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 0.841 0.045 0.296- 45 1.77 82 1.78 51 1.86 72 1.89 79 1.93 58 1.94
2 0.841 0.043 0.235- 84 1.76 43 1.76 58 1.87 50 1.90 79 1.90 73 1.92
3 0.099 0.292 0.291- 56 1.67 60 1.73 46 1.75 49 1.76 61 1.90
4 0.078 0.294 0.232- 47 1.75 48 1.76 57 1.80 61 1.88 54 1.89 60 2.09
5 0.833 0.293 0.215- 57 1.66 44 1.67 43 1.67 74 1.67 10 2.60
6 0.884 0.294 0.319- 75 1.57 56 1.64 42 1.74 45 1.75
7 0.090 0.042 0.214- 53 1.66 50 1.66 87 1.68 48 1.69 9 2.52
8 0.092 0.044 0.315- 51 1.64 52 1.66 89 1.70 46 1.71 9 2.53
9 0.091 0.043 0.264- 46 1.77 87 1.79 89 1.79 58 1.79 59 1.79 48 1.83 7 2.52 8 2.53
10 0.838 0.293 0.267- 80 1.72 42 1.80 61 1.80 45 1.81 44 1.86 43 1.86 5 2.60
11 0.340 0.044 0.294- 65 1.77 102 1.77 52 1.84 71 1.88 59 1.91 78 1.95
12 0.341 0.042 0.234- 104 1.76 63 1.78 59 1.88 78 1.88 70 1.90 53 1.90
13 0.576 0.293 0.287- 80 1.69 81 1.70 66 1.75 76 1.76 69 1.76
14 0.579 0.293 0.228- 68 1.75 67 1.75 77 1.76 74 1.79 81 1.98
15 0.330 0.293 0.213- 54 1.64 63 1.68 64 1.68 77 1.69 20 2.56
16 0.363 0.292 0.315- 55 1.60 76 1.65 65 1.72 62 1.72 20 2.58
17 0.592 0.041 0.214- 73 1.66 70 1.66 107 1.68 68 1.70 19 2.53
18 0.589 0.045 0.314- 72 1.64 71 1.66 109 1.69 66 1.71 19 2.51
19 0.591 0.042 0.264- 66 1.77 107 1.78 79 1.78 78 1.78 109 1.80 68 1.89 18 2.51 17 2.53
20 0.336 0.292 0.264- 60 1.72 65 1.77 81 1.78 62 1.79 63 1.81 64 1.85 15 2.56 16 2.58
21 0.844 0.540 0.295- 42 1.77 85 1.77 91 1.88 98 1.90 112 1.91 119 1.92
22 0.839 0.542 0.235- 83 1.77 44 1.77 90 1.80 119 1.89 98 1.90 113 1.92
23 0.090 0.793 0.294- 89 1.76 86 1.77 96 1.88 101 1.89 95 1.89 100 1.92
24 0.091 0.792 0.234- 88 1.76 87 1.78 100 1.88 94 1.89 97 1.89 101 1.91
25 0.840 0.792 0.215- 97 1.66 114 1.66 83 1.68 84 1.69 30 2.52
26 0.842 0.793 0.315- 96 1.66 115 1.67 82 1.69 85 1.70 30 2.52
27 0.079 0.543 0.212- 93 1.62 90 1.64 88 1.71 47 1.72 29 2.56
28 0.093 0.541 0.314- 91 1.64 92 1.65 86 1.69 49 1.70 29 2.54
29 0.091 0.542 0.263- 88 1.77 49 1.78 98 1.80 99 1.80 47 1.80 86 1.81 28 2.54 27 2.56
30 0.841 0.793 0.265- 101 1.78 120 1.79 83 1.80 82 1.80 85 1.80 84 1.81 26 2.52 25 2.52
31 0.338 0.541 0.295- 62 1.77 105 1.77 92 1.82 111 1.85 99 1.91 118 1.97
32 0.349 0.543 0.236- 103 1.73 64 1.75 118 1.78 110 1.85 99 1.85
33 0.592 0.793 0.295- 109 1.77 106 1.77 115 1.87 116 1.89 120 1.89 121 1.94
34 0.591 0.792 0.235- 107 1.77 108 1.78 121 1.87 114 1.88 117 1.89 120 1.90
35 0.341 0.792 0.214- 94 1.65 117 1.67 104 1.68 103 1.69 40 2.53
36 0.340 0.793 0.315- 95 1.65 116 1.66 102 1.69 105 1.70 40 2.51
37 0.590 0.544 0.214- 113 1.64 110 1.67 108 1.68 67 1.69 39 2.55
38 0.589 0.540 0.315- 112 1.66 106 1.69 111 1.69 69 1.71 39 2.52
39 0.593 0.543 0.265- 119 1.76 69 1.77 108 1.78 118 1.79 106 1.79 67 1.91 38 2.52 37 2.55
40 0.341 0.793 0.264- 100 1.78 102 1.78 121 1.79 104 1.80 105 1.80 103 1.82 36 2.51 35 2.53
41 0.811 0.405 0.382- 177 1.91 179 2.03 75 2.18
42 0.846 0.391 0.294- 6 1.74 21 1.77 10 1.80
43 0.834 0.192 0.238- 5 1.67 2 1.76 10 1.86
44 0.832 0.393 0.238- 5 1.67 22 1.77 10 1.86
45 0.844 0.196 0.295- 6 1.75 1 1.77 10 1.81
46 0.095 0.144 0.290- 8 1.71 3 1.75 9 1.77
47 0.090 0.440 0.236- 27 1.72 4 1.75 29 1.80
48 0.090 0.147 0.237- 7 1.69 4 1.76 9 1.83
49 0.096 0.441 0.290- 28 1.70 3 1.76 29 1.78
50 0.952 0.044 0.208- 7 1.66 2 1.90
51 0.956 0.046 0.321- 8 1.64 1 1.86
52 0.230 0.043 0.321- 8 1.66 11 1.84
53 0.228 0.042 0.207- 7 1.66 12 1.90
54 0.195 0.292 0.206- 15 1.64 4 1.89
55 0.242 0.292 0.329- 16 1.60
56 0.023 0.293 0.319- 6 1.64 3 1.67
57 0.969 0.293 0.207- 5 1.66 4 1.80
58 0.939 0.046 0.264- 9 1.79 2 1.87 1 1.94
59 0.243 0.043 0.264- 9 1.79 12 1.88 11 1.91
60 0.191 0.293 0.264- 20 1.72 3 1.73 4 2.09
61 0.989 0.293 0.263- 10 1.80 4 1.88 3 1.90
62 0.345 0.392 0.291- 16 1.72 31 1.77 20 1.79
63 0.337 0.192 0.236- 15 1.68 12 1.78 20 1.81
64 0.336 0.395 0.236- 15 1.68 32 1.75 20 1.85
65 0.346 0.192 0.291- 16 1.72 11 1.77 20 1.77
66 0.588 0.145 0.290- 18 1.71 13 1.75 19 1.77
67 0.591 0.436 0.236- 37 1.69 14 1.75 39 1.91
68 0.591 0.149 0.236- 17 1.70 14 1.75 19 1.89
69 0.590 0.440 0.291- 38 1.71 13 1.76 39 1.77
70 0.454 0.041 0.207- 17 1.66 12 1.90
71 0.452 0.046 0.321- 18 1.66 11 1.88
72 0.724 0.047 0.322- 18 1.64 1 1.89
73 0.729 0.042 0.207- 17 1.66 2 1.92
74 0.697 0.293 0.206- 5 1.67 14 1.79
75 0.813 0.303 0.346- 6 1.57 41 2.18
76 0.502 0.292 0.318- 16 1.65 13 1.76
77 0.469 0.293 0.204- 15 1.69 14 1.76
78 0.440 0.044 0.263- 19 1.78 12 1.88 11 1.95
79 0.742 0.046 0.265- 19 1.78 2 1.90 1 1.93
80 0.692 0.293 0.268- 13 1.69 10 1.72
81 0.486 0.293 0.261- 13 1.70 20 1.78 14 1.98
82 0.841 0.896 0.292- 26 1.69 1 1.78 30 1.80
83 0.839 0.691 0.238- 25 1.68 22 1.77 30 1.80
84 0.840 0.895 0.238- 25 1.69 2 1.76 30 1.81
85 0.841 0.690 0.292- 26 1.70 21 1.77 30 1.80
86 0.092 0.644 0.290- 28 1.69 23 1.77 29 1.81
87 0.090 0.941 0.237- 7 1.68 24 1.78 9 1.79
88 0.090 0.643 0.237- 27 1.71 24 1.76 29 1.77
89 0.091 0.941 0.291- 8 1.70 23 1.76 9 1.79
90 0.941 0.542 0.208- 27 1.64 22 1.80
91 0.957 0.540 0.321- 28 1.64 21 1.88
92 0.229 0.542 0.321- 28 1.65 31 1.82
93 0.205 0.544 0.199- 27 1.62
94 0.203 0.793 0.207- 35 1.65 24 1.89
95 0.203 0.793 0.321- 36 1.65 23 1.89
96 0.980 0.792 0.321- 26 1.66 23 1.88
97 0.977 0.792 0.208- 25 1.66 24 1.89
98 0.939 0.540 0.264- 29 1.80 22 1.90 21 1.90
99 0.244 0.542 0.264- 29 1.80 32 1.85 31 1.91
100 0.190 0.792 0.264- 40 1.78 24 1.88 23 1.92
101 0.992 0.792 0.264- 30 1.78 23 1.89 24 1.91
102 0.341 0.895 0.291- 36 1.69 11 1.77 40 1.78
103 0.340 0.689 0.237- 35 1.69 32 1.73 40 1.82
104 0.341 0.894 0.237- 35 1.68 12 1.76 40 1.80
105 0.341 0.690 0.291- 36 1.70 31 1.77 40 1.80
106 0.591 0.643 0.292- 38 1.69 33 1.77 39 1.79
107 0.592 0.942 0.238- 17 1.68 34 1.77 19 1.78
108 0.592 0.643 0.238- 37 1.68 34 1.78 39 1.78
109 0.589 0.941 0.291- 18 1.69 33 1.77 19 1.80
110 0.451 0.544 0.208- 37 1.67 32 1.85
111 0.448 0.539 0.321- 38 1.69 31 1.85
112 0.728 0.538 0.322- 38 1.66 21 1.91
113 0.726 0.544 0.207- 37 1.64 22 1.92
114 0.702 0.793 0.208- 25 1.66 34 1.88
115 0.703 0.793 0.322- 26 1.67 33 1.87
116 0.478 0.793 0.321- 36 1.66 33 1.89
117 0.480 0.791 0.208- 35 1.67 34 1.89
118 0.442 0.541 0.264- 32 1.78 39 1.79 31 1.97
119 0.742 0.540 0.265- 39 1.76 22 1.89 21 1.92
120 0.689 0.792 0.265- 30 1.79 33 1.89 34 1.90
121 0.492 0.792 0.264- 40 1.79 34 1.87 33 1.94
122 0.455 0.436 0.386- 178 1.40
123 0.207 0.104 0.810-
124 0.133 0.133 0.786-
125 0.256 0.921 0.790- 160 1.14
126 0.226 0.671 0.776- 161 1.09
127 0.355 0.744 0.782- 161 1.12
128 0.313 0.866 0.744- 162 1.08
129 0.183 0.794 0.738- 162 1.09
130 0.283 0.617 0.729- 163 1.09
131 0.413 0.688 0.735- 163 1.09
132 0.370 0.814 0.698- 164 1.09
133 0.241 0.742 0.691- 164 1.09
134 0.342 0.565 0.682- 165 1.09
135 0.471 0.637 0.689- 165 1.09
136 0.430 0.763 0.652- 166 1.09
137 0.301 0.691 0.645- 166 1.09
138 0.403 0.514 0.636- 167 1.09
139 0.531 0.586 0.643- 167 1.10
140 0.492 0.711 0.605- 168 1.09
141 0.363 0.641 0.599- 168 1.10
142 0.463 0.462 0.590- 169 1.10
143 0.592 0.534 0.596- 169 1.10
144 0.548 0.657 0.558- 170 1.09
145 0.419 0.585 0.553- 170 1.10
146 0.523 0.406 0.545- 171 1.10
147 0.650 0.483 0.549- 171 1.09
148 0.589 0.602 0.511- 172 1.10
149 0.465 0.519 0.507- 172 1.10
150 0.584 0.349 0.500- 173 1.10
151 0.704 0.438 0.500- 173 1.09
152 0.614 0.548 0.463- 174 1.10
153 0.502 0.449 0.462- 174 1.09
154 0.642 0.297 0.454- 175 1.10
155 0.749 0.401 0.452- 175 1.09
156 0.630 0.498 0.416- 176 1.08
157 0.536 0.383 0.417- 176 1.06
158 0.663 0.297 0.385- 177 1.11
159 0.740 0.277 0.415- 177 1.27
160 0.210 0.836 0.792- 125 1.14 161 1.44
161 0.266 0.754 0.775- 126 1.09 127 1.12 160 1.44 162 1.52
162 0.270 0.785 0.745- 128 1.08 129 1.09 163 1.50 161 1.52
163 0.326 0.698 0.728- 130 1.09 131 1.09 164 1.49 162 1.50
164 0.327 0.732 0.699- 133 1.09 132 1.09 165 1.49 163 1.49
165 0.385 0.647 0.681- 134 1.09 135 1.09 166 1.49 164 1.49
166 0.387 0.681 0.653- 136 1.09 137 1.09 167 1.49 165 1.49
167 0.445 0.597 0.635- 138 1.09 139 1.10 166 1.49 168 1.49
168 0.449 0.629 0.606- 140 1.09 141 1.10 169 1.49 167 1.49
169 0.505 0.544 0.589- 143 1.10 142 1.10 168 1.49 170 1.49
170 0.506 0.575 0.560- 144 1.09 145 1.10 169 1.49 171 1.49
171 0.562 0.489 0.542- 147 1.09 146 1.10 172 1.49 170 1.49
172 0.554 0.517 0.513- 148 1.10 149 1.10 171 1.49 173 1.50
173 0.614 0.435 0.496- 151 1.09 150 1.10 174 1.48 172 1.50
174 0.591 0.459 0.467- 153 1.09 152 1.10 173 1.48 175 1.49
175 0.659 0.387 0.449- 155 1.09 154 1.10 176 1.49 174 1.49
176 0.620 0.409 0.421- 157 1.06 156 1.08 177 1.39 175 1.49
177 0.685 0.351 0.402- 158 1.11 159 1.27 176 1.39 41 1.91
178 0.338 0.435 0.390- 122 1.40
179 0.819 0.560 0.400- 41 2.03
180 0.914 0.031 0.385-
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)
0.841050640 0.045327330 0.295623500
0.841107660 0.043357520 0.235011030
0.098711050 0.292432450 0.291252700
0.078226920 0.293716030 0.232008700
0.832934070 0.292896410 0.215053530
0.883728440 0.294471040 0.319368510
0.090053060 0.042436550 0.213675660
0.091903930 0.043614490 0.314673690
0.090817590 0.042518150 0.264079000
0.837813680 0.292595700 0.267003310
0.339515460 0.043750900 0.294249410
0.340590500 0.041998950 0.234125480
0.576037120 0.292695500 0.287460190
0.578977100 0.292534420 0.227965940
0.330255260 0.293085060 0.212867420
0.362976700 0.291896370 0.315294650
0.591783310 0.041204210 0.213594630
0.589010530 0.045009250 0.314457590
0.591014680 0.042207110 0.264208980
0.336485770 0.291685600 0.264050630
0.843753630 0.540255020 0.294976540
0.838790050 0.542093520 0.234932570
0.090058350 0.792557920 0.294152180
0.091233420 0.791539690 0.234217730
0.839991680 0.792415250 0.214651930
0.841640700 0.792984970 0.315406040
0.079013450 0.543338910 0.212054460
0.092656430 0.541451630 0.313885320
0.091488420 0.542326870 0.263118330
0.840977080 0.793009630 0.265073680
0.338009010 0.541088360 0.294876520
0.349413990 0.542828160 0.236190800
0.591882460 0.792585520 0.294943180
0.590893370 0.792471730 0.234974700
0.340871970 0.791968190 0.213697820
0.340374240 0.792940210 0.314503050
0.590190460 0.543698280 0.214143540
0.589287520 0.539779870 0.315496170
0.593302090 0.543416270 0.265079910
0.340581500 0.793040180 0.264276390
0.810849590 0.405322070 0.382069990
0.846018610 0.390573470 0.294431350
0.833556410 0.191778350 0.238329370
0.832403450 0.393221990 0.238494740
0.844241220 0.195593440 0.295090610
0.095391990 0.144341930 0.290021500
0.090162420 0.440380320 0.236252350
0.090159240 0.146519800 0.236813420
0.095814110 0.441272530 0.289598460
0.951736100 0.043578420 0.207528210
0.955528540 0.045715380 0.321298750
0.230072480 0.043027670 0.320524220
0.227817770 0.041742640 0.206877470
0.194650160 0.292430220 0.205998430
0.241670800 0.292089380 0.329422490
0.022740190 0.293422010 0.319375250
0.969108600 0.293271440 0.206885600
0.939203190 0.046359720 0.264493560
0.242666410 0.043413980 0.263700260
0.191048310 0.292811060 0.264282100
0.989374220 0.292861070 0.263293620
0.345237780 0.392381450 0.290644760
0.336793770 0.192019610 0.236426070
0.336034550 0.395348280 0.236321660
0.345762500 0.192453670 0.290579910
0.588244980 0.145153940 0.289847880
0.590895940 0.435962050 0.236447290
0.591132850 0.148963870 0.236077930
0.589565120 0.440378960 0.290754600
0.453834730 0.041390780 0.207020140
0.451593030 0.045987420 0.321083140
0.724252850 0.047197510 0.321604170
0.729373860 0.041890970 0.207229740
0.697431580 0.292613970 0.205651390
0.813259400 0.303014880 0.345821180
0.502467790 0.292131920 0.317986720
0.468518980 0.293360490 0.204464720
0.440075900 0.043893550 0.263421460
0.741750350 0.045587630 0.264914380
0.692220970 0.292763920 0.267558490
0.486466620 0.293100790 0.260916800
0.841012400 0.895617750 0.291728320
0.838968670 0.690953330 0.238323280
0.840262840 0.894868390 0.238134500
0.841153800 0.689875530 0.291642800
0.091549650 0.643575250 0.290341650
0.089814980 0.941411240 0.237424340
0.090476220 0.642619070 0.236814530
0.090615100 0.941151970 0.290690690
0.941236180 0.541794900 0.208238370
0.957091120 0.539678690 0.321380650
0.229214180 0.541632010 0.320722100
0.205114940 0.543536410 0.199442900
0.203447310 0.792679570 0.207296710
0.203255780 0.792512020 0.320902960
0.979894210 0.792044360 0.321191870
0.977253420 0.792022580 0.207642730
0.939394330 0.539597230 0.264461560
0.244118400 0.541573860 0.263695480
0.189724230 0.792266120 0.263877600
0.991697420 0.792149100 0.264398890
0.341488490 0.894634300 0.290702480
0.340389480 0.689347440 0.237291770
0.341315370 0.893590800 0.237318390
0.341099570 0.690210390 0.290763160
0.590551410 0.642853830 0.292037760
0.592447570 0.941996540 0.237719470
0.592127790 0.642612200 0.238264410
0.589230200 0.941393650 0.291084200
0.450726300 0.543668670 0.207998610
0.448164100 0.539365420 0.321227380
0.727874140 0.537727370 0.321582490
0.726090720 0.543648440 0.207126400
0.702040040 0.792647380 0.208006730
0.702882080 0.793039350 0.321547630
0.477899510 0.792689690 0.321365250
0.479744330 0.791270600 0.207657510
0.441963060 0.540963630 0.264180910
0.742180730 0.539824860 0.264990740
0.689397850 0.792483640 0.265011020
0.492079970 0.791863260 0.264199420
0.454716990 0.436065540 0.385603980
0.206629790 0.104182320 0.810047690
0.133225420 0.132524630 0.786201490
0.255507300 0.920927200 0.790437090
0.225844010 0.670971030 0.775698680
0.355080350 0.743835140 0.781826360
0.312633510 0.866230750 0.743658700
0.183413880 0.794429730 0.737670040
0.283271470 0.616801220 0.729064410
0.412580490 0.688124320 0.735307270
0.369572730 0.814082820 0.697670730
0.240947090 0.741737020 0.691342780
0.342333930 0.565122000 0.682374350
0.470975820 0.636810480 0.689038930
0.429718420 0.763366660 0.651502030
0.301204600 0.691487300 0.644813430
0.402559100 0.514358990 0.636064390
0.531019930 0.585890510 0.642901890
0.491853070 0.711365120 0.605169030
0.362649370 0.640904670 0.598506700
0.462782150 0.461757480 0.590386960
0.591698990 0.533809930 0.596310140
0.547890720 0.656988010 0.558205510
0.419016820 0.584521180 0.552518670
0.522692810 0.405779100 0.545223770
0.650428990 0.482643860 0.548832990
0.588987840 0.601898580 0.510510780
0.465057370 0.519353560 0.506815730
0.583878800 0.349239920 0.499865390
0.704239350 0.438224290 0.500437020
0.614488080 0.547520710 0.462655310
0.502183960 0.449483050 0.461506400
0.642346730 0.297220530 0.453556470
0.749449580 0.400538140 0.452184690
0.629633210 0.497622750 0.416322490
0.535701640 0.382858640 0.416961750
0.662662980 0.296618870 0.384635700
0.739522880 0.276945300 0.415231050
0.210064170 0.835534680 0.791509940
0.265586290 0.754222380 0.774594420
0.269843300 0.785146150 0.745006650
0.326333370 0.698394350 0.727761040
0.327254860 0.731796800 0.698933020
0.384847610 0.647361670 0.681325590
0.387316600 0.681027970 0.652554390
0.445059710 0.596657360 0.635049590
0.448661020 0.629482180 0.606264130
0.505112670 0.544046650 0.588833480
0.505856430 0.574729810 0.559921460
0.562083340 0.489060200 0.542413600
0.553515850 0.517062970 0.513428390
0.614075230 0.435375190 0.495602990
0.591400430 0.459188140 0.466947950
0.659398710 0.386557090 0.448618430
0.619995480 0.408613710 0.420835450
0.684584700 0.350500530 0.401964280
0.337509090 0.435410630 0.389842330
0.819143190 0.560160150 0.399786280
0.914493850 0.030791400 0.384988170
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)
0.84105064 0.04532733 0.29562350
0.84110766 0.04335752 0.23501103
0.09871105 0.29243245 0.29125270
0.07822692 0.29371603 0.23200870
0.83293407 0.29289641 0.21505353
0.88372844 0.29447104 0.31936851
0.09005306 0.04243655 0.21367566
0.09190393 0.04361449 0.31467369
0.09081759 0.04251815 0.26407900
0.83781368 0.29259570 0.26700331
0.33951546 0.04375090 0.29424941
0.34059050 0.04199895 0.23412548
0.57603712 0.29269550 0.28746019
0.57897710 0.29253442 0.22796594
0.33025526 0.29308506 0.21286742
0.36297670 0.29189637 0.31529465
0.59178331 0.04120421 0.21359463
0.58901053 0.04500925 0.31445759
0.59101468 0.04220711 0.26420898
0.33648577 0.29168560 0.26405063
0.84375363 0.54025502 0.29497654
0.83879005 0.54209352 0.23493257
0.09005835 0.79255792 0.29415218
0.09123342 0.79153969 0.23421773
0.83999168 0.79241525 0.21465193
0.84164070 0.79298497 0.31540604
0.07901345 0.54333891 0.21205446
0.09265643 0.54145163 0.31388532
0.09148842 0.54232687 0.26311833
0.84097708 0.79300963 0.26507368
0.33800901 0.54108836 0.29487652
0.34941399 0.54282816 0.23619080
0.59188246 0.79258552 0.29494318
0.59089337 0.79247173 0.23497470
0.34087197 0.79196819 0.21369782
0.34037424 0.79294021 0.31450305
0.59019046 0.54369828 0.21414354
0.58928752 0.53977987 0.31549617
0.59330209 0.54341627 0.26507991
0.34058150 0.79304018 0.26427639
0.81084959 0.40532207 0.38206999
0.84601861 0.39057347 0.29443135
0.83355641 0.19177835 0.23832937
0.83240345 0.39322199 0.23849474
0.84424122 0.19559344 0.29509061
0.09539199 0.14434193 0.29002150
0.09016242 0.44038032 0.23625235
0.09015924 0.14651980 0.23681342
0.09581411 0.44127253 0.28959846
0.95173610 0.04357842 0.20752821
0.95552854 0.04571538 0.32129875
0.23007248 0.04302767 0.32052422
0.22781777 0.04174264 0.20687747
0.19465016 0.29243022 0.20599843
0.24167080 0.29208938 0.32942249
0.02274019 0.29342201 0.31937525
0.96910860 0.29327144 0.20688560
0.93920319 0.04635972 0.26449356
0.24266641 0.04341398 0.26370026
0.19104831 0.29281106 0.26428210
0.98937422 0.29286107 0.26329362
0.34523778 0.39238145 0.29064476
0.33679377 0.19201961 0.23642607
0.33603455 0.39534828 0.23632166
0.34576250 0.19245367 0.29057991
0.58824498 0.14515394 0.28984788
0.59089594 0.43596205 0.23644729
0.59113285 0.14896387 0.23607793
0.58956512 0.44037896 0.29075460
0.45383473 0.04139078 0.20702014
0.45159303 0.04598742 0.32108314
0.72425285 0.04719751 0.32160417
0.72937386 0.04189097 0.20722974
0.69743158 0.29261397 0.20565139
0.81325940 0.30301488 0.34582118
0.50246779 0.29213192 0.31798672
0.46851898 0.29336049 0.20446472
0.44007590 0.04389355 0.26342146
0.74175035 0.04558763 0.26491438
0.69222097 0.29276392 0.26755849
0.48646662 0.29310079 0.26091680
0.84101240 0.89561775 0.29172832
0.83896867 0.69095333 0.23832328
0.84026284 0.89486839 0.23813450
0.84115380 0.68987553 0.29164280
0.09154965 0.64357525 0.29034165
0.08981498 0.94141124 0.23742434
0.09047622 0.64261907 0.23681453
0.09061510 0.94115197 0.29069069
0.94123618 0.54179490 0.20823837
0.95709112 0.53967869 0.32138065
0.22921418 0.54163201 0.32072210
0.20511494 0.54353641 0.19944290
0.20344731 0.79267957 0.20729671
0.20325578 0.79251202 0.32090296
0.97989421 0.79204436 0.32119187
0.97725342 0.79202258 0.20764273
0.93939433 0.53959723 0.26446156
0.24411840 0.54157386 0.26369548
0.18972423 0.79226612 0.26387760
0.99169742 0.79214910 0.26439889
0.34148849 0.89463430 0.29070248
0.34038948 0.68934744 0.23729177
0.34131537 0.89359080 0.23731839
0.34109957 0.69021039 0.29076316
0.59055141 0.64285383 0.29203776
0.59244757 0.94199654 0.23771947
0.59212779 0.64261220 0.23826441
0.58923020 0.94139365 0.29108420
0.45072630 0.54366867 0.20799861
0.44816410 0.53936542 0.32122738
0.72787414 0.53772737 0.32158249
0.72609072 0.54364844 0.20712640
0.70204004 0.79264738 0.20800673
0.70288208 0.79303935 0.32154763
0.47789951 0.79268969 0.32136525
0.47974433 0.79127060 0.20765751
0.44196306 0.54096363 0.26418091
0.74218073 0.53982486 0.26499074
0.68939785 0.79248364 0.26501102
0.49207997 0.79186326 0.26419942
0.45471699 0.43606554 0.38560398
0.20662979 0.10418232 0.81004769
0.13322542 0.13252463 0.78620149
0.25550730 0.92092720 0.79043709
0.22584401 0.67097103 0.77569868
0.35508035 0.74383514 0.78182636
0.31263351 0.86623075 0.74365870
0.18341388 0.79442973 0.73767004
0.28327147 0.61680122 0.72906441
0.41258049 0.68812432 0.73530727
0.36957273 0.81408282 0.69767073
0.24094709 0.74173702 0.69134278
0.34233393 0.56512200 0.68237435
0.47097582 0.63681048 0.68903893
0.42971842 0.76336666 0.65150203
0.30120460 0.69148730 0.64481343
0.40255910 0.51435899 0.63606439
0.53101993 0.58589051 0.64290189
0.49185307 0.71136512 0.60516903
0.36264937 0.64090467 0.59850670
0.46278215 0.46175748 0.59038696
0.59169899 0.53380993 0.59631014
0.54789072 0.65698801 0.55820551
0.41901682 0.58452118 0.55251867
0.52269281 0.40577910 0.54522377
0.65042899 0.48264386 0.54883299
0.58898784 0.60189858 0.51051078
0.46505737 0.51935356 0.50681573
0.58387880 0.34923992 0.49986539
0.70423935 0.43822429 0.50043702
0.61448808 0.54752071 0.46265531
0.50218396 0.44948305 0.46150640
0.64234673 0.29722053 0.45355647
0.74944958 0.40053814 0.45218469
0.62963321 0.49762275 0.41632249
0.53570164 0.38285864 0.41696175
0.66266298 0.29661887 0.38463570
0.73952288 0.27694530 0.41523105
0.21006417 0.83553468 0.79150994
0.26558629 0.75422238 0.77459442
0.26984330 0.78514615 0.74500665
0.32633337 0.69839435 0.72776104
0.32725486 0.73179680 0.69893302
0.38484761 0.64736167 0.68132559
0.38731660 0.68102797 0.65255439
0.44505971 0.59665736 0.63504959
0.44866102 0.62948218 0.60626413
0.50511267 0.54404665 0.58883348
0.50585643 0.57472981 0.55992146
0.56208334 0.48906020 0.54241360
0.55351585 0.51706297 0.51342839
0.61407523 0.43537519 0.49560299
0.59140043 0.45918814 0.46694795
0.65939871 0.38655709 0.44861843
0.61999548 0.40861371 0.42083545
0.68458470 0.35050053 0.40196428
0.33750909 0.43541063 0.38984233
0.81914319 0.56016015 0.39978628
0.91449385 0.03079140 0.38498817
position of ions in cartesian coordinates (Angst):
9.92884598 0.53510224 14.78117500
9.92951912 0.51184806 11.75055150
1.16531249 3.45224962 14.56263500
0.92349141 3.46740266 11.60043500
9.83302752 3.45772681 10.75267650
10.43266975 3.47631577 15.96842550
1.06310241 0.50097574 10.68378300
1.08495247 0.51488166 15.73368450
1.07212791 0.50193905 13.20395000
9.89063273 3.45417684 13.35016550
4.00807817 0.51649202 14.71247050
4.02076933 0.49580975 11.70627400
6.80028475 3.45535500 14.37300950
6.83499207 3.45345341 11.39829700
3.89875883 3.45995387 10.64337100
4.28504489 3.44592104 15.76473250
6.98617308 0.48642761 10.67973150
6.95343961 0.53134721 15.72287950
6.97709918 0.49826714 13.21044900
3.97231180 3.44343284 13.20253150
9.96075556 6.37786672 14.74882700
9.90215906 6.39957074 11.74662850
1.06316486 9.35637540 14.70760900
1.07703690 9.34435490 11.71088650
9.91634465 9.35469114 10.73259650
9.93581181 9.36141685 15.77030200
0.93277662 6.41427293 10.60272300
1.09383595 6.39199304 15.69426600
1.08004725 6.40232550 13.15591650
9.92797758 9.36170797 13.25368400
3.99029409 6.38770453 14.74382600
4.12493318 6.40824338 11.80954000
6.98734357 9.35670122 14.74715900
6.97566708 9.35535790 11.74873500
4.02409216 9.34941346 10.68489100
4.01821632 9.36088844 15.72515250
6.96736902 6.41851539 10.70717700
6.95670955 6.37225743 15.77480850
7.00410271 6.41518619 13.25399550
4.02066308 9.36206862 13.21381950
9.57231385 4.78494423 19.10349950
9.98749430 4.61083274 14.72156750
9.84037443 2.26399887 11.91646850
9.82676340 4.64209928 11.92473700
9.96651170 2.30903711 14.75453050
1.12613002 1.70399822 14.50107500
1.06439344 5.19881700 11.81261750
1.06435590 1.72970860 11.84067100
1.13111327 5.20934980 14.47992300
11.23551984 0.51445585 10.37641050
11.28029069 0.53968328 16.06493750
2.71607215 0.50795408 16.02621100
2.68945464 0.49278393 10.34387350
2.29790142 3.45222330 10.29992150
2.85299367 3.44819958 16.47112450
0.26845452 3.46393167 15.96876250
11.44060722 3.46215414 10.34428000
11.08756521 0.54728990 13.22467800
2.86474713 0.51251459 13.18501300
2.25538054 3.45671922 13.21410500
11.67984872 3.45730961 13.16468100
4.07563181 4.63217647 14.53223800
3.97594783 2.26684701 11.82130350
3.96698502 4.66720075 11.81608300
4.08182628 2.27197122 14.52899550
6.94440207 1.71358423 14.49239400
6.97569742 5.14665805 11.82236450
6.97849421 1.75856156 11.80389650
6.95998670 5.19880095 14.53773000
5.35765020 0.48863013 10.35100700
5.33118629 0.54289479 16.05415700
8.55001430 0.55718025 16.08020850
8.61046930 0.49453501 10.36148700
8.23338145 3.45439252 10.28256950
9.60076235 3.57717827 17.29105900
5.93177754 3.44870178 15.89933600
5.53100202 3.46320540 10.22323600
5.19522324 0.51817605 13.17107300
8.75657734 0.53817515 13.24571900
8.17186869 3.45616272 13.37792450
5.74287910 3.46013957 13.04584000
9.92839454 10.57302649 14.58641600
9.90426772 8.15690384 11.91616400
9.91954577 10.56418008 11.90672500
9.93006381 8.14418010 14.58214000
1.08077009 7.59759190 14.51708250
1.06029181 11.11363188 11.87121700
1.06809794 7.58630392 11.84072650
1.06973746 11.11057112 14.53453450
11.11156524 6.39604544 10.41191850
11.29873740 6.37106297 16.06903250
2.70593967 6.39412248 16.03610500
2.42144117 6.41660447 9.97214500
2.40175432 9.35781151 10.36483550
2.39949325 9.35583354 16.04514800
11.56793447 9.35031267 16.05959350
11.53675918 9.35005555 10.38213650
11.08982167 6.37010131 13.22307800
2.88188829 6.39343600 13.18477400
2.23974939 9.35293061 13.19388000
11.70727477 9.35154916 13.21994450
4.03137036 10.56141658 14.53512400
4.01839623 8.13794584 11.86458850
4.02932663 10.54909776 11.86591950
4.02677905 8.14813321 14.53815800
6.97163014 7.58907533 14.60188800
6.99401486 11.12054151 11.88597350
6.99023976 7.58622282 11.91322050
6.95603288 11.11342422 14.55421000
5.32095429 6.41816584 10.39993050
5.29070678 6.36736473 16.06136900
8.59276467 6.34802708 16.07912450
8.57171088 6.41792702 10.35632000
8.28778565 9.35743150 10.40033650
8.29772618 9.36205882 16.07738150
5.64174189 9.35793098 16.06826250
5.66352052 9.34117821 10.38287550
5.21750171 6.38623206 13.20904550
8.76165810 6.37278855 13.24953700
8.13854094 9.35549850 13.25055100
5.80914632 9.34817474 13.20997100
5.36806554 5.14787978 19.28019900
2.43932441 1.22990241 40.50238450
1.57276460 1.56449157 39.31007450
3.01633755 10.87181186 39.52185450
2.66615384 7.92100701 38.78493400
4.19182620 8.78118889 39.09131800
3.69072898 10.22610446 37.18293500
2.16525388 9.37847266 36.88350200
3.34410161 7.28151674 36.45322050
4.87063197 8.12350655 36.76536350
4.36291293 9.61048307 34.88353650
2.84445006 8.75641998 34.56713900
4.04135102 6.67142860 34.11871750
5.56000573 7.51773184 34.45194650
5.07295019 9.01176413 32.57510150
3.55580739 8.16320751 32.24067150
4.75232657 6.07215659 31.80321950
6.26884381 6.91660687 32.14509450
5.80646770 8.39787092 30.25845150
4.28118067 7.56606493 29.92533500
5.46327708 5.45118056 29.51934800
6.98517765 6.30178056 29.81550700
6.46800836 7.75593341 27.91027550
4.94661471 6.90044153 27.62593350
6.17053975 4.79033960 27.26118850
7.67850229 5.69775031 27.44164950
6.95317175 7.10558676 25.52553900
5.49013671 6.13111894 25.34078650
6.89285805 4.12287823 24.99326950
8.31374914 5.17336445 25.02185100
7.25420945 6.46364029 23.13276550
5.92842684 5.30627736 23.07532000
7.58308887 3.50877429 22.67782350
8.84746898 4.72846855 22.60923450
7.43300209 5.87458044 20.81612450
6.32411275 4.51975694 20.84808750
7.82292807 3.50167152 19.23178500
8.73028142 3.26941934 20.76155250
2.47986826 9.86372848 39.57549700
3.13532294 8.90381326 38.72972100
3.18557818 9.26887731 37.25033250
3.85245979 8.24474723 36.38805200
3.86333824 8.63907281 34.94665100
4.54323731 7.64229169 34.06627950
4.57238445 8.03973209 32.62771950
5.25405856 7.04371265 31.75247950
5.29657306 7.43121914 30.31320650
5.96300111 6.42262800 29.44167400
5.97178141 6.78485158 27.99607300
6.63555634 5.77349706 27.12068000
6.53441465 6.10407786 25.67141950
7.24933564 5.13973000 24.78014950
6.98165307 5.42084876 23.34739750
7.78439242 4.56341821 22.43092150
7.31922590 4.82380299 21.04177250
8.08172032 4.13776010 20.09821400
3.98439239 5.14014838 19.49211650
9.67022220 6.61285253 19.98931400
10.79586431 0.36350138 19.24940850
--------------------------------------------------------------------------------------------------------
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 2456441. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18449. 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 1395
Maximum index for augmentation-charges 2116 (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 : 4344
total energy-change (2. order) : 0.7452194E+04 (-0.2731002E+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 = 749946.01605683
-Hartree energ DENC = -785761.89829855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.70219087
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = 0.01070954
eigenvalues EBANDS = -3044.43018539
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7452.19367771 eV
energy without entropy = 7452.18296817 energy(sigma->0) = 7452.19010786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.7224725E+04 (-0.6890762E+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 = 749946.01605683
-Hartree energ DENC = -785761.89829855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.70219087
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.02803029
eigenvalues EBANDS = -10269.11654512
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.46857815 eV
energy without entropy = 227.49660844 energy(sigma->0) = 227.47792158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1508559E+04 (-0.1498802E+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 = 749946.01605683
-Hartree energ DENC = -785761.89829855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.70219087
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05478397
eigenvalues EBANDS = -11777.64926875
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1281.09089917 eV
energy without entropy = -1281.03611520 energy(sigma->0) = -1281.07263784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.5358388E+02 (-0.5324779E+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 = 749946.01605683
-Hartree energ DENC = -785761.89829855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.70219087
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05608240
eigenvalues EBANDS = -11831.23185092
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1334.67477976 eV
energy without entropy = -1334.61869736 energy(sigma->0) = -1334.65608563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) :-0.1643762E+01 (-0.1637620E+01)
number of electron 775.0000869 magnetization
augmentation part 57.0664439 magnetization
Broyden mixing:
rms(total) = 0.83518E+01 rms(broyden)= 0.83446E+01
rms(prec ) = 0.84388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -785761.89829855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2281.70219087
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.05608121
eigenvalues EBANDS = -11832.87561456
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1336.31854221 eV
energy without entropy = -1336.26246100 energy(sigma->0) = -1336.29984847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1363384E+03 (-0.6136108E+02)
number of electron 775.0000763 magnetization
augmentation part 45.6305597 magnetization
Broyden mixing:
rms(total) = 0.39947E+01 rms(broyden)= 0.39918E+01
rms(prec ) = 0.40306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
1.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -786950.36357200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2376.00154305
PAW double counting = 53769.04856008 -53225.90941617
entropy T*S EENTRO = 0.01080530
eigenvalues EBANDS = -10579.07423762
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.98009380 eV
energy without entropy = -1199.99089910 energy(sigma->0) = -1199.98369557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.8068409E+00 (-0.3568936E+01)
number of electron 775.0000767 magnetization
augmentation part 45.5478623 magnetization
Broyden mixing:
rms(total) = 0.22709E+01 rms(broyden)= 0.22699E+01
rms(prec ) = 0.23415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0678
0.8592 1.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788010.51822090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2389.22051446
PAW double counting = 71583.03143369 -71038.82905573
entropy T*S EENTRO = -0.11032113
eigenvalues EBANDS = -9532.27382690
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.17325295 eV
energy without entropy = -1199.06293182 energy(sigma->0) = -1199.13647924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4936
total energy-change (2. order) : 0.5081037E+01 (-0.6783471E+01)
number of electron 775.0000763 magnetization
augmentation part 44.9541839 magnetization
Broyden mixing:
rms(total) = 0.14764E+01 rms(broyden)= 0.14753E+01
rms(prec ) = 0.15436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
1.6582 1.1143 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -787592.09838997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2395.34109072
PAW double counting = 79634.61327369 -79090.14418618
entropy T*S EENTRO = 0.01298432
eigenvalues EBANDS = -9952.12321197
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1194.09221581 eV
energy without entropy = -1194.10520013 energy(sigma->0) = -1194.09654392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.4066418E+01 (-0.6246120E+00)
number of electron 775.0000765 magnetization
augmentation part 45.2209109 magnetization
Broyden mixing:
rms(total) = 0.85441E+00 rms(broyden)= 0.85359E+00
rms(prec ) = 0.90024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
1.7326 1.1161 0.7678 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788144.70495487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2400.27542016
PAW double counting = 85652.27421101 -85107.87497821
entropy T*S EENTRO = -0.03511704
eigenvalues EBANDS = -9400.26660236
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1190.02579774 eV
energy without entropy = -1189.99068070 energy(sigma->0) = -1190.01409206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.1598018E+01 (-0.2321652E+01)
number of electron 775.0000762 magnetization
augmentation part 45.1073197 magnetization
Broyden mixing:
rms(total) = 0.66384E+00 rms(broyden)= 0.66333E+00
rms(prec ) = 0.70436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
1.9272 1.4106 0.9594 0.6786 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -787998.62304068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.80084221
PAW double counting = 86584.61122256 -86040.31589436
entropy T*S EENTRO = -0.04434013
eigenvalues EBANDS = -9546.16279245
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1188.42777929 eV
energy without entropy = -1188.38343916 energy(sigma->0) = -1188.41299925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.9891582E+00 (-0.1408887E+01)
number of electron 775.0000765 magnetization
augmentation part 45.1397572 magnetization
Broyden mixing:
rms(total) = 0.43066E+00 rms(broyden)= 0.43024E+00
rms(prec ) = 0.44025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
1.8355 1.3992 0.8713 0.8713 0.5344 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788133.42006387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2403.91365002
PAW double counting = 87619.47084960 -87075.39822744
entropy T*S EENTRO = 0.04043825
eigenvalues EBANDS = -9412.35149118
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.43862104 eV
energy without entropy = -1187.47905929 energy(sigma->0) = -1187.45210046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.1075636E-01 (-0.1655794E+00)
number of electron 775.0000766 magnetization
augmentation part 45.2837765 magnetization
Broyden mixing:
rms(total) = 0.70058E+00 rms(broyden)= 0.70007E+00
rms(prec ) = 0.76280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0068
2.2346 1.4785 0.9937 0.8021 0.8021 0.4176 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788179.37229108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.06050173
PAW double counting = 87546.72540103 -87002.61096475
entropy T*S EENTRO = -0.17666490
eigenvalues EBANDS = -9366.38158298
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.44937740 eV
energy without entropy = -1187.27271250 energy(sigma->0) = -1187.39048910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5744
total energy-change (2. order) :-0.1364754E+01 (-0.2714901E+01)
number of electron 775.0000762 magnetization
augmentation part 44.9719147 magnetization
Broyden mixing:
rms(total) = 0.87360E+00 rms(broyden)= 0.87263E+00
rms(prec ) = 0.96374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
2.2201 1.5783 1.0078 0.7618 0.7618 0.5830 0.3096 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788004.42356378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.66450248
PAW double counting = 87923.60447251 -87379.38800870
entropy T*S EENTRO = 0.02329322
eigenvalues EBANDS = -9543.60105038
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1188.81413109 eV
energy without entropy = -1188.83742430 energy(sigma->0) = -1188.82189549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1245010E+01 (-0.1608936E+01)
number of electron 775.0000766 magnetization
augmentation part 45.1574598 magnetization
Broyden mixing:
rms(total) = 0.32749E+00 rms(broyden)= 0.32611E+00
rms(prec ) = 0.33671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9394
2.0432 2.0432 1.0362 0.7918 0.7918 0.7164 0.4123 0.3098 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788164.93773166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.87922111
PAW double counting = 87839.67263775 -87295.54496507
entropy T*S EENTRO = -0.04966364
eigenvalues EBANDS = -9381.89484335
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.56912131 eV
energy without entropy = -1187.51945766 energy(sigma->0) = -1187.55256676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3048442E-01 (-0.9615479E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1377169 magnetization
Broyden mixing:
rms(total) = 0.29280E+00 rms(broyden)= 0.29273E+00
rms(prec ) = 0.30393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
2.2307 2.2307 1.0546 1.0546 0.9275 0.6071 0.6071 0.5948 0.3183 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788176.15574793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.22650213
PAW double counting = 87587.33992549 -87043.25630128
entropy T*S EENTRO = -0.04415065
eigenvalues EBANDS = -9370.95508820
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.53863689 eV
energy without entropy = -1187.49448624 energy(sigma->0) = -1187.52392000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1488804E+00 (-0.4545731E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1426634 magnetization
Broyden mixing:
rms(total) = 0.25058E+00 rms(broyden)= 0.25057E+00
rms(prec ) = 0.26171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
2.4245 2.4245 1.1828 1.1828 1.1198 0.6858 0.6858 0.7540 0.5136 0.3167
0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788184.42686755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.41359806
PAW double counting = 87422.68463094 -86878.58841542
entropy T*S EENTRO = -0.03107562
eigenvalues EBANDS = -9362.74785044
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.38975646 eV
energy without entropy = -1187.35868084 energy(sigma->0) = -1187.37939792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1901713E+00 (-0.8493941E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1284358 magnetization
Broyden mixing:
rms(total) = 0.15903E+00 rms(broyden)= 0.15897E+00
rms(prec ) = 0.17196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0347
2.4356 2.4356 1.2423 1.2423 0.9833 0.7218 0.7218 0.7321 0.7321 0.5357
0.3169 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788178.91405844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.65703452
PAW double counting = 87347.21109297 -86803.11461307
entropy T*S EENTRO = -0.05234466
eigenvalues EBANDS = -9368.29292001
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.19958513 eV
energy without entropy = -1187.14724047 energy(sigma->0) = -1187.18213691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5605408E-01 (-0.3557632E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1213426 magnetization
Broyden mixing:
rms(total) = 0.17517E+00 rms(broyden)= 0.17515E+00
rms(prec ) = 0.19083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
2.4320 2.4320 1.2461 1.2461 0.9827 0.7175 0.7175 0.7397 0.7397 0.5352
0.3169 0.3169 0.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788178.31082254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.71345596
PAW double counting = 87346.32799465 -86802.23934092
entropy T*S EENTRO = -0.01455764
eigenvalues EBANDS = -9368.92648412
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.14353104 eV
energy without entropy = -1187.12897341 energy(sigma->0) = -1187.13867850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.1262243E-02 (-0.2632518E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1224881 magnetization
Broyden mixing:
rms(total) = 0.17500E+00 rms(broyden)= 0.17500E+00
rms(prec ) = 0.19065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9072
2.4508 2.4508 1.3428 1.1259 0.9824 0.7031 0.7031 0.7691 0.7691 0.5378
0.3169 0.3169 0.1758 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788178.27860326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.71302414
PAW double counting = 87347.02739213 -86802.93866969
entropy T*S EENTRO = -0.01519970
eigenvalues EBANDS = -9368.95896048
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.14479329 eV
energy without entropy = -1187.12959359 energy(sigma->0) = -1187.13972672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) :-0.2851100E-02 (-0.3771688E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1273555 magnetization
Broyden mixing:
rms(total) = 0.17143E+00 rms(broyden)= 0.17142E+00
rms(prec ) = 0.18468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
2.5180 2.5180 1.4583 0.6284 1.0854 0.9164 0.8585 0.8585 0.6885 0.6885
0.5513 0.3168 0.3168 0.2661 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788181.22777568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.71332961
PAW double counting = 87345.46119188 -86801.37524128
entropy T*S EENTRO = -0.00854808
eigenvalues EBANDS = -9366.01682440
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.14764439 eV
energy without entropy = -1187.13909630 energy(sigma->0) = -1187.14479503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.3983051E-01 (-0.6225052E-02)
number of electron 775.0000764 magnetization
augmentation part 45.1013045 magnetization
Broyden mixing:
rms(total) = 0.26496E+00 rms(broyden)= 0.26483E+00
rms(prec ) = 0.29362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
2.5311 2.5311 1.1165 1.4320 1.1168 0.8903 0.8903 0.9237 0.6675 0.6675
0.5479 0.3166 0.3166 0.3889 0.2486 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788177.34001707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.75059284
PAW double counting = 87322.27959010 -86778.19423358
entropy T*S EENTRO = -0.05318199
eigenvalues EBANDS = -9369.93644876
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.18747490 eV
energy without entropy = -1187.13429290 energy(sigma->0) = -1187.16974756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.3723477E-01 (-0.8597839E-03)
number of electron 775.0000764 magnetization
augmentation part 45.1012286 magnetization
Broyden mixing:
rms(total) = 0.26297E+00 rms(broyden)= 0.26296E+00
rms(prec ) = 0.29110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
2.5408 2.5408 1.4015 1.4746 1.1099 0.8854 0.8854 0.9077 0.6803 0.6803
0.5531 0.4564 0.4564 0.3170 0.3170 0.2778 0.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788180.30043082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.75040453
PAW double counting = 87319.36479873 -86775.28445661
entropy T*S EENTRO = -0.07543659
eigenvalues EBANDS = -9366.98581247
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.22470967 eV
energy without entropy = -1187.14927308 energy(sigma->0) = -1187.19956414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.2733631E-01 (-0.2609739E-03)
number of electron 775.0000764 magnetization
augmentation part 45.0926851 magnetization
Broyden mixing:
rms(total) = 0.30080E+00 rms(broyden)= 0.30079E+00
rms(prec ) = 0.33240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.5450 2.5450 1.5745 1.4772 1.1119 0.8939 0.8939 0.9027 0.6796 0.6796
0.5523 0.4832 0.4832 0.3164 0.3164 0.3332 0.2440 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788179.16132136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.76051878
PAW double counting = 87317.48822361 -86773.41124619
entropy T*S EENTRO = -0.08043485
eigenvalues EBANDS = -9368.15400953
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.25204597 eV
energy without entropy = -1187.17161112 energy(sigma->0) = -1187.22523436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.9928253E-02 (-0.1052439E-03)
number of electron 775.0000764 magnetization
augmentation part 45.0942420 magnetization
Broyden mixing:
rms(total) = 0.29013E+00 rms(broyden)= 0.29013E+00
rms(prec ) = 0.32045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.7365 2.5190 2.5190 1.4816 0.8829 0.8829 1.1163 0.9018 0.9018 0.9176
0.6668 0.6668 0.5507 0.5839 0.5839 0.3171 0.3171 0.2666 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788180.94820999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.76218213
PAW double counting = 87316.80764337 -86772.73370327
entropy T*S EENTRO = -0.08304169
eigenvalues EBANDS = -9366.37306835
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.26197423 eV
energy without entropy = -1187.17893254 energy(sigma->0) = -1187.23429366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) :-0.3828239E-01 (-0.3531150E-03)
number of electron 775.0000763 magnetization
augmentation part 45.0903049 magnetization
Broyden mixing:
rms(total) = 0.31149E+00 rms(broyden)= 0.31149E+00
rms(prec ) = 0.34368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
2.5656 2.5656 1.7044 1.7044 1.6442 0.9531 0.9531 1.0094 1.0094 1.0652
0.8932 0.6847 0.6847 0.6335 0.6335 0.5508 0.3171 0.3171 0.2659 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788180.76574881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.75911326
PAW double counting = 87318.81036469 -86774.73997592
entropy T*S EENTRO = -0.08389807
eigenvalues EBANDS = -9366.58633534
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.30025662 eV
energy without entropy = -1187.21635855 energy(sigma->0) = -1187.27229060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.1759963E+00 (-0.1704915E-01)
number of electron 775.0000764 magnetization
augmentation part 45.0944778 magnetization
Broyden mixing:
rms(total) = 0.27609E+00 rms(broyden)= 0.27609E+00
rms(prec ) = 0.30511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.0554 2.0554 2.3986 2.1774 2.1774 0.9675 0.9675 1.1905 0.9837 0.9837
0.9554 0.6824 0.6824 0.5869 0.5869 0.5264 0.3171 0.3171 0.4207 0.2664
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788183.04003515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.82844232
PAW double counting = 87314.77114029 -86770.69374734
entropy T*S EENTRO = -0.03270536
eigenvalues EBANDS = -9364.26357862
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.12426029 eV
energy without entropy = -1187.09155493 energy(sigma->0) = -1187.11335851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.9351505E-01 (-0.2113023E+00)
number of electron 775.0000765 magnetization
augmentation part 45.1393897 magnetization
Broyden mixing:
rms(total) = 0.41089E+00 rms(broyden)= 0.41067E+00
rms(prec ) = 0.43695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
2.1541 2.1541 2.4562 2.1559 2.1559 0.9615 0.9615 1.1873 0.9674 0.9674
0.9620 0.6829 0.6829 0.5884 0.5884 0.4991 0.4991 0.3171 0.3171 0.2663
0.0365 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788196.15841270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.81803810
PAW double counting = 87362.76158987 -86818.66509374
entropy T*S EENTRO = -0.05444789
eigenvalues EBANDS = -9351.22567253
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.21777534 eV
energy without entropy = -1187.16332745 energy(sigma->0) = -1187.19962604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1019638E-01 (-0.1238828E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1391040 magnetization
Broyden mixing:
rms(total) = 0.39934E+00 rms(broyden)= 0.39933E+00
rms(prec ) = 0.42470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
2.1228 2.1228 2.5610 2.2895 2.2895 0.9693 0.9693 1.1946 0.9695 0.9083
0.9083 0.6852 0.6852 0.5909 0.5909 0.5180 0.3171 0.3171 0.4287 0.2664
0.0923 0.0923 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788196.54246259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.81643114
PAW double counting = 87363.00723390 -86818.91117813
entropy T*S EENTRO = -0.05339138
eigenvalues EBANDS = -9350.83043545
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.20757895 eV
energy without entropy = -1187.15418757 energy(sigma->0) = -1187.18978183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.1064129E+00 (-0.2623852E-01)
number of electron 775.0000765 magnetization
augmentation part 45.1389702 magnetization
Broyden mixing:
rms(total) = 0.18598E+00 rms(broyden)= 0.18595E+00
rms(prec ) = 0.19558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
2.1536 2.1536 2.5656 2.3008 2.3008 1.1958 0.9583 0.9583 0.9746 0.9038
0.9038 0.6852 0.6852 0.6016 0.6016 0.5284 0.3171 0.3171 0.3509 0.2670
0.1424 0.1424 0.1078 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788200.37849704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.83204003
PAW double counting = 87365.24089358 -86821.14695052
entropy T*S EENTRO = -0.04568793
eigenvalues EBANDS = -9346.90918779
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.10116610 eV
energy without entropy = -1187.05547818 energy(sigma->0) = -1187.08593680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.2750233E-01 (-0.3029191E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1368945 magnetization
Broyden mixing:
rms(total) = 0.25868E+00 rms(broyden)= 0.25868E+00
rms(prec ) = 0.27409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
2.4771 2.4771 2.8724 2.3408 2.3408 1.2017 0.8638 0.8638 1.0244 0.9227
0.9227 0.6845 0.6845 0.5342 0.5342 0.6553 0.6553 0.5377 0.3171 0.3171
0.4476 0.2659 0.1664 0.1664 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788196.21267387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.82950879
PAW double counting = 87375.04284820 -86830.93750104
entropy T*S EENTRO = -0.05596653
eigenvalues EBANDS = -9351.10110754
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.12866844 eV
energy without entropy = -1187.07270191 energy(sigma->0) = -1187.11001293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) :-0.2791631E+00 (-0.7733761E-01)
number of electron 775.0000764 magnetization
augmentation part 45.1262774 magnetization
Broyden mixing:
rms(total) = 0.55937E+00 rms(broyden)= 0.55936E+00
rms(prec ) = 0.59885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
3.1529 2.4208 2.4208 2.2988 2.2988 1.1289 1.1289 0.8679 0.8679 0.9179
0.9179 0.6872 0.6872 0.5705 0.5705 0.6852 0.6852 0.5394 0.3171 0.3171
0.3738 0.3738 0.2658 0.1593 0.1593 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788184.97943892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.84177019
PAW double counting = 87373.27200009 -86829.13015669
entropy T*S EENTRO = -0.07374027
eigenvalues EBANDS = -9362.64448947
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.40783151 eV
energy without entropy = -1187.33409123 energy(sigma->0) = -1187.38325141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1079534E+00 (-0.4654580E-02)
number of electron 775.0000764 magnetization
augmentation part 45.1352301 magnetization
Broyden mixing:
rms(total) = 0.47183E+00 rms(broyden)= 0.47183E+00
rms(prec ) = 0.50401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
2.3391 2.3391 2.9575 2.4943 2.4943 1.2523 1.2523 0.9417 0.9417 0.6218
0.6218 0.8350 0.8350 0.6929 0.6929 0.6201 0.6201 0.5774 0.5774 0.4634
0.4634 0.3171 0.3171 0.2659 0.1620 0.1620 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788192.64118062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.84850633
PAW double counting = 87364.94401691 -86820.80214329
entropy T*S EENTRO = -0.06453475
eigenvalues EBANDS = -9354.89076630
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.29987814 eV
energy without entropy = -1187.23534339 energy(sigma->0) = -1187.27836656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.2006267E-01 (-0.1261092E-02)
number of electron 775.0000764 magnetization
augmentation part 45.1410907 magnetization
Broyden mixing:
rms(total) = 0.43736E+00 rms(broyden)= 0.43736E+00
rms(prec ) = 0.46675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
2.2524 2.2524 2.9162 2.9162 2.7474 1.2516 1.2516 1.0477 1.0477 0.6348
0.6348 0.6769 0.6769 0.6394 0.6394 0.7654 0.7654 0.6720 0.6720 0.5474
0.3171 0.3171 0.3972 0.3972 0.2659 0.1622 0.1622 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788201.18735574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.83498172
PAW double counting = 87386.02965277 -86841.86261259
entropy T*S EENTRO = -0.06498106
eigenvalues EBANDS = -9346.33572415
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.27981548 eV
energy without entropy = -1187.21483442 energy(sigma->0) = -1187.25815513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.5262992E-01 (-0.2144757E-02)
number of electron 775.0000764 magnetization
augmentation part 45.1342137 magnetization
Broyden mixing:
rms(total) = 0.48930E+00 rms(broyden)= 0.48930E+00
rms(prec ) = 0.52370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
4.0486 2.3091 2.3091 2.4478 2.4478 1.4143 1.0504 1.0504 1.1306 0.6395
0.6395 0.7562 0.7562 0.8379 0.8379 0.6909 0.6909 0.6684 0.6684 0.5580
0.5580 0.4315 0.4315 0.3171 0.3171 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788205.77644290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86368501
PAW double counting = 87402.78938045 -86858.60233219
entropy T*S EENTRO = -0.06521041
eigenvalues EBANDS = -9341.84774892
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.33244540 eV
energy without entropy = -1187.26723499 energy(sigma->0) = -1187.31070859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.1777222E+00 (-0.1914127E-01)
number of electron 775.0000764 magnetization
augmentation part 45.1266393 magnetization
Broyden mixing:
rms(total) = 0.23907E+00 rms(broyden)= 0.23903E+00
rms(prec ) = 0.25479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
4.2602 2.3173 2.3173 2.4332 2.4332 1.5065 1.1560 1.1560 1.0827 0.6270
0.6270 0.7907 0.7907 0.8682 0.8682 0.6920 0.6920 0.6481 0.6481 0.5256
0.5012 0.5012 0.3171 0.3171 0.4047 0.4047 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788218.72243566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.89204418
PAW double counting = 87382.64858182 -86838.46847961
entropy T*S EENTRO = -0.06651585
eigenvalues EBANDS = -9328.74414163
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.15472319 eV
energy without entropy = -1187.08820734 energy(sigma->0) = -1187.13255124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.4601274E-02 (-0.1046475E-02)
number of electron 775.0000764 magnetization
augmentation part 45.1236435 magnetization
Broyden mixing:
rms(total) = 0.19429E+00 rms(broyden)= 0.19428E+00
rms(prec ) = 0.20647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0024
4.0900 2.3861 2.3861 2.5321 2.5321 1.3755 1.3755 1.4486 0.6244 0.6244
1.0981 0.7024 0.7024 0.8434 0.8434 0.8147 0.8147 0.6688 0.6688 0.6304
0.6304 0.5386 0.5386 0.3171 0.3171 0.4463 0.4463 0.2659 0.1621 0.1621
0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788224.77938105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.89664405
PAW double counting = 87386.50799249 -86842.30654321
entropy T*S EENTRO = -0.06344412
eigenvalues EBANDS = -9322.71161365
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.15012192 eV
energy without entropy = -1187.08667780 energy(sigma->0) = -1187.12897388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 5896
total energy-change (2. order) : 0.1915174E-01 (-0.1270890E-01)
number of electron 775.0000764 magnetization
augmentation part 45.1202482 magnetization
Broyden mixing:
rms(total) = 0.11666E+00 rms(broyden)= 0.11655E+00
rms(prec ) = 0.12109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
4.2764 2.4667 2.4667 2.5281 2.5281 1.6301 1.6301 1.4849 0.6263 0.6263
1.0887 0.7776 0.7776 0.9524 0.7904 0.7904 0.7871 0.6818 0.6818 0.7226
0.7226 0.5404 0.5082 0.5082 0.3171 0.3171 0.4334 0.4334 0.2659 0.1621
0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788238.18554562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.89324123
PAW double counting = 87390.69348781 -86846.48458360
entropy T*S EENTRO = -0.01783314
eigenvalues EBANDS = -9309.33596042
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13097018 eV
energy without entropy = -1187.11313705 energy(sigma->0) = -1187.12502580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.2687684E-01 (-0.2561579E-02)
number of electron 775.0000764 magnetization
augmentation part 45.1186939 magnetization
Broyden mixing:
rms(total) = 0.19600E+00 rms(broyden)= 0.19598E+00
rms(prec ) = 0.20703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
4.7188 2.4621 2.4621 2.6777 2.5019 1.7536 1.7536 1.5182 0.6261 0.6261
0.9762 0.9762 0.8016 0.8016 0.8305 0.8305 0.7082 0.7082 0.6755 0.6755
0.7602 0.5434 0.5085 0.5085 0.4761 0.3171 0.3171 0.4330 0.4330 0.2659
0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788247.88343538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.90479718
PAW double counting = 87390.69985241 -86846.49758201
entropy T*S EENTRO = 0.01297917
eigenvalues EBANDS = -9299.70068195
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.15784703 eV
energy without entropy = -1187.17082619 energy(sigma->0) = -1187.16217342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.2344355E-01 (-0.6963395E-03)
number of electron 775.0000764 magnetization
augmentation part 45.1251528 magnetization
Broyden mixing:
rms(total) = 0.13963E+00 rms(broyden)= 0.13963E+00
rms(prec ) = 0.14604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
4.8308 2.5064 2.5064 2.7444 2.3939 2.0771 2.0771 1.5624 0.6257 0.6257
0.8386 0.8386 0.9790 0.9790 0.8054 0.8054 0.7122 0.7122 0.6945 0.6945
0.7673 0.5731 0.5731 0.5431 0.5431 0.3171 0.3171 0.4660 0.4405 0.4405
0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788251.91791209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.91006617
PAW double counting = 87391.32830703 -86847.12585749
entropy T*S EENTRO = 0.00226890
eigenvalues EBANDS = -9295.63749957
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13440348 eV
energy without entropy = -1187.13667238 energy(sigma->0) = -1187.13515978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.5195710E-02 (-0.5550268E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1282393 magnetization
Broyden mixing:
rms(total) = 0.15348E+00 rms(broyden)= 0.15348E+00
rms(prec ) = 0.16190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
5.2363 2.5369 2.5369 2.4793 2.4793 2.2846 2.2846 1.6154 0.6257 0.6257
0.9579 0.9579 0.8301 0.8301 0.7867 0.7867 0.8847 0.8847 0.6801 0.6801
0.7111 0.7111 0.7488 0.5812 0.5812 0.5558 0.4912 0.3171 0.3171 0.4369
0.4369 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788260.35610825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.91896938
PAW double counting = 87386.97046669 -86842.77727370
entropy T*S EENTRO = 0.01169856
eigenvalues EBANDS = -9287.21357543
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13959919 eV
energy without entropy = -1187.15129775 energy(sigma->0) = -1187.14349871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.1771058E-02 (-0.3799844E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1271642 magnetization
Broyden mixing:
rms(total) = 0.15147E+00 rms(broyden)= 0.15147E+00
rms(prec ) = 0.16058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
5.4380 2.5446 2.5446 2.4535 2.4535 2.5745 2.3169 1.6913 0.6257 0.6257
1.0101 1.0101 0.9540 0.9540 0.8943 0.8943 0.7817 0.7817 0.7358 0.7358
0.6747 0.6747 0.6368 0.6368 0.5726 0.5726 0.5593 0.3171 0.3171 0.4380
0.4380 0.4546 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788266.72627071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.94108238
PAW double counting = 87382.99474423 -86838.81227127
entropy T*S EENTRO = 0.01007767
eigenvalues EBANDS = -9280.85495611
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.14137024 eV
energy without entropy = -1187.15144792 energy(sigma->0) = -1187.14472947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1442744E-01 (-0.6908900E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1288879 magnetization
Broyden mixing:
rms(total) = 0.76010E-01 rms(broyden)= 0.75992E-01
rms(prec ) = 0.79610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0812
5.5573 2.5486 2.5486 2.5220 2.5220 2.5727 2.2754 1.7241 1.0261 1.0261
0.6257 0.6257 0.9943 0.9943 0.9657 0.9657 0.7746 0.7746 0.7101 0.7101
0.6785 0.6785 0.6061 0.6061 0.5903 0.5903 0.5377 0.5377 0.5258 0.3171
0.3171 0.4386 0.4386 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788266.14460878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.94657130
PAW double counting = 87378.24461563 -86834.06700692
entropy T*S EENTRO = -0.01437510
eigenvalues EBANDS = -9281.39836250
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.12694281 eV
energy without entropy = -1187.11256771 energy(sigma->0) = -1187.12215111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.8423030E-03 (-0.2942627E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1320082 magnetization
Broyden mixing:
rms(total) = 0.45078E-01 rms(broyden)= 0.45066E-01
rms(prec ) = 0.46378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
5.6376 2.5508 2.5508 2.3973 2.3973 2.4509 2.4509 1.6982 1.2944 1.2944
0.6258 0.6258 0.9734 0.9734 0.9893 0.9893 0.7827 0.7827 0.7149 0.7149
0.6857 0.6857 0.6520 0.6520 0.6533 0.6533 0.5570 0.5379 0.5379 0.3171
0.3171 0.4708 0.4386 0.4386 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.09688962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.94800988
PAW double counting = 87374.32487750 -86830.14995994
entropy T*S EENTRO = -0.02023559
eigenvalues EBANDS = -9279.43812630
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.12610050 eV
energy without entropy = -1187.10586491 energy(sigma->0) = -1187.11935531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.1750110E-02 (-0.7418254E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1305142 magnetization
Broyden mixing:
rms(total) = 0.52908E-01 rms(broyden)= 0.52907E-01
rms(prec ) = 0.54724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
5.6921 2.5570 2.5570 2.5662 2.5662 2.3814 2.3814 1.8378 1.5957 1.5957
0.6257 0.6257 1.0400 0.9426 0.9426 0.9634 0.7872 0.7872 0.7492 0.7492
0.6816 0.6816 0.6865 0.6865 0.6445 0.6445 0.5944 0.5781 0.5467 0.5467
0.4859 0.3171 0.3171 0.4386 0.4386 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788267.35417975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.94467840
PAW double counting = 87373.61944680 -86829.44100758
entropy T*S EENTRO = -0.01761926
eigenvalues EBANDS = -9280.18539279
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.12785061 eV
energy without entropy = -1187.11023136 energy(sigma->0) = -1187.12197753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.5680940E-02 (-0.9290153E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1251514 magnetization
Broyden mixing:
rms(total) = 0.95916E-01 rms(broyden)= 0.95909E-01
rms(prec ) = 0.10136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
5.8251 2.5564 2.5564 2.7258 2.7258 2.3962 2.3962 2.0523 1.6019 1.6019
0.6257 0.6257 1.0408 1.0408 0.9790 0.9790 0.8969 0.8969 0.7748 0.7748
0.7177 0.7177 0.6837 0.6837 0.6669 0.6669 0.7053 0.6536 0.5694 0.5457
0.5457 0.4844 0.3171 0.3171 0.4385 0.4385 0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788266.16851844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.94293814
PAW double counting = 87367.71472210 -86823.53737805
entropy T*S EENTRO = -0.00857357
eigenvalues EBANDS = -9281.38294531
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13353155 eV
energy without entropy = -1187.12495799 energy(sigma->0) = -1187.13067370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.4226985E-02 (-0.1491208E-02)
number of electron 775.0000765 magnetization
augmentation part 45.1295193 magnetization
Broyden mixing:
rms(total) = 0.41632E-01 rms(broyden)= 0.41617E-01
rms(prec ) = 0.43305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
5.9812 2.5563 2.5563 2.6785 2.6785 2.4989 2.3384 2.3384 1.5841 1.5841
1.1015 1.1015 0.6257 0.6257 0.9287 0.9287 0.9358 0.9358 0.7728 0.7728
0.7049 0.7049 0.6885 0.6885 0.6548 0.6548 0.6592 0.6592 0.5594 0.5374
0.5374 0.3171 0.3171 0.4832 0.4386 0.4386 0.2659 0.1621 0.1621 0.0874
0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.48358489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95068907
PAW double counting = 87361.99826234 -86817.83379914
entropy T*S EENTRO = -0.01798187
eigenvalues EBANDS = -9279.04911364
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.12930457 eV
energy without entropy = -1187.11132269 energy(sigma->0) = -1187.12331061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.7161805E-03 (-0.1747773E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1304543 magnetization
Broyden mixing:
rms(total) = 0.27693E-01 rms(broyden)= 0.27677E-01
rms(prec ) = 0.29474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1051
6.0746 2.5558 2.5558 2.6575 2.6575 2.6827 2.0442 2.0442 1.9125 1.9125
1.1107 1.1107 0.6257 0.6257 0.9067 0.9067 0.9519 0.9519 0.7712 0.7712
0.6973 0.6973 0.6885 0.6885 0.6561 0.6561 0.6537 0.6537 0.5637 0.5428
0.5428 0.4853 0.3171 0.3171 0.4386 0.4386 0.2659 0.4338 0.4338 0.1621
0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788269.30255793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95249668
PAW double counting = 87357.15816001 -86812.99888478
entropy T*S EENTRO = -0.02099136
eigenvalues EBANDS = -9278.22446693
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13002075 eV
energy without entropy = -1187.10902939 energy(sigma->0) = -1187.12302363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.4432491E-03 (-0.3364481E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1293369 magnetization
Broyden mixing:
rms(total) = 0.30827E-01 rms(broyden)= 0.30827E-01
rms(prec ) = 0.32643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0970
5.9771 2.5556 2.5556 2.6569 2.6569 2.6847 2.2569 2.2569 1.7568 1.7568
1.1268 1.1268 0.6257 0.6257 0.8905 0.8905 0.9703 0.9703 0.7752 0.7752
0.7100 0.7100 0.6821 0.6821 0.5879 0.5879 0.6576 0.6576 0.6488 0.6488
0.5616 0.5433 0.5433 0.4840 0.3171 0.3171 0.4386 0.4386 0.2659 0.1621
0.1621 0.0874 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788269.35775963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95368548
PAW double counting = 87353.38197011 -86809.22713142
entropy T*S EENTRO = -0.01764408
eigenvalues EBANDS = -9278.16980803
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13046400 eV
energy without entropy = -1187.11281992 energy(sigma->0) = -1187.12458264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.4049191E-04 (-0.1010679E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1288157 magnetization
Broyden mixing:
rms(total) = 0.26975E-01 rms(broyden)= 0.26975E-01
rms(prec ) = 0.28750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
6.0170 3.4293 3.4293 2.5549 2.5549 2.5898 2.2414 2.2414 1.5857 1.5857
1.5907 1.5907 1.1091 1.1091 0.6257 0.6257 0.7660 0.7660 0.9281 0.9281
0.6855 0.6855 0.6773 0.6773 0.7411 0.7411 0.7340 0.6448 0.6448 0.6635
0.6635 0.5694 0.5694 0.5479 0.5479 0.3171 0.3171 0.4869 0.4385 0.4385
0.2659 0.1621 0.1621 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788269.08526307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95626400
PAW double counting = 87350.16992977 -86806.02008939
entropy T*S EENTRO = -0.01801958
eigenvalues EBANDS = -9278.43946880
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13042351 eV
energy without entropy = -1187.11240393 energy(sigma->0) = -1187.12441698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.1464291E-03 (-0.1444724E-03)
number of electron 775.0000765 magnetization
augmentation part 45.1292674 magnetization
Broyden mixing:
rms(total) = 0.18861E-01 rms(broyden)= 0.18847E-01
rms(prec ) = 0.20577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
6.0660 2.1358 2.1358 3.0660 3.0660 2.4526 2.4526 2.5850 2.5850 2.1701
0.8843 0.8843 1.2593 1.0218 1.0218 0.7750 0.7750 0.5904 0.5904 0.8412
0.8412 0.1281 0.1281 0.0898 0.7676 0.7676 0.2442 0.2442 0.6659 0.6659
0.6315 0.6315 0.5171 0.5171 0.5123 0.5123 0.3923 0.3923 0.6071 0.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.41719968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95956491
PAW double counting = 87344.81495374 -86800.67347503
entropy T*S EENTRO = -0.02577985
eigenvalues EBANDS = -9279.09485759
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13056994 eV
energy without entropy = -1187.10479009 energy(sigma->0) = -1187.12197665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1576108E-03 (-0.8392300E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1283777 magnetization
Broyden mixing:
rms(total) = 0.15543E-01 rms(broyden)= 0.15539E-01
rms(prec ) = 0.16634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
5.9953 2.1722 2.1722 3.0768 3.0768 2.7661 2.7661 2.4555 2.4555 2.2483
0.8441 0.8441 1.2819 1.0252 1.0252 0.7476 0.7476 0.6194 0.6194 0.8062
0.8062 0.8299 0.1441 0.1441 0.7144 0.7144 0.1166 0.1166 0.6215 0.6215
0.5148 0.5148 0.6569 0.6569 0.5291 0.5291 0.3887 0.3887 0.2977 0.2977
0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788269.37560403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.96032414
PAW double counting = 87346.02047964 -86801.88011141
entropy T*S EENTRO = -0.02025558
eigenvalues EBANDS = -9278.14178387
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13072755 eV
energy without entropy = -1187.11047197 energy(sigma->0) = -1187.12397569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1676526E-03 (-0.9018733E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1269802 magnetization
Broyden mixing:
rms(total) = 0.19323E-01 rms(broyden)= 0.19317E-01
rms(prec ) = 0.20586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
6.2520 3.3459 3.3459 2.2535 2.2535 2.3752 2.3752 2.5775 2.5775 2.0653
1.5384 0.7977 0.7977 1.0624 1.0624 0.6123 0.6123 0.8131 0.8131 0.8910
0.8910 0.1244 0.1244 0.6035 0.6035 0.0820 0.6673 0.6673 0.7429 0.7429
0.5035 0.5035 0.2587 0.2587 0.6415 0.6415 0.5487 0.5487 0.6323 0.3873
0.3873 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.65216650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.96152812
PAW double counting = 87344.96786068 -86800.83005009
entropy T*S EENTRO = -0.02122418
eigenvalues EBANDS = -9278.86306679
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13089520 eV
energy without entropy = -1187.10967102 energy(sigma->0) = -1187.12382047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.2560591E-04 (-0.3903923E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1280230 magnetization
Broyden mixing:
rms(total) = 0.69917E-02 rms(broyden)= 0.69876E-02
rms(prec ) = 0.74181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
6.2423 3.6341 3.6341 2.2775 2.2775 2.3608 2.3608 2.3800 2.3800 2.3004
0.8116 0.8116 1.0700 1.0700 1.2175 1.2175 0.6127 0.6127 0.9747 0.8356
0.8356 0.7176 0.7176 0.1206 0.1206 0.0835 0.7323 0.7323 0.4795 0.4795
0.2610 0.2610 0.6392 0.6392 0.7091 0.5651 0.5651 0.6085 0.6085 0.3962
0.3962 0.5138 0.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.80505069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.96167500
PAW double counting = 87344.93094139 -86800.79524123
entropy T*S EENTRO = -0.02384177
eigenvalues EBANDS = -9278.70557585
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13086959 eV
energy without entropy = -1187.10702782 energy(sigma->0) = -1187.12292234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.1899570E-03 (-0.4873207E-05)
number of electron 775.0000765 magnetization
augmentation part 45.1275742 magnetization
Broyden mixing:
rms(total) = 0.11302E-01 rms(broyden)= 0.11302E-01
rms(prec ) = 0.12074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
6.3316 4.0560 4.0560 2.2565 2.2565 2.4192 2.4192 2.5313 2.3257 2.3257
1.5989 0.8243 0.8243 1.0603 1.0603 1.1415 0.7558 0.7558 0.5882 0.5882
0.8645 0.8645 0.9006 0.9006 0.1247 0.1247 0.7560 0.7560 0.0870 0.4636
0.4636 0.2715 0.2715 0.5835 0.5835 0.6581 0.6581 0.6235 0.6235 0.5538
0.5538 0.3932 0.3932 0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.52263259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.96080515
PAW double counting = 87343.60787522 -86799.47377714
entropy T*S EENTRO = -0.02341889
eigenvalues EBANDS = -9278.98613486
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13105955 eV
energy without entropy = -1187.10764066 energy(sigma->0) = -1187.12325325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.6839016E-04 (-0.1448675E-04)
number of electron 775.0000765 magnetization
augmentation part 45.1280492 magnetization
Broyden mixing:
rms(total) = 0.52451E-02 rms(broyden)= 0.52396E-02
rms(prec ) = 0.53339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
6.3389 2.6843 2.6843 2.6415 2.2197 2.2197 1.6648 1.6648 1.1505 1.1505
1.4330 1.4330 0.4036 1.1670 1.1670 1.2717 0.1265 0.9418 0.9418 0.9890
0.9890 0.5664 0.5664 0.0732 0.0916 0.8929 0.5174 0.5174 0.7873 0.7873
0.6460 0.6460 0.5416 0.5416 0.6679 0.5964 0.3879 0.3879 0.4681 0.3675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788268.10975004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.96076248
PAW double counting = 87342.91817865 -86798.78648809
entropy T*S EENTRO = -0.02586428
eigenvalues EBANDS = -9279.39419020
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13112794 eV
energy without entropy = -1187.10526366 energy(sigma->0) = -1187.12250651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.1491982E-03 (-0.9346616E-05)
number of electron 775.0000765 magnetization
augmentation part 45.1284527 magnetization
Broyden mixing:
rms(total) = 0.11415E-01 rms(broyden)= 0.11413E-01
rms(prec ) = 0.12050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
6.7021 2.6026 2.5622 2.5622 2.1794 2.1794 1.5945 1.5945 1.2025 1.2025
1.5633 1.5633 0.4117 1.3605 1.1604 1.1604 0.9802 0.9802 1.0465 1.0465
0.1254 0.5619 0.5619 0.9986 0.0731 0.0899 0.4850 0.4850 0.7677 0.7677
0.6651 0.6651 0.5466 0.5466 0.7073 0.6448 0.6018 0.3772 0.3772 0.4879
0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788267.24219339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95811142
PAW double counting = 87342.98433933 -86798.85291993
entropy T*S EENTRO = -0.02753323
eigenvalues EBANDS = -9280.25730490
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13127714 eV
energy without entropy = -1187.10374391 energy(sigma->0) = -1187.12209939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.3628228E-04 (-0.2733001E-05)
number of electron 775.0000765 magnetization
augmentation part 45.1282538 magnetization
Broyden mixing:
rms(total) = 0.70088E-02 rms(broyden)= 0.70086E-02
rms(prec ) = 0.73324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
6.8825 2.7734 2.7734 2.5678 1.6878 1.6878 2.1045 2.1045 1.2452 1.2452
1.7169 1.4558 1.4558 1.2056 1.2056 0.3912 0.9900 0.9900 1.1373 0.9756
0.9756 0.0988 0.5622 0.5622 0.0724 0.0914 0.7694 0.7694 0.4829 0.4829
0.6656 0.6656 0.3365 0.4189 0.4189 0.5295 0.5295 0.7010 0.6179 0.6179
0.5808 0.4509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788267.34605728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95785088
PAW double counting = 87343.46113180 -86799.32900296
entropy T*S EENTRO = -0.02668442
eigenvalues EBANDS = -9280.15470244
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13124086 eV
energy without entropy = -1187.10455644 energy(sigma->0) = -1187.12234605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) :-0.3051005E-04 (-0.9443965E-06)
number of electron 775.0000765 magnetization
augmentation part 45.1283323 magnetization
Broyden mixing:
rms(total) = 0.84724E-02 rms(broyden)= 0.84724E-02
rms(prec ) = 0.89575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
7.0313 3.1306 3.1306 2.0135 2.0135 2.5420 2.1092 2.1092 2.0338 1.0577
1.0577 0.4068 1.3866 1.3866 1.1788 1.1788 0.9975 0.9975 1.0179 1.0179
1.0541 0.0979 0.5692 0.5692 0.8538 0.8538 0.0712 0.0929 0.4871 0.4871
0.6525 0.6525 0.7068 0.7068 0.5452 0.5452 0.3464 0.4127 0.4127 0.6867
0.4942 0.6358 0.5922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788267.38399487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95786642
PAW double counting = 87343.91016250 -86799.77737337
entropy T*S EENTRO = -0.02713043
eigenvalues EBANDS = -9280.11702518
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13127137 eV
energy without entropy = -1187.10414093 energy(sigma->0) = -1187.12222789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) : 0.1528259E-04 (-0.1402795E-05)
number of electron 775.0000765 magnetization
augmentation part 45.1282841 magnetization
Broyden mixing:
rms(total) = 0.54063E-02 rms(broyden)= 0.54059E-02
rms(prec ) = 0.57068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
7.1519 3.2511 3.2511 1.9473 1.9473 2.5069 2.1220 2.1220 2.1902 1.0374
1.0374 1.4725 1.4725 0.4085 1.1957 1.1957 1.0399 1.0399 0.1053 0.9122
0.9122 1.0464 1.0464 1.0572 0.6057 0.6057 0.0716 0.0928 0.4792 0.4792
0.7707 0.7707 0.6453 0.6453 0.3186 0.3186 0.5553 0.5553 0.7262 0.4289
0.5622 0.5622 0.6023 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788267.54411424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95769832
PAW double counting = 87344.47594534 -86800.34212704
entropy T*S EENTRO = -0.02650601
eigenvalues EBANDS = -9279.95837602
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13125608 eV
energy without entropy = -1187.10475008 energy(sigma->0) = -1187.12242075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.4077221E-05 (-0.5891080E-06)
number of electron 775.0000765 magnetization
augmentation part 45.1282841 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 749946.01605683
-Hartree energ DENC = -788267.69246616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.95794921
PAW double counting = 87344.73188055 -86800.59778329
entropy T*S EENTRO = -0.02607877
eigenvalues EBANDS = -9279.81098526
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.13126016 eV
energy without entropy = -1187.10518139 energy(sigma->0) = -1187.12256724
--------------------------------------------------------------------------------------------------------
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)
1 -94.6024 2 -94.5686 3 -94.4115 4 -94.8460 5 -94.3747
6 -93.4475 7 -94.1093 8 -94.0274 9 -94.4501 10 -94.6227
11 -94.5377 12 -94.5991 13 -94.5066 14 -95.1342 15 -94.4758
16 -93.3195 17 -94.1597 18 -94.0640 19 -94.5650 20 -94.6768
21 -94.7392 22 -94.5024 23 -94.4818 24 -94.5905 25 -94.1193
26 -94.1213 27 -93.3356 28 -94.0911 29 -94.4900 30 -94.5037
31 -94.6391 32 -94.7833 33 -94.6042 34 -94.6517 35 -94.1439
36 -94.0748 37 -94.2273 38 -94.4246 39 -94.7330 40 -94.5135
41 -92.6170 42 -80.3425 43 -80.2695 44 -80.2496 45 -80.3129
46 -80.1788 47 -80.2120 48 -80.2469 49 -80.2336 50 -78.6215
51 -78.4549 52 -78.4644 53 -78.6182 54 -78.8472 55 -77.0981
56 -79.1020 57 -79.1263 58 -79.0300 59 -79.0406 60 -79.5219
61 -79.2800 62 -80.2228 63 -80.3652 64 -80.4838 65 -80.2602
66 -80.3620 67 -80.3780 68 -80.3575 69 -80.5008 70 -78.6770
71 -78.6610 72 -78.5426 73 -78.6325 74 -79.3571 75 -77.9627
76 -79.4025 77 -79.4551 78 -79.0114 79 -79.0624 80 -79.0376
81 -79.9433 82 -80.1889 83 -80.2113 84 -80.2382 85 -80.2150
86 -80.1334 87 -80.2582 88 -80.2128 89 -80.0941 90 -78.7618
91 -78.8287 92 -78.6970 93 -77.4069 94 -78.5364 95 -78.5434
96 -78.4812 97 -78.6689 98 -79.1004 99 -79.2138 100 -79.0126
101 -79.0082 102 -80.2383 103 -80.3795 104 -80.2462 105 -80.2027
106 -80.3582 107 -80.4047 108 -80.4669 109 -80.2006 110 -78.9381
111 -78.8335 112 -78.7857 113 -78.6325 114 -78.6709 115 -78.5886
116 -78.6274 117 -78.6450 118 -79.4091 119 -79.3081 120 -79.0990
121 -79.0531 122 -41.5642 123 -39.2909 124 -39.2508 125 -39.4564
126 -39.5967 127 -40.4416 128 -39.9012 129 -39.8432 130 -39.6621
131 -39.6706 132 -39.5031 133 -39.5134 134 -39.3889 135 -39.3856
136 -39.2901 137 -39.2833 138 -39.2128 139 -39.2027 140 -39.1433
141 -39.1220 142 -39.0856 143 -39.0858 144 -39.0260 145 -39.0076
146 -38.9981 147 -39.0352 148 -38.9471 149 -38.9878 150 -38.9895
151 -39.0972 152 -39.0085 153 -39.1468 154 -39.2349 155 -39.4326
156 -39.7228 157 -40.1888 158 -40.2267 159 -39.1904 160 -57.1189
161 -56.7757 162 -56.7477 163 -56.3851 164 -56.2068 165 -56.0783
166 -55.9720 167 -55.8907 168 -55.8153 169 -55.7644 170 -55.7012
171 -55.6899 172 -55.6540 173 -55.7062 174 -55.7588 175 -56.0504
176 -56.3737 177 -56.7619 178 -98.4536 179 -98.6070 180 -95.1490
E-fermi : -2.3114 XC(G=0): -3.0209 alpha+bet : -2.7614
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -26.2322 2.00000
4 -26.1496 2.00000
5 -26.1273 2.00000
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383 -4.3160 2.00000
384 -2.5257 2.06209
385 -2.4659 1.96527
386 -2.4647 1.96190
387 -2.4461 1.90054
388 -2.3537 1.34949
389 -2.2222 0.32198
390 -1.8552 -0.00582
391 -1.6514 -0.00003
392 -1.6498 -0.00003
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395 -1.4546 -0.00000
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407 0.3726 -0.00000
408 0.6670 -0.00000
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416 1.6619 -0.00000
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419 1.7483 -0.00000
420 1.7822 -0.00000
421 1.8959 -0.00000
422 1.9414 -0.00000
423 1.9709 -0.00000
424 1.9951 -0.00000
425 2.0353 -0.00000
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471 3.1658 0.00000
472 3.1796 0.00000
473 3.2326 0.00000
474 3.2513 0.00000
475 3.2742 0.00000
476 3.3126 0.00000
477 3.3512 0.00000
478 3.3696 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.626 27.391 -0.001 -0.000 -0.002 -0.003 -0.000 -0.005
27.391 38.234 -0.002 -0.000 -0.003 -0.004 -0.000 -0.006
-0.001 -0.002 4.319 -0.000 -0.000 8.059 -0.001 -0.000
-0.000 -0.000 -0.000 4.315 0.000 -0.001 8.053 -0.000
-0.002 -0.003 -0.000 0.000 4.314 -0.000 -0.000 8.051
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-0.000 -0.000 -0.001 8.053 -0.000 -0.001 15.037 -0.000
-0.005 -0.006 -0.000 -0.000 8.051 -0.000 -0.000 15.035
total augmentation occupancy for first ion, spin component: 1
7.457 -3.637 0.046 -0.123 0.090 -0.019 0.050 -0.040
-3.637 1.941 -0.017 0.083 -0.043 0.009 -0.031 0.021
0.046 -0.017 4.693 0.133 0.032 -1.501 -0.051 -0.012
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0.090 -0.043 0.032 0.089 3.153 -0.012 -0.031 -0.904
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0.050 -0.031 -0.051 -1.004 -0.031 0.019 0.317 0.011
-0.040 0.021 -0.012 -0.031 -0.904 0.004 0.011 0.276
------------------------ 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 767113.50330765701.47108************ -685.14069 1695.70422 -2279.29912
Hartree774487.52871774227.06396************ -565.20923 1369.89847 -1766.55468
E(xc) -3455.56470 -3453.11221 -3451.36946 -0.11995 1.01226 -0.18508
Local ************************************ 1261.76193 -3057.09997 4069.31647
n-local -565.95261 -728.77480 -694.75300 -2.94137 1.61847 -18.46211
augment 278.85696 301.94189 283.82592 -0.33826 -0.22513 1.56078
Kinetic 13685.22196 14059.74555 13773.48325 -10.37376 -8.92845 -17.75233
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.5908347 19.5310279 -40.5066260 -2.3613371 1.9798732 -11.3760631
in kB -44.9713393 4.4906832 -9.3135101 -0.5429318 0.4552235 -2.6156481
external PRESSURE = -16.5980554 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.469E+02 -.286E+01 0.844E+02 -.185E-12 0.909E-12 -.150E-10 0.470E+02 0.287E+01 -.848E+02 -.240E-01 -.913E-01 0.328E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.92885 0.53510 14.78117 0.098055 -0.013174 0.240412
9.92952 0.51185 11.75055 0.014763 -0.031403 0.079504
1.16531 3.45225 14.56264 -0.716107 -0.003811 -1.061542
0.92349 3.46740 11.60044 0.222990 -0.081404 -0.102799
9.83303 3.45773 10.75268 -0.083583 -0.031535 -0.041036
10.43267 3.47632 15.96843 0.329948 -0.025973 0.371996
1.06310 0.50098 10.68378 0.050313 -0.012464 -0.012273
1.08495 0.51488 15.73368 0.205609 0.065464 0.032278
1.07213 0.50194 13.20395 0.046202 -0.016364 0.020006
9.89063 3.45418 13.35017 -0.068414 -0.025465 -0.014524
4.00808 0.51649 14.71247 -0.142049 -0.022070 0.083428
4.02077 0.49581 11.70627 -0.004111 0.013312 0.064960
6.80028 3.45536 14.37301 0.007522 -0.102786 -0.138366
6.83499 3.45345 11.39830 -0.090617 -0.037644 0.001917
3.89876 3.45995 10.64337 -0.015364 0.135480 0.058482
4.28504 3.44592 15.76473 -1.709816 0.052950 0.923244
6.98617 0.48643 10.67973 -0.047403 0.006772 -0.001641
6.95344 0.53135 15.72288 -0.187269 -0.042687 -0.051142
6.97710 0.49827 13.21045 -0.027529 -0.072240 -0.102815
3.97231 3.44343 13.20253 -0.073140 0.045840 -0.231633
9.96076 6.37787 14.74883 0.020018 0.077487 0.004169
9.90216 6.39957 11.74663 0.054949 0.037055 -0.052904
1.06316 9.35638 14.70761 -0.016757 -0.000064 0.063584
1.07704 9.34435 11.71089 0.084119 0.067952 0.020356
9.91634 9.35469 10.73260 -0.046644 0.023397 -0.015723
9.93581 9.36142 15.77030 -0.014071 0.122496 0.029529
0.93278 6.41427 10.60272 1.267324 -0.003221 -0.567428
1.09384 6.39199 15.69427 0.239870 -0.083932 -0.118762
1.08005 6.40233 13.15592 0.112153 0.029298 0.113023
9.92798 9.36171 13.25368 0.008408 0.003378 -0.130389
3.99029 6.38770 14.74383 -0.036159 0.018675 0.189778
4.12493 6.40824 11.80954 0.416131 -0.015015 0.277244
6.98734 9.35670 14.74716 -0.019764 0.085060 0.045408
6.97567 9.35536 11.74874 -0.042364 0.046604 -0.006377
4.02409 9.34941 10.68489 0.034003 -0.115529 0.018867
4.01822 9.36089 15.72515 0.066948 -0.065654 -0.031639
6.96737 6.41852 10.70718 -0.191497 0.008981 -0.048338
6.95671 6.37226 15.77481 -0.339211 0.087683 -0.498355
7.00410 6.41519 13.25400 -0.053710 0.040026 -0.295159
4.02066 9.36207 13.21382 -0.011185 -0.022299 -0.127723
9.57231 4.78494 19.10350 0.623095 -1.290094 -0.186033
9.98749 4.61083 14.72157 0.071982 -0.041936 0.170551
9.84037 2.26400 11.91647 0.077440 0.030674 0.133849
9.82676 4.64210 11.92474 0.071274 -0.001198 0.134539
9.96651 2.30904 14.75453 0.094621 0.254549 0.122379
1.12613 1.70400 14.50108 0.077100 -0.210637 0.130348
1.06439 5.19882 11.81262 -0.140950 0.062806 0.103626
1.06436 1.72971 11.84067 -0.016895 0.048012 0.072388
1.13111 5.20935 14.47992 0.060848 0.120517 0.048152
11.23552 0.51446 10.37641 0.028311 -0.004450 -0.019543
11.28029 0.53968 16.06494 -0.357392 0.011745 -0.364863
2.71607 0.50795 16.02621 0.036666 -0.099488 -0.157217
2.68945 0.49278 10.34387 -0.054158 0.002929 0.003101
2.29790 3.45222 10.29992 -0.090954 -0.113697 0.059785
2.85299 3.44820 16.47112 0.890492 -0.001516 -0.233817
0.26845 3.46393 15.96876 -0.675301 0.037960 0.127502
11.44061 3.46215 10.34428 -0.007170 0.028993 0.048465
11.08757 0.54729 13.22468 -0.012085 0.004259 -0.032845
2.86475 0.51251 13.18501 0.010074 -0.013885 -0.003275
2.25538 3.45672 13.21411 -0.022086 0.019608 -0.010924
11.67985 3.45731 13.16468 0.196851 -0.011547 0.280973
4.07563 4.63218 14.53224 0.156176 -0.080162 -0.051528
3.97595 2.26685 11.82130 0.025490 -0.026136 0.063369
3.96699 4.66720 11.81608 -0.063961 0.043128 -0.056416
4.08183 2.27197 14.52900 0.122592 0.067323 -0.079117
6.94440 1.71358 14.49239 0.000865 -0.065508 0.055907
6.97570 5.14666 11.82236 -0.005644 -0.017031 0.068508
6.97849 1.75856 11.80390 0.000990 0.061331 0.037161
6.95999 5.19880 14.53773 0.001275 -0.058673 -0.164505
5.35765 0.48863 10.35101 0.085191 0.002414 -0.027219
5.33119 0.54289 16.05416 0.099469 0.031671 -0.053672
8.55001 0.55718 16.08021 0.196057 -0.008147 -0.145685
8.61047 0.49454 10.36149 -0.056916 0.002416 -0.044473
8.23338 3.45439 10.28257 0.047811 0.012740 0.039268
9.60076 3.57718 17.29106 -0.400818 0.536294 0.680427
5.93178 3.44870 15.89934 0.449185 0.036334 -0.161469
5.53100 3.46321 10.22324 -0.022034 0.002883 0.027028
5.19522 0.51818 13.17107 0.062769 -0.016064 -0.023139
8.75658 0.53818 13.24572 -0.010722 -0.002945 -0.034306
8.17187 3.45616 13.37792 -0.000841 0.033525 -0.024314
5.74288 3.46014 13.04584 0.161460 0.037484 0.068561
9.92839 10.57303 14.58642 -0.023469 0.065545 -0.002759
9.90427 8.15690 11.91616 -0.008664 -0.053824 0.060303
9.91955 10.56418 11.90673 -0.002994 0.026983 0.058694
9.93006 8.14418 14.58214 -0.038894 -0.116473 0.142947
1.08077 7.59759 14.51708 -0.017970 -0.000303 0.058797
1.06029 11.11363 11.87122 0.003345 -0.073049 0.055532
1.06810 7.58630 11.84073 -0.128577 -0.057751 0.088413
1.06974 11.11057 14.53453 0.013866 0.086561 0.159528
11.11157 6.39605 10.41192 -0.395451 -0.011269 0.138544
11.29874 6.37106 16.06903 -0.275441 -0.002521 0.007482
2.70594 6.39412 16.03610 0.040060 0.095462 -0.124868
2.42144 6.41660 9.97215 -0.603735 -0.032496 0.206875
2.40175 9.35781 10.36484 -0.052736 0.096837 0.004240
2.39949 9.35583 16.04515 -0.063373 -0.021350 -0.019943
11.56793 9.35031 16.05959 0.063151 -0.053154 -0.091558
11.53676 9.35006 10.38214 -0.028246 -0.037580 -0.025640
11.08982 6.37010 13.22308 -0.064965 0.004909 -0.010004
2.88189 6.39344 13.18477 -0.016040 0.001086 -0.080167
2.23975 9.35293 13.19388 0.000131 -0.019248 0.004455
11.70727 9.35155 13.21994 -0.026431 0.007473 0.012048
4.03137 10.56142 14.53512 0.019026 0.046473 0.020039
4.01840 8.13795 11.86459 -0.063365 -0.011860 -0.071116
4.02933 10.54910 11.86592 0.019265 0.025548 0.050039
4.02678 8.14813 14.53816 0.033966 -0.021112 0.074111
6.97163 7.58908 14.60189 -0.060887 0.124804 -0.203455
6.99401 11.12054 11.88597 -0.004209 -0.036026 0.073822
6.99024 7.58622 11.91322 -0.015116 0.027988 0.078378
6.95603 11.11342 14.55421 -0.011749 0.057440 0.071982
5.32095 6.41817 10.39993 0.112001 -0.015861 0.102056
5.29071 6.36736 16.06137 0.934458 -0.064143 0.121146
8.59276 6.34803 16.07912 -0.403795 0.056871 0.308666
8.57171 6.41793 10.35632 -0.083559 -0.009934 -0.061148
8.28779 9.35743 10.40034 0.051581 -0.025567 0.002105
8.29773 9.36206 16.07738 0.021665 -0.062927 -0.069996
5.64174 9.35793 16.06826 -0.014909 -0.019770 -0.029295
5.66352 9.34118 10.38288 -0.074214 -0.006609 -0.027901
5.21750 6.38623 13.20905 0.205240 0.017787 0.009117
8.76166 6.37279 13.24954 -0.031760 0.011224 0.044049
8.13854 9.35550 13.25055 0.004984 -0.024848 -0.001458
5.80915 9.34817 13.20997 -0.004796 -0.040737 -0.017873
5.36807 5.14788 19.28020 -2.589057 0.050570 0.388349
2.43932 1.22990 40.50238 -2.314111 0.913174 -3.181824
1.57276 1.56449 39.31007 2.300835 -0.857287 3.178075
3.01634 10.87181 39.52185 -0.133155 -0.620177 -0.215455
2.66615 7.92101 38.78493 -0.164583 -0.496033 0.253267
4.19183 8.78119 39.09132 -0.140976 0.181344 -0.033076
3.69073 10.22610 37.18293 0.195384 0.581401 -0.348327
2.16525 9.37847 36.88350 -0.419455 0.342520 -0.014943
3.34410 7.28152 36.45322 -0.117287 -0.403558 0.349425
4.87063 8.12351 36.76536 0.426958 -0.297663 -0.049063
4.36291 9.61048 34.88354 0.079185 0.353243 -0.324198
2.84445 8.75642 34.56714 -0.406790 0.291008 0.074797
4.04135 6.67143 34.11872 -0.093862 -0.353630 0.332148
5.56001 7.51773 34.45195 0.384184 -0.288644 -0.069301
5.07295 9.01176 32.57510 0.092481 0.345035 -0.331723
3.55581 8.16321 32.24067 -0.381787 0.289603 0.067744
4.75233 6.07216 31.80322 -0.106750 -0.342693 0.343096
6.26884 6.91661 32.14509 0.369069 -0.289469 -0.062177
5.80647 8.39787 30.25845 0.111809 0.346409 -0.348881
4.28118 7.56606 29.92534 -0.368913 0.293438 0.054014
5.46328 5.45118 29.51935 -0.094727 -0.327352 0.348905
6.98518 6.30178 29.81551 0.383529 -0.286849 -0.060000
6.46801 7.75593 27.91028 0.092290 0.361884 -0.337964
4.94661 6.90044 27.62593 -0.346911 0.272356 0.073490
6.17054 4.79034 27.26119 -0.015968 -0.302122 0.292609
7.67850 5.69775 27.44165 0.412798 -0.243272 -0.095259
6.95317 7.10559 25.52554 -0.015783 0.358308 -0.234797
5.49014 6.13112 25.34079 -0.355793 0.198487 0.145332
6.89286 4.12288 24.99327 0.086773 -0.288438 0.200985
8.31375 5.17336 25.02185 0.438818 -0.124285 -0.139002
7.25421 6.46364 23.13277 -0.141573 0.308769 -0.046903
5.92843 5.30628 23.07532 -0.378979 0.046647 0.249186
7.58309 3.50877 22.67782 0.128781 -0.213762 -0.046621
8.84747 4.72847 22.60923 0.409787 0.117131 -0.368106
7.43300 5.87458 20.81612 -0.518693 0.970445 0.197246
6.32411 4.51976 20.84809 -1.745467 -0.103900 0.572492
7.82293 3.50167 19.23178 -1.477325 -0.225059 0.385157
8.73028 3.26942 20.76155 -1.077809 1.580534 -1.972727
2.47987 9.86373 39.57550 -0.149919 0.948137 0.644975
3.13532 8.90381 38.72972 0.334223 -0.814778 0.208934
3.18558 9.26888 37.25033 -0.326174 0.488457 0.045033
3.85246 8.24475 36.38805 0.148964 -0.371764 0.310271
3.86334 8.63907 34.94665 -0.183275 0.400191 -0.138541
4.54324 7.64229 34.06628 0.198929 -0.402766 0.188001
4.57238 8.03973 32.62772 -0.230455 0.430441 -0.146808
5.25406 7.04371 31.75248 0.286306 -0.464885 0.178290
5.29657 7.43122 30.31321 -0.303801 0.474333 -0.164619
5.96300 6.42263 29.44167 0.291341 -0.484667 0.191809
5.97178 6.78485 27.99607 -0.240599 0.443358 -0.179522
6.63556 5.77350 27.12068 0.064728 -0.381800 0.273785
6.53441 6.10408 25.67142 0.059550 0.417966 -0.196222
7.24934 5.13973 24.78015 -0.314947 -0.402432 0.491858
6.98165 5.42085 23.34740 0.416206 0.656699 -0.194437
7.78439 4.56342 22.43092 -0.798151 -0.523387 0.670250
7.31923 4.82380 21.04177 -0.497434 1.703567 0.520287
8.08172 4.13776 20.09821 5.724982 -5.421203 -2.246505
3.98439 5.14015 19.49212 2.448387 0.000895 -0.429559
9.67022 6.61285 19.98931 0.471747 1.617121 0.040538
10.79586 0.36350 19.24941 0.032354 0.044165 0.000878
-----------------------------------------------------------------------------------
total drift: 0.035808 -0.084464 -0.108847
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1187.1312601606 eV
energy without entropy= -1187.1051813938 energy(sigma->0) = -1187.12256724
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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 %