 0.5676 0.5676 0.7565 0.7565 0.6949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795428.86886790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57954492
PAW double counting = 86985.45544100 -86441.03108100
entropy T*S EENTRO = -0.01706771
eigenvalues EBANDS = -9259.77844638
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60158334 eV
energy without entropy = -1190.58451563 energy(sigma->0) = -1190.59589410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) :-0.6774855E-03 (-0.1503209E-04)
number of electron 775.0000695 magnetization
augmentation part 45.1385499 magnetization
Broyden mixing:
rms(total) = 0.21256E-02 rms(broyden)= 0.21253E-02
rms(prec ) = 0.23225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
6.2597 2.9316 2.2528 2.2528 1.2917 1.2917 1.0939 1.0939 1.0781 1.0781
0.7732 0.7732 0.7785 0.7785 0.4324 0.6855 0.6855 0.5690 0.5690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795431.50406555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.58079398
PAW double counting = 86986.21496208 -86441.79015446
entropy T*S EENTRO = -0.01710858
eigenvalues EBANDS = -9257.14558203
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60226082 eV
energy without entropy = -1190.58515224 energy(sigma->0) = -1190.59655796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.4452692E-03 (-0.1409681E-05)
number of electron 775.0000695 magnetization
augmentation part 45.1386396 magnetization
Broyden mixing:
rms(total) = 0.16443E-02 rms(broyden)= 0.16442E-02
rms(prec ) = 0.18396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
6.8160 3.1418 2.2542 2.2542 1.7857 1.7857 1.1039 1.1039 1.2207 1.0156
1.0156 0.9156 0.9156 0.4324 0.8978 0.8978 0.5680 0.5680 0.7148 0.7148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795432.85249406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57954011
PAW double counting = 86986.30893389 -86441.88355151
entropy T*S EENTRO = -0.01710569
eigenvalues EBANDS = -9255.79692257
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60270609 eV
energy without entropy = -1190.58560040 energy(sigma->0) = -1190.59700419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.1355857E-02 (-0.5079935E-05)
number of electron 775.0000695 magnetization
augmentation part 45.1390663 magnetization
Broyden mixing:
rms(total) = 0.98279E-03 rms(broyden)= 0.98228E-03
rms(prec ) = 0.11040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
7.7753 3.5595 2.5028 2.1970 2.1970 1.2965 1.2965 1.0976 1.0976 1.1119
1.1119 0.8638 0.8638 0.9341 0.9341 0.4324 0.7889 0.7245 0.7245 0.5681
0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795437.69241342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57911694
PAW double counting = 86987.44361145 -86443.01593426
entropy T*S EENTRO = -0.01704646
eigenvalues EBANDS = -9250.96028994
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60406195 eV
energy without entropy = -1190.58701549 energy(sigma->0) = -1190.59837979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) :-0.5309366E-03 (-0.2873645E-05)
number of electron 775.0000695 magnetization
augmentation part 45.1390725 magnetization
Broyden mixing:
rms(total) = 0.95165E-03 rms(broyden)= 0.95150E-03
rms(prec ) = 0.10088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5519
7.8581 3.6881 2.5841 2.1734 2.1734 1.2947 1.2947 1.2190 1.2190 1.1682
1.0848 1.0848 0.8976 0.8976 0.4324 0.8515 0.8515 0.5682 0.5682 0.8274
0.7030 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795440.38344121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.58083418
PAW double counting = 86986.34553253 -86441.91782979
entropy T*S EENTRO = -0.01714947
eigenvalues EBANDS = -9248.27143286
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60459288 eV
energy without entropy = -1190.58744341 energy(sigma->0) = -1190.59887639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1948171E-03 (-0.3019596E-05)
number of electron 775.0000695 magnetization
augmentation part 45.1388910 magnetization
Broyden mixing:
rms(total) = 0.52505E-03 rms(broyden)= 0.52467E-03
rms(prec ) = 0.58692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
7.9109 3.9233 2.5745 2.2309 2.2309 1.3365 1.3365 1.2421 1.2421 1.1037
1.1037 1.0639 0.4324 0.8846 0.8846 0.9212 0.9212 0.5681 0.5681 0.7169
0.7169 0.7692 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795441.15595313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.58110257
PAW double counting = 86986.43454287 -86442.00726051
entropy T*S EENTRO = -0.01716140
eigenvalues EBANDS = -9247.49895184
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60478770 eV
energy without entropy = -1190.58762630 energy(sigma->0) = -1190.59906723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.1565375E-03 (-0.4753591E-06)
number of electron 775.0000695 magnetization
augmentation part 45.1388674 magnetization
Broyden mixing:
rms(total) = 0.41091E-03 rms(broyden)= 0.41086E-03
rms(prec ) = 0.46305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
8.1291 4.4082 2.5849 2.5849 1.9720 1.9720 1.3826 1.3826 1.1538 1.1538
1.0891 1.0891 0.8882 0.8882 0.9669 0.9669 0.4324 0.8988 0.8988 0.5681
0.5681 0.8190 0.7090 0.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795441.78551547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.58050966
PAW double counting = 86986.74784663 -86442.32037160
entropy T*S EENTRO = -0.01716369
eigenvalues EBANDS = -9246.86914351
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60494424 eV
energy without entropy = -1190.58778055 energy(sigma->0) = -1190.59922301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2888
total energy-change (2. order) :-0.1965459E-03 (-0.4892610E-06)
number of electron 775.0000695 magnetization
augmentation part 45.1388477 magnetization
Broyden mixing:
rms(total) = 0.22899E-03 rms(broyden)= 0.22893E-03
rms(prec ) = 0.26116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
8.4550 5.2985 2.7106 2.7106 1.9945 1.9945 1.1983 1.1983 1.2515 1.2515
1.2118 1.2118 1.0801 1.0801 0.8726 0.8726 0.4324 0.8548 0.8548 0.5681
0.5681 0.8225 0.8225 0.7143 0.7143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795442.85758272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57991772
PAW double counting = 86986.55305724 -86442.12553668
entropy T*S EENTRO = -0.01714663
eigenvalues EBANDS = -9245.79674344
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60514078 eV
energy without entropy = -1190.58799415 energy(sigma->0) = -1190.59942524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.6985611E-04 (-0.5103952E-06)
number of electron 775.0000695 magnetization
augmentation part 45.1388494 magnetization
Broyden mixing:
rms(total) = 0.15020E-03 rms(broyden)= 0.15011E-03
rms(prec ) = 0.16978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
8.5864 5.4936 2.9511 2.2912 2.2560 1.7608 1.7608 1.2131 1.2131 1.2437
1.2437 1.0174 1.0174 0.8879 0.8879 0.4324 1.0076 0.8673 0.8673 0.9386
0.5681 0.5681 0.7868 0.7225 0.7225 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795443.48740119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57943357
PAW double counting = 86986.70807304 -86442.28042400
entropy T*S EENTRO = -0.01713894
eigenvalues EBANDS = -9245.16664686
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60521064 eV
energy without entropy = -1190.58807170 energy(sigma->0) = -1190.59949766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) :-0.1670189E-04 (-0.2875138E-06)
number of electron 775.0000695 magnetization
augmentation part 45.1388640 magnetization
Broyden mixing:
rms(total) = 0.12780E-03 rms(broyden)= 0.12772E-03
rms(prec ) = 0.14221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
8.6291 5.5089 2.9448 2.3101 2.3101 1.7701 1.7701 1.2207 1.2207 1.2371
1.2371 1.0268 1.0268 1.0656 0.8715 0.8715 0.4324 0.7935 0.7935 0.8464
0.8464 0.7148 0.7148 0.5681 0.5681 0.5969 0.5969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795443.70330604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57921421
PAW double counting = 86986.73096335 -86442.30318086
entropy T*S EENTRO = -0.01713437
eigenvalues EBANDS = -9244.95067737
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60522734 eV
energy without entropy = -1190.58809297 energy(sigma->0) = -1190.59951589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2696
total energy-change (2. order) :-0.4499030E-05 (-0.5735225E-07)
number of electron 775.0000695 magnetization
augmentation part 45.1388640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 757083.76872701
-Hartree energ DENC = -795443.77968223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.57918361
PAW double counting = 86986.80502844 -86442.37721818
entropy T*S EENTRO = -0.01713558
eigenvalues EBANDS = -9244.87430164
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.60523184 eV
energy without entropy = -1190.58809627 energy(sigma->0) = -1190.59951998
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991 0.9406
(the norm of the test charge is 1.0000)
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6 -94.3975 7 -93.9373 8 -93.9540 9 -94.3396 10 -94.5538
11 -94.4221 12 -94.4304 13 -94.4257 14 -94.9493 15 -94.2891
16 -93.7111 17 -93.9681 18 -93.9367 19 -94.4293 20 -94.5482
21 -94.6235 22 -94.4015 23 -94.3681 24 -94.4123 25 -93.9325
26 -93.9466 27 -93.5893 28 -93.9481 29 -94.3584 30 -94.3637
31 -94.4443 32 -94.5637 33 -94.4353 34 -94.4555 35 -93.9384
36 -93.9036 37 -94.0107 38 -94.0628 39 -94.4959 40 -94.3327
41 -93.7350 42 -80.4933 43 -80.1292 44 -80.1227 45 -80.5263
46 -80.1069 47 -80.1144 48 -80.1272 49 -80.1212 50 -78.4872
51 -78.4806 52 -78.4218 53 -78.4848 54 -78.6546 55 -77.7860
56 -79.3110 57 -78.8976 58 -78.9643 59 -78.9314 60 -79.3896
61 -78.9714 62 -80.1640 63 -80.2378 64 -80.3034 65 -80.1889
66 -80.2654 67 -80.1966 68 -80.1871 69 -80.3093 70 -78.5119
71 -78.5676 72 -78.5346 73 -78.4740 74 -79.2010 75 -80.0315
76 -79.3252 77 -79.3025 78 -78.8948 79 -78.9690 80 -78.8853
81 -79.8255 82 -80.1127 83 -80.0793 84 -80.0866 85 -80.1150
86 -80.0570 87 -80.1096 88 -80.0933 89 -80.0329 90 -78.5863
91 -78.6870 92 -78.5298 93 -77.8881 94 -78.3997 95 -78.4407
96 -78.4038 97 -78.5060 98 -78.9959 99 -79.0187 100 -78.8775
101 -78.8851 102 -80.0974 103 -80.1542 104 -80.0807 105 -80.0704
106 -80.1504 107 -80.2324 108 -80.2597 109 -80.0943 110 -78.6437
111 -78.6197 112 -78.6379 113 -78.4811 114 -78.5072 115 -78.4610
116 -78.4788 117 -78.4643 118 -79.0516 119 -79.0913 120 -78.9354
121 -78.8953 122 -41.3128 123 -39.7641 124 -37.6542 125 -40.5112
126 -39.9261 127 -39.8182 128 -39.4332 129 -39.4046 130 -39.4153
131 -39.4214 132 -39.2783 133 -39.2719 134 -39.2114 135 -39.2116
136 -39.1648 137 -39.1632 138 -39.1344 139 -39.1307 140 -39.1180
141 -39.1081 142 -39.1058 143 -39.1079 144 -39.1090 145 -39.0955
146 -39.1232 147 -39.1455 148 -39.1531 149 -39.1708 150 -39.2244
151 -39.2853 152 -39.3566 153 -39.4513 154 -39.5137 155 -39.6187
156 -40.0364 157 -40.2451 158 -40.5927 159 -39.8529 160 -57.3354
161 -57.2922 162 -56.2660 163 -56.1915 164 -56.0558 165 -55.9689
166 -55.9215 167 -55.8866 168 -55.8679 169 -55.8619 170 -55.8606
171 -55.8917 172 -55.9250 173 -56.0151 174 -56.1572 175 -56.3583
176 -56.8197 177 -56.9400 178 -98.6057 179 -99.2900 180 -96.1015
E-fermi : -1.9234 XC(G=0): -2.9881 alpha+bet : -2.7614
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5961 2.00000
2 -26.1624 2.00000
3 -26.1037 2.00000
4 -26.0174 2.00000
5 -26.0012 2.00000
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240 -8.3077 2.00000
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242 -8.2706 2.00000
243 -8.2542 2.00000
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256 -7.8156 2.00000
257 -7.7773 2.00000
258 -7.6918 2.00000
259 -7.6667 2.00000
260 -7.6059 2.00000
261 -7.5152 2.00000
262 -7.4935 2.00000
263 -7.4223 2.00000
264 -7.4141 2.00000
265 -7.3881 2.00000
266 -7.3472 2.00000
267 -7.3352 2.00000
268 -7.2856 2.00000
269 -7.2614 2.00000
270 -7.2107 2.00000
271 -7.1723 2.00000
272 -7.1637 2.00000
273 -7.1480 2.00000
274 -7.1385 2.00000
275 -7.1222 2.00000
276 -7.1193 2.00000
277 -7.0991 2.00000
278 -7.0788 2.00000
279 -7.0559 2.00000
280 -7.0278 2.00000
281 -6.9948 2.00000
282 -6.9889 2.00000
283 -6.9461 2.00000
284 -6.9161 2.00000
285 -6.9054 2.00000
286 -6.8668 2.00000
287 -6.8456 2.00000
288 -6.8395 2.00000
289 -6.8316 2.00000
290 -6.7896 2.00000
291 -6.7639 2.00000
292 -6.7098 2.00000
293 -6.6286 2.00000
294 -6.6053 2.00000
295 -6.5800 2.00000
296 -6.5527 2.00000
297 -6.5420 2.00000
298 -6.5219 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 ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 305.90992 305.90992 305.90992
Ewald 774736.65144773041.06988************ -846.06648 2096.17415 -2364.21499
Hartree782121.13119781548.60196************ -730.81920 1732.59879 -1900.94135
E(xc) -3454.54184 -3451.94218 -3450.72976 -0.31099 0.94374 -0.12141
Local ************************************ 1598.95557 -3819.74466 4287.84449
n-local -572.02518 -733.86401 -698.14775 -3.59119 4.42305 -16.46208
augment 278.85127 303.64219 283.07197 0.02564 0.26472 1.44210
Kinetic 13693.75906 14034.39823 13770.59810 -14.91611 -20.73110 -14.10984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -198.0222477 3.1236150 -51.3875994 3.2772306 -6.0713159 -6.5630774
in kB -45.5303834 0.7181990 -11.8153244 0.7535192 -1.3959509 -1.5090195
external PRESSURE = -18.8758363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6968.24
direct lattice vectors reciprocal lattice vectors
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0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.293E+02 -.185E+02 0.337E-01 0.242E-12 -.796E-12 0.139E-10 0.295E+02 0.187E+02 0.313E+00 -.442E-02 0.615E-02 0.814E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.05244 0.49562 14.91013 0.066785 -0.114527 0.112397
10.04696 0.48407 11.88539 -0.004826 -0.026351 0.018686
1.36573 3.42524 14.78526 -0.099177 0.020483 -0.366294
1.03631 3.43357 11.78575 0.113343 -0.057462 -0.036747
9.95536 3.42849 10.89557 -0.050432 -0.014149 -0.036353
10.56360 3.43325 16.08762 -0.197224 0.084216 0.673316
1.18171 0.47567 10.82861 0.025801 -0.002126 -0.015946
1.21195 0.48293 15.87767 0.143512 0.026092 -0.005003
1.19383 0.47847 13.35075 0.038714 0.006951 0.034606
10.01640 3.42691 13.48576 -0.011180 0.022622 -0.088567
4.12841 0.48204 14.83436 -0.070976 -0.028655 0.038537
4.14271 0.46753 11.83470 0.003914 0.005506 0.026428
6.91098 3.42710 14.49956 -0.023987 -0.023691 -0.047334
6.94465 3.42649 11.51788 -0.064478 -0.018920 -0.013220
4.00800 3.42976 10.76348 -0.011684 0.080002 0.039294
4.35801 3.42437 15.85720 -0.862708 0.048141 0.324960
7.10815 0.45967 10.80768 -0.020356 -0.001415 -0.008078
7.06536 0.49834 15.85603 -0.116230 -0.026007 -0.011688
7.09564 0.47122 13.33893 -0.023627 -0.019987 -0.036092
4.09316 3.42177 13.30688 -0.027811 0.034293 -0.142854
10.06474 6.35772 14.89495 -0.014008 0.121225 -0.000214
10.03283 6.37050 11.88487 0.016408 0.027225 -0.052973
1.18649 9.32991 14.84843 0.012496 -0.002193 0.030461
1.19638 9.32321 11.85650 0.053417 0.051998 0.009723
10.04051 9.32828 10.86708 -0.023201 0.010119 -0.011737
10.05074 9.33137 15.90684 -0.020545 0.013313 0.033736
1.11712 6.38178 10.78890 0.610311 -0.005998 -0.114751
1.22036 6.37177 15.85759 0.097600 -0.024053 -0.013837
1.19761 6.37307 13.32682 0.069884 0.002497 0.123494
10.04690 9.33157 13.38824 -0.004217 -0.007046 -0.067260
4.12067 6.37095 14.85093 0.026765 0.033317 0.083566
4.19106 6.38429 11.88162 0.097140 -0.009630 0.017552
7.10355 9.32894 14.86926 -0.025948 0.024505 0.028757
7.09281 9.32851 11.87236 -0.032211 0.020798 0.000592
4.14108 9.32566 10.81447 0.024601 -0.067175 0.013138
4.14248 9.33250 15.86128 0.051752 -0.040595 0.014201
7.09926 6.39192 10.82244 -0.130104 0.003322 -0.017596
7.06740 6.35204 15.88576 -0.248211 0.038179 -0.171564
7.10909 6.38447 13.36157 -0.078327 0.006365 -0.102145
4.14281 9.33247 13.34216 0.007900 -0.021076 -0.046188
9.74686 3.93025 19.15429 0.678284 -1.590725 -0.128880
10.09176 4.57734 14.90390 -0.004886 -0.089894 0.274513
9.95999 2.23770 12.06979 0.040806 0.037974 0.071347
9.95273 4.61503 12.07398 0.041052 -0.011525 0.049932
10.08196 2.27994 14.91914 -0.026529 0.148945 0.359931
1.24859 1.67760 14.66213 0.037031 -0.095864 0.137366
1.18159 5.16738 11.98929 -0.096679 0.045158 0.043158
1.18213 1.69552 12.00281 -0.014788 0.004735 0.035907
1.25130 5.17886 14.65271 0.038626 0.038479 0.077668
11.35209 0.49120 10.52809 -0.021034 0.000515 0.011233
11.40057 0.50633 16.21847 -0.209925 0.002333 -0.230187
2.84257 0.47937 16.17363 0.025346 -0.056017 -0.070830
2.80744 0.46799 10.48909 -0.000857 0.005463 0.015130
2.39937 3.42523 10.44752 -0.071815 -0.069409 0.016396
2.84446 3.42444 16.41251 0.060162 -0.002014 -0.349557
0.36276 3.43186 16.15037 -0.435937 0.016555 0.254261
11.56669 3.43169 10.50858 0.010893 0.018873 0.019978
11.20407 0.52049 13.38299 -0.021727 0.032271 0.034075
2.98555 0.48424 13.33296 -0.001983 -0.000566 0.006697
2.37246 3.42880 13.36228 0.027863 0.009442 -0.037342
11.79376 3.42917 13.33316 0.096851 -0.014160 0.225061
4.21085 4.61202 14.64530 0.093304 -0.069745 -0.048195
4.09252 2.23769 11.95133 0.006707 0.003332 0.021375
4.08682 4.63085 11.94744 -0.057610 -0.017510 -0.047449
4.21392 2.24052 14.64402 0.076778 0.044394 -0.057205
7.05792 1.68781 14.63434 0.005326 -0.026681 0.012009
7.10057 5.12006 11.95006 0.002823 -0.008136 0.006942
7.10189 1.73173 11.94032 0.006484 0.030121 -0.006948
7.06579 5.16737 14.65835 -0.002449 -0.041007 -0.086639
5.47654 0.46226 10.48820 0.016131 0.005539 -0.005147
5.44646 0.51453 16.19155 0.029432 0.022623 -0.012441
8.66650 0.52937 16.22610 0.118036 0.031656 -0.070743
8.73840 0.46952 10.50362 0.008493 0.004249 -0.002355
8.35643 3.42728 10.42383 0.022199 0.010391 0.012400
9.72551 3.50567 17.49488 0.566606 0.831958 -0.209373
6.00938 3.42384 16.04262 0.197972 0.013190 -0.065798
5.64597 3.43192 10.35087 -0.010487 0.003314 0.001531
5.31669 0.48782 13.30396 0.020315 -0.005510 -0.011301
8.87611 0.51125 13.39062 0.015642 0.019245 0.012606
8.30342 3.42786 13.53804 0.045338 0.009178 0.030755
5.86965 3.43033 13.16902 0.070658 0.017410 0.002212
10.04448 10.54475 14.72939 -0.012917 0.026546 -0.020330
10.03406 8.12597 12.05647 0.000394 -0.015672 0.014407
10.04151 10.53571 12.05158 0.000976 -0.007618 0.026040
10.04645 8.11394 14.72822 -0.015774 -0.026873 0.040342
1.19457 7.57171 14.67746 -0.026867 0.001164 0.014515
1.17786 11.08978 12.02354 -0.010542 -0.021870 0.027166
1.18000 7.56350 12.00998 -0.094854 -0.042460 0.038586
1.19060 11.08424 14.68520 0.001145 0.085938 0.095764
11.29065 6.36425 10.54614 -0.172541 -0.006149 0.062605
11.41157 6.34525 16.22936 -0.099669 -0.051542 0.019037
2.83962 6.37328 16.17812 0.081443 0.066538 -0.068477
2.67975 6.38734 10.30831 0.029510 -0.023506 0.245366
2.50970 9.33085 10.50670 -0.072588 0.065433 0.016680
2.52033 9.32982 16.18706 -0.055490 -0.006228 -0.010522
11.68123 9.32691 16.21226 0.025853 -0.015187 -0.020962
11.66405 9.32621 10.52860 0.022437 -0.022984 -0.000885
11.20527 6.33516 13.38418 -0.039626 -0.024592 0.018300
2.99357 6.36933 13.33211 -0.041662 -0.003714 -0.071346
2.35803 9.32755 13.34100 -0.014254 -0.007908 0.003132
0.02005 9.32707 13.37275 -0.016326 0.011561 0.019681
4.15426 10.53294 14.67189 0.003532 0.029555 0.009868
4.13728 8.12031 12.00083 -0.055575 0.035178 -0.058916
4.14340 10.52438 12.00260 0.003639 -0.004013 0.014818
4.15232 8.12553 14.67345 0.006853 0.008670 0.026418
7.08356 7.56441 14.71411 -0.023156 0.069591 -0.117520
7.11850 11.09520 12.02138 0.004832 -0.002862 0.028412
7.11672 7.56043 12.03550 0.004477 0.004178 0.017198
7.07554 11.08849 14.68965 -0.000929 0.023082 0.018396
5.45693 6.39156 10.51287 0.033907 -0.009434 0.052993
5.42489 6.33969 16.19622 0.418347 -0.038698 0.026625
8.69045 6.32114 16.22330 -0.098179 -0.017753 0.143313
8.71911 6.38677 10.50090 0.007407 -0.004766 0.000132
8.41222 9.33016 10.53675 0.008400 -0.015621 0.018903
8.41474 9.33244 16.21776 0.029841 -0.025763 -0.016193
5.76708 9.33097 16.20313 0.001737 -0.004488 -0.013144
5.78305 9.32192 10.51624 -0.014066 -0.002356 -0.000401
5.32723 6.36430 13.32229 0.036627 0.013271 -0.062127
8.87890 6.34229 13.39319 -0.001179 -0.014291 0.028871
8.26144 9.32855 13.38757 0.008696 -0.006243 0.006250
5.93165 9.32523 13.34087 0.000467 -0.019460 -0.010864
4.80234 5.15513 20.05199 -3.365758 -1.571289 -1.102841
1.79340 0.26731 40.05716 -0.853087 -4.265673 -0.752945
0.93905 0.74709 38.62042 0.452259 -2.140710 -0.242446
2.54883 11.62457 38.91714 3.645667 2.272664 -2.064292
1.96822 8.66341 38.33944 -0.689992 -0.442935 0.375674
3.53127 9.41508 38.68371 -0.915368 0.400454 0.016578
3.26553 10.82551 36.67342 0.100717 0.291158 -0.144343
1.69367 10.09915 36.33920 -0.374965 0.277630 -0.185763
2.73831 7.87650 36.05286 -0.117132 -0.289558 0.204197
4.31341 8.59808 36.39870 0.300118 -0.222807 0.009884
4.03230 10.06227 34.41900 0.092684 0.227141 -0.195116
2.46688 9.32528 34.06818 -0.247404 0.198369 0.029143
3.53255 7.11586 33.76175 -0.101087 -0.225240 0.203668
5.09725 7.84396 34.13286 0.250477 -0.199888 -0.011651
4.84107 9.31680 32.16081 0.095729 0.215898 -0.203597
3.27837 8.58516 31.78690 -0.240376 0.194341 0.009198
4.34179 6.37258 31.48860 -0.106074 -0.215274 0.206683
5.90401 7.09598 31.87512 0.237919 -0.196775 -0.004372
5.67989 8.56062 29.89735 0.105849 0.208877 -0.212902
4.11017 7.84900 29.51698 -0.231911 0.194971 -0.001240
5.15751 5.61261 29.25486 -0.094000 -0.201506 0.210995
6.72683 6.34337 29.59580 0.241686 -0.194497 -0.006794
6.44319 7.77999 27.59295 0.090606 0.219262 -0.208557
4.87349 7.04260 27.26561 -0.216766 0.180483 0.017292
5.97291 4.80574 27.06134 -0.038486 -0.186200 0.181778
7.53325 5.60707 27.26220 0.247093 -0.165056 -0.035341
7.00668 6.98217 25.22970 0.018345 0.223839 -0.154954
5.48120 6.11544 25.04024 -0.215246 0.136035 0.067430
6.78156 3.96655 24.86859 0.027934 -0.183867 0.132449
8.26038 4.93008 24.85780 0.248321 -0.098686 -0.075063
7.33770 6.15378 22.83967 -0.059554 0.223827 -0.050208
5.93527 5.08768 22.84815 -0.231541 0.046749 0.142027
7.51013 3.13560 22.61695 0.061711 -0.160823 -0.022754
8.83171 4.28224 22.43824 0.239770 0.018041 -0.191224
7.48602 5.32676 20.51844 -0.216965 0.677887 -0.004214
6.31918 4.02601 20.67758 -0.648345 -0.070966 0.200933
7.72768 3.00235 19.04686 -0.888554 -0.098380 -0.099706
8.47712 2.51806 20.55464 -0.255885 0.686095 -0.826794
1.93243 10.85862 39.09769 -1.354386 2.618511 1.706481
2.49953 9.59465 38.23582 -0.086271 1.095990 1.202479
2.67858 9.90844 36.76301 -0.418101 0.378692 0.198079
3.32513 8.79728 35.96928 0.033426 -0.210279 0.239753
3.45624 9.13205 34.50213 -0.097439 0.229310 -0.064275
4.11265 8.04498 33.69123 0.092678 -0.241379 0.127103
4.26270 8.38610 32.23108 -0.110784 0.263759 -0.103110
4.92408 7.30124 31.42375 0.130689 -0.287931 0.128104
5.09018 7.63691 29.96550 -0.144100 0.291014 -0.126197
5.73748 6.54100 29.16209 0.135548 -0.295959 0.134452
5.86695 6.85132 27.69524 -0.114774 0.270906 -0.132190
6.50972 5.75022 26.89166 0.029265 -0.228025 0.158619
6.51193 6.01801 25.41010 0.034882 0.249036 -0.114828
7.19508 4.94899 24.59546 -0.174900 -0.217129 0.252147
6.99941 5.14437 23.11824 0.236775 0.375727 -0.134984
7.75515 4.15469 22.27712 -0.387187 -0.262962 0.287445
7.36204 4.29339 20.82939 -0.165936 0.955070 0.103296
8.15331 3.44293 19.95369 1.849218 -3.232114 -0.602077
3.47417 4.52356 19.59688 3.392859 1.571212 1.119224
10.09373 5.80172 19.98035 0.635788 -0.017249 -0.703774
11.03471 1.11414 19.49163 -0.411293 1.452862 0.042214
-----------------------------------------------------------------------------------
total drift: 0.150252 0.170931 0.354740
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1190.6052318409 eV
energy without entropy= -1190.5880962655 energy(sigma->0) = -1190.59951998
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volume of typ 1: 3.4 %
volume of typ 2: 1.9 %
volume of typ 3: 0.1 %
volume of typ 4: 0.5 %
volume of typ 5: 0.2 %