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 2024.06.20 21:41:51
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 = Optical Spectra, GW, quasiparticle shifts LKU-24 V3 from job 862 (compare job 866)
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 4890
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE 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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical Spectra, GW, quasiparticle shift
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 0.052 0.039 0.989- 72 1.65 70 1.65 79 1.68 78 1.71
2 0.228 0.063 0.432- 225 1.49 71 1.68 100 1.70 159 1.96
3 0.067 0.173 0.097- 217 1.49 130 1.65 72 1.66 208 1.85
4 0.314 0.164 0.300- 73 1.69 71 1.73 186 1.88 158 1.95
5 0.042 0.135 0.462- 76 1.66 74 1.69 187 1.88 159 1.97
6 0.229 0.071 0.915- 226 1.48 75 1.67 78 1.73 171 1.98
7 0.024 0.313 0.505- 238 1.48 76 1.66 162 1.91 188 1.94
8 0.246 0.211 0.791- 219 1.49 75 1.67 77 1.68 160 1.90
9 0.100 0.401 0.968- 220 1.50 87 1.65 189 1.86 161 1.91
10 0.236 0.297 0.374- 113 1.66 82 1.67 73 1.67 190 1.85
11 0.086 0.563 0.042- 401 1.49 88 1.65 81 1.66 161 1.86
12 0.262 0.547 0.093- 81 1.64 80 1.67
13 0.132 0.429 0.384- 83 1.65 84 1.66 82 1.68 162 1.89
14 0.269 0.369 0.904- 87 1.65 160 1.90 173 1.91 163 1.91
15 0.266 0.543 0.824- 86 1.66 85 1.68 164 1.86 163 1.89
16 0.066 0.727 0.976- 88 1.65 95 1.67 94 1.68 165 1.90
17 0.182 0.807 0.441- 224 1.49 89 1.65 122 1.67 191 1.85
18 0.047 0.890 0.103- 70 1.71 167 1.88 165 1.93 182 2.02
19 0.225 0.854 0.104- 209 1.88 192 1.89 167 1.89 166 1.90
20 0.024 0.743 0.490- 89 1.63 91 1.64 92 1.65 90 1.65
21 0.230 0.710 0.881- 85 1.65 128 1.69 94 1.70 168 1.91
22 0.037 0.852 0.640- 218 1.49 92 1.66 154 1.67 169 1.97
23 0.234 0.802 0.704- 93 1.72 193 1.87 168 1.92 169 1.98
24 0.417 0.062 0.020- 96 1.62 98 1.65 106 1.69 171 2.00
25 0.553 0.078 0.433- 233 1.50 97 1.69 178 1.93 170 1.97
26 0.419 0.195 0.146- 98 1.65 99 1.67 107 1.68 158 1.96
27 0.552 0.164 0.272- 227 1.49 99 1.68 97 1.69 210 1.86
28 0.378 0.035 0.546- 103 1.65 100 1.69 101 1.69 170 1.94
29 0.581 0.060 0.925- 234 1.48 102 1.65 106 1.68 138 1.68
30 0.359 0.189 0.648- 103 1.65 77 1.65 114 1.67 194 1.86
31 0.579 0.207 0.828- 229 1.47 104 1.64 105 1.64 102 1.65
32 0.420 0.339 0.022- 108 1.65 118 1.68 107 1.71 173 1.88
33 0.489 0.389 0.480- 240 1.49 121 1.65 112 1.69 195 1.85
34 0.611 0.570 0.239- 230 1.48 110 1.64 111 1.65 109 1.66
35 0.349 0.288 0.506- 113 1.65 114 1.66 112 1.68 196 1.84
36 0.562 0.375 0.901- 104 1.65 115 1.69 118 1.69 181 1.87
37 0.411 0.506 0.725- 231 1.49 117 1.65 123 1.65 164 1.85
38 0.576 0.527 0.787- 117 1.63 116 1.68 115 1.71 172 1.90
39 0.399 0.728 0.968- 119 1.64 127 1.70 128 1.70 174 1.87
40 0.513 0.442 0.309- 232 1.49 121 1.66 109 1.67 197 1.86
41 0.403 0.887 0.080- 120 1.65 96 1.66 166 1.88 174 1.90
42 0.565 0.837 0.108- 120 1.68 198 1.86 211 1.88 175 1.88
43 0.572 0.703 0.890- 127 1.70 156 1.76 172 1.92 176 1.97
44 0.396 0.870 0.637- 124 1.65 93 1.68 101 1.69 126 1.72
45 0.557 0.799 0.709- 125 1.73 126 1.77 199 1.86 176 1.96
46 0.751 0.020 0.993- 236 1.49 137 1.69 138 1.69 177 1.88
47 0.875 0.074 0.480- 244 1.49 132 1.67 74 1.68 200 1.86
48 0.821 0.265 0.089- 228 1.49 139 1.65 131 1.65 201 1.87
49 0.961 0.291 0.179- 235 1.48 131 1.63 130 1.64 129 1.64
50 0.716 0.156 0.535- 134 1.66 132 1.67 202 1.85 178 1.93
51 0.898 0.013 0.884- 133 1.64 137 1.68 79 1.69 184 1.91
52 0.695 0.138 0.713- 136 1.64 134 1.64 105 1.66 203 1.86
53 0.860 0.158 0.787- 135 1.64 133 1.64 136 1.65 212 1.85
54 0.697 0.312 0.986- 139 1.66 146 1.66 181 1.86 204 1.87
55 0.981 0.426 0.281- 140 1.63 143 1.64 83 1.64 129 1.65
56 0.760 0.579 0.131- 239 1.48 110 1.65 142 1.67 147 1.68
57 0.905 0.590 0.249- 141 1.65 140 1.66 142 1.67 179 1.88
58 0.834 0.399 0.368- 241 1.49 242 1.49 143 1.67 213 1.86
59 0.804 0.315 0.845- 223 1.50 135 1.63 146 1.65 180 1.88
60 0.722 0.570 0.675- 145 1.65 116 1.72 205 1.86 183 2.01
61 0.830 0.430 0.706- 145 1.66 144 1.67 180 1.89 206 1.91
62 0.728 0.718 0.007- 149 1.66 147 1.69 156 1.72 185 1.93
63 0.878 0.728 0.380- 90 1.67 148 1.71 151 1.74 179 1.90
64 0.736 0.866 0.122- 150 1.67 149 1.67 175 1.87 177 1.91
65 0.886 0.815 0.210- 150 1.67 148 1.74 207 1.86 182 1.99
66 0.746 0.711 0.522- 245 1.49 153 1.66 151 1.71 183 2.01
67 0.903 0.716 0.886- 243 1.48 152 1.65 95 1.67 185 1.95
68 0.737 0.837 0.655- 237 1.48 153 1.65 155 1.68 125 1.68
69 0.894 0.851 0.759- 152 1.63 154 1.67 155 1.69 184 1.91
70 0.052 0.974 0.055- 1 1.65 18 1.71
71 0.251 0.123 0.362- 2 1.68 4 1.73
72 0.029 0.120 0.030- 1 1.65 3 1.66
73 0.306 0.255 0.327- 10 1.67 4 1.69
74 0.961 0.105 0.504- 47 1.68 5 1.69
75 0.235 0.148 0.860- 6 1.67 8 1.67
76 0.051 0.224 0.487- 5 1.66 7 1.66
77 0.303 0.180 0.722- 30 1.65 8 1.68
78 0.139 0.055 0.951- 1 1.71 6 1.73
79 0.982 0.015 0.930- 1 1.68 51 1.69
80 0.276 0.463 0.135- 395 0.98 12 1.67
81 0.171 0.551 0.079- 12 1.64 11 1.66
82 0.208 0.384 0.350- 10 1.67 13 1.68
83 0.062 0.440 0.323- 55 1.64 13 1.65
84 0.161 0.516 0.399- 390 0.97 13 1.66
85 0.221 0.621 0.855- 21 1.65 15 1.68
86 0.206 0.497 0.769- 391 0.97 15 1.66
87 0.179 0.372 0.928- 9 1.65 14 1.65
88 0.069 0.654 0.034- 11 1.65 16 1.65
89 0.102 0.760 0.445- 20 1.63 17 1.65
90 0.953 0.754 0.430- 20 1.65 63 1.67
91 0.028 0.654 0.517- 215 1.42 20 1.64
92 0.020 0.797 0.566- 20 1.65 22 1.66
93 0.317 0.849 0.684- 44 1.68 23 1.72
94 0.150 0.726 0.932- 16 1.68 21 1.70
95 0.990 0.712 0.922- 67 1.67 16 1.67
96 0.409 0.975 0.049- 24 1.62 41 1.66
97 0.535 0.140 0.362- 27 1.69 25 1.69
98 0.430 0.119 0.092- 24 1.65 26 1.65
99 0.481 0.195 0.216- 26 1.67 27 1.68
100 0.302 0.042 0.490- 28 1.69 2 1.70
101 0.384 0.957 0.601- 44 1.69 28 1.69
102 0.601 0.145 0.893- 29 1.65 31 1.65
103 0.368 0.107 0.605- 28 1.65 30 1.65
104 0.579 0.295 0.856- 31 1.64 36 1.65
105 0.638 0.198 0.757- 31 1.64 52 1.66
106 0.499 0.066 0.972- 29 1.68 24 1.69
107 0.433 0.268 0.087- 26 1.68 32 1.71
108 0.423 0.419 0.070- 396 0.98 32 1.65
109 0.589 0.495 0.291- 34 1.66 40 1.67
110 0.687 0.561 0.187- 34 1.64 56 1.65
111 0.629 0.642 0.295- 216 1.43 34 1.65
112 0.401 0.367 0.510- 35 1.68 33 1.69
113 0.269 0.305 0.461- 35 1.65 10 1.66
114 0.323 0.255 0.589- 35 1.66 30 1.67
115 0.563 0.444 0.835- 36 1.69 38 1.71
116 0.645 0.535 0.723- 38 1.68 60 1.72
117 0.499 0.534 0.735- 38 1.63 37 1.65
118 0.485 0.354 0.954- 32 1.68 36 1.69
119 0.400 0.674 0.043- 397 0.98 39 1.64
120 0.478 0.869 0.131- 41 1.65 42 1.68
121 0.491 0.438 0.400- 33 1.65 40 1.66
122 0.255 0.759 0.476- 214 1.44 17 1.67
123 0.384 0.503 0.636- 393 0.97 37 1.65
124 0.403 0.810 0.565- 394 0.98 44 1.65
125 0.648 0.827 0.685- 68 1.68 45 1.73
126 0.479 0.856 0.685- 44 1.72 45 1.77
127 0.482 0.707 0.924- 39 1.70 43 1.70
128 0.316 0.711 0.923- 21 1.69 39 1.70
129 0.001 0.369 0.210- 49 1.64 55 1.65
130 0.014 0.246 0.118- 49 1.64 3 1.65
131 0.883 0.316 0.137- 49 1.63 48 1.65
132 0.798 0.113 0.519- 50 1.67 47 1.67
133 0.887 0.100 0.854- 51 1.64 53 1.64
134 0.711 0.169 0.628- 52 1.64 50 1.66
135 0.857 0.242 0.825- 59 1.63 53 1.64
136 0.775 0.133 0.760- 52 1.64 53 1.65
137 0.820 0.992 0.933- 51 1.68 46 1.69
138 0.660 0.028 0.965- 29 1.68 46 1.69
139 0.765 0.327 0.048- 48 1.65 54 1.66
140 0.938 0.502 0.253- 55 1.63 57 1.66
141 0.979 0.639 0.224- 369 0.97 57 1.65
142 0.834 0.593 0.188- 56 1.67 57 1.67
143 0.922 0.383 0.339- 55 1.64 58 1.67
144 0.886 0.472 0.769- 392 0.97 61 1.67
145 0.779 0.497 0.665- 60 1.65 61 1.66
146 0.737 0.289 0.905- 59 1.65 54 1.66
147 0.740 0.646 0.068- 56 1.68 62 1.69
148 0.878 0.785 0.303- 63 1.71 65 1.74
149 0.731 0.794 0.061- 62 1.66 64 1.67
150 0.802 0.851 0.188- 64 1.67 65 1.67
151 0.810 0.723 0.451- 66 1.71 63 1.74
152 0.903 0.786 0.824- 69 1.63 67 1.65
153 0.760 0.771 0.593- 68 1.65 66 1.66
154 0.967 0.836 0.701- 22 1.67 69 1.67
155 0.808 0.839 0.718- 68 1.68 69 1.69
156 0.645 0.714 0.956- 62 1.72 43 1.76
157 0.935 0.330 0.642- 206 1.44 188 1.44
158 0.319 0.183 0.192- 246 1.10 274 1.10 4 1.95 26 1.96
159 0.139 0.091 0.491- 247 1.11 275 1.11 2 1.96 5 1.97
160 0.284 0.308 0.818- 276 1.11 248 1.11 14 1.90 8 1.90
161 0.080 0.506 0.955- 249 1.10 277 1.10 11 1.86 9 1.91
162 0.097 0.387 0.476- 278 1.11 250 1.11 13 1.89 7 1.91
163 0.297 0.473 0.898- 251 1.11 279 1.11 15 1.89 14 1.91
164 0.351 0.577 0.772- 280 1.10 252 1.10 37 1.85 15 1.86
165 0.039 0.822 0.018- 281 1.10 253 1.11 16 1.90 18 1.93
166 0.319 0.884 0.145- 254 1.10 282 1.10 41 1.88 19 1.90
167 0.138 0.887 0.158- 283 1.10 255 1.10 18 1.88 19 1.89
168 0.232 0.792 0.812- 284 1.10 256 1.11 21 1.91 23 1.92
169 0.143 0.858 0.673- 285 1.11 257 1.11 22 1.97 23 1.98
170 0.469 0.029 0.485- 286 1.11 258 1.11 28 1.94 25 1.97
171 0.311 0.088 0.989- 259 1.11 287 1.11 6 1.98 24 2.00
172 0.591 0.599 0.864- 260 1.11 288 1.11 38 1.90 43 1.92
173 0.324 0.320 0.982- 289 1.10 261 1.11 32 1.88 14 1.91
174 0.398 0.832 0.988- 290 1.10 262 1.10 39 1.87 41 1.90
175 0.642 0.875 0.169- 291 1.10 263 1.10 64 1.87 42 1.88
176 0.570 0.788 0.818- 264 1.10 292 1.11 45 1.96 43 1.97
177 0.765 0.960 0.079- 265 1.11 293 1.11 46 1.88 64 1.91
178 0.622 0.106 0.512- 266 1.11 294 1.11 25 1.93 50 1.93
179 0.876 0.627 0.345- 295 1.10 267 1.11 57 1.88 63 1.90
180 0.768 0.359 0.756- 296 1.10 268 1.11 59 1.88 61 1.89
181 0.639 0.398 0.969- 269 1.10 297 1.10 54 1.86 36 1.87
182 0.965 0.891 0.182- 270 1.11 298 1.11 65 1.99 18 2.02
183 0.720 0.611 0.569- 271 1.11 299 1.11 66 2.01 60 2.01
184 0.902 0.952 0.794- 300 1.11 272 1.11 69 1.91 51 1.91
185 0.807 0.737 0.934- 301 1.11 273 1.11 62 1.93 67 1.95
186 0.383 0.084 0.310- 304 1.09 302 1.09 303 1.11 4 1.88
187 0.023 0.114 0.360- 305 1.10 307 1.10 306 1.10 5 1.88
188 0.011 0.328 0.612- 308 1.10 309 1.11 157 1.44 7 1.94
189 0.020 0.344 0.928- 312 1.10 310 1.10 311 1.10 9 1.86
190 0.149 0.245 0.351- 314 1.08 315 1.09 313 1.10 10 1.85
191 0.201 0.831 0.340- 316 1.10 317 1.10 318 1.10 17 1.85
192 0.219 0.892 0.005- 319 1.09 321 1.10 320 1.10 19 1.89
193 0.235 0.710 0.652- 323 1.10 324 1.10 322 1.10 23 1.87
194 0.455 0.224 0.670- 325 1.09 327 1.10 326 1.10 30 1.86
195 0.539 0.446 0.552- 329 1.10 328 1.10 330 1.10 33 1.85
196 0.409 0.216 0.459- 331 1.09 333 1.09 332 1.10 35 1.84
197 0.429 0.482 0.260- 335 1.10 336 1.10 334 1.10 40 1.86
198 0.561 0.733 0.125- 338 1.10 339 1.10 337 1.10 42 1.86
199 0.539 0.712 0.654- 342 1.10 340 1.10 341 1.10 45 1.86
200 0.872 0.971 0.503- 343 1.10 345 1.10 344 1.10 47 1.86
201 0.772 0.201 0.157- 346 1.10 348 1.10 347 1.10 48 1.87
202 0.718 0.251 0.490- 350 1.10 351 1.10 349 1.10 50 1.85
203 0.651 0.043 0.711- 352 1.10 354 1.10 353 1.10 52 1.86
204 0.636 0.238 0.029- 357 1.09 355 1.10 356 1.10 54 1.87
205 0.762 0.642 0.741- 359 1.10 358 1.10 360 1.10 60 1.86
206 0.892 0.397 0.625- 362 1.11 361 1.11 157 1.44 61 1.91
207 0.902 0.746 0.132- 363 1.09 365 1.09 364 1.10 65 1.86
208 0.159 0.212 0.065- 366 1.10 367 1.10 368 1.10 3 1.85
209 0.224 0.748 0.112- 370 1.10 222 1.10 371 1.10 19 1.88
210 0.595 0.081 0.224- 372 1.10 373 1.10 374 1.10 27 1.86
211 0.580 0.871 0.009- 377 1.09 376 1.09 375 1.10 42 1.88
212 0.928 0.155 0.709- 379 1.10 378 1.10 380 1.10 53 1.85
213 0.763 0.354 0.305- 382 1.10 381 1.10 383 1.10 58 1.86
214 0.281 0.689 0.443- 386 1.10 384 1.10 385 1.10 122 1.44
215 0.980 0.621 0.572- 389 1.10 387 1.10 388 1.10 91 1.42
216 0.574 0.669 0.348- 399 1.10 400 1.10 398 1.10 111 1.43
217 0.075 0.126 0.166- 3 1.49
218 0.026 0.931 0.613- 22 1.49
219 0.170 0.219 0.757- 8 1.49
220 0.107 0.386 0.051- 9 1.50
221 0.260 0.612 0.261- 402 0.75
222 0.267 0.722 0.076- 209 1.10
223 0.853 0.371 0.886- 59 1.50
224 0.179 0.874 0.491- 17 1.49
225 0.211 0.990 0.394- 2 1.49
226 0.241 0.005 0.866- 6 1.48
227 0.603 0.231 0.277- 27 1.49
228 0.862 0.221 0.030- 48 1.49
229 0.501 0.188 0.806- 31 1.47
230 0.546 0.585 0.189- 34 1.48
231 0.405 0.428 0.758- 37 1.49
232 0.533 0.364 0.284- 40 1.49
233 0.588 0.011 0.394- 25 1.50
234 0.565 0.007 0.862- 29 1.48
235 0.946 0.240 0.244- 49 1.48
236 0.772 0.099 0.012- 46 1.49
237 0.738 0.911 0.617- 68 1.48
238 0.951 0.326 0.467- 7 1.48
239 0.776 0.510 0.087- 56 1.48
240 0.529 0.317 0.466- 33 1.49
241 0.830 0.367 0.446- 58 1.49
242 0.820 0.482 0.374- 58 1.49
243 0.896 0.642 0.846- 67 1.48
244 0.866 0.089 0.397- 47 1.49
245 0.674 0.734 0.484- 66 1.49
246 0.284 0.232 0.179- 158 1.10
247 0.159 0.127 0.538- 159 1.11
248 0.268 0.341 0.767- 160 1.11
249 0.119 0.530 0.912- 161 1.10
250 0.073 0.437 0.503- 162 1.11
251 0.360 0.476 0.899- 163 1.11
252 0.386 0.608 0.814- 164 1.10
253 0.058 0.860 0.972- 165 1.11
254 0.333 0.847 0.193- 166 1.10
255 0.145 0.944 0.182- 167 1.10
256 0.280 0.826 0.830- 168 1.11
257 0.162 0.888 0.621- 169 1.11
258 0.504 0.993 0.522- 170 1.11
259 0.311 0.151 0.992- 171 1.11
260 0.653 0.595 0.874- 172 1.11
261 0.288 0.322 0.033- 173 1.11
262 0.443 0.858 0.954- 174 1.10
263 0.643 0.845 0.223- 175 1.10
264 0.623 0.819 0.828- 176 1.10
265 0.827 0.960 0.082- 177 1.11
266 0.586 0.138 0.552- 178 1.11
267 0.909 0.594 0.386- 179 1.11
268 0.716 0.391 0.770- 180 1.11
269 0.674 0.444 0.946- 181 1.10
270 0.998 0.906 0.233- 182 1.11
271 0.751 0.566 0.539- 183 1.11
272 0.857 0.981 0.762- 184 1.11
273 0.776 0.732 0.880- 185 1.11
274 0.295 0.135 0.160- 158 1.10
275 0.127 0.035 0.518- 159 1.11
276 0.347 0.303 0.814- 160 1.11
277 0.023 0.512 0.930- 161 1.10
278 0.148 0.375 0.509- 162 1.11
279 0.280 0.495 0.954- 163 1.11
280 0.334 0.619 0.729- 164 1.10
281 0.977 0.820 0.009- 165 1.10
282 0.315 0.942 0.168- 166 1.10
283 0.130 0.848 0.206- 167 1.10
284 0.182 0.825 0.828- 168 1.10
285 0.138 0.905 0.714- 169 1.11
286 0.450 0.987 0.442- 170 1.11
287 0.288 0.070 0.044- 171 1.11
288 0.566 0.572 0.915- 172 1.11
289 0.323 0.259 0.966- 173 1.10
290 0.346 0.852 0.961- 174 1.10
291 0.633 0.935 0.183- 175 1.10
292 0.526 0.823 0.844- 176 1.11
293 0.749 0.999 0.126- 177 1.11
294 0.627 0.050 0.540- 178 1.11
295 0.817 0.609 0.353- 179 1.10
296 0.750 0.315 0.716- 180 1.10
297 0.614 0.419 0.022- 181 1.10
298 0.932 0.943 0.171- 182 1.11
299 0.662 0.607 0.548- 183 1.11
300 0.955 0.972 0.768- 184 1.11
301 0.811 0.799 0.941- 185 1.11
302 0.402 0.073 0.368- 186 1.09
303 0.346 0.036 0.294- 186 1.11
304 0.431 0.083 0.271- 186 1.09
305 0.073 0.116 0.324- 187 1.10
306 0.999 0.057 0.356- 187 1.10
307 0.981 0.153 0.336- 187 1.10
308 0.039 0.282 0.642- 188 1.10
309 0.041 0.381 0.629- 188 1.11
310 0.967 0.358 0.956- 189 1.10
311 0.014 0.356 0.867- 189 1.10
312 0.030 0.283 0.935- 189 1.10
313 0.151 0.234 0.290- 190 1.10
314 0.144 0.191 0.379- 190 1.08
315 0.097 0.278 0.361- 190 1.09
316 0.159 0.872 0.320- 191 1.10
317 0.257 0.856 0.333- 191 1.10
318 0.197 0.780 0.305- 191 1.10
319 0.165 0.920 0.994- 192 1.09
320 0.264 0.934 0.996- 192 1.10
321 0.226 0.848 0.962- 192 1.10
322 0.195 0.671 0.680- 193 1.10
323 0.217 0.718 0.593- 193 1.10
324 0.291 0.684 0.651- 193 1.10
325 0.491 0.179 0.692- 194 1.09
326 0.481 0.244 0.617- 194 1.10
327 0.455 0.271 0.710- 194 1.10
328 0.542 0.417 0.607- 195 1.10
329 0.512 0.502 0.561- 195 1.10
330 0.597 0.456 0.532- 195 1.10
331 0.431 0.236 0.405- 196 1.09
332 0.457 0.202 0.495- 196 1.10
333 0.377 0.164 0.449- 196 1.09
334 0.414 0.537 0.284- 197 1.10
335 0.440 0.490 0.199- 197 1.10
336 0.380 0.445 0.267- 197 1.10
337 0.538 0.726 0.183- 198 1.10
338 0.523 0.702 0.087- 198 1.10
339 0.617 0.706 0.124- 198 1.10
340 0.484 0.687 0.669- 199 1.10
341 0.538 0.725 0.593- 199 1.10
342 0.583 0.669 0.664- 199 1.10
343 0.817 0.947 0.486- 200 1.10
344 0.917 0.941 0.473- 200 1.10
345 0.879 0.962 0.564- 200 1.10
346 0.741 0.156 0.128- 201 1.10
347 0.815 0.174 0.194- 201 1.10
348 0.733 0.232 0.193- 201 1.10
349 0.665 0.281 0.502- 202 1.10
350 0.765 0.285 0.511- 202 1.10
351 0.723 0.246 0.428- 202 1.10
352 0.650 0.017 0.767- 203 1.10
353 0.593 0.044 0.690- 203 1.10
354 0.684 0.005 0.674- 203 1.10
355 0.663 0.182 0.028- 204 1.10
356 0.627 0.255 0.088- 204 1.10
357 0.580 0.233 0.003- 204 1.09
358 0.776 0.616 0.795- 205 1.10
359 0.814 0.667 0.718- 205 1.10
360 0.721 0.688 0.751- 205 1.10
361 0.931 0.445 0.615- 206 1.11
362 0.860 0.389 0.572- 206 1.11
363 0.866 0.696 0.131- 207 1.09
364 0.888 0.781 0.083- 207 1.10
365 0.961 0.729 0.128- 207 1.09
366 0.203 0.169 0.064- 208 1.10
367 0.155 0.236 0.008- 208 1.10
368 0.177 0.257 0.104- 208 1.10
369 0.009 0.618 0.183- 141 0.97
370 0.169 0.722 0.099- 209 1.10
371 0.238 0.733 0.171- 209 1.10
372 0.610 0.096 0.165- 210 1.10
373 0.647 0.062 0.253- 210 1.10
374 0.556 0.034 0.222- 210 1.10
375 0.554 0.928 0.004- 211 1.10
376 0.639 0.876 0.992- 211 1.09
377 0.552 0.835 0.967- 211 1.09
378 0.930 0.099 0.682- 212 1.10
379 0.914 0.197 0.665- 212 1.10
380 0.985 0.168 0.730- 212 1.10
381 0.768 0.377 0.247- 213 1.10
382 0.770 0.293 0.302- 213 1.10
383 0.706 0.367 0.325- 213 1.10
384 0.233 0.653 0.427- 214 1.10
385 0.316 0.700 0.393- 214 1.10
386 0.315 0.660 0.486- 214 1.10
387 0.975 0.656 0.623- 215 1.10
388 0.923 0.610 0.549- 215 1.10
389 0.006 0.567 0.589- 215 1.10
390 0.211 0.519 0.420- 84 0.97
391 0.184 0.523 0.726- 86 0.97
392 0.887 0.448 0.819- 144 0.97
393 0.390 0.457 0.607- 123 0.97
394 0.356 0.801 0.537- 124 0.98
395 0.231 0.433 0.149- 80 0.98
396 0.380 0.427 0.104- 108 0.98
397 0.361 0.636 0.052- 119 0.98
398 0.521 0.685 0.320- 216 1.10
399 0.598 0.719 0.375- 216 1.10
400 0.562 0.626 0.392- 216 1.10
401 0.031 0.537 0.101- 11 1.49
402 0.228 0.594 0.283- 221 0.75
LATTYP: Found a simple cubic cell.
ALAT = 17.7100000000
Lattice vectors:
A1 = ( 17.7100000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.7100000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.7100000000)
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 : 5554.6370
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
0.000000000 0.000000000 17.710000000 0.000000000 0.000000000 0.056465274
length of vectors
17.710000000 17.710000000 17.710000000 0.056465274 0.056465274 0.056465274
position of ions in fractional coordinates (direct lattice)
0.051653390 0.039492100 0.989136370
0.228142000 0.062958250 0.432191780
0.067461870 0.173050520 0.097081360
0.314021010 0.163737690 0.300457730
0.041517790 0.134671440 0.462180030
0.228775430 0.071344600 0.915137370
0.024204470 0.312536010 0.504712140
0.246066680 0.211108910 0.790962160
0.099631550 0.400648370 0.967528030
0.236141230 0.297204410 0.374095330
0.085578760 0.562887670 0.042463320
0.262209140 0.546755750 0.093493520
0.131656820 0.428700320 0.383874770
0.269175250 0.369225350 0.904364570
0.266110420 0.543336820 0.823504360
0.066001390 0.727055620 0.975859830
0.182385460 0.807368260 0.440639130
0.046757150 0.890299920 0.103068200
0.224715970 0.853753700 0.104491150
0.023684520 0.742791250 0.489887100
0.230380630 0.709657360 0.881406730
0.036768360 0.851524610 0.639560110
0.234310500 0.802022480 0.703762790
0.416645480 0.061685990 0.019977330
0.553308320 0.078096000 0.432500310
0.418765690 0.194828050 0.145843270
0.552491610 0.164277180 0.271672300
0.378068650 0.035255750 0.546447330
0.580611040 0.060114010 0.924842150
0.358648100 0.189367420 0.647630580
0.579055070 0.207173180 0.827713620
0.420427810 0.338914070 0.022382540
0.488954080 0.389050420 0.479513470
0.611033200 0.569962460 0.238702630
0.349181050 0.287574450 0.505834210
0.561648090 0.374989400 0.901215110
0.411063000 0.505584360 0.725254960
0.575564170 0.526585600 0.786611350
0.399481250 0.728096680 0.967555200
0.512828990 0.442082610 0.308570330
0.402732330 0.887143150 0.079980340
0.564520350 0.836640940 0.107735440
0.571911740 0.702842930 0.890183590
0.396354870 0.869587140 0.636609930
0.557340110 0.798990860 0.708976130
0.751252290 0.020365310 0.992639040
0.874608620 0.073797860 0.479786650
0.821434830 0.265256650 0.089200910
0.961104300 0.291123280 0.179355310
0.716178020 0.156263230 0.534661470
0.898227440 0.012673700 0.883828460
0.694883130 0.137879190 0.713337800
0.859938700 0.157562100 0.787493580
0.697000700 0.312325230 0.986122910
0.981061030 0.425529330 0.281421840
0.759719700 0.579001260 0.131321010
0.905179250 0.589615520 0.249322770
0.834218040 0.398685870 0.368259240
0.803998110 0.314858950 0.844981720
0.722155540 0.570436320 0.675231820
0.829967370 0.430040950 0.706182520
0.728060500 0.718352030 0.006571030
0.878239180 0.727587820 0.380384120
0.736028830 0.865777840 0.122261600
0.886192370 0.815207320 0.209760050
0.745717790 0.711175100 0.521810680
0.903203660 0.715781400 0.885519810
0.737231030 0.836670300 0.654673110
0.893507130 0.850522600 0.758927780
0.052149710 0.974009480 0.055406570
0.250656290 0.122736030 0.362034310
0.029176300 0.119982630 0.030169220
0.306260510 0.254983470 0.327128150
0.960848300 0.105320900 0.504363680
0.235432500 0.148055400 0.860469300
0.050557140 0.224250790 0.487482500
0.303250280 0.179919700 0.722231090
0.138977960 0.055356780 0.950806490
0.981792720 0.014764140 0.930216680
0.275536270 0.462754140 0.134631120
0.171018080 0.551084530 0.079175680
0.208282280 0.384074080 0.350044930
0.062295240 0.440002410 0.322956930
0.160774910 0.516311490 0.399255290
0.221275560 0.620666120 0.854644710
0.205742410 0.496521060 0.769097090
0.178729170 0.371537310 0.927644870
0.068597660 0.654083000 0.033911700
0.102286220 0.760482680 0.444930570
0.953296210 0.754441370 0.430239320
0.028070390 0.654362330 0.516914490
0.020234340 0.796581840 0.565551940
0.316998150 0.849436630 0.684344080
0.150398720 0.726125780 0.932046400
0.989901730 0.712316440 0.922084100
0.408571330 0.975464750 0.049293330
0.535489750 0.140106770 0.362225690
0.430198230 0.118967960 0.092487210
0.481397920 0.194597040 0.216190050
0.302020810 0.042498920 0.489505640
0.384117170 0.957030610 0.600797960
0.601393490 0.145013640 0.893280430
0.368455920 0.106898370 0.605190720
0.578536370 0.295284190 0.855615930
0.638058900 0.198396470 0.756763440
0.498605060 0.066157970 0.971722440
0.432769700 0.268217170 0.086997740
0.422660240 0.418852920 0.069933110
0.588779960 0.495195110 0.290630180
0.687077240 0.561099890 0.186615390
0.628823510 0.641548330 0.295365840
0.401473860 0.366706950 0.510141580
0.269304670 0.305266260 0.461147750
0.323231330 0.254567200 0.589434960
0.562891400 0.443639420 0.834905160
0.645261310 0.535028410 0.722597300
0.499316770 0.533776190 0.735063780
0.484569970 0.353835890 0.953733740
0.400420170 0.673804200 0.042685200
0.478282100 0.868619950 0.130756370
0.491051940 0.437537940 0.399781890
0.254971050 0.758871680 0.476048350
0.383665000 0.503286030 0.636055100
0.403000050 0.809940470 0.565303840
0.647808200 0.827031230 0.685257150
0.479435830 0.856248940 0.684664740
0.482123140 0.707440020 0.923833920
0.316043370 0.711313030 0.923441580
0.000632440 0.369013790 0.210340030
0.013589090 0.245860000 0.118363120
0.883052160 0.315993040 0.137366030
0.798474010 0.113368020 0.518714860
0.886711750 0.099556180 0.854488800
0.710611240 0.169140340 0.627578960
0.857149630 0.242161120 0.824956280
0.774644350 0.133393610 0.759644850
0.820067160 0.991739720 0.932974260
0.660093750 0.027819930 0.964890780
0.765305770 0.327207340 0.048402910
0.937692120 0.501655220 0.252578590
0.979311100 0.639354290 0.223534820
0.833685060 0.593369260 0.187622370
0.922226390 0.383458540 0.338815410
0.885956090 0.471864650 0.769084240
0.778707630 0.496905700 0.665441240
0.737373350 0.289173860 0.904737730
0.739953540 0.646319750 0.067749540
0.877518030 0.784834520 0.302678810
0.730792800 0.794472510 0.060820010
0.801592490 0.850831130 0.188033940
0.810050190 0.723434150 0.450716260
0.903257190 0.786138510 0.824161880
0.759991050 0.770959240 0.592718470
0.966713490 0.836456990 0.700723930
0.808247470 0.838691120 0.717704520
0.645439450 0.714119200 0.955880530
0.935287310 0.330055090 0.642298610
0.319235120 0.182909820 0.192176490
0.139141580 0.090664080 0.491448240
0.284441240 0.307869960 0.817723340
0.080043340 0.505664480 0.954659290
0.096836400 0.386714270 0.475540560
0.297284240 0.473222840 0.897728440
0.351146170 0.577406970 0.772090910
0.038958170 0.822095900 0.018159870
0.318919690 0.884157200 0.145174600
0.137856240 0.886632820 0.157611250
0.231569750 0.791522710 0.811512190
0.142973770 0.858065860 0.672634070
0.468507530 0.028742180 0.485273760
0.311294640 0.088330660 0.988739670
0.591050280 0.599137290 0.864273000
0.324216570 0.319531140 0.982410330
0.398386660 0.831905670 0.987963390
0.641785690 0.875438360 0.169257350
0.570176350 0.787578920 0.818153140
0.764851200 0.959946600 0.078889520
0.621961800 0.106081170 0.512000810
0.876089870 0.626607720 0.344522800
0.767521550 0.359468390 0.755988350
0.639013580 0.398395500 0.968898320
0.964865370 0.891052100 0.182491750
0.720271020 0.611389680 0.569303990
0.901842610 0.952109620 0.794357930
0.807150540 0.737294800 0.934237630
0.383176320 0.084044380 0.310393020
0.022746290 0.114194610 0.359782400
0.010975600 0.328375040 0.612039940
0.020369760 0.344237090 0.927666930
0.148639050 0.244798840 0.350869890
0.200744880 0.831089600 0.340406090
0.219338430 0.891820880 0.004885540
0.235214680 0.710067400 0.652002520
0.455180300 0.223678230 0.669544240
0.538569080 0.446253610 0.551880980
0.408599610 0.216148480 0.458805500
0.428946490 0.482030400 0.260046590
0.560893610 0.732941280 0.125224950
0.539358010 0.711581100 0.653879230
0.871552340 0.971336430 0.502684870
0.772376360 0.200942320 0.156986750
0.717664220 0.250854530 0.489794000
0.651397330 0.042619370 0.710842860
0.635966910 0.238034890 0.029196060
0.761899580 0.642057530 0.740838560
0.892492930 0.396642980 0.624971090
0.902082270 0.745988700 0.132456690
0.159111170 0.212230950 0.065097660
0.224219040 0.747937460 0.112366560
0.595439170 0.081221900 0.223546320
0.579696550 0.871368390 0.008637600
0.928164720 0.154826150 0.708589720
0.763290660 0.354449910 0.304529940
0.280818800 0.689187910 0.443445730
0.980329800 0.620720020 0.572240880
0.574161750 0.668943720 0.348017700
0.075394120 0.125653640 0.166466300
0.025600500 0.930677070 0.612875160
0.169662750 0.219210620 0.756921950
0.107224520 0.386116590 0.050676380
0.259733200 0.611659180 0.261279160
0.267216230 0.721903060 0.076140960
0.852827160 0.370803120 0.885746380
0.178660240 0.874402500 0.491145630
0.210702390 0.990209870 0.393983330
0.241172950 0.004544180 0.866126070
0.603342260 0.230844860 0.277359550
0.861898130 0.221309110 0.029922800
0.501134620 0.188065600 0.805836280
0.545915160 0.584532900 0.188511500
0.405244850 0.428026550 0.757895460
0.533085330 0.364294700 0.283992680
0.587680190 0.011313380 0.393679400
0.564855110 0.007141490 0.862318240
0.945794050 0.240188060 0.244026890
0.771864470 0.099418170 0.011989150
0.738456710 0.911029240 0.616836280
0.950705340 0.325971370 0.466757410
0.775687860 0.510471260 0.086740890
0.529488110 0.316502160 0.465892030
0.829747210 0.367156520 0.445929990
0.819900190 0.481515230 0.373566400
0.896445460 0.642251700 0.846012760
0.866111050 0.088531950 0.397224400
0.673995110 0.733628100 0.484097590
0.284045780 0.232423690 0.179058130
0.158984060 0.126833250 0.538346450
0.267776350 0.341228880 0.767462290
0.118892420 0.529796750 0.912349330
0.072651630 0.437493340 0.503247680
0.359590840 0.476328620 0.899021440
0.386084850 0.608170910 0.813518320
0.057961510 0.860004290 0.972210250
0.333028540 0.846969300 0.193062480
0.145401980 0.943741000 0.181536880
0.280332090 0.825589860 0.830397590
0.162481010 0.888033460 0.620997080
0.504466820 0.993363760 0.522497560
0.311083870 0.150624780 0.992370120
0.652629810 0.594688320 0.873840550
0.287962230 0.321748670 0.033238350
0.443471630 0.858049480 0.954018180
0.642790930 0.844604970 0.223337760
0.623180470 0.818924950 0.828067300
0.827326700 0.959573350 0.081552500
0.586126740 0.138405290 0.552004630
0.908735020 0.593845490 0.386463370
0.715506710 0.390884150 0.770171550
0.674384280 0.444125020 0.946080060
0.998324910 0.906015580 0.233039480
0.750628640 0.566165360 0.538719310
0.857083080 0.981154550 0.761567230
0.776299140 0.731665550 0.879906520
0.295084270 0.135364860 0.159930380
0.127357410 0.035295340 0.518330130
0.346678650 0.302879690 0.813795610
0.022878460 0.511563620 0.930433880
0.148365440 0.374510230 0.508837230
0.280191330 0.495329330 0.953812530
0.333973950 0.618648790 0.728879620
0.977276130 0.819707860 0.009305480
0.315121680 0.941915960 0.168402490
0.129734280 0.848323580 0.205875580
0.181640480 0.824764300 0.828456370
0.137620170 0.904710290 0.714230130
0.449662500 0.987231180 0.442311070
0.287875010 0.070121500 0.043969280
0.566494500 0.571921060 0.914982960
0.323402560 0.259495410 0.965602040
0.346085500 0.852413170 0.961395710
0.632790560 0.935476500 0.182554340
0.525844600 0.823101400 0.843970850
0.748508510 0.998507570 0.125529390
0.626519100 0.049928220 0.539527980
0.816924750 0.609135180 0.353265930
0.749678690 0.314935780 0.716275520
0.614334130 0.418504040 0.022331310
0.931661910 0.942710530 0.170640060
0.661665360 0.606960340 0.547816260
0.954813290 0.971980170 0.767741070
0.810652930 0.799414960 0.941015430
0.402410670 0.072735230 0.367798020
0.346122730 0.036438560 0.294062530
0.430667480 0.083492590 0.271240470
0.073273100 0.115925250 0.324115100
0.998980880 0.056823850 0.355868160
0.980648270 0.152916640 0.335619300
0.039462710 0.281846280 0.642159290
0.040753810 0.380887250 0.628848880
0.966974010 0.358423480 0.956084010
0.013602730 0.355639450 0.866918010
0.029523420 0.283253900 0.934703220
0.151399000 0.233663740 0.289621370
0.144254890 0.190629340 0.379004740
0.097326080 0.277701100 0.361090930
0.159041990 0.872308720 0.320220290
0.257144990 0.856014310 0.333052090
0.196502190 0.780375250 0.304764780
0.165414980 0.919772280 0.993831370
0.263762970 0.934121140 0.995590930
0.226167070 0.847720680 0.962072200
0.195253900 0.671165480 0.679548590
0.217452920 0.717603460 0.593143750
0.291391970 0.683794920 0.651164430
0.491427480 0.178861010 0.691776190
0.481106180 0.244261660 0.616912660
0.455266720 0.270880520 0.709813860
0.542229330 0.417052700 0.606563720
0.512107220 0.501577230 0.561292810
0.596663390 0.455907620 0.531851350
0.431281120 0.236023660 0.404847980
0.456932190 0.201788280 0.494918990
0.376580870 0.164175120 0.448987900
0.413989340 0.537314850 0.284241940
0.439863360 0.489749550 0.199477670
0.379854130 0.444582420 0.266834690
0.538468200 0.726048200 0.182831370
0.523136400 0.701886480 0.087233720
0.616860130 0.706462730 0.124009660
0.484302130 0.687112890 0.668707190
0.538149140 0.724702090 0.593192650
0.582750090 0.668603340 0.664487600
0.817162900 0.946502800 0.485858340
0.916800400 0.940598060 0.473212010
0.879003770 0.961813920 0.563622360
0.741120070 0.156194910 0.127692410
0.814610970 0.173567820 0.193586610
0.732723120 0.231924450 0.193309140
0.664812530 0.281324260 0.501572360
0.765039410 0.284665190 0.511228940
0.723464230 0.246194430 0.428152230
0.650399490 0.016814000 0.767250600
0.592952400 0.044440600 0.689879690
0.683697020 0.004877840 0.673637280
0.662676500 0.182144460 0.028282620
0.627164220 0.254636480 0.088494610
0.580373590 0.233000970 0.002718350
0.775896390 0.615705340 0.795245590
0.813546140 0.667348390 0.717599670
0.721162600 0.687882770 0.750881080
0.930738040 0.445275490 0.614766710
0.859607030 0.389080190 0.572339510
0.865920850 0.696341410 0.131287990
0.888305310 0.780578210 0.082533530
0.961096590 0.728566550 0.128110640
0.203177980 0.168742440 0.064428140
0.154652260 0.236289470 0.008058660
0.177082830 0.257463230 0.103625050
0.009470660 0.617585690 0.183038410
0.169369310 0.722415520 0.099148780
0.238025280 0.732973840 0.171194960
0.610125180 0.095558580 0.164940090
0.646706120 0.062493610 0.253242220
0.555577790 0.033560220 0.222073150
0.554162640 0.927739790 0.004388390
0.639057450 0.875893850 0.992270040
0.551990180 0.834984640 0.967191280
0.929802640 0.098935650 0.681625070
0.913707330 0.197030270 0.665490420
0.985229880 0.167768110 0.729541790
0.768252840 0.376742680 0.246779510
0.770302100 0.292836170 0.302417800
0.705925360 0.366959940 0.324952810
0.232942880 0.652808010 0.427473110
0.315778910 0.700170130 0.393128010
0.315376280 0.659844190 0.485870380
0.974888300 0.656456960 0.622942660
0.923423650 0.609637010 0.549383340
0.005677280 0.566533250 0.588898870
0.211491200 0.519369430 0.419889530
0.183988970 0.523246740 0.726460700
0.887104900 0.448423560 0.818831140
0.389555520 0.457014630 0.606826600
0.356171880 0.801269110 0.537208630
0.231472250 0.432947290 0.149391140
0.379871470 0.426636920 0.104096040
0.360577560 0.636269560 0.051649450
0.520989980 0.684875230 0.319529560
0.597692160 0.719318220 0.375459560
0.561516490 0.626436390 0.391780030
0.031492290 0.536582430 0.101453150
0.227740430 0.593882750 0.282981270
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
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.056465274 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056465274 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056465274 0.000000000 0.000000000 1.000000000
Length of vectors
0.056465274 0.056465274 0.056465274
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 4890
number of dos NEDOS = 301 number of ions NIONS = 402
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1496 max aug-charges IRDMAX= 4587
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 69 88 59 186
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.45 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.90 a.u.
SYSTEM = Optical Spectra, GW, quasiparticle shift
POSCAR = Optical Spectra, GW, quasiparticle shift
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. 28.88 28.88 28.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 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
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= -0.717E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1226.0000 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 = 0; SIGMA = 0.05 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 = 0.51E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.82 93.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.989357 1.869614 13.317757 0.978828
Thomas-Fermi vector in A = 2.120950
Write flags
LWAVE = T 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 4277
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5554.64
direct lattice vectors reciprocal lattice vectors
17.710000000 0.000000000 0.000000000 0.056465274 0.000000000 0.000000000
0.000000000 17.710000000 0.000000000 0.000000000 0.056465274 0.000000000
0.000000000 0.000000000 17.710000000 0.000000000 0.000000000 0.056465274
length of vectors
17.710000000 17.710000000 17.710000000 0.056465274 0.056465274 0.056465274
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.05165339 0.03949210 0.98913637
0.22814200 0.06295825 0.43219178
0.06746187 0.17305052 0.09708136
0.31402101 0.16373769 0.30045773
0.04151779 0.13467144 0.46218003
0.22877543 0.07134460 0.91513737
0.02420447 0.31253601 0.50471214
0.24606668 0.21110891 0.79096216
0.09963155 0.40064837 0.96752803
0.23614123 0.29720441 0.37409533
0.08557876 0.56288767 0.04246332
0.26220914 0.54675575 0.09349352
0.13165682 0.42870032 0.38387477
0.26917525 0.36922535 0.90436457
0.26611042 0.54333682 0.82350436
0.06600139 0.72705562 0.97585983
0.18238546 0.80736826 0.44063913
0.04675715 0.89029992 0.10306820
0.22471597 0.85375370 0.10449115
0.02368452 0.74279125 0.48988710
0.23038063 0.70965736 0.88140673
0.03676836 0.85152461 0.63956011
0.23431050 0.80202248 0.70376279
0.41664548 0.06168599 0.01997733
0.55330832 0.07809600 0.43250031
0.41876569 0.19482805 0.14584327
0.55249161 0.16427718 0.27167230
0.37806865 0.03525575 0.54644733
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position of ions in cartesian coordinates (Angst):
0.91478154 0.69940509 17.51760511
4.04039482 1.11499061 7.65411642
1.19474972 3.06472471 1.71931089
5.56131209 2.89979449 5.32110640
0.73528006 2.38503120 8.18520833
4.05161287 1.26351287 16.20708282
0.42866116 5.53501274 8.93845200
4.35784090 3.73873880 14.00793985
1.76447475 7.09548263 17.13492141
4.18206118 5.26349010 6.62522829
1.51559984 9.96874064 0.75202540
4.64372387 9.68304433 1.65577024
2.33164228 7.59228267 6.79842218
4.76709368 6.53898095 16.01629653
4.71281554 9.62249508 14.58426222
1.16888462 12.87615503 17.28247759
3.23004650 14.29849188 7.80371899
0.82806913 15.76721158 1.82533782
3.97971983 15.11997803 1.85053827
0.41945285 13.15483304 8.67590054
4.08004096 12.56803185 15.60971319
0.65116766 15.08050084 11.32660955
4.14963895 14.20381812 12.46363901
7.37879145 1.09245888 0.35379851
9.79909035 1.38308016 7.65958049
7.41634037 3.45040477 2.58288431
9.78462641 2.90934886 4.81131643
6.69559579 0.62437933 9.67758221
10.28262152 1.06461912 16.37895448
6.35165785 3.35369701 11.46953757
10.25506529 3.66903702 14.65880821
7.44577652 6.00216818 0.39639478
8.65937676 6.89008294 8.49218355
10.82139797 10.09403517 4.22742358
6.18399640 5.09294351 8.95832386
9.94678767 6.64106227 15.96051960
7.27992573 8.95389902 12.84426534
10.19324145 9.32583098 13.93088701
7.07481294 12.89459220 17.13540259
9.08220141 7.82928302 5.46478054
7.13238956 15.71130519 1.41645182
9.99765540 14.81691105 1.90799464
10.12855692 12.44734829 15.76515138
7.01944475 15.40038825 11.27436186
9.87049335 14.15012813 12.55596726
13.30467806 0.36066964 17.57963740
15.48931866 1.30696010 8.49702157
14.54761084 4.69769527 1.57974812
17.02115715 5.15579329 3.17638254
12.68351273 2.76742180 9.46885463
15.90760796 0.22445123 15.65260203
12.30638023 2.44184045 12.63321244
15.22951438 2.79042479 13.94651130
12.34388240 5.53127982 17.46423674
17.37459084 7.53612443 4.98398079
13.45463589 10.25411231 2.32569509
16.03072452 10.44209086 4.41550626
14.77400149 7.06072676 6.52187114
14.23880653 5.57615200 14.96462626
12.78937461 10.10242723 11.95835553
14.69872212 7.61602522 12.50649243
12.89395145 12.72201445 0.11637294
15.55361588 12.88558029 6.73660277
13.03507058 15.33292555 2.16525294
15.69446687 14.43732164 3.71485049
13.20666206 12.59491102 9.24126714
15.99573682 12.67648859 15.68255584
13.05636154 14.81743101 11.59426078
15.82401127 15.06275525 13.44061098
0.92357136 17.24970789 0.98125035
4.43912290 2.17365509 6.41162763
0.51671227 2.12489238 0.53429689
5.42387363 4.51575725 5.79343954
17.01662339 1.86523314 8.93228077
4.16950958 2.62206113 15.23891130
0.89536695 3.97148149 8.63331507
5.37056246 3.18637789 12.79071260
2.46129967 0.98036857 16.83878294
17.38754907 0.26147292 16.47413740
4.87974734 8.19537582 2.38431714
3.02873020 9.75970703 1.40220129
3.68867918 6.80195196 6.19929571
1.10324870 7.79244268 5.71956723
2.84732366 9.14387649 7.07081119
3.91879017 10.99199699 15.13575781
3.64369808 8.79338797 13.62070946
3.16529360 6.57992576 16.42859065
1.21486456 11.58380993 0.60057621
1.81148896 13.46814826 7.87972039
16.88287588 13.36115666 7.61953836
0.49712661 11.58875686 9.15455562
0.35835016 14.10746439 10.01592486
5.61403724 15.04352272 12.11973366
2.66356133 12.85968756 16.50654174
17.53115964 12.61512415 16.33010941
7.23579825 17.27548072 0.87298487
9.48352347 2.48129090 6.41501697
7.61881065 2.10692257 1.63794849
8.52555716 3.44631358 3.82872579
5.34878855 0.75265587 8.66914488
6.80271508 16.94901210 10.64013187
10.65067871 2.56819156 15.81999642
6.52535434 1.89317013 10.71792765
10.24587911 5.22948300 15.15295812
11.30002312 3.51360148 13.40228052
8.83029561 1.17165765 17.20920441
7.66435139 4.75012608 1.54072998
7.48531285 7.41788521 1.23851538
10.42729309 8.76990540 5.14706049
12.16813792 9.93707905 3.30495856
11.13646436 11.36182092 5.23092903
7.11010206 6.49438008 9.03460738
4.76938571 5.40626546 8.16692665
5.72442685 4.50838511 10.43889314
9.96880669 7.85685413 14.78617038
11.42757780 9.47535314 12.79719818
8.84290000 9.45317632 13.01797954
8.58173417 6.26643361 16.89062454
7.09144121 11.93307238 0.75595489
8.47037599 15.38325931 2.31569531
8.69652986 7.74879692 7.08013727
4.51553730 13.43961745 8.43081628
6.79470715 8.91319559 11.26453582
7.13713089 14.34404572 10.01153101
11.47268322 14.64672308 12.13590413
8.49080855 15.16416873 12.12541255
8.53840081 12.52876275 16.36109872
5.59712808 12.59735376 16.35415038
0.01120051 6.53523422 3.72512193
0.24066278 4.35418060 2.09621086
15.63885375 5.59623674 2.43275239
14.14097472 2.00774763 9.18644017
15.70366509 1.76313995 15.13299665
12.58492506 2.99547542 11.11442338
15.18011995 4.28867344 14.60997572
13.71895144 2.36240083 13.45331029
14.52338940 17.56371044 16.52297414
11.69026031 0.49269096 17.08821571
13.55356519 5.79484199 0.85721554
16.60652745 8.88431395 4.47316683
17.34359958 11.32296448 3.95880166
14.76456241 10.50856959 3.32279217
16.33262937 6.79105074 6.00042091
15.69028235 8.35672295 13.62048189
13.79091213 8.80019995 11.78496436
13.05888203 5.12126906 16.02290520
13.10457719 11.44632277 1.19984435
15.54084431 13.89941935 5.36044173
12.94234049 14.07010815 1.07712238
14.19620300 15.06821931 3.33008108
14.34598886 12.81201880 7.98218496
15.99668483 13.92251301 14.59590689
13.45944150 13.65368814 10.49704410
17.12049591 14.81365329 12.40982080
14.31406269 14.85321974 12.71054705
11.43073266 12.64705103 16.92864419
16.56393826 5.84527564 11.37510838
5.65365398 3.23933291 3.40344564
2.46419738 1.60566086 8.70354833
5.03745436 5.45237699 14.48188035
1.41756755 8.95531794 16.90701603
1.71497264 6.84870972 8.42182332
5.26490389 8.38077650 15.89877067
6.21879867 10.22587744 13.67373002
0.68994919 14.55931839 0.32161130
5.64806771 15.65842401 2.57104217
2.44143401 15.70226724 2.79129524
4.10110027 14.01786719 14.37188088
2.53206547 15.19634638 11.91234938
8.29726836 0.50902401 8.59419829
5.51302807 1.56433599 17.51057956
10.46750046 10.61072141 15.30627483
5.74187545 5.65889649 17.39848694
7.05542775 14.73304942 17.49683164
11.36602457 15.50401336 2.99754767
10.09782316 13.94802267 14.48949211
13.54551475 17.00065429 1.39713340
11.01494348 1.87869752 9.06753435
15.51555160 11.09722272 6.10149879
13.59280665 6.36618519 13.38855368
11.31693050 7.05558430 17.15918925
17.08776570 15.78053269 3.23192889
12.75599976 10.82771123 10.08237366
15.97163262 16.86186137 14.06807894
14.29463606 13.05749091 16.54534843
6.78605263 1.48842597 5.49706038
0.40283680 2.02238654 6.37174630
0.19437788 5.81552196 10.83922734
0.36074845 6.09643886 16.42898133
2.63239758 4.33538746 6.21390575
3.55519182 14.71859682 6.02859185
3.88448360 15.79414778 0.08652291
4.16565198 12.57529365 11.54696463
8.06124311 3.96134145 11.85762849
9.53805841 7.90315143 9.77381216
7.23629909 3.82798958 8.12544540
7.59664234 8.53675838 4.60542511
9.93342583 12.98039007 2.21773386
9.55203036 12.60210128 11.58020116
15.43519194 17.20236818 8.90254905
13.67878534 3.55868849 2.78023534
12.70983334 4.44263373 8.67425174
11.53624671 0.75478904 12.58902705
11.26297398 4.21559790 0.51706222
13.49324156 11.37083886 13.12025090
15.80604979 7.02454718 11.06823800
15.97587700 13.21145988 2.34580798
2.81785882 3.75861012 1.15287956
3.97091920 13.24597242 1.99001178
10.54522770 1.43843985 3.95900533
10.26642590 15.43193419 0.15297190
16.43779719 2.74197112 12.54912394
13.51787759 6.27730791 5.39322524
4.97330095 12.20551789 7.85342388
17.36164076 10.99295155 10.13438598
10.16840459 11.84699328 6.16339347
1.33522987 2.22532596 2.94811817
0.45338486 16.48229091 10.85401908
3.00472730 3.88222008 13.40508773
1.89894625 6.83812481 0.89747869
4.59987497 10.83248408 4.62725392
4.73239943 12.78490319 1.34845640
15.10356900 6.56692326 15.68656839
3.16407285 15.48566828 8.69818911
3.73153933 17.53661680 6.97744477
4.27117294 0.08047743 15.33909270
10.68519142 4.08826247 4.91203763
15.26421588 3.91938434 0.52993279
8.87509412 3.33064178 14.27136052
9.66815748 10.35207766 3.33853866
7.17688629 7.58035020 13.42232860
9.44094119 6.45165914 5.02951036
10.40781616 0.20035996 6.97206217
10.00358400 0.12647579 15.27165603
16.75001263 4.25373054 4.32171622
13.66971976 1.76069579 0.21232785
13.07806833 16.13432784 10.92417052
16.83699157 5.77295296 8.26627373
13.73743200 9.04044601 1.53618116
9.37723443 5.60525325 8.25094785
14.69482309 6.50234197 7.89742012
14.52043236 8.52763472 6.61586094
15.87604910 11.37427761 14.98288598
15.33882670 1.56790083 7.03484412
11.93645340 12.99255365 8.57336832
5.03045076 4.11622355 3.17111948
2.81560770 2.24621686 9.53411563
4.74231916 6.04316346 13.59175716
2.10558476 9.38270044 16.15770663
1.28666037 7.74800705 8.91251641
6.36835378 8.43577986 15.92166970
6.83756269 10.77070682 14.40740945
1.02649834 15.23067598 17.21784353
5.89793544 14.99982630 3.41913652
2.57506907 16.71365311 3.21501814
4.96468131 14.62119642 14.70634132
2.87753869 15.72707258 10.99785829
8.93410738 17.59247219 9.25343179
5.50929534 2.66756485 17.57487483
11.55807394 10.53193015 15.47571614
5.09981109 5.69816895 0.58865118
7.85388257 15.19605629 16.89566197
11.38382737 14.95795402 3.95531173
11.03652612 14.50316086 14.66507188
14.65195586 16.99404403 1.44429478
10.38030457 2.45115769 9.77600200
16.09369720 10.51700363 6.84426628
12.67162383 6.92255830 13.63973815
11.94334560 7.86545410 16.75507786
17.68033416 16.04553592 4.12712919
13.29363321 10.02678853 9.54071898
15.17894135 17.37624708 13.48735564
13.74825777 12.95779689 15.58314447
5.22594242 2.39731167 2.83236703
2.25549973 0.62508047 9.17962660
6.13967889 5.36399931 14.41232025
0.40517753 9.05979171 16.47798401
2.62755194 6.63257617 9.01150734
4.96218845 8.77228243 16.89201991
5.91467865 10.95627007 12.90845807
17.30756026 14.51702620 0.16480005
5.58080495 16.68133165 2.98240810
2.29759410 15.02381060 3.64605652
3.21685290 14.60657575 14.67196231
2.43725321 16.02241924 12.64901560
7.96352288 17.48386420 7.83332905
5.09826643 1.24185176 0.77869595
10.03261759 10.12872197 16.20434822
5.72745934 4.59566371 17.10081213
6.12917421 15.09623724 17.02631802
11.20672082 16.56728882 3.23303736
9.31270787 14.57712579 14.94672375
13.25608571 17.68356906 2.22312550
11.09565326 0.88422878 9.55504053
14.46773732 10.78778404 6.25633962
13.27680960 5.57751266 12.68523946
10.87985744 7.41170655 0.39548750
16.49973243 16.69540349 3.02203546
11.71809353 10.74926762 9.70182596
16.90974337 17.21376881 13.59669435
14.35666339 14.15763894 16.66538327
7.12669297 1.28814092 6.51370293
6.12983355 0.64532690 5.20784741
7.62712107 1.47865377 4.80366872
1.29766660 2.05303618 5.74007842
17.69195138 1.00635038 6.30242511
17.36728086 2.70815369 5.94381780
0.69888459 4.99149762 11.37264103
0.72174998 6.74551320 11.13691366
17.12510972 6.34767983 16.93224782
0.24090435 6.29837466 15.35311796
0.52285977 5.01642657 16.55359403
2.68127629 4.13818484 5.12919446
2.55475410 3.37604561 6.71217395
1.72364488 4.91808648 6.39492037
2.81663364 15.44858743 5.67110134
4.55403777 15.16001343 5.89835251
3.48005378 13.82044568 5.39738425
2.92949930 16.28916708 17.60075356
4.67124220 16.54328539 17.63191537
4.00541881 15.01313324 17.03829866
3.45794657 11.88634065 12.03480553
3.85109121 12.70875728 10.50457581
5.16055179 12.11000803 11.53212206
8.70318067 3.16762849 12.25135632
8.52039045 4.32587400 10.92552321
8.06277361 4.79729401 12.57080346
9.60288143 7.38600332 10.74224348
9.06941887 8.88293274 9.94049567
10.56690864 8.07412395 9.41908741
7.63798864 4.17997902 7.16985773
8.09226908 3.57367044 8.76501531
6.66924721 2.90754138 7.95157571
7.33175121 9.51584599 5.03392476
7.78998011 8.67346453 3.53274954
6.72721664 7.87355466 4.72564236
9.53627182 12.85831362 3.23794356
9.26474564 12.43040956 1.54490918
10.92459290 12.51145495 2.19621108
8.57699072 12.16876928 11.84280433
9.53062127 12.83447401 10.50544183
10.32050409 11.84096515 11.76807540
14.47195496 16.76256459 8.60455120
16.23653508 16.65799164 8.38058470
15.56715677 17.03372452 9.98175200
13.12523644 2.76621186 2.26143258
14.42676028 3.07388609 3.42841886
12.97652646 4.10738201 3.42350487
11.77382991 4.98225264 8.88284650
13.54884795 5.04142051 9.05386453
12.81255151 4.36010336 7.58257599
11.51857497 0.29777594 13.58800813
10.50118700 0.78704303 12.21776931
12.10827422 0.08638655 11.93011623
11.73600082 3.22577839 0.50088520
11.10707834 4.50961206 1.56723954
10.27841628 4.12644718 0.04814198
13.74112507 10.90414157 14.08379940
14.40790214 11.81873999 12.70869016
12.77178965 12.18240386 13.29810393
16.48337069 7.88582893 10.88751843
15.22364050 6.89061016 10.13613272
15.33545825 12.33220637 2.32511030
15.73188704 13.82404010 1.46166882
17.02102061 12.90291360 2.26883943
3.59828203 2.98842861 1.14102236
2.73889152 4.18468651 0.14271887
3.13613692 4.55967380 1.83519964
0.16772539 10.93744257 3.24161024
2.99953048 12.79397886 1.75592489
4.21542771 12.98096671 3.03186274
10.80531694 1.69234245 2.92108899
11.45316539 1.10676183 4.48491972
9.83928266 0.59435150 3.93291549
9.81422035 16.43027168 0.07771839
11.31770744 15.51208008 17.57310241
9.77574609 14.78757797 17.12895757
16.46680475 1.75215036 12.07157999
16.18175681 3.48940608 11.78583534
17.44842117 2.97117323 12.92018510
13.60575780 6.67211286 4.37046512
13.64205019 5.18612857 5.35581924
12.50193813 6.49886054 5.75491427
4.12541840 11.56122986 7.57054878
5.59244450 12.40001300 6.96229706
5.58531392 11.68584060 8.60476443
17.26527179 11.62585276 11.03231451
16.35383284 10.79667145 9.72957895
0.10054463 10.03330386 10.42939899
3.74550915 9.19803261 7.43624358
3.25844466 9.26669977 12.86561900
15.71062778 7.94158125 14.50149949
6.89902826 8.09372910 10.74689909
6.30780399 14.19047594 9.51396484
4.09937355 7.66749651 2.64571709
6.72752373 7.55573985 1.84354087
6.38582859 11.26833391 0.91471176
9.22673255 12.12914032 5.65886851
10.58512815 12.73912568 6.64938881
9.94445704 11.09418847 6.93842433
0.55772846 9.50287484 1.79673529
4.03328302 10.51766350 5.01159829
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 100929
maximum and minimum number of plane-waves per node : 100929 100929
maximum number of plane-waves: 100929
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= -28 IYMIN= -28 IZMIN= -28
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 120 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 3009285. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 37181. kBytes
fftplans : 68855. kBytes
grid : 170467. kBytes
one-center: 1234. kBytes
wavefun : 2701548. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =180 NGY =180 NGZ =180)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1226.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1418
Maximum index for augmentation-charges 1436 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.100
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 9780
total energy-change (2. order) : 0.4756172E+04 (-0.2906507E+05)
number of electron 1226.0000000 magnetization
augmentation part 1226.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 945.43444218
Ewald energy TEWEN = -15039.33183255
-Hartree energ DENC = -35367.62439883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.03104192
PAW double counting = 43376.62597931 -42356.21876253
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5978.97404805
atomic energy EATOM = 56152.22962499
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4756.17204644 eV
energy without entropy = 4756.17204644 energy(sigma->0) = 4756.17204644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.7117237E+04 (-0.6689621E+04)
number of electron 1226.0000000 magnetization
augmentation part 1226.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 945.43444218
Ewald energy TEWEN = -15039.33183255
-Hartree energ DENC = -35367.62439883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3024.03104192
PAW double counting = 43376.62597931 -42356.21876253
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -13096.21109891
atomic energy EATOM = 56152.22962499
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2361.06500443 eV
energy without entropy = -2361.06500443 energy(sigma->0) = -2361.06500443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------