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 2025.10.12 02:13:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.73 0.75 0.72
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 N 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 F 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.130 0.361 0.880- 191 1.11
2 0.073 0.482 0.172- 89 1.31 93 1.32
3 0.438 0.403 0.175- 70 1.38 59 1.58 174 1.69 39 1.70
4 0.113 0.125 0.084- 108 1.26 60 1.37
5 0.703 0.629 0.647- 185 1.11 48 1.44
6 0.230 0.579 0.293- 145 1.05 110 1.36 208 1.37
7 0.404 0.434 0.769- 94 1.19 228 1.35
8 0.368 0.657 0.268- 71 1.38 110 1.42
9 0.049 0.889 0.335- 66 1.29 12 1.57 10 1.66
10 0.951 0.893 0.398- 52 1.30 11 1.58 9 1.66
11 0.953 0.919 0.507- 14 1.27 10 1.58 36 1.60
12 0.139 0.826 0.346- 190 1.31 13 1.53 9 1.57
13 0.179 0.812 0.445- 51 1.27 12 1.53 82 1.56
14 0.036 0.889 0.519- 11 1.27 51 1.28
15 0.660 0.019 0.599- 16 1.44 107 1.58
16 0.727 0.972 0.658- 15 1.44 22 1.50 17 1.59
17 0.738 0.002 0.765- 172 1.30 19 1.53 16 1.59
18 0.643 0.109 0.716- 19 1.25 107 1.45
19 0.687 0.093 0.790- 120 1.09 18 1.25 17 1.53
20 0.513 0.486 0.386- 212 1.48
21 0.576 0.761 0.456- 91 1.37 207 1.40 76 1.41
22 0.790 0.902 0.609- 210 1.37 209 1.38 16 1.50 36 1.69
23 0.326 0.492 0.583- 109 1.30 45 1.67
24 0.346 0.830 0.394- 113 1.06 101 1.30 82 1.59
25 0.975 0.515 0.631- 100 1.26 105 1.36
26 0.830 0.543 0.563- 223 1.37 48 1.40 105 1.42
27 0.446 0.982 0.446- 192 1.13 101 1.40
28 0.597 0.041 0.052- 102 1.25 231 1.37
29 0.407 0.802 0.753- 104 1.39 216 1.39 67 1.69 86 1.73
30 0.110 0.343 0.166- 65 1.29 89 1.32
31 0.293 0.667 0.448- 233 1.37 49 1.57 82 1.59 110 1.68
32 0.460 0.755 0.213- 80 1.36 71 1.38
33 0.268 0.508 0.997- 83 1.15 47 1.45
34 0.145 0.641 0.018- 35 1.31 213 1.36 47 1.51
35 0.106 0.596 0.089- 34 1.31 93 1.33
36 0.870 0.975 0.560- 211 1.39 43 1.46 11 1.60 22 1.69
37 0.774 0.739 0.949- 63 1.38 42 1.44 38 1.50
38 0.817 0.644 0.934- 44 1.31 37 1.50
39 0.372 0.378 0.079- 99 1.26 83 1.49 3 1.70
40 0.235 0.856 0.920- 178 1.71
41 0.615 0.095 0.221- 102 1.28 75 1.47
42 0.698 0.759 0.013- 95 1.27 37 1.44
43 0.902 0.038 0.634- 62 1.26 36 1.46
44 0.855 0.561 0.920- 138 1.07 147 1.10 38 1.31
45 0.405 0.580 0.584- 224 1.39 46 1.44 49 1.67 23 1.67
46 0.382 0.639 0.663- 67 1.35 45 1.44
47 0.217 0.588 0.961- 78 1.38 33 1.45 34 1.51
48 0.743 0.591 0.562- 26 1.40 5 1.44 77 1.54
49 0.394 0.637 0.482- 225 1.39 31 1.57 45 1.67
50 0.192 0.149 0.587- 103 1.11 199 1.33
51 0.112 0.850 0.491- 13 1.27 14 1.28
52 0.869 0.881 0.359- 10 1.30
53 0.806 0.501 0.189- 184 1.39 56 1.47 54 1.49
54 0.716 0.555 0.194- 139 1.05 55 1.38 53 1.49
55 0.677 0.584 0.277- 235 1.37 54 1.38 58 1.47
56 0.852 0.478 0.279- 57 1.25 53 1.47
57 0.798 0.517 0.337- 56 1.25 58 1.35
58 0.724 0.568 0.368- 57 1.35 55 1.47 77 1.57
59 0.531 0.347 0.151- 87 1.10 3 1.58
60 0.185 0.182 0.115- 65 1.34 4 1.37 90 1.64
61 0.986 0.002 0.029- 194 1.11 108 1.37
62 0.910 0.111 0.684- 43 1.26 79 1.44 187 1.60
63 0.825 0.818 0.973- 64 1.33 37 1.38
64 0.885 0.887 0.992- 194 1.11 63 1.33
65 0.147 0.264 0.141- 30 1.29 60 1.34
66 0.054 0.941 0.260- 159 1.07 9 1.29 222 1.37
67 0.360 0.694 0.737- 46 1.35 74 1.42 29 1.69
68 0.385 0.057 0.731- 84 1.17 219 1.37
69 0.478 0.588 0.119- 179 1.31 70 1.43 71 1.66
70 0.456 0.495 0.152- 3 1.38 69 1.43
71 0.436 0.663 0.199- 32 1.38 8 1.38 69 1.66
72 0.574 0.808 0.133- 95 1.27 80 1.43
73 0.034 0.419 0.411- 221 1.37 218 1.38 171 1.68
74 0.309 0.658 0.815- 78 1.26 67 1.42
75 0.619 0.112 0.323- 98 1.32 41 1.47 92 1.66
76 0.638 0.684 0.460- 77 1.33 21 1.41
77 0.696 0.611 0.466- 76 1.33 48 1.54 58 1.57
78 0.263 0.627 0.884- 74 1.26 47 1.38
79 0.974 0.077 0.754- 227 1.38 88 1.41 62 1.44
80 0.506 0.838 0.201- 121 1.06 32 1.36 72 1.43
81 0.313 0.050 0.119- 173 1.31 214 1.39 90 1.54
82 0.281 0.777 0.468- 234 1.38 13 1.56 24 1.59 31 1.59
83 0.309 0.445 0.027- 33 1.15 39 1.49
84 0.359 0.979 0.722- 68 1.17 86 1.44
85 0.089 0.967 0.827- 164 1.06 88 1.53 178 1.76
86 0.327 0.884 0.710- 84 1.44 198 1.64 29 1.73
87 0.595 0.305 0.136- 59 1.10 226 1.36
88 0.019 0.988 0.747- 229 1.36 79 1.41 85 1.53
89 0.059 0.403 0.216- 2 1.31 30 1.32 171 1.62
90 0.280 0.142 0.167- 81 1.54 60 1.64 195 1.71
91 0.573 0.787 0.548- 21 1.37 96 1.44
92 0.600 0.038 0.412- 217 1.37 75 1.66 192 1.68
93 0.057 0.574 0.165- 2 1.32 35 1.33 176 1.64
94 0.406 0.355 0.742- 7 1.19
95 0.636 0.783 0.073- 42 1.27 72 1.27
96 0.572 0.813 0.646- 104 1.40 91 1.44 97 1.61
97 0.658 0.776 0.710- 96 1.61 185 1.67
98 0.657 0.197 0.316- 75 1.32 220 1.36
99 0.348 0.304 0.035- 39 1.26 232 1.36
100 0.059 0.490 0.619- 25 1.26 106 1.27
101 0.391 0.903 0.425- 24 1.30 27 1.40
102 0.606 0.068 0.136- 28 1.25 41 1.28
103 0.206 0.083 0.547- 50 1.11 206 1.36
104 0.489 0.808 0.699- 29 1.39 96 1.40
105 0.885 0.543 0.646- 25 1.36 215 1.38 26 1.42
106 0.147 0.477 0.607- 100 1.27 109 1.27
107 0.601 0.110 0.623- 18 1.45 15 1.58
108 0.050 0.069 0.055- 4 1.26 61 1.37
109 0.236 0.479 0.595- 106 1.27 23 1.30
110 0.295 0.636 0.334- 6 1.36 8 1.42 31 1.68
111 0.921 0.283 0.731- 175 1.02
112 0.874 0.313 0.549- 203 1.02
113 0.351 0.805 0.323- 24 1.06
114 0.947 0.747 0.121- 197 1.03
115 0.810 0.989 0.269- 168 0.76
116 0.916 0.248 0.297- 201 1.04
117 0.069 0.241 0.325- 181 0.96
118 0.570 0.557 0.780- 183 0.96
119 0.628 0.421 0.792- 182 0.98
120 0.687 0.132 0.857- 19 1.09
121 0.501 0.903 0.238- 80 1.06
122 0.707 0.826 0.286- 154 0.76
123 0.008 0.200 0.526- 161 0.76
124 0.698 0.404 0.518- 196 1.02
125 0.620 0.288 0.830- 193 1.03
126 0.178 0.885 0.659- 198 1.00
127 0.279 0.829 0.108- 129 0.76
128 0.481 0.286 0.546- 177 0.97
129 0.301 0.847 0.154- 127 0.76
130 0.071 0.138 0.330- 181 0.95
131 0.241 0.183 0.306- 195 0.97
132 0.636 0.347 0.663- 189 1.01
133 0.945 0.807 0.781- 205 1.03
134 0.829 0.312 0.101- 204 1.01
135 0.913 0.708 0.514- 180 0.95
136 0.354 0.021 0.923- 149 0.76
137 0.933 0.714 0.847- 205 1.03
138 0.929 0.550 0.924- 44 1.07
139 0.683 0.571 0.129- 54 1.05
140 0.938 0.426 0.296- 171 1.07
141 0.059 0.689 0.607- 188 0.97
142 0.490 0.169 0.947- 200 1.00
143 0.878 0.196 0.393- 201 1.03
144 0.852 0.152 0.290- 201 1.03
145 0.170 0.554 0.328- 6 1.05
146 0.149 0.719 0.658- 188 0.96
147 0.812 0.499 0.904- 44 1.10
148 0.484 0.484 0.799- 183 1.09
149 0.393 0.051 0.901- 136 0.76
150 0.446 0.187 0.531- 177 0.96
151 0.275 0.381 0.449- 165 0.76
152 0.973 0.700 0.429- 180 0.95
153 0.235 0.263 0.659- 199 1.03
154 0.710 0.774 0.296- 122 0.76
155 0.386 0.258 0.407- 202 1.06
156 0.763 0.375 0.827- 186 1.03
157 0.882 0.346 0.007- 204 1.02
158 0.132 0.223 0.693- 199 1.03
159 0.113 0.943 0.214- 66 1.07
160 0.774 0.260 0.543- 203 1.02
161 0.989 0.168 0.488- 123 0.76
162 0.964 0.599 0.275- 176 0.96
163 0.883 0.358 0.817- 175 1.16 186 1.17
164 0.094 0.010 0.888- 85 1.06
165 0.244 0.368 0.408- 151 0.76
166 0.462 0.227 0.323- 202 1.02
167 0.118 0.819 0.834- 178 0.98
168 0.771 0.975 0.234- 115 0.76
169 0.429 0.424 0.323- 174 1.05
170 0.009 0.711 0.756- 205 1.07
171 0.994 0.378 0.307- 140 1.07 89 1.62 73 1.68
172 0.788 0.956 0.827- 17 1.30
173 0.265 0.995 0.063- 81 1.31
174 0.388 0.379 0.281- 169 1.05 3 1.69
175 0.944 0.341 0.766- 111 1.02 163 1.16
176 0.997 0.643 0.236- 162 0.96 93 1.64
177 0.424 0.251 0.534- 150 0.96 128 0.97
178 0.165 0.869 0.823- 167 0.98 40 1.71 85 1.76
179 0.520 0.611 0.040- 69 1.31
180 0.977 0.712 0.495- 135 0.95 152 0.95
181 0.114 0.190 0.326- 130 0.95 117 0.96
182 0.667 0.368 0.771- 119 0.98
183 0.553 0.507 0.822- 118 0.96 148 1.09
184 0.847 0.480 0.102- 53 1.39
185 0.671 0.659 0.712- 5 1.11 97 1.67
186 0.821 0.376 0.869- 156 1.03 163 1.17
187 0.856 0.210 0.673- 62 1.60
188 0.097 0.676 0.663- 146 0.96 141 0.97
189 0.602 0.319 0.608- 132 1.01 196 1.73
190 0.187 0.799 0.272- 12 1.31
191 0.114 0.367 0.956- 1 1.11
192 0.493 0.045 0.462- 27 1.13 92 1.68
193 0.611 0.239 0.882- 125 1.03 200 1.69
194 0.935 0.945 0.009- 61 1.11 64 1.11
195 0.303 0.166 0.283- 131 0.97 90 1.71
196 0.632 0.379 0.506- 124 1.02 212 1.40 189 1.73
197 0.911 0.718 0.177- 114 1.03 230 1.35
198 0.216 0.850 0.706- 126 1.00 86 1.64
199 0.176 0.227 0.635- 158 1.03 153 1.03 50 1.33
200 0.496 0.207 0.888- 142 1.00 193 1.69
201 0.906 0.182 0.328- 144 1.03 143 1.03 116 1.04
202 0.396 0.254 0.333- 166 1.02 155 1.06
203 0.844 0.249 0.554- 112 1.02 160 1.02
204 0.881 0.353 0.079- 134 1.01 157 1.02
205 0.983 0.753 0.812- 137 1.03 133 1.03 170 1.07
206 0.223 0.002 0.497- 103 1.36
207 0.530 0.800 0.378- 21 1.40
208 0.241 0.551 0.201- 6 1.37
209 0.743 0.854 0.539- 22 1.38
210 0.832 0.841 0.671- 22 1.37
211 0.822 0.027 0.493- 36 1.39
212 0.577 0.420 0.436- 196 1.40 20 1.48
213 0.120 0.732 0.998- 34 1.36
214 0.402 0.012 0.133- 81 1.39
215 0.859 0.588 0.728- 105 1.38
216 0.423 0.819 0.848- 29 1.39
217 0.647 0.956 0.393- 92 1.37
218 0.045 0.364 0.491- 73 1.38
219 0.415 0.148 0.743- 68 1.37
220 0.696 0.282 0.338- 98 1.36
221 0.079 0.503 0.424- 73 1.37
222 0.980 0.999 0.237- 66 1.37
223 0.867 0.509 0.481- 26 1.37
224 0.496 0.543 0.591- 45 1.39
225 0.463 0.623 0.414- 49 1.39
226 0.673 0.252 0.117- 87 1.36
227 0.001 0.135 0.827- 79 1.38
228 0.325 0.487 0.772- 7 1.35
229 0.006 0.927 0.675- 88 1.36
230 0.833 0.770 0.159- 197 1.35
231 0.574 0.015 0.963- 28 1.37
232 0.333 0.217 0.998- 99 1.36
233 0.225 0.617 0.495- 31 1.37
234 0.306 0.798 0.559- 82 1.38
235 0.594 0.633 0.276- 55 1.37
LATTYP: Found a simple cubic cell.
ALAT = 14.1950060600
Lattice vectors:
A1 = ( 14.1950060600, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 14.1950060600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 14.1950060600)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 2860.2681
direct lattice vectors reciprocal lattice vectors
14.195006060 0.000000000 0.000000000 0.070447311 0.000000000 0.000000000
0.000000000 14.195006060 0.000000000 0.000000000 0.070447311 0.000000000
0.000000000 0.000000000 14.195006060 0.000000000 0.000000000 0.070447311
length of vectors
14.195006060 14.195006060 14.195006060 0.070447311 0.070447311 0.070447311
position of ions in fractional coordinates (direct lattice)
0.130388000 0.361270000 0.879633000
0.073469000 0.482437000 0.171725000
0.437631000 0.402657000 0.175344000
0.113214000 0.124895000 0.083545000
0.702578000 0.629241000 0.646790000
0.229826000 0.579182000 0.292543000
0.404440000 0.434165000 0.769076000
0.368059000 0.656799000 0.268342000
0.048821300 0.889460000 0.334518000
0.951021000 0.892749000 0.398227000
0.952677000 0.919427000 0.506530000
0.138596000 0.825746000 0.345753000
0.179170000 0.812005000 0.444866000
0.035515200 0.888765000 0.519207000
0.659844000 0.019294800 0.598603000
0.727270000 0.971806000 0.657638000
0.737663000 0.001680000 0.765200000
0.642852000 0.109302000 0.716320000
0.686971000 0.093035600 0.790365000
0.513229000 0.486277000 0.385812000
0.575805000 0.761261000 0.455757000
0.790218000 0.902038000 0.609178000
0.326167000 0.492256000 0.583017000
0.345709000 0.829658000 0.393574000
0.974775000 0.514653000 0.631013000
0.829844000 0.543066000 0.562737000
0.446375000 0.981979000 0.446205000
0.597147000 0.040705500 0.052441300
0.407107000 0.802374000 0.752773000
0.109822000 0.343194000 0.165504000
0.292888000 0.667021000 0.448304000
0.459898000 0.755365000 0.213484000
0.268064000 0.507628000 0.997103820
0.144547000 0.641083000 0.017898900
0.106056000 0.596152000 0.088729200
0.870148000 0.974561000 0.559731000
0.774045000 0.738833000 0.949063000
0.817356000 0.644058000 0.933523000
0.371694000 0.377829000 0.078716700
0.235230000 0.856148000 0.919816000
0.614878000 0.095301400 0.221366000
0.698118000 0.758547000 0.013401700
0.902294000 0.038269600 0.633577000
0.855143000 0.561161000 0.919923000
0.405080000 0.579891000 0.584200000
0.381884000 0.638778000 0.663068000
0.217230000 0.588398000 0.960673000
0.743283000 0.590705000 0.561826000
0.393621000 0.636878000 0.481927000
0.192265000 0.148517000 0.587168000
0.112207000 0.850206000 0.490890000
0.869310000 0.881200000 0.358735000
0.806283000 0.500739000 0.188553000
0.716427000 0.554511000 0.193586000
0.677201000 0.583636000 0.277493000
0.851587000 0.477914000 0.278746000
0.798362000 0.517380000 0.336889000
0.724133000 0.567676000 0.368048000
0.531176000 0.346847000 0.151236000
0.185043000 0.181552000 0.114964000
0.985595000 0.001910000 0.028608400
0.909868000 0.111346000 0.683750000
0.824941000 0.817872000 0.973079000
0.884946000 0.887115000 0.992395000
0.146573000 0.264008000 0.140669000
0.053703400 0.941464000 0.260362000
0.360173000 0.693921000 0.737010000
0.384727000 0.057010200 0.731345000
0.478482000 0.587851000 0.119050000
0.456398000 0.494852000 0.151853000
0.435825000 0.662579000 0.198619000
0.573921000 0.807649000 0.133254000
0.033945500 0.418501000 0.411049000
0.308629000 0.658135000 0.814764000
0.618963000 0.112367000 0.323378000
0.637731000 0.684080000 0.460458000
0.696331000 0.611338000 0.465935000
0.263243000 0.626861000 0.884025000
0.974273000 0.076504800 0.753750000
0.505966000 0.838158000 0.201012000
0.313066000 0.050435600 0.119013000
0.280513000 0.776971000 0.467800000
0.309209000 0.444795000 0.026991600
0.358784000 0.979418000 0.721868000
0.089331100 0.967419000 0.826732000
0.326786000 0.883810000 0.710204000
0.594926000 0.305177000 0.135543000
0.018977600 0.987992000 0.747344000
0.059150000 0.402726000 0.216190000
0.280297000 0.141925000 0.167279000
0.573145000 0.787268000 0.548341000
0.600259000 0.038191800 0.412223000
0.057452800 0.573721000 0.165379000
0.406185000 0.354917000 0.742130000
0.635905000 0.782901000 0.073201100
0.571913000 0.812876000 0.646188000
0.658391000 0.775791000 0.709580000
0.656640000 0.197198000 0.315800000
0.348162000 0.304041000 0.034870900
0.059471500 0.489799000 0.619202000
0.391486000 0.902675000 0.424565000
0.605917000 0.067717200 0.136028000
0.206219000 0.082752600 0.546546000
0.488825000 0.807599000 0.699463000
0.884822000 0.542900000 0.646361000
0.147316000 0.477375000 0.607174000
0.601018000 0.110336000 0.623079000
0.050197000 0.068642500 0.055461900
0.236194000 0.478533000 0.594741000
0.294989000 0.636051000 0.333811000
0.921487000 0.282664000 0.730635000
0.874059000 0.313381000 0.548778000
0.350606000 0.805148000 0.323263000
0.946620000 0.746926000 0.120844000
0.809511000 0.989323000 0.268859000
0.916233000 0.247703000 0.297190000
0.068801400 0.241067000 0.324715000
0.570437000 0.557044000 0.780351000
0.627927000 0.421009000 0.791567000
0.686649000 0.131633000 0.856652000
0.500576000 0.902815000 0.238176000
0.707351000 0.826000000 0.285914000
0.007524790 0.200486000 0.525858000
0.698417000 0.403657000 0.517689000
0.620075000 0.288254000 0.829768000
0.178374000 0.885364000 0.659129000
0.279154000 0.829462000 0.108103000
0.480731000 0.286214000 0.546336000
0.300785000 0.847316000 0.153573000
0.071077300 0.138267000 0.329700000
0.240827000 0.182737000 0.306109000
0.636412000 0.347279000 0.663492000
0.944773000 0.806719000 0.781492000
0.828636000 0.311660000 0.101164000
0.913163000 0.707643000 0.514081000
0.354158000 0.020933300 0.922558000
0.933136000 0.713920000 0.846607000
0.929319000 0.549950000 0.923789000
0.682984000 0.570710000 0.129458000
0.937958000 0.426134000 0.295685000
0.059277500 0.688672000 0.606978000
0.489935000 0.168542000 0.946500000
0.877708000 0.195665000 0.392904000
0.852246000 0.151738000 0.290051000
0.170171000 0.554471000 0.328156000
0.148647000 0.719333000 0.658252000
0.811891000 0.498813000 0.904412000
0.483639000 0.483564000 0.799156000
0.393165000 0.050547800 0.901448000
0.446096000 0.186903000 0.531240000
0.275471000 0.381462000 0.448972000
0.973461000 0.699988000 0.429221000
0.235172000 0.262532000 0.658976000
0.710309000 0.773743000 0.296286000
0.386252000 0.257569000 0.406981000
0.762826000 0.374571000 0.826976000
0.882420000 0.346077000 0.006845650
0.132095000 0.222919000 0.692577000
0.113022000 0.942570000 0.214193000
0.774316000 0.260408000 0.542845000
0.988556000 0.168075000 0.487879000
0.964159000 0.598650000 0.274734000
0.882931000 0.358220000 0.817134000
0.094321400 0.009874660 0.888050000
0.244402000 0.367943000 0.407657000
0.462135000 0.227200000 0.322959000
0.117862000 0.818849000 0.833583000
0.771219000 0.975455000 0.234324000
0.428805000 0.423954000 0.322750000
0.009327520 0.711178000 0.756061000
0.994422000 0.377986000 0.307218000
0.788188000 0.956253000 0.827037000
0.265125000 0.995107000 0.063320500
0.387504000 0.379415000 0.280873000
0.943942000 0.341036000 0.765735000
0.997057000 0.643110000 0.235806000
0.423752000 0.250633000 0.533876000
0.164511000 0.869092000 0.823131000
0.520363000 0.610811000 0.039791600
0.977160000 0.712156000 0.495074000
0.113561000 0.190257000 0.325677000
0.666503000 0.367908000 0.770630000
0.553403000 0.506898000 0.822010000
0.846670000 0.479707000 0.102138000
0.671431000 0.658732000 0.711828000
0.821350000 0.375736000 0.869276000
0.856017000 0.210086000 0.672792000
0.096534700 0.676306000 0.662871000
0.602480000 0.318865000 0.608138000
0.187350000 0.799403000 0.272160000
0.114369000 0.366820000 0.955789000
0.492807000 0.044557000 0.461769000
0.610802000 0.239165000 0.882305000
0.934944000 0.945314000 0.009214200
0.302968000 0.165557000 0.283463000
0.632351000 0.378819000 0.505968000
0.910955000 0.718421000 0.177296000
0.216460000 0.849808000 0.706434000
0.176245000 0.227463000 0.635377000
0.496213000 0.206940000 0.887809000
0.906473000 0.182011000 0.327564000
0.395766000 0.253582000 0.333116000
0.844187000 0.248596000 0.553915000
0.881458000 0.353441000 0.078614200
0.983147000 0.753391000 0.812324000
0.223370000 0.002324560 0.496811000
0.529783000 0.799560000 0.377693000
0.241193000 0.551221000 0.200993000
0.742788000 0.853911000 0.539351000
0.832488000 0.840970000 0.671037000
0.822208000 0.027042500 0.492547000
0.576640000 0.419974000 0.436010000
0.120351000 0.731807000 0.997965000
0.401771000 0.012381300 0.133418000
0.859073000 0.588004000 0.728201000
0.422987000 0.819175000 0.847787000
0.646949000 0.955883000 0.393086000
0.045184500 0.364427000 0.490735000
0.415206000 0.148009000 0.743220000
0.696245000 0.281793000 0.338393000
0.079301000 0.502809000 0.423722000
0.979998000 0.999449000 0.237358000
0.866764000 0.508606000 0.480812000
0.495505000 0.543332000 0.590712000
0.462848000 0.623303000 0.413851000
0.672862000 0.252221000 0.116682000
0.000651780 0.135298000 0.826782000
0.325039000 0.487025000 0.771642000
0.005528300 0.927089000 0.674904000
0.833177000 0.770055000 0.159461000
0.574048000 0.014921700 0.962698000
0.332683000 0.217028000 0.997676240
0.225055000 0.616931000 0.494754000
0.306188000 0.798461000 0.559172000
0.594121000 0.633167000 0.275669000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 8 8 8
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.008805914 0.000000000 0.000000000 0.125000000 0.000000000 0.000000000
0.000000000 0.008805914 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 0.008805914 0.000000000 0.000000000 0.125000000
Length of vectors
0.008805914 0.008805914 0.008805914
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 260 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.125000 0.000000 0.000000 2.000000
0.000000 0.125000 0.000000 2.000000
0.000000 0.000000 0.125000 2.000000
0.250000 0.000000 0.000000 2.000000
0.000000 0.250000 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.375000 0.000000 0.000000 2.000000
0.000000 0.375000 0.000000 2.000000
0.000000 0.000000 0.375000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.125000 0.125000 0.000000 2.000000
0.000000 0.125000 0.125000 2.000000
0.125000 0.000000 0.125000 2.000000
-0.125000 0.125000 0.000000 2.000000
-0.125000 0.000000 0.125000 2.000000
0.000000 -0.125000 0.125000 2.000000
0.250000 0.125000 0.000000 2.000000
0.000000 0.250000 0.125000 2.000000
0.125000 0.000000 0.250000 2.000000
-0.125000 0.250000 0.000000 2.000000
-0.250000 0.000000 0.125000 2.000000
0.000000 0.125000 0.250000 2.000000
0.000000 -0.250000 0.125000 2.000000
-0.125000 0.000000 0.250000 2.000000
0.250000 0.000000 0.125000 2.000000
0.000000 -0.125000 0.250000 2.000000
0.250000 -0.125000 0.000000 2.000000
0.125000 0.250000 0.000000 2.000000
0.375000 0.125000 0.000000 2.000000
0.000000 0.375000 0.125000 2.000000
0.125000 0.000000 0.375000 2.000000
-0.125000 0.375000 0.000000 2.000000
-0.375000 0.000000 0.125000 2.000000
0.000000 0.125000 0.375000 2.000000
0.000000 -0.375000 0.125000 2.000000
-0.125000 0.000000 0.375000 2.000000
0.375000 0.000000 0.125000 2.000000
0.000000 -0.125000 0.375000 2.000000
0.375000 -0.125000 0.000000 2.000000
0.125000 0.375000 0.000000 2.000000
0.500000 0.125000 0.000000 2.000000
0.000000 0.500000 0.125000 2.000000
0.125000 0.000000 0.500000 2.000000
-0.125000 0.500000 0.000000 2.000000
0.500000 0.000000 0.125000 2.000000
0.000000 0.125000 0.500000 2.000000
0.250000 0.250000 0.000000 2.000000
0.000000 0.250000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.250000 0.000000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.000000 -0.250000 0.250000 2.000000
0.375000 0.250000 0.000000 2.000000
0.000000 0.375000 0.250000 2.000000
0.250000 0.000000 0.375000 2.000000
-0.250000 0.375000 0.000000 2.000000
-0.375000 0.000000 0.250000 2.000000
0.000000 0.250000 0.375000 2.000000
0.000000 -0.375000 0.250000 2.000000
-0.250000 0.000000 0.375000 2.000000
0.375000 0.000000 0.250000 2.000000
0.000000 -0.250000 0.375000 2.000000
0.375000 -0.250000 0.000000 2.000000
0.250000 0.375000 0.000000 2.000000
0.500000 0.250000 0.000000 2.000000
0.000000 0.500000 0.250000 2.000000
0.250000 0.000000 0.500000 2.000000
-0.250000 0.500000 0.000000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.250000 0.500000 2.000000
0.375000 0.375000 0.000000 2.000000
0.000000 0.375000 0.375000 2.000000
0.375000 0.000000 0.375000 2.000000
-0.375000 0.375000 0.000000 2.000000
-0.375000 0.000000 0.375000 2.000000
0.000000 -0.375000 0.375000 2.000000
0.500000 0.375000 0.000000 2.000000
0.000000 0.500000 0.375000 2.000000
0.375000 0.000000 0.500000 2.000000
-0.375000 0.500000 0.000000 2.000000
0.500000 0.000000 0.375000 2.000000
0.000000 0.375000 0.500000 2.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.125000 0.125000 0.125000 2.000000
-0.125000 0.125000 0.125000 2.000000
-0.125000 -0.125000 0.125000 2.000000
0.125000 -0.125000 0.125000 2.000000
0.250000 0.125000 0.125000 2.000000
0.125000 0.250000 0.125000 2.000000
0.125000 0.125000 0.250000 2.000000
-0.125000 0.250000 0.125000 2.000000
-0.250000 0.125000 0.125000 2.000000
-0.125000 0.125000 0.250000 2.000000
-0.250000 -0.125000 0.125000 2.000000
-0.125000 -0.250000 0.125000 2.000000
-0.125000 -0.125000 0.250000 2.000000
0.125000 -0.250000 0.125000 2.000000
0.250000 -0.125000 0.125000 2.000000
0.125000 -0.125000 0.250000 2.000000
0.375000 0.125000 0.125000 2.000000
0.125000 0.375000 0.125000 2.000000
0.125000 0.125000 0.375000 2.000000
-0.125000 0.375000 0.125000 2.000000
-0.375000 0.125000 0.125000 2.000000
-0.125000 0.125000 0.375000 2.000000
-0.375000 -0.125000 0.125000 2.000000
-0.125000 -0.375000 0.125000 2.000000
-0.125000 -0.125000 0.375000 2.000000
0.125000 -0.375000 0.125000 2.000000
0.375000 -0.125000 0.125000 2.000000
0.125000 -0.125000 0.375000 2.000000
0.500000 0.125000 0.125000 2.000000
0.125000 0.500000 0.125000 2.000000
0.125000 0.125000 0.500000 2.000000
-0.125000 0.500000 0.125000 2.000000
-0.125000 0.125000 0.500000 2.000000
0.500000 -0.125000 0.125000 2.000000
0.250000 0.250000 0.125000 2.000000
0.125000 0.250000 0.250000 2.000000
0.250000 0.125000 0.250000 2.000000
-0.250000 0.250000 0.125000 2.000000
-0.250000 0.125000 0.250000 2.000000
-0.125000 0.250000 0.250000 2.000000
-0.250000 -0.250000 0.125000 2.000000
-0.125000 -0.250000 0.250000 2.000000
-0.250000 -0.125000 0.250000 2.000000
0.250000 -0.250000 0.125000 2.000000
0.250000 -0.125000 0.250000 2.000000
0.125000 -0.250000 0.250000 2.000000
0.375000 0.250000 0.125000 2.000000
0.125000 0.375000 0.250000 2.000000
0.250000 0.125000 0.375000 2.000000
-0.250000 0.375000 0.125000 2.000000
-0.375000 0.125000 0.250000 2.000000
-0.125000 0.250000 0.375000 2.000000
-0.375000 -0.250000 0.125000 2.000000
-0.125000 -0.375000 0.250000 2.000000
-0.250000 -0.125000 0.375000 2.000000
0.250000 -0.375000 0.125000 2.000000
0.375000 -0.125000 0.250000 2.000000
0.125000 -0.250000 0.375000 2.000000
0.125000 -0.375000 -0.250000 2.000000
0.250000 -0.125000 -0.375000 2.000000
0.375000 -0.250000 -0.125000 2.000000
0.125000 0.250000 -0.375000 2.000000
0.250000 0.375000 -0.125000 2.000000
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--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 260 k-points in BZ NKDIM = 260 number of bands NBANDS= 573
number of dos NEDOS = 301 number of ions NIONS = 235
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2300 max aug-charges IRDMAX= 1755
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 60 25 10 30
NGX,Y,Z is equivalent to a cutoff of 8.20, 8.20, 8.20 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.40, 16.40, 16.40 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. 23.15 23.15 23.15*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= -0.460E-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 = 12.01 1.00 16.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 910.0000 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 = 0.44E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.17 82.14
Fermi-wavevector in a.u.,A,eV,Ry = 1.117600 2.111958 16.994081 1.249030
Thomas-Fermi vector in A = 2.254224
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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 118
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 : 2860.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 0.000000000 14.195006060 0.000000000 0.000000000 0.070447311
length of vectors
14.195006060 14.195006060 14.195006060 0.070447311 0.070447311 0.070447311
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position of ions in fractional coordinates (direct lattice)
0.13038800 0.36127000 0.87963300
0.07346900 0.48243700 0.17172500
0.43763100 0.40265700 0.17534400
0.11321400 0.12489500 0.08354500
0.70257800 0.62924100 0.64679000
0.22982600 0.57918200 0.29254300
0.40444000 0.43416500 0.76907600
0.36805900 0.65679900 0.26834200
0.04882130 0.88946000 0.33451800
0.95102100 0.89274900 0.39822700
0.95267700 0.91942700 0.50653000
0.13859600 0.82574600 0.34575300
0.17917000 0.81200500 0.44486600
0.03551520 0.88876500 0.51920700
0.65984400 0.01929480 0.59860300
0.72727000 0.97180600 0.65763800
0.73766300 0.00168000 0.76520000
0.64285200 0.10930200 0.71632000
0.68697100 0.09303560 0.79036500
0.51322900 0.48627700 0.38581200
0.57580500 0.76126100 0.45575700
0.79021800 0.90203800 0.60917800
0.32616700 0.49225600 0.58301700
0.34570900 0.82965800 0.39357400
0.97477500 0.51465300 0.63101300
0.82984400 0.54306600 0.56273700
0.44637500 0.98197900 0.44620500
0.59714700 0.04070550 0.05244130
0.40710700 0.80237400 0.75277300
0.10982200 0.34319400 0.16550400
0.29288800 0.66702100 0.44830400
0.45989800 0.75536500 0.21348400
0.26806400 0.50762800 0.99710382
0.14454700 0.64108300 0.01789890
0.10605600 0.59615200 0.08872920
0.87014800 0.97456100 0.55973100
0.77404500 0.73883300 0.94906300
0.81735600 0.64405800 0.93352300
0.37169400 0.37782900 0.07871670
0.23523000 0.85614800 0.91981600
0.61487800 0.09530140 0.22136600
0.69811800 0.75854700 0.01340170
0.90229400 0.03826960 0.63357700
0.85514300 0.56116100 0.91992300
0.40508000 0.57989100 0.58420000
0.38188400 0.63877800 0.66306800
0.21723000 0.58839800 0.96067300
0.74328300 0.59070500 0.56182600
0.39362100 0.63687800 0.48192700
0.19226500 0.14851700 0.58716800
0.11220700 0.85020600 0.49089000
0.86931000 0.88120000 0.35873500
0.80628300 0.50073900 0.18855300
0.71642700 0.55451100 0.19358600
0.67720100 0.58363600 0.27749300
0.85158700 0.47791400 0.27874600
0.79836200 0.51738000 0.33688900
0.72413300 0.56767600 0.36804800
0.53117600 0.34684700 0.15123600
0.18504300 0.18155200 0.11496400
0.98559500 0.00191000 0.02860840
0.90986800 0.11134600 0.68375000
0.82494100 0.81787200 0.97307900
0.88494600 0.88711500 0.99239500
0.14657300 0.26400800 0.14066900
0.05370340 0.94146400 0.26036200
0.36017300 0.69392100 0.73701000
0.38472700 0.05701020 0.73134500
0.47848200 0.58785100 0.11905000
0.45639800 0.49485200 0.15185300
0.43582500 0.66257900 0.19861900
0.57392100 0.80764900 0.13325400
0.03394550 0.41850100 0.41104900
0.30862900 0.65813500 0.81476400
0.61896300 0.11236700 0.32337800
0.63773100 0.68408000 0.46045800
0.69633100 0.61133800 0.46593500
0.26324300 0.62686100 0.88402500
0.97427300 0.07650480 0.75375000
0.50596600 0.83815800 0.20101200
0.31306600 0.05043560 0.11901300
0.28051300 0.77697100 0.46780000
0.30920900 0.44479500 0.02699160
0.35878400 0.97941800 0.72186800
0.08933110 0.96741900 0.82673200
0.32678600 0.88381000 0.71020400
0.59492600 0.30517700 0.13554300
0.01897760 0.98799200 0.74734400
0.05915000 0.40272600 0.21619000
0.28029700 0.14192500 0.16727900
0.57314500 0.78726800 0.54834100
0.60025900 0.03819180 0.41222300
0.05745280 0.57372100 0.16537900
0.40618500 0.35491700 0.74213000
0.63590500 0.78290100 0.07320110
0.57191300 0.81287600 0.64618800
0.65839100 0.77579100 0.70958000
0.65664000 0.19719800 0.31580000
0.34816200 0.30404100 0.03487090
0.05947150 0.48979900 0.61920200
0.39148600 0.90267500 0.42456500
0.60591700 0.06771720 0.13602800
0.20621900 0.08275260 0.54654600
0.48882500 0.80759900 0.69946300
0.88482200 0.54290000 0.64636100
0.14731600 0.47737500 0.60717400
0.60101800 0.11033600 0.62307900
0.05019700 0.06864250 0.05546190
0.23619400 0.47853300 0.59474100
0.29498900 0.63605100 0.33381100
0.92148700 0.28266400 0.73063500
0.87405900 0.31338100 0.54877800
0.35060600 0.80514800 0.32326300
0.94662000 0.74692600 0.12084400
0.80951100 0.98932300 0.26885900
0.91623300 0.24770300 0.29719000
0.06880140 0.24106700 0.32471500
0.57043700 0.55704400 0.78035100
0.62792700 0.42100900 0.79156700
0.68664900 0.13163300 0.85665200
0.50057600 0.90281500 0.23817600
0.70735100 0.82600000 0.28591400
0.00752479 0.20048600 0.52585800
0.69841700 0.40365700 0.51768900
0.62007500 0.28825400 0.82976800
0.17837400 0.88536400 0.65912900
0.27915400 0.82946200 0.10810300
0.48073100 0.28621400 0.54633600
0.30078500 0.84731600 0.15357300
0.07107730 0.13826700 0.32970000
0.24082700 0.18273700 0.30610900
0.63641200 0.34727900 0.66349200
0.94477300 0.80671900 0.78149200
0.82863600 0.31166000 0.10116400
0.91316300 0.70764300 0.51408100
0.35415800 0.02093330 0.92255800
0.93313600 0.71392000 0.84660700
0.92931900 0.54995000 0.92378900
0.68298400 0.57071000 0.12945800
0.93795800 0.42613400 0.29568500
0.05927750 0.68867200 0.60697800
0.48993500 0.16854200 0.94650000
0.87770800 0.19566500 0.39290400
0.85224600 0.15173800 0.29005100
0.17017100 0.55447100 0.32815600
0.14864700 0.71933300 0.65825200
0.81189100 0.49881300 0.90441200
0.48363900 0.48356400 0.79915600
0.39316500 0.05054780 0.90144800
0.44609600 0.18690300 0.53124000
0.27547100 0.38146200 0.44897200
0.97346100 0.69998800 0.42922100
0.23517200 0.26253200 0.65897600
0.71030900 0.77374300 0.29628600
0.38625200 0.25756900 0.40698100
0.76282600 0.37457100 0.82697600
0.88242000 0.34607700 0.00684565
0.13209500 0.22291900 0.69257700
0.11302200 0.94257000 0.21419300
0.77431600 0.26040800 0.54284500
0.98855600 0.16807500 0.48787900
0.96415900 0.59865000 0.27473400
0.88293100 0.35822000 0.81713400
0.09432140 0.00987466 0.88805000
0.24440200 0.36794300 0.40765700
0.46213500 0.22720000 0.32295900
0.11786200 0.81884900 0.83358300
0.77121900 0.97545500 0.23432400
0.42880500 0.42395400 0.32275000
0.00932752 0.71117800 0.75606100
0.99442200 0.37798600 0.30721800
0.78818800 0.95625300 0.82703700
0.26512500 0.99510700 0.06332050
0.38750400 0.37941500 0.28087300
0.94394200 0.34103600 0.76573500
0.99705700 0.64311000 0.23580600
0.42375200 0.25063300 0.53387600
0.16451100 0.86909200 0.82313100
0.52036300 0.61081100 0.03979160
0.97716000 0.71215600 0.49507400
0.11356100 0.19025700 0.32567700
0.66650300 0.36790800 0.77063000
0.55340300 0.50689800 0.82201000
0.84667000 0.47970700 0.10213800
0.67143100 0.65873200 0.71182800
0.82135000 0.37573600 0.86927600
0.85601700 0.21008600 0.67279200
0.09653470 0.67630600 0.66287100
0.60248000 0.31886500 0.60813800
0.18735000 0.79940300 0.27216000
0.11436900 0.36682000 0.95578900
0.49280700 0.04455700 0.46176900
0.61080200 0.23916500 0.88230500
0.93494400 0.94531400 0.00921420
0.30296800 0.16555700 0.28346300
0.63235100 0.37881900 0.50596800
0.91095500 0.71842100 0.17729600
0.21646000 0.84980800 0.70643400
0.17624500 0.22746300 0.63537700
0.49621300 0.20694000 0.88780900
0.90647300 0.18201100 0.32756400
0.39576600 0.25358200 0.33311600
0.84418700 0.24859600 0.55391500
0.88145800 0.35344100 0.07861420
0.98314700 0.75339100 0.81232400
0.22337000 0.00232456 0.49681100
0.52978300 0.79956000 0.37769300
0.24119300 0.55122100 0.20099300
0.74278800 0.85391100 0.53935100
0.83248800 0.84097000 0.67103700
0.82220800 0.02704250 0.49254700
0.57664000 0.41997400 0.43601000
0.12035100 0.73180700 0.99796500
0.40177100 0.01238130 0.13341800
0.85907300 0.58800400 0.72820100
0.42298700 0.81917500 0.84778700
0.64694900 0.95588300 0.39308600
0.04518450 0.36442700 0.49073500
0.41520600 0.14800900 0.74322000
0.69624500 0.28179300 0.33839300
0.07930100 0.50280900 0.42372200
0.97999800 0.99944900 0.23735800
0.86676400 0.50860600 0.48081200
0.49550500 0.54333200 0.59071200
0.46284800 0.62330300 0.41385100
0.67286200 0.25222100 0.11668200
0.00065178 0.13529800 0.82678200
0.32503900 0.48702500 0.77164200
0.00552830 0.92708900 0.67490400
0.83317700 0.77005500 0.15946100
0.57404800 0.01492170 0.96269800
0.33268300 0.21702800 0.99767624
0.22505500 0.61693100 0.49475400
0.30618800 0.79846100 0.55917200
0.59412100 0.63316700 0.27566900
position of ions in cartesian coordinates (Angst):
1.85085845 5.12822984 12.48639577
1.04289290 6.84819614 2.43763742
6.21217470 5.71571856 2.48900914
1.60707342 1.77288528 1.18592178
9.97309897 8.93207981 9.18118797
3.26238146 8.22149200 4.15264966
5.74102825 6.16297481 10.91703848
5.22459974 9.32326579 3.80911632
0.69301865 12.62589009 4.74848504
13.49974886 12.67257747 5.65283468
13.52325579 13.05127184 7.19019642
1.96737106 11.72146947 4.90796593
2.54331924 11.52641590 6.31487557
0.50413848 12.61602456 7.37014651
9.36648958 0.27388980 8.49717321
10.32360206 13.79479206 9.33517540
10.47113076 0.02384761 10.86201864
9.12528804 1.55154255 10.16816674
9.75155751 1.32064091 11.21923596
7.28528877 6.90270496 5.47660368
8.17355546 10.80610451 6.46947338
11.21714930 12.80443488 8.64728540
4.62994254 6.98757690 8.27592985
4.90734135 11.77700034 5.58678532
13.83693703 7.30550245 8.95723336
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--------------------------------------------------------------------------------------------------------
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k-point ** : 0.1250 0.5000 0.3750 plane waves: 51938
k-point ** : 0.3750 0.1250 0.5000 plane waves: 51938
k-point ** : -0.3750 0.5000 0.1250 plane waves: 51938
k-point ** : 0.5000 0.1250 0.3750 plane waves: 51938
k-point ** : -0.1250 0.3750 0.5000 plane waves: 51938
k-point ** : 0.5000-0.3750 0.1250 plane waves: 51938
k-point ** : -0.1250 0.5000 0.3750 plane waves: 51938
k-point ** : 0.3750 0.5000 0.1250 plane waves: 51938
k-point ** : 0.5000-0.1250 0.3750 plane waves: 51938
k-point ** : 0.3750-0.1250 0.5000 plane waves: 51938
k-point ** : 0.1250 0.3750 0.5000 plane waves: 51938
k-point ** : 0.5000 0.5000 0.1250 plane waves: 51984
k-point ** : 0.1250 0.5000 0.5000 plane waves: 51984
k-point ** : 0.5000 0.1250 0.5000 plane waves: 51984
k-point ** : 0.2500 0.2500 0.2500 plane waves: 51972
k-point ** : -0.2500 0.2500 0.2500 plane waves: 51972
k-point ** : -0.2500-0.2500 0.2500 plane waves: 51972
k-point ** : 0.2500-0.2500 0.2500 plane waves: 51972
k-point ** : 0.3750 0.2500 0.2500 plane waves: 51973
k-point ** : 0.2500 0.3750 0.2500 plane waves: 51973
k-point ** : 0.2500 0.2500 0.3750 plane waves: 51973
k-point ** : -0.2500 0.3750 0.2500 plane waves: 51973
k-point ** : -0.3750 0.2500 0.2500 plane waves: 51973
k-point ** : -0.2500 0.2500 0.3750 plane waves: 51973
k-point ** : -0.3750-0.2500 0.2500 plane waves: 51973
k-point ** : -0.2500-0.3750 0.2500 plane waves: 51973
k-point ** : -0.2500-0.2500 0.3750 plane waves: 51973
k-point ** : 0.2500-0.3750 0.2500 plane waves: 51973
k-point ** : 0.3750-0.2500 0.2500 plane waves: 51973
k-point ** : 0.2500-0.2500 0.3750 plane waves: 51973
k-point ** : 0.5000 0.2500 0.2500 plane waves: 51940
k-point ** : 0.2500 0.5000 0.2500 plane waves: 51940
k-point ** : 0.2500 0.2500 0.5000 plane waves: 51940
k-point ** : -0.2500 0.5000 0.2500 plane waves: 51940
k-point ** : -0.2500 0.2500 0.5000 plane waves: 51940
k-point ** : 0.5000-0.2500 0.2500 plane waves: 51940
k-point ** : 0.3750 0.3750 0.2500 plane waves: 51977
k-point ** : 0.2500 0.3750 0.3750 plane waves: 51977
k-point ** : 0.3750 0.2500 0.3750 plane waves: 51977
k-point ** : -0.3750 0.3750 0.2500 plane waves: 51977
k-point ** : -0.3750 0.2500 0.3750 plane waves: 51977
k-point ** : -0.2500 0.3750 0.3750 plane waves: 51977
k-point ** : -0.3750-0.3750 0.2500 plane waves: 51977
k-point ** : -0.2500-0.3750 0.3750 plane waves: 51977
k-point ** : -0.3750-0.2500 0.3750 plane waves: 51977
k-point ** : 0.3750-0.3750 0.2500 plane waves: 51977
k-point ** : 0.3750-0.2500 0.3750 plane waves: 51977
k-point ** : 0.2500-0.3750 0.3750 plane waves: 51977
k-point ** : 0.5000 0.3750 0.2500 plane waves: 51964
k-point ** : 0.2500 0.5000 0.3750 plane waves: 51964
k-point ** : 0.3750 0.2500 0.5000 plane waves: 51964
k-point ** : -0.3750 0.5000 0.2500 plane waves: 51964
k-point ** : 0.5000 0.2500 0.3750 plane waves: 51964
k-point ** : -0.2500 0.3750 0.5000 plane waves: 51964
k-point ** : 0.5000-0.3750 0.2500 plane waves: 51964
k-point ** : -0.2500 0.5000 0.3750 plane waves: 51964
k-point ** : 0.3750 0.5000 0.2500 plane waves: 51964
k-point ** : 0.5000-0.2500 0.3750 plane waves: 51964
k-point ** : 0.3750-0.2500 0.5000 plane waves: 51964
k-point ** : 0.2500 0.3750 0.5000 plane waves: 51964
k-point ** : 0.5000 0.5000 0.2500 plane waves: 51928
k-point ** : 0.2500 0.5000 0.5000 plane waves: 51928
k-point ** : 0.5000 0.2500 0.5000 plane waves: 51928
k-point ** : 0.3750 0.3750 0.3750 plane waves: 51986
k-point ** : -0.3750 0.3750 0.3750 plane waves: 51986
k-point ** : -0.3750-0.3750 0.3750 plane waves: 51986
k-point ** : 0.3750-0.3750 0.3750 plane waves: 51986
k-point ** : 0.5000 0.3750 0.3750 plane waves: 52020
k-point ** : 0.3750 0.5000 0.3750 plane waves: 52020
k-point ** : 0.3750 0.3750 0.5000 plane waves: 52020
k-point ** : -0.3750 0.5000 0.3750 plane waves: 52020
k-point ** : -0.3750 0.3750 0.5000 plane waves: 52020
k-point ** : 0.5000-0.3750 0.3750 plane waves: 52020
k-point ** : 0.5000 0.5000 0.3750 plane waves: 51976
k-point ** : 0.3750 0.5000 0.5000 plane waves: 51976
k-point ** : 0.5000 0.3750 0.5000 plane waves: 51976
k-point ** : 0.5000 0.5000 0.5000 plane waves: 51944
maximum and minimum number of plane-waves per node : 52054 51867
maximum number of plane-waves: 52054
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 23
IXMIN= -23 IYMIN= -23 IZMIN= -23
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 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-rank0-25828082. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 26484. kBytes
fftplans : 32691. kBytes
grid : 88336. kBytes
one-center: 721. kBytes
wavefun : -26006314. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 47
(NGX =140 NGY =140 NGZ =140)
gives a total of 103823 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 910.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2194
Maximum index for augmentation-charges 556 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.125
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations :298293
total energy-change (2. order) : 0.5296827E+04 (-0.3960426E+05)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -26592.32886699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3546.85662423
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = -0.00087235
eigenvalues EBANDS = -3405.62176614
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5296.82686458 eV
energy without entropy = 5296.82773693 energy(sigma->0) = 5296.82715537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations :378507
total energy-change (2. order) :-0.6216527E+04 (-0.5996125E+04)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -26592.32886699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3546.85662423
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.00323245
eigenvalues EBANDS = -9622.15259561
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -919.69986009 eV
energy without entropy = -919.70309254 energy(sigma->0) = -919.70093757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations :336585
total energy-change (2. order) :-0.5717789E+03 (-0.5621775E+03)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -26592.32886699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3546.85662423
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = -0.08380276
eigenvalues EBANDS = -10193.84445805
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1491.47875773 eV
energy without entropy = -1491.39495497 energy(sigma->0) = -1491.45082348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations :368481
total energy-change (2. order) :-0.1554216E+02 (-0.1541537E+02)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -26592.32886699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3546.85662423
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = -0.08700609
eigenvalues EBANDS = -10209.38341880
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1507.02092181 eV
energy without entropy = -1506.93391572 energy(sigma->0) = -1506.99191978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations :375447
total energy-change (2. order) :-0.4567347E+00 (-0.4558534E+00)
number of electron 910.0000058 magnetization
augmentation part 69.6705627 magnetization
Broyden mixing:
rms(total) = 0.68711E+01 rms(broyden)= 0.68582E+01
rms(prec ) = 0.81703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -26592.32886699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3546.85662423
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = -0.08712680
eigenvalues EBANDS = -10209.84003282
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1507.47765654 eV
energy without entropy = -1507.39052974 energy(sigma->0) = -1507.44861428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations :351957
total energy-change (2. order) : 0.9087575E+02 (-0.2916195E+02)
number of electron 910.0000025 magnetization
augmentation part 65.0052322 magnetization
Broyden mixing:
rms(total) = 0.53640E+01 rms(broyden)= 0.53576E+01
rms(prec ) = 0.69554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -27500.15591110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3611.63921673
PAW double counting = 51994.91752651 -52282.82006693
entropy T*S EENTRO = 0.02045232
eigenvalues EBANDS = -9261.21616646
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1416.60190722 eV
energy without entropy = -1416.62235954 energy(sigma->0) = -1416.60872466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations :405282
total energy-change (2. order) : 0.1984230E+02 (-0.1526057E+02)
number of electron 910.0000064 magnetization
augmentation part 66.2994415 magnetization
Broyden mixing:
rms(total) = 0.33298E+01 rms(broyden)= 0.33235E+01
rms(prec ) = 0.41643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
1.4338 0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -27678.25435804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3621.55338610
PAW double counting = 57252.82718528 -57540.50336355
entropy T*S EENTRO = -0.00533877
eigenvalues EBANDS = -9073.39015688
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1396.75960414 eV
energy without entropy = -1396.75426538 energy(sigma->0) = -1396.75782456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations :391269
total energy-change (2. order) : 0.1377309E+02 (-0.4895036E+01)
number of electron 910.0000056 magnetization
augmentation part 65.7447040 magnetization
Broyden mixing:
rms(total) = 0.23666E+01 rms(broyden)= 0.23613E+01
rms(prec ) = 0.31302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
1.6291 0.4990 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -27982.97846748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3644.12435591
PAW double counting = 67059.33572493 -67348.65652752
entropy T*S EENTRO = 0.00783186
eigenvalues EBANDS = -8775.83247453
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1382.98651512 eV
energy without entropy = -1382.99434698 energy(sigma->0) = -1382.98912574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations :375105
total energy-change (2. order) : 0.4071944E+01 (-0.3963299E+01)
number of electron 910.0000040 magnetization
augmentation part 65.5923230 magnetization
Broyden mixing:
rms(total) = 0.18634E+01 rms(broyden)= 0.18595E+01
rms(prec ) = 0.25419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7962
1.8282 0.6162 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28072.48411098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3650.06319199
PAW double counting = 70357.23353563 -70646.69454252
entropy T*S EENTRO = 0.00705878
eigenvalues EBANDS = -8688.05274604
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1378.91457143 eV
energy without entropy = -1378.92163021 energy(sigma->0) = -1378.91692435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations :371253
total energy-change (2. order) : 0.1626440E+01 (-0.4355991E+01)
number of electron 910.0000065 magnetization
augmentation part 65.0110256 magnetization
Broyden mixing:
rms(total) = 0.17262E+01 rms(broyden)= 0.17206E+01
rms(prec ) = 0.23933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7918
1.9937 0.9449 0.4151 0.3615 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28122.48184726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3654.71802130
PAW double counting = 73003.41027540 -73292.81592001
entropy T*S EENTRO = -0.08338456
eigenvalues EBANDS = -8641.04831828
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1377.28813168 eV
energy without entropy = -1377.20474712 energy(sigma->0) = -1377.26033683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations :381801
total energy-change (2. order) : 0.2358904E+01 (-0.1274019E+01)
number of electron 910.0000049 magnetization
augmentation part 65.0924428 magnetization
Broyden mixing:
rms(total) = 0.15130E+01 rms(broyden)= 0.15076E+01
rms(prec ) = 0.20089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.0571 0.9744 0.3801 0.3801 0.3214 0.2033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28151.94744490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3657.03339945
PAW double counting = 75362.73710583 -75651.53736304
entropy T*S EENTRO = -0.02337120
eigenvalues EBANDS = -8612.20459575
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1374.92922790 eV
energy without entropy = -1374.90585670 energy(sigma->0) = -1374.92143750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations :400638
total energy-change (2. order) : 0.5122646E+00 (-0.1395616E+01)
number of electron 910.0000032 magnetization
augmentation part 65.0426008 magnetization
Broyden mixing:
rms(total) = 0.12679E+01 rms(broyden)= 0.12630E+01
rms(prec ) = 0.18264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
2.1090 1.0817 0.4980 0.4980 0.2659 0.2574 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28161.44463487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3657.79437376
PAW double counting = 76191.23871453 -76479.77254325
entropy T*S EENTRO = -0.02076467
eigenvalues EBANDS = -8603.22515050
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1374.41696328 eV
energy without entropy = -1374.39619861 energy(sigma->0) = -1374.41004172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations :380550
total energy-change (2. order) :-0.1299192E+00 (-0.8007055E+00)
number of electron 910.0000048 magnetization
augmentation part 65.3042361 magnetization
Broyden mixing:
rms(total) = 0.10454E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.15483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
2.1656 1.2345 0.6236 0.4678 0.2889 0.2889 0.2638 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28159.35342258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.00477698
PAW double counting = 76820.53096592 -77108.68050049
entropy T*S EENTRO = -0.01213494
eigenvalues EBANDS = -8606.04960910
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1374.54688250 eV
energy without entropy = -1374.53474756 energy(sigma->0) = -1374.54283752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations :399900
total energy-change (2. order) : 0.1154849E+01 (-0.3765901E+00)
number of electron 910.0000058 magnetization
augmentation part 65.1302072 magnetization
Broyden mixing:
rms(total) = 0.61486E+00 rms(broyden)= 0.61235E+00
rms(prec ) = 0.88789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
2.2037 1.3697 0.7928 0.4589 0.4589 0.3064 0.2214 0.2214 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28160.14218185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.29157997
PAW double counting = 77384.68655580 -77672.45164676
entropy T*S EENTRO = -0.11394833
eigenvalues EBANDS = -8604.67543452
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.39203399 eV
energy without entropy = -1373.27808565 energy(sigma->0) = -1373.35405121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations :375231
total energy-change (2. order) : 0.3672269E-01 (-0.2498161E+00)
number of electron 910.0000038 magnetization
augmentation part 64.9818472 magnetization
Broyden mixing:
rms(total) = 0.71862E+00 rms(broyden)= 0.71618E+00
rms(prec ) = 0.97826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.1923 1.4603 0.7953 0.5074 0.5074 0.3143 0.2364 0.2364 0.1386 0.1386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28159.64812807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.30917506
PAW double counting = 77700.04441630 -77987.46026995
entropy T*S EENTRO = -0.09270848
eigenvalues EBANDS = -8605.52083787
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.35531130 eV
energy without entropy = -1373.26260282 energy(sigma->0) = -1373.32440847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations :371883
total energy-change (2. order) : 0.8356682E-01 (-0.2229211E+00)
number of electron 910.0000048 magnetization
augmentation part 65.0913719 magnetization
Broyden mixing:
rms(total) = 0.68879E+00 rms(broyden)= 0.68534E+00
rms(prec ) = 0.95962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
2.1971 1.6009 0.9123 0.5561 0.4265 0.4265 0.2244 0.2244 0.2179 0.1390
0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28156.71968810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.17885427
PAW double counting = 77793.63641211 -78080.87081258
entropy T*S EENTRO = -0.02674865
eigenvalues EBANDS = -8608.48280324
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.27174448 eV
energy without entropy = -1373.24499583 energy(sigma->0) = -1373.26282826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations :387552
total energy-change (2. order) : 0.1714742E+00 (-0.5182396E-01)
number of electron 910.0000044 magnetization
augmentation part 65.1008593 magnetization
Broyden mixing:
rms(total) = 0.36812E+00 rms(broyden)= 0.36430E+00
rms(prec ) = 0.50697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
2.1824 1.7502 0.8374 0.7585 0.4445 0.4445 0.3510 0.2417 0.2417 0.1855
0.1369 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28154.94526639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.14851577
PAW double counting = 77895.66648396 -78182.77783003
entropy T*S EENTRO = -0.17294102
eigenvalues EBANDS = -8610.03227427
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.10027026 eV
energy without entropy = -1372.92732924 energy(sigma->0) = -1373.04262325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations :363405
total energy-change (2. order) :-0.5972658E-01 (-0.7244559E-01)
number of electron 910.0000045 magnetization
augmentation part 65.0636781 magnetization
Broyden mixing:
rms(total) = 0.42815E+00 rms(broyden)= 0.42698E+00
rms(prec ) = 0.61100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.1952 1.8089 1.0391 0.7731 0.4471 0.4471 0.3718 0.2290 0.2290 0.2225
0.1375 0.1185 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28153.71699339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.12944102
PAW double counting = 77947.28882778 -78234.32167475
entropy T*S EENTRO = -0.10738123
eigenvalues EBANDS = -8611.44525798
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.15999684 eV
energy without entropy = -1373.05261561 energy(sigma->0) = -1373.12420310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations :374862
total energy-change (2. order) : 0.6341472E-01 (-0.5263683E-01)
number of electron 910.0000047 magnetization
augmentation part 65.1120110 magnetization
Broyden mixing:
rms(total) = 0.25841E+00 rms(broyden)= 0.25680E+00
rms(prec ) = 0.36634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
2.2449 1.7835 1.1727 0.7771 0.4766 0.4766 0.4365 0.2772 0.2251 0.2251
0.1843 0.1360 0.1080 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28155.14121015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.19026382
PAW double counting = 77978.39757842 -78265.40496939
entropy T*S EENTRO = -0.15345740
eigenvalues EBANDS = -8609.99782912
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.09658212 eV
energy without entropy = -1372.94312471 energy(sigma->0) = -1373.04542965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations :363918
total energy-change (2. order) :-0.3020472E-02 (-0.3498647E-01)
number of electron 910.0000049 magnetization
augmentation part 65.1279644 magnetization
Broyden mixing:
rms(total) = 0.20328E+00 rms(broyden)= 0.20184E+00
rms(prec ) = 0.29591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6150
2.2147 1.9412 1.2667 0.8097 0.6353 0.4294 0.4294 0.3573 0.2309 0.2309
0.2051 0.1458 0.1400 0.1022 0.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28155.75523346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.26260424
PAW double counting = 78000.64894241 -78287.64502838
entropy T*S EENTRO = -0.14258508
eigenvalues EBANDS = -8609.48134404
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.09960259 eV
energy without entropy = -1372.95701751 energy(sigma->0) = -1373.05207423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations :352119
total energy-change (2. order) : 0.1375675E-01 (-0.1089597E-01)
number of electron 910.0000049 magnetization
augmentation part 65.1313065 magnetization
Broyden mixing:
rms(total) = 0.70730E-01 rms(broyden)= 0.70249E-01
rms(prec ) = 0.10458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6091
2.2030 2.0306 1.2659 0.7818 0.7818 0.4208 0.4208 0.4304 0.2717 0.2317
0.2317 0.2060 0.1403 0.1403 0.1024 0.0865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28156.67649356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.31019729
PAW double counting = 78003.27988237 -78290.26285815
entropy T*S EENTRO = -0.14167394
eigenvalues EBANDS = -8608.60794157
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.08584584 eV
energy without entropy = -1372.94417190 energy(sigma->0) = -1373.03862119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations :364953
total energy-change (2. order) :-0.2117062E-02 (-0.2811265E-02)
number of electron 910.0000047 magnetization
augmentation part 65.0957714 magnetization
Broyden mixing:
rms(total) = 0.84168E-01 rms(broyden)= 0.83735E-01
rms(prec ) = 0.11866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
2.1770 2.0496 1.3481 0.8281 0.8281 0.5306 0.4274 0.4274 0.3115 0.2324
0.2324 0.2089 0.1538 0.1367 0.1328 0.1022 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28157.39111257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.35124549
PAW double counting = 78001.66053754 -78288.64418323
entropy T*S EENTRO = -0.16692289
eigenvalues EBANDS = -8607.91056895
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.08796290 eV
energy without entropy = -1372.92104002 energy(sigma->0) = -1373.03232194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations :357726
total energy-change (2. order) : 0.1822134E-02 (-0.2898537E-02)
number of electron 910.0000048 magnetization
augmentation part 65.1268954 magnetization
Broyden mixing:
rms(total) = 0.49482E-01 rms(broyden)= 0.49031E-01
rms(prec ) = 0.71976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.1451 2.1451 1.5132 0.9467 0.9467 0.5589 0.4257 0.4257 0.3984 0.2611
0.2331 0.2331 0.2073 0.1451 0.1409 0.1236 0.1026 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28157.70315739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.38377668
PAW double counting = 77994.21618005 -78281.20648335
entropy T*S EENTRO = -0.14545661
eigenvalues EBANDS = -8607.64404187
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.08614077 eV
energy without entropy = -1372.94068415 energy(sigma->0) = -1373.03765523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations :358113
total energy-change (2. order) : 0.9551695E-04 (-0.1663327E-02)
number of electron 910.0000048 magnetization
augmentation part 65.1204501 magnetization
Broyden mixing:
rms(total) = 0.42627E-01 rms(broyden)= 0.42455E-01
rms(prec ) = 0.60252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.2270 2.2270 1.5361 1.1050 0.8710 0.5825 0.4321 0.4321 0.4410 0.3246
0.2329 0.2329 0.2052 0.2052 0.1421 0.1421 0.1169 0.1026 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1257.45745836
Ewald energy TEWEN = -19403.97817039
-Hartree energ DENC = -28158.40414651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.42097493
PAW double counting = 77985.91972863 -78272.91217094
entropy T*S EENTRO = -0.14457904
eigenvalues EBANDS = -8606.97889404
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1373.08604525 eV
energy without entropy = -1372.94146621 energy(sigma->0) = -1373.03785224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------