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 01:48:05
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical Spectra via Time Evolution Z-axis: LKU21 VMC-1 Si69C60O87H152 from job 988
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ALGO = TIMEEV
IEPSILON = 3
LHARTREE = .TRUE.
LFXC = .TRUE.
ISPIN = 1
INIWAV = 1
ISTART = 1
NBANDS = 1560
ICHARG = 2
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 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 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical Spectra via Time Evolution Z-ax
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 0.079 0.077 0.003- 130 1.69 78 1.93 77 1.96 70 2.01
2 0.246 0.123 0.403- 133 1.68 160 1.71 85 1.88 71 1.94
3 0.075 0.232 0.116- 137 1.68 130 1.68 132 1.69 112 1.95
4 0.227 0.247 0.236- 131 1.69 132 1.72 71 1.94 72 1.94
5 0.074 0.175 0.463- 341 1.49 135 1.68 133 1.68 73 1.96
6 0.217 0.084 0.840- 349 1.50 154 1.66 134 1.69 77 1.93
7 0.071 0.265 0.621- 135 1.66 136 1.68 194 1.70 142 1.70
8 0.222 0.240 0.736- 134 1.69 136 1.71 75 1.93 76 2.01
9 0.060 0.382 0.997- 137 1.69 147 1.71 83 1.88 79 1.89
10 0.216 0.403 0.378- 138 1.68 140 1.71 100 1.94 72 1.95
11 0.041 0.526 0.145- 198 1.67 84 1.89 79 1.92 81 1.94
12 0.221 0.555 0.262- 138 1.69 139 1.70 81 1.93 80 1.97
13 0.068 0.417 0.501- 140 1.67 141 1.69 143 1.69 142 1.71
14 0.237 0.373 0.898- 175 1.69 82 1.88 83 1.90 75 1.94
15 0.067 0.583 0.600- 204 1.65 153 1.66 146 1.68 143 1.69
16 0.223 0.646 0.684- 342 1.48 145 1.67 146 1.68 144 1.71
17 0.081 0.770 0.965- 348 1.47 157 1.67 149 1.71 156 1.73
18 0.223 0.714 0.365- 139 1.65 148 1.67 180 1.70 152 1.71
19 0.071 0.895 0.116- 151 1.67 210 1.73 149 1.73 70 1.96
20 0.198 0.794 0.206- 343 1.48 150 1.65 151 1.66 148 1.67
21 0.079 0.738 0.497- 153 1.68 152 1.73 88 1.97 86 1.99
22 0.241 0.742 0.851- 185 1.71 156 1.74 144 1.75 87 1.94
23 0.073 0.888 0.649- 155 1.68 215 1.70 74 1.86 88 1.96
24 0.230 0.923 0.750- 155 1.67 154 1.68 87 1.94 89 1.98
25 0.487 0.122 0.019- 158 1.67 98 1.87 97 1.93 91 1.94
26 0.596 0.096 0.384- 189 1.74 105 1.94 90 1.96 94 2.01
27 0.394 0.253 0.138- 165 1.65 131 1.70 91 1.92 93 1.96
28 0.584 0.249 0.238- 159 1.75 92 1.93 90 1.96 93 1.97
29 0.411 0.123 0.500- 162 1.68 160 1.71 95 1.93 94 1.98
30 0.610 0.131 0.862- 196 1.66 161 1.68 182 1.74 97 1.90
31 0.414 0.263 0.629- 162 1.67 171 1.68 164 1.75 76 1.97
32 0.589 0.261 0.721- 163 1.66 161 1.70 164 1.72 96 1.91
33 0.366 0.392 0.021- 165 1.66 167 1.67 175 1.67 103 1.86
34 0.557 0.379 0.395- 201 1.68 166 1.68 99 1.93 92 1.95
35 0.357 0.553 0.096- 170 1.65 167 1.66 176 1.68 80 1.97
36 0.380 0.403 0.503- 173 1.69 171 1.71 100 1.92 99 1.94
37 0.675 0.397 0.803- 344 1.48 172 1.65 206 1.66 163 1.68
38 0.366 0.570 0.591- 173 1.68 145 1.70 102 1.85 107 1.96
39 0.630 0.581 0.791- 345 1.48 174 1.65 172 1.69 101 1.95
40 0.387 0.692 0.971- 184 1.67 177 1.68 176 1.69 185 1.75
41 0.590 0.748 0.399- 168 1.67 212 1.72 179 1.74 104 1.95
42 0.605 0.912 0.273- 178 1.66 104 1.92 105 1.99 106 1.99
43 0.397 0.731 0.450- 350 1.49 180 1.73 179 1.78 107 1.91
44 0.582 0.704 0.919- 181 1.56 174 1.70 216 1.80 184 1.91
45 0.408 0.972 0.640- 108 1.88 95 1.93 89 1.96 109 1.99
46 0.593 0.013 0.723- 182 1.60 183 1.60 109 1.89
47 0.757 0.088 0.980- 195 1.70 196 1.73 111 1.96 110 2.02
48 0.908 0.094 0.368- 186 1.67 188 1.72 73 1.97 121 2.01
49 0.742 0.245 0.123- 159 1.75 115 1.96 111 1.96 113 2.01
50 0.912 0.247 0.257- 187 1.68 186 1.69 112 1.95 113 1.97
51 0.758 0.087 0.490- 192 1.65 188 1.67 189 1.67 190 1.69
52 0.916 0.088 0.870- 195 1.71 191 1.72 78 1.93 124 1.97
53 0.764 0.227 0.618- 202 1.67 192 1.69 114 1.93 96 1.94
54 0.928 0.239 0.749- 193 1.66 194 1.71 191 1.72 114 1.95
55 0.750 0.386 0.962- 206 1.69 116 1.87 120 1.93 115 1.94
56 0.923 0.390 0.376- 200 1.65 197 1.66 187 1.67 141 1.70
57 0.789 0.645 0.178- 346 1.48 169 1.64 207 1.69 199 1.71
58 0.915 0.532 0.261- 198 1.65 197 1.68 199 1.70 117 1.86
59 0.928 0.397 0.856- 193 1.69 147 1.70 120 1.91 118 2.04
60 0.764 0.634 0.648- 203 1.64 205 1.68 213 1.72 101 1.92
61 0.929 0.588 0.733- 205 1.68 204 1.70 119 1.97 118 2.05
62 0.745 0.736 0.020- 216 1.68 209 1.69 207 1.72 126 2.06
63 0.893 0.789 0.395- 347 1.47 208 1.72 211 1.76 86 1.96
64 0.749 0.906 0.110- 209 1.70 122 1.96 106 1.99 110 2.08
65 0.917 0.913 0.243- 208 1.74 210 1.77 122 1.93 121 1.98
66 0.739 0.772 0.515- 213 1.69 212 1.71 211 1.71 123 1.92
67 0.916 0.757 0.869- 214 1.69 157 1.70 119 1.99 126 2.05
68 0.743 0.945 0.615- 190 1.66 183 1.85 123 1.88 125 1.95
69 0.910 0.906 0.751- 214 1.68 215 1.69 124 1.96 125 1.99
70 0.106 0.992 0.074- 217 1.11 274 1.11 19 1.96 1 2.01
71 0.239 0.156 0.298- 275 1.11 218 1.11 2 1.94 4 1.94
72 0.187 0.329 0.300- 276 1.11 219 1.11 4 1.94 10 1.95
73 1.000 0.096 0.433- 220 1.11 277 1.11 5 1.96 48 1.97
74 0.067 0.975 0.587- 331 1.10 278 1.10 221 1.10 23 1.86
75 0.196 0.302 0.823- 222 1.11 279 1.11 8 1.93 14 1.94
76 0.331 0.262 0.706- 223 1.11 280 1.11 31 1.97 8 2.01
77 0.152 0.112 0.925- 281 1.11 224 1.11 6 1.93 1 1.96
78 0.990 0.051 0.944- 225 1.11 282 1.11 1 1.93 52 1.93
79 0.026 0.468 0.053- 226 1.11 283 1.11 9 1.89 11 1.92
80 0.308 0.578 0.195- 227 1.11 284 1.11 12 1.97 35 1.97
81 0.133 0.560 0.197- 285 1.11 228 1.11 12 1.93 11 1.94
82 0.281 0.453 0.841- 332 1.10 286 1.10 229 1.10 14 1.88
83 0.154 0.413 0.954- 287 1.11 230 1.11 9 1.88 14 1.90
84 0.001 0.622 0.116- 231 1.10 288 1.10 333 1.10 11 1.89
85 0.241 0.016 0.399- 334 1.10 289 1.10 232 1.10 2 1.88
86 0.985 0.790 0.459- 290 1.11 233 1.11 63 1.96 21 1.99
87 0.274 0.838 0.807- 291 1.11 234 1.11 22 1.94 24 1.94
88 0.104 0.800 0.587- 235 1.10 292 1.11 23 1.96 21 1.97
89 0.301 0.967 0.674- 293 1.11 236 1.11 45 1.96 24 1.98
90 0.626 0.169 0.305- 237 1.11 294 1.11 26 1.96 28 1.96
91 0.399 0.174 0.062- 295 1.11 238 1.11 27 1.92 25 1.94
92 0.581 0.346 0.291- 296 1.11 239 1.11 28 1.93 34 1.95
93 0.477 0.231 0.211- 240 1.11 297 1.11 27 1.96 28 1.97
94 0.500 0.139 0.432- 241 1.11 298 1.11 29 1.98 26 2.01
95 0.411 0.020 0.541- 299 1.11 242 1.11 29 1.93 45 1.93
96 0.656 0.231 0.640- 300 1.11 243 1.11 32 1.91 53 1.94
97 0.523 0.159 0.921- 244 1.11 301 1.11 30 1.90 25 1.93
98 0.456 0.021 0.002- 302 1.10 245 1.10 335 1.10 25 1.87
99 0.462 0.422 0.430- 303 1.11 246 1.11 34 1.93 36 1.94
100 0.297 0.364 0.442- 247 1.11 304 1.11 36 1.92 10 1.94
101 0.700 0.647 0.735- 248 1.11 305 1.11 60 1.92 39 1.95
102 0.451 0.555 0.652- 249 1.10 306 1.10 336 1.10 38 1.85
103 0.452 0.415 0.963- 250 1.10 307 1.10 337 1.10 33 1.86
104 0.633 0.837 0.348- 251 1.11 308 1.11 42 1.92 41 1.95
105 0.570 0.002 0.333- 252 1.11 309 1.11 26 1.94 42 1.99
106 0.673 0.942 0.186- 253 1.11 310 1.11 42 1.99 64 1.99
107 0.380 0.667 0.537- 311 1.11 254 1.11 43 1.91 38 1.96
108 0.444 0.871 0.633- 312 1.10 338 1.10 255 1.10 45 1.88
109 0.487 0.024 0.703- 313 1.11 256 1.11 46 1.89 45 1.99
110 0.749 0.979 0.015- 257 1.11 314 1.11 47 2.02 64 2.08
111 0.755 0.143 0.077- 315 1.11 258 1.11 49 1.96 47 1.96
112 0.988 0.212 0.183- 316 1.11 259 1.11 3 1.95 50 1.95
113 0.811 0.268 0.211- 260 1.11 317 1.11 50 1.97 49 2.01
114 0.834 0.204 0.699- 318 1.11 261 1.11 53 1.93 54 1.95
115 0.776 0.313 0.041- 262 1.11 319 1.11 55 1.94 49 1.96
116 0.703 0.468 0.013- 263 1.10 320 1.10 339 1.10 55 1.87
117 0.964 0.605 0.321- 264 1.10 340 1.10 321 1.10 58 1.86
118 0.953 0.482 0.779- 265 1.11 322 1.11 59 2.04 61 2.05
119 0.953 0.667 0.809- 323 1.11 266 1.11 61 1.97 67 1.99
120 0.840 0.426 0.913- 324 1.11 267 1.11 59 1.91 55 1.93
121 0.918 0.019 0.281- 268 1.11 325 1.11 65 1.98 48 2.01
122 0.836 0.881 0.175- 269 1.11 326 1.11 65 1.93 64 1.96
123 0.698 0.861 0.564- 327 1.11 270 1.11 68 1.88 66 1.92
124 0.895 0.009 0.792- 328 1.11 271 1.11 69 1.96 52 1.97
125 0.820 0.898 0.681- 329 1.11 272 1.11 68 1.95 69 1.99
126 0.817 0.733 0.927- 273 1.11 330 1.11 67 2.05 62 2.06
127 0.501 0.594 0.141- 355 1.10 356 1.10 354 1.11 170 1.43
128 0.738 0.488 0.599- 360 1.10 361 1.10 362 1.10 203 1.42
129 0.485 0.904 0.171- 366 1.10 368 1.10 367 1.11 178 1.42
130 0.075 0.153 0.062- 3 1.68 1 1.69
131 0.311 0.253 0.190- 4 1.69 27 1.70
132 0.155 0.237 0.169- 3 1.69 4 1.72
133 0.165 0.151 0.448- 5 1.68 2 1.68
134 0.213 0.150 0.769- 6 1.69 8 1.69
135 0.064 0.196 0.556- 7 1.66 5 1.68
136 0.154 0.257 0.669- 7 1.68 8 1.71
137 0.065 0.305 0.054- 3 1.68 9 1.69
138 0.230 0.481 0.324- 10 1.68 12 1.69
139 0.214 0.631 0.322- 18 1.65 12 1.70
140 0.144 0.415 0.443- 13 1.67 10 1.71
141 0.994 0.408 0.439- 13 1.69 56 1.70
142 0.068 0.347 0.568- 7 1.70 13 1.71
143 0.068 0.499 0.552- 15 1.69 13 1.69
144 0.223 0.677 0.777- 16 1.71 22 1.75
145 0.293 0.590 0.652- 16 1.67 38 1.70
146 0.143 0.601 0.655- 16 1.68 15 1.68
147 0.997 0.377 0.921- 59 1.70 9 1.71
148 0.203 0.781 0.300- 20 1.67 18 1.67
149 0.074 0.836 0.037- 17 1.71 19 1.73
150 0.285 0.814 0.178- 363 0.98 20 1.65
151 0.137 0.861 0.176- 20 1.66 19 1.67
152 0.156 0.727 0.435- 18 1.71 21 1.73
153 0.061 0.651 0.535- 15 1.66 21 1.68
154 0.206 0.996 0.806- 6 1.66 24 1.68
155 0.150 0.897 0.706- 24 1.67 23 1.68
156 0.160 0.764 0.905- 17 1.73 22 1.74
157 0.998 0.776 0.918- 17 1.67 67 1.70
158 0.559 0.119 0.081- 364 0.98 25 1.67
159 0.651 0.250 0.164- 28 1.75 49 1.75
160 0.329 0.141 0.451- 2 1.71 29 1.71
161 0.605 0.196 0.791- 30 1.68 32 1.70
162 0.417 0.186 0.572- 31 1.67 29 1.68
163 0.607 0.345 0.760- 32 1.66 37 1.68
164 0.498 0.261 0.682- 32 1.72 31 1.75
165 0.393 0.335 0.092- 27 1.65 33 1.66
166 0.611 0.457 0.405- 351 0.97 34 1.68
167 0.328 0.471 0.058- 35 1.66 33 1.67
168 0.608 0.676 0.341- 352 0.97 41 1.67
169 0.702 0.624 0.205- 353 0.98 57 1.64
170 0.447 0.538 0.118- 127 1.43 35 1.65
171 0.404 0.340 0.573- 31 1.68 36 1.71
172 0.657 0.490 0.806- 37 1.65 39 1.69
173 0.356 0.488 0.541- 38 1.68 36 1.69
174 0.608 0.622 0.874- 39 1.65 44 1.70
175 0.301 0.348 0.965- 33 1.67 14 1.69
176 0.354 0.621 0.028- 35 1.68 40 1.69
177 0.379 0.772 0.023- 365 0.97 40 1.68
178 0.526 0.876 0.236- 129 1.42 42 1.66
179 0.494 0.736 0.424- 41 1.74 43 1.78
180 0.314 0.721 0.397- 18 1.70 43 1.73
181 0.578 0.780 0.873- 44 1.56
182 0.610 0.050 0.805- 46 1.60 30 1.74
183 0.663 0.983 0.672- 46 1.60 68 1.85
184 0.479 0.681 0.949- 40 1.67 44 1.91
185 0.315 0.706 0.903- 22 1.71 40 1.75
186 0.899 0.174 0.317- 48 1.67 50 1.69
187 0.941 0.320 0.313- 56 1.67 50 1.68
188 0.830 0.083 0.427- 51 1.67 48 1.72
189 0.674 0.089 0.445- 51 1.67 26 1.74
190 0.762 0.012 0.551- 68 1.66 51 1.69
191 0.938 0.166 0.815- 52 1.72 54 1.72
192 0.769 0.162 0.547- 51 1.65 53 1.69
193 0.920 0.319 0.800- 54 1.66 59 1.69
194 0.000 0.252 0.685- 7 1.70 54 1.71
195 0.836 0.099 0.924- 47 1.70 52 1.71
196 0.685 0.116 0.918- 30 1.66 47 1.73
197 0.893 0.464 0.325- 56 1.66 58 1.68
198 0.978 0.489 0.206- 58 1.65 11 1.67
199 0.845 0.570 0.206- 58 1.70 57 1.71
200 0.848 0.366 0.427- 357 0.98 56 1.65
201 0.586 0.310 0.455- 358 0.97 34 1.68
202 0.791 0.310 0.580- 359 0.97 53 1.67
203 0.737 0.568 0.587- 128 1.42 60 1.64
204 0.995 0.586 0.661- 15 1.65 61 1.70
205 0.848 0.609 0.686- 61 1.68 60 1.68
206 0.691 0.361 0.889- 37 1.66 55 1.69
207 0.781 0.672 0.086- 57 1.69 62 1.72
208 0.909 0.856 0.324- 63 1.72 65 1.74
209 0.737 0.822 0.063- 62 1.69 64 1.70
210 0.994 0.903 0.178- 19 1.73 65 1.77
211 0.814 0.793 0.456- 66 1.71 63 1.76
212 0.658 0.742 0.470- 66 1.71 41 1.72
213 0.764 0.711 0.586- 66 1.69 60 1.72
214 0.901 0.834 0.813- 69 1.68 67 1.69
215 0.992 0.889 0.701- 69 1.69 23 1.70
216 0.658 0.708 0.988- 62 1.68 44 1.80
217 0.123 0.025 0.125- 70 1.11
218 0.188 0.121 0.283- 71 1.11
219 0.140 0.295 0.326- 72 1.11
220 0.979 0.074 0.489- 73 1.11
221 0.117 0.981 0.551- 74 1.10
222 0.158 0.264 0.856- 75 1.11
223 0.333 0.323 0.723- 76 1.11
224 0.114 0.157 0.901- 77 1.11
225 0.950 0.024 0.985- 78 1.11
226 0.030 0.513 0.009- 79 1.11
227 0.359 0.571 0.232- 80 1.11
228 0.160 0.591 0.149- 81 1.11
229 0.335 0.434 0.814- 82 1.10
230 0.133 0.461 0.918- 83 1.11
231 0.041 0.653 0.080- 84 1.10
232 0.239 0.992 0.457- 85 1.10
233 0.010 0.846 0.446- 86 1.11
234 0.302 0.866 0.856- 87 1.11
235 0.114 0.755 0.630- 88 1.10
236 0.280 0.941 0.620- 89 1.11
237 0.654 0.130 0.264- 90 1.11
238 0.367 0.125 0.086- 91 1.11
239 0.640 0.368 0.286- 92 1.11
240 0.471 0.168 0.212- 93 1.11
241 0.519 0.196 0.449- 94 1.11
242 0.465 0.998 0.517- 95 1.11
243 0.634 0.263 0.589- 96 1.11
244 0.474 0.157 0.882- 97 1.11
245 0.505 0.985 0.984- 98 1.10
246 0.429 0.436 0.378- 99 1.11
247 0.263 0.328 0.481- 100 1.11
248 0.739 0.672 0.779- 101 1.11
249 0.458 0.603 0.692- 102 1.10
250 0.496 0.441 1.000- 103 1.10
251 0.656 0.871 0.395- 104 1.11
252 0.535 0.970 0.375- 105 1.11
253 0.631 0.976 0.153- 106 1.11
254 0.424 0.691 0.577- 107 1.11
255 0.453 0.848 0.691- 108 1.10
256 0.486 0.085 0.685- 109 1.11
257 0.791 0.948 0.979- 110 1.11
258 0.810 0.124 0.101- 111 1.11
259 0.013 0.163 0.214- 112 1.11
260 0.775 0.255 0.261- 113 1.11
261 0.796 0.199 0.750- 114 1.11
262 0.817 0.273 0.014- 115 1.11
263 0.689 0.515 0.974- 116 1.10
264 0.930 0.617 0.373- 117 1.10
265 0.956 0.448 0.726- 118 1.11
266 0.005 0.694 0.784- 119 1.11
267 0.868 0.461 0.959- 120 1.11
268 0.876 0.046 0.242- 121 1.11
269 0.870 0.843 0.137- 122 1.11
270 0.659 0.835 0.606- 123 1.11
271 0.831 0.005 0.797- 124 1.11
272 0.780 0.867 0.719- 125 1.11
273 0.815 0.671 0.917- 126 1.11
274 0.162 0.972 0.051- 70 1.11
275 0.287 0.126 0.270- 71 1.11
276 0.156 0.366 0.259- 72 1.11
277 0.035 0.049 0.410- 73 1.11
278 0.060 0.027 0.621- 74 1.10
279 0.156 0.344 0.798- 75 1.11
280 0.358 0.233 0.755- 76 1.11
281 0.194 0.146 0.959- 77 1.11
282 0.015 0.002 0.913- 78 1.11
283 0.964 0.460 0.061- 79 1.11
284 0.301 0.641 0.192- 80 1.11
285 0.103 0.608 0.227- 81 1.11
286 0.242 0.472 0.795- 82 1.10
287 0.183 0.442 0.002- 83 1.11
288 0.988 0.659 0.165- 84 1.10
289 0.291 0.991 0.370- 85 1.10
290 0.960 0.797 0.517- 86 1.11
291 0.323 0.820 0.771- 87 1.11
292 0.163 0.821 0.575- 88 1.11
293 0.279 0.027 0.670- 89 1.11
294 0.676 0.200 0.331- 90 1.11
295 0.362 0.194 0.014- 91 1.11
296 0.548 0.384 0.252- 92 1.11
297 0.452 0.251 0.266- 93 1.11
298 0.471 0.150 0.376- 94 1.11
299 0.367 0.990 0.507- 95 1.11
300 0.637 0.172 0.628- 96 1.11
301 0.535 0.221 0.928- 97 1.11
302 0.431 0.995 0.054- 98 1.10
303 0.485 0.478 0.448- 99 1.11
304 0.327 0.323 0.405- 100 1.11
305 0.659 0.694 0.724- 101 1.11
306 0.444 0.503 0.687- 102 1.10
307 0.438 0.456 0.917- 103 1.10
308 0.684 0.807 0.326- 104 1.11
309 0.526 0.026 0.293- 105 1.11
310 0.710 0.987 0.212- 106 1.11
311 0.327 0.698 0.555- 107 1.11
312 0.404 0.834 0.603- 108 1.10
313 0.467 0.025 0.763- 109 1.11
314 0.693 0.960 0.992- 110 1.11
315 0.713 0.106 0.107- 111 1.11
316 0.949 0.184 0.142- 112 1.11
317 0.811 0.332 0.209- 113 1.11
318 0.850 0.143 0.688- 114 1.11
319 0.813 0.354 0.073- 115 1.11
320 0.739 0.490 0.059- 116 1.10
321 0.018 0.580 0.341- 117 1.10
322 0.014 0.495 0.791- 118 1.11
323 0.976 0.632 0.857- 119 1.11
324 0.814 0.470 0.876- 120 1.11
325 0.973 0.041 0.259- 121 1.11
326 0.804 0.841 0.211- 122 1.11
327 0.660 0.887 0.521- 123 1.11
328 0.903 0.041 0.738- 124 1.11
329 0.838 0.853 0.640- 125 1.11
330 0.777 0.756 0.883- 126 1.11
331 0.017 0.970 0.550- 74 1.10
332 0.294 0.503 0.877- 82 1.10
333 0.947 0.615 0.083- 84 1.10
334 0.190 0.996 0.369- 85 1.10
335 0.413 0.019 0.957- 98 1.10
336 0.503 0.549 0.618- 102 1.10
337 0.476 0.363 0.937- 103 1.10
338 0.499 0.869 0.603- 108 1.10
339 0.649 0.448 0.039- 116 1.10
340 0.976 0.660 0.292- 117 1.10
341 0.061 0.246 0.419- 5 1.49
342 0.231 0.718 0.641- 16 1.48
343 0.170 0.721 0.171- 20 1.48
344 0.745 0.387 0.756- 37 1.48
345 0.561 0.574 0.744- 39 1.48
346 0.822 0.711 0.219- 57 1.48
347 0.874 0.720 0.351- 63 1.47
348 0.086 0.696 0.003- 17 1.47
349 0.297 0.088 0.869- 6 1.50
350 0.388 0.812 0.476- 43 1.49
351 0.664 0.455 0.387- 166 0.97
352 0.586 0.627 0.355- 168 0.97
353 0.681 0.644 0.253- 169 0.98
354 0.488 0.616 0.199- 127 1.11
355 0.558 0.567 0.143- 127 1.10
356 0.503 0.642 0.101- 127 1.10
357 0.856 0.343 0.477- 200 0.98
358 0.625 0.276 0.434- 201 0.97
359 0.751 0.339 0.553- 202 0.97
360 0.723 0.461 0.544- 128 1.10
361 0.795 0.468 0.617- 128 1.10
362 0.695 0.471 0.642- 128 1.10
363 0.302 0.803 0.126- 150 0.98
364 0.583 0.167 0.097- 158 0.98
365 0.427 0.800 0.024- 177 0.97
366 0.428 0.880 0.172- 129 1.10
367 0.481 0.967 0.172- 129 1.11
368 0.514 0.888 0.117- 129 1.10
LATTYP: Found a simple cubic cell.
ALAT = 17.5000000000
Lattice vectors:
A1 = ( 17.5000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.5000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5000000000)
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 : 5359.3750
direct lattice vectors reciprocal lattice vectors
17.500000000 0.000000000 0.000000000 0.057142857 0.000000000 0.000000000
0.000000000 17.500000000 0.000000000 0.000000000 0.057142857 0.000000000
0.000000000 0.000000000 17.500000000 0.000000000 0.000000000 0.057142857
length of vectors
17.500000000 17.500000000 17.500000000 0.057142857 0.057142857 0.057142857
position of ions in fractional coordinates (direct lattice)
0.079037080 0.077446360 0.002645780
0.245886770 0.123058510 0.403283630
0.074790230 0.232417830 0.116091760
0.226852760 0.247362770 0.236110880
0.073871220 0.174675750 0.462971900
0.216935070 0.084312830 0.840240820
0.071224690 0.264886140 0.620681870
0.222288290 0.240052410 0.736163770
0.059703850 0.382297070 0.996583110
0.215639830 0.402627760 0.377727910
0.040749470 0.526313630 0.145054150
0.221074080 0.554507320 0.262298830
0.068227890 0.416950220 0.500543930
0.237099840 0.372919710 0.897987000
0.066737520 0.582690110 0.600321530
0.222972370 0.645980730 0.684082700
0.081121890 0.770422800 0.964571330
0.222554440 0.714306300 0.365479010
0.070909580 0.894854010 0.116426060
0.197529090 0.793561310 0.205724290
0.078677870 0.737526200 0.496961760
0.240511940 0.741715080 0.850936950
0.073297440 0.888328020 0.648987830
0.230116320 0.922523240 0.750218950
0.486767870 0.122106270 0.018719560
0.595725620 0.096376570 0.384427260
0.393823920 0.252535910 0.138129400
0.584306300 0.248789040 0.238104020
0.410993280 0.123019480 0.500472800
0.609794920 0.131343910 0.862130440
0.413757120 0.262741050 0.629270980
0.588672280 0.260810910 0.720692790
0.365746920 0.391528960 0.020865550
0.557328510 0.378631730 0.394711170
0.356575540 0.553041620 0.095796900
0.380319060 0.403452320 0.502526060
0.674681140 0.396936690 0.803272640
0.365688750 0.570090590 0.590872200
0.630437170 0.581056130 0.791379250
0.387054250 0.691717280 0.971003220
0.589841960 0.748252390 0.399485210
0.605351600 0.912274080 0.272869130
0.396714450 0.730998190 0.450391260
0.582087990 0.703512600 0.919016680
0.407935890 0.972196980 0.640176920
0.592961130 0.013239510 0.722762620
0.757088140 0.088197760 0.979640110
0.908234220 0.093819920 0.368311190
0.742203810 0.244595490 0.122597970
0.912448360 0.247427470 0.256552690
0.758341040 0.087164080 0.489957460
0.916263230 0.087503110 0.869519240
0.764400480 0.227194150 0.617599590
0.927669250 0.238603000 0.749414000
0.749821620 0.386200770 0.961901790
0.923057070 0.389902020 0.375588690
0.788828950 0.644986490 0.177922540
0.915159800 0.532342270 0.261273840
0.928442300 0.397217670 0.855657090
0.764204660 0.634466920 0.647647750
0.929417620 0.587605710 0.733102380
0.744547570 0.735579890 0.019625980
0.893478530 0.789176250 0.394627710
0.749157570 0.906443600 0.109541570
0.917055260 0.913285130 0.243036290
0.738828560 0.771588810 0.515399110
0.916268520 0.756657300 0.869370680
0.743266650 0.944529440 0.614973840
0.910266830 0.906099140 0.750525200
0.106316470 0.992208640 0.074208710
0.238760160 0.156077940 0.297851720
0.186529020 0.329057610 0.299600340
0.999902390 0.095916580 0.433450230
0.066589430 0.974691030 0.587244640
0.196169030 0.302135080 0.823413550
0.330844900 0.261816330 0.705786580
0.152355340 0.112014550 0.925076570
0.989729890 0.051245030 0.943742660
0.026399380 0.467939020 0.053378980
0.308131800 0.577787020 0.194662580
0.132609380 0.560392550 0.197110200
0.281122350 0.452645990 0.840959710
0.153548570 0.413278980 0.953964670
0.000582590 0.621830930 0.115516710
0.241048820 0.016073670 0.399290730
0.985019010 0.789595940 0.458893560
0.274047110 0.837820590 0.806955650
0.104230780 0.800236230 0.586821180
0.301010180 0.967345300 0.674100790
0.626301150 0.169213820 0.305212840
0.398546580 0.174046690 0.061862120
0.581084520 0.345920290 0.290618100
0.476593700 0.231466060 0.210822470
0.499707950 0.138647080 0.431595510
0.410728800 0.020362040 0.540791120
0.655654470 0.231366650 0.639746560
0.522902720 0.158718380 0.921367160
0.456419290 0.020729750 0.002426950
0.462460510 0.421643940 0.430321510
0.297379690 0.364390390 0.441946970
0.700178980 0.647207260 0.735494100
0.450618290 0.555049480 0.652167820
0.451764310 0.414909180 0.963256510
0.632699290 0.836770690 0.347686800
0.569948520 0.001944080 0.332697200
0.673020510 0.942355520 0.186309040
0.380409960 0.667250880 0.537433190
0.443977590 0.871363480 0.633109050
0.487264120 0.023820400 0.702759230
0.749246010 0.978733640 0.015204000
0.754681720 0.143149920 0.077084260
0.988191360 0.212396730 0.182845170
0.811448500 0.268433410 0.211015750
0.834284050 0.203530870 0.699306670
0.775832970 0.313417930 0.041275270
0.702713900 0.467789130 0.012598830
0.963768860 0.605243330 0.321403860
0.952547680 0.482222960 0.779374540
0.952722790 0.667113740 0.809130620
0.840432020 0.426112040 0.913150690
0.918227730 0.019476770 0.281443260
0.836439050 0.880894600 0.174775800
0.698110790 0.861356130 0.564116280
0.894551880 0.008522390 0.792318090
0.820430890 0.898247060 0.681005390
0.817189350 0.733295880 0.926838090
0.501270330 0.594061210 0.141271540
0.737820890 0.488123250 0.598949340
0.485409540 0.904479850 0.171111580
0.075454110 0.153472450 0.061739030
0.311189250 0.252764230 0.189633950
0.155368360 0.237153630 0.169084470
0.165348910 0.150613490 0.448027520
0.213101540 0.149659520 0.769189960
0.064111710 0.195841380 0.555849220
0.153814930 0.257033410 0.668718760
0.064726390 0.304921760 0.054303830
0.230310380 0.481255150 0.324172280
0.214375340 0.630641970 0.322430510
0.144097060 0.414737970 0.443169640
0.994203640 0.407539060 0.439025760
0.067536130 0.346521410 0.568020670
0.067543750 0.499061520 0.551732240
0.223484840 0.676909790 0.776938800
0.293101970 0.589532890 0.652450990
0.143415580 0.601071350 0.655188830
0.997192320 0.377083890 0.921358240
0.203417140 0.781303490 0.300089540
0.073601870 0.835855820 0.036979720
0.285088610 0.814062580 0.178208020
0.137293540 0.860665230 0.176292380
0.155526860 0.727357250 0.435471680
0.060761900 0.651193900 0.534639070
0.206406860 0.996380680 0.806344780
0.149644220 0.896816500 0.706371450
0.160117800 0.763767490 0.905093930
0.998466230 0.776079870 0.917513440
0.558794460 0.119225360 0.081144830
0.651115310 0.249850660 0.163742270
0.328750860 0.141247850 0.451338710
0.605127750 0.195888010 0.790958620
0.417121460 0.186335910 0.572442390
0.606653930 0.345184750 0.760121630
0.498446680 0.261346200 0.682095710
0.392724500 0.334510650 0.091543580
0.611426280 0.457056470 0.405287130
0.327832490 0.470757120 0.058189430
0.607903380 0.675593840 0.340522500
0.701595140 0.624168010 0.205276730
0.447125770 0.537554060 0.117732090
0.403725060 0.340217860 0.573327200
0.656935420 0.489512260 0.806427150
0.355553140 0.488475070 0.540941050
0.608145990 0.621959750 0.873563320
0.301447150 0.347533330 0.965495590
0.353938160 0.621398520 0.028075960
0.379196600 0.771510830 0.023397880
0.525895820 0.876301410 0.235539330
0.494496330 0.735723200 0.423613100
0.314401970 0.721025590 0.396635010
0.577550020 0.779551540 0.873022440
0.610234950 0.050025410 0.804928760
0.663060800 0.983067500 0.671905310
0.479496140 0.680926970 0.948972160
0.314543600 0.705664990 0.903232730
0.899043800 0.173740840 0.317452730
0.940796540 0.320378740 0.312559190
0.830176260 0.083020830 0.426953100
0.673871420 0.089192980 0.445070320
0.761545130 0.012389360 0.551180140
0.938165800 0.166134800 0.815060110
0.768668990 0.161604640 0.546977920
0.920039490 0.318715590 0.799624400
0.000002940 0.251834740 0.685157250
0.835933470 0.099409820 0.924091230
0.684781520 0.116474870 0.918128570
0.893279630 0.463991890 0.324630040
0.977793280 0.489059290 0.205950810
0.845462460 0.570412810 0.205749110
0.847904140 0.365859490 0.426905760
0.586352870 0.310278620 0.455146840
0.790938400 0.310283570 0.579557490
0.737181220 0.568305260 0.586762120
0.994719740 0.585893800 0.661363900
0.848315960 0.608933770 0.686453730
0.690948670 0.361024400 0.889265910
0.780759790 0.672479020 0.085852930
0.909033050 0.855982450 0.323862320
0.737276820 0.821752000 0.063235660
0.994273550 0.902625770 0.178434280
0.813980060 0.792577310 0.456390230
0.657699810 0.741729540 0.470159850
0.764429290 0.711095470 0.586310840
0.900736800 0.834133380 0.813372790
0.991570400 0.888781080 0.701458690
0.658224200 0.708008260 0.987968930
0.122732550 0.025462840 0.125457290
0.188272490 0.120742780 0.282603140
0.140373800 0.294759870 0.326487140
0.979236910 0.073505430 0.488761450
0.117426410 0.980926930 0.550760330
0.157718570 0.263690040 0.855581800
0.332631070 0.322836030 0.723126990
0.114209970 0.156511320 0.900708000
0.950115390 0.023553560 0.984579400
0.030456830 0.513104110 0.009124580
0.358897300 0.571123270 0.231945890
0.160276360 0.590937340 0.148853320
0.334786370 0.434128390 0.813760300
0.133358870 0.461378230 0.917933430
0.041255020 0.653028750 0.079537710
0.238651870 0.992219260 0.457459550
0.010093840 0.846421940 0.446052720
0.301893890 0.866255860 0.856281290
0.114051010 0.755352950 0.630041390
0.280153670 0.940662560 0.620244150
0.654148480 0.129944000 0.264035060
0.366857780 0.124732270 0.085836620
0.640170450 0.368497700 0.286249800
0.470824830 0.168338830 0.212429570
0.518760220 0.196381410 0.449362590
0.465052030 0.997610200 0.517389430
0.633749750 0.262822240 0.589182260
0.473796240 0.157243140 0.881507510
0.504537690 0.984567070 0.984122420
0.429051280 0.435592210 0.378335710
0.263149230 0.328188040 0.481015870
0.738667580 0.671735450 0.779218020
0.458352800 0.603155920 0.691724090
0.495746280 0.440935010 0.999754060
0.655928330 0.871193600 0.395258840
0.534840940 0.970230490 0.374966980
0.630693110 0.975955430 0.153023850
0.424442960 0.690808860 0.576674480
0.452581250 0.847759930 0.690903800
0.486231480 0.084981590 0.685348150
0.790795360 0.947981280 0.978649540
0.810322120 0.123659620 0.100742760
0.012935260 0.163097040 0.214154930
0.774703150 0.255044650 0.260785330
0.796210010 0.198895250 0.749794170
0.816844150 0.273256740 0.014335000
0.688635430 0.515348350 0.974001800
0.930111010 0.617388450 0.372855630
0.955571400 0.448052450 0.726176310
0.004646110 0.693924190 0.784465230
0.867855150 0.460648020 0.958755800
0.876073940 0.045729880 0.241982300
0.869875720 0.842830440 0.137022620
0.658852080 0.834624350 0.605940360
0.831378890 0.004719300 0.796651730
0.779953330 0.866959630 0.718786840
0.815422980 0.670650790 0.916971260
0.161720750 0.971595060 0.051207870
0.286720940 0.125648070 0.269989280
0.155541060 0.366153170 0.258834420
0.035195440 0.048757790 0.410278850
0.060459180 0.027235230 0.621228200
0.155925040 0.344475960 0.798411530
0.358494040 0.232842110 0.755014240
0.194165350 0.145509560 0.958989970
0.015226870 0.001929300 0.912772570
0.963940730 0.459973300 0.060667300
0.300966280 0.640732770 0.191726790
0.102657450 0.607661500 0.226955340
0.242495200 0.471701310 0.795095900
0.182940760 0.441675310 0.002326350
0.988322690 0.658675790 0.164938730
0.291119100 0.991372970 0.370329460
0.960034020 0.797181180 0.516666930
0.323036360 0.820217230 0.770888380
0.162915790 0.821167180 0.575181080
0.278868410 0.026519820 0.670229310
0.675675560 0.199961340 0.330558820
0.362237860 0.194481550 0.014310860
0.548224880 0.383908260 0.252114130
0.452458370 0.250574120 0.266310050
0.470596190 0.150010000 0.376316380
0.366532200 0.989755020 0.507459600
0.636889610 0.171973470 0.627835480
0.534872560 0.220691240 0.927560100
0.430837910 0.995159330 0.053755260
0.485013690 0.477907460 0.448444620
0.327295930 0.322574200 0.404922580
0.658949660 0.693890030 0.723668120
0.444444410 0.502838270 0.686609520
0.438370210 0.455805550 0.917485200
0.683835310 0.806506650 0.325618140
0.526099370 0.025915210 0.293305440
0.709763700 0.987345110 0.212094680
0.327419450 0.697526370 0.554986170
0.403800770 0.833991580 0.602634800
0.467430350 0.024706470 0.762809480
0.693390560 0.959658590 0.991896410
0.713028540 0.105953840 0.106839850
0.949218700 0.184186030 0.141521610
0.810503140 0.331812470 0.208527180
0.849872210 0.143279640 0.687620990
0.813281940 0.353798520 0.072932120
0.739044030 0.490364100 0.058716150
0.018181760 0.580127070 0.340606420
0.013653040 0.495093680 0.791069690
0.976233230 0.632317100 0.856651110
0.813926160 0.470199190 0.876107870
0.973281460 0.041384500 0.258760810
0.803575290 0.840512360 0.210956860
0.660141950 0.887423130 0.520917700
0.902852320 0.040785520 0.738388710
0.838154940 0.852996010 0.640274350
0.776984740 0.755933040 0.883246440
0.016510570 0.969696790 0.549586160
0.294206520 0.502633980 0.876816130
0.947364170 0.615118030 0.082751200
0.189874410 0.996303510 0.368571460
0.412768580 0.018878240 0.957056570
0.503011320 0.549402130 0.617825450
0.475803150 0.363288130 0.936575820
0.499171060 0.868693330 0.603001420
0.649003950 0.448192400 0.038970900
0.975822470 0.659505430 0.292404660
0.060512950 0.245915650 0.418632820
0.230576660 0.718024840 0.640543540
0.170423430 0.721090110 0.171339950
0.744543260 0.387082240 0.756309950
0.560803140 0.574032770 0.744409760
0.821749930 0.711147990 0.219387650
0.873788530 0.720039980 0.351056720
0.086406770 0.695813550 0.002646880
0.297351510 0.088469370 0.869194850
0.388169850 0.811573250 0.475914630
0.663723100 0.454969740 0.386635340
0.585977520 0.626630440 0.355282500
0.680509240 0.643772930 0.253282640
0.487737230 0.616148120 0.198857770
0.558103270 0.567473690 0.142980150
0.503305170 0.642272660 0.100853990
0.855684440 0.343449970 0.477367900
0.624807480 0.276218880 0.433931820
0.751351530 0.338752170 0.552818090
0.722857400 0.461078510 0.544106590
0.794522470 0.467565220 0.617041550
0.695128000 0.471042730 0.642044130
0.301615700 0.802756780 0.125997660
0.582905100 0.167074630 0.096933090
0.426761880 0.800291470 0.023512260
0.427530810 0.879959210 0.172267440
0.480576860 0.967456280 0.171859610
0.514137920 0.887717060 0.117495800
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
----------------------------------------------------------------------------------------
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)
0.057142857 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.057142857 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.057142857 0.000000000 0.000000000 1.000000000
Length of vectors
0.057142857 0.057142857 0.057142857
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
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 1560
number of dos NEDOS = 301 number of ions NIONS = 368
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1549 max aug-charges IRDMAX= 4747
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 60 87 152
NGX,Y,Z is equivalent to a cutoff of 8.55, 8.55, 8.55 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.10, 17.10, 17.10 a.u.
SYSTEM = Optical Spectra via Time Evolution Z-ax
POSCAR = Optical Spectra via Time Evolution Z-ax
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 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. 28.54 28.54 28.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # 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
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= -0.700E-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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1190.0000 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 = 0.16E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.56 98.28
Fermi-wavevector in a.u.,A,eV,Ry = 0.991332 1.873346 13.370976 0.982739
Thomas-Fermi vector in A = 2.123066
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
Response functions by sum over occupied states:
ALGO = TIMEEV selected many-body perturbation algorithm
LFINITE_TEMPERATURE = F use finite temperature formalism
LFXC = T include DFT xc kernel in TD-HF and W
LADDER = F particle hole ladder diagrams for BSE/TD-HF and W (Nano-quanta)
LRPAFORCE = F calculate RPA forces
LHARTREE = T include Hartree terms (bubbles-RPA) in BSE/TD-HF
IBSE = 0 BSE modus: 0 exact, 1 time-evolution (store matrix), 10 time-evolution (implicit)
KPOINT = -1 0 0 0 k-point index at which BSE equation is solved (and G at which response is eval.)
LTRIPLET = F triplet instead of singlet excitation (BSE only)
LRSRPA = F range separated RPA (total - short) in ACFDT
LTCTC = F use test-charge test-charge for self-energy (with ALGO=QPBSE)
LTCTE = F use test-charge test-electron dielectric function
LTETE = F use test-electron test-electron dielectric function
LFXCEPS = F determine f_xc=epsilon-1/Xi Sharma and Gross kernel
LFXHEG = F model exchange using f_x(G,k_F) from free electron gas
NATURALO = 2 0 natural orbitals, 1 only virtual, 2 only occupied-virtual rotation
LHOLEGF = F use holes in self-consistent GW
L2ORDER = F 2nd order terms only
LDMP1 = F first order term in ACFDT routine is calculated
LMP2LT = F use LT MP2
LSMP2LT = F use stochastic LT MP2
LGWLF = F use W potentials for exchange like diagrams
ENCUTGW = -2.0 cutoff for response function in eV
ENCUTGWSOFT = -2.0 soft cutoff for Coulomb kernel in GW response function in eV
ENCUTLF = -1.0 cutoff for local field effects
LESF_SPLINES = F tricubic splines for electronic structure factor S(q+G)
LMAXMP2 = -1 maximum L for one center terms
SCISSOR = 0.0 scissor correction
NOMEGA = 0 number of frequencies
NOMEGAR = 0 number of frequencies along real axis
NBANDSGW = -1 number of bands for which selfenergy shift is calculated
NBANDSGWLOW = 1 lowest band included in GW (to exclude core correlation)
NBANDSO = -1 number of bands for electron-hole treatment (occupied)
NBANDSV = -1 number of bands for electron-hole treatment (virtual)
NELM = 1 number of iterations in solving QP/BSE equation
NELMHF = 1 number of iterations in the inner HF iteration
DIM = 3 dimensionality of system (0=0D molecules, 3=3D)
IEPSILON = 3 cartesion direction for which dielectric function is calculated (4=all)
ANTIRES = 0 antiresonant part (0) no TDA (1) w=0 exact (2) accurate
OMEGAMAX = -30.0 maximum frequency
OMEGAMIN = -30.0 minimum frequency
OMEGATL =-200.0 maximum frequency of tail
OMEGAGRID = 0 grid type (0 default)
CSHIFT = 0.1 complex shift used in evaluation of response functions
LSELFENERGY = F calculate selfenergy instead of QP shifts
LSPECTRAL = F use spectral functions
LSPECTRALGW = F use spectral functions to calculate int dz G(w-z) W(z) (more accurate)
LSINGLES = F calculate the singles contribution to the correlation energy
LFERMIGW = F update Fermi-energy in the Greens function
ODDONLYGW = F avoid all even points for polarizability
EVENONLYGW = F avoid all odd points for polarizability
NKREDLFX = 1 NKREDLFY = 1 NKREDLFZ = 1
TELESCOPE = 0 use telescope k-point sampling
NTAUPAR = -1 number of TAU groups used in imaginary time calculation
NOMEGAPAR = -1 number of OMEGA groups used in imaginary frequency calculation
DAMP_NEWTON =0.8000 damping for Newton step for position update when RPA forces are used
--------------------------------------------------------------------------------------------------------
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 965
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 : 5359.38
direct lattice vectors reciprocal lattice vectors
17.500000000 0.000000000 0.000000000 0.057142857 0.000000000 0.000000000
0.000000000 17.500000000 0.000000000 0.000000000 0.057142857 0.000000000
0.000000000 0.000000000 17.500000000 0.000000000 0.000000000 0.057142857
length of vectors
17.500000000 17.500000000 17.500000000 0.057142857 0.057142857 0.057142857
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 5359.38
direct lattice vectors reciprocal lattice vectors
17.500000000 0.000000000 0.000000000 0.057142857 0.000000000 0.000000000
0.000000000 17.500000000 0.000000000 0.000000000 0.057142857 0.000000000
0.000000000 0.000000000 17.500000000 0.000000000 0.000000000 0.057142857
length of vectors
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)
0.07903708 0.07744636 0.00264578
0.24588677 0.12305851 0.40328363
0.07479023 0.23241783 0.11609176
0.22685276 0.24736277 0.23611088
0.07387122 0.17467575 0.46297190
0.21693507 0.08431283 0.84024082
0.07122469 0.26488614 0.62068187
0.22228829 0.24005241 0.73616377
0.05970385 0.38229707 0.99658311
0.21563983 0.40262776 0.37772791
0.04074947 0.52631363 0.14505415
0.22107408 0.55450732 0.26229883
0.06822789 0.41695022 0.50054393
0.23709984 0.37291971 0.89798700
0.06673752 0.58269011 0.60032153
0.22297237 0.64598073 0.68408270
0.08112189 0.77042280 0.96457133
0.22255444 0.71430630 0.36547901
0.07090958 0.89485401 0.11642606
0.19752909 0.79356131 0.20572429
0.07867787 0.73752620 0.49696176
0.24051194 0.74171508 0.85093695
0.07329744 0.88832802 0.64898783
0.23011632 0.92252324 0.75021895
0.48676787 0.12210627 0.01871956
0.59572562 0.09637657 0.38442726
0.39382392 0.25253591 0.13812940
0.58430630 0.24878904 0.23810402
0.41099328 0.12301948 0.50047280
0.60979492 0.13134391 0.86213044
0.41375712 0.26274105 0.62927098
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position of ions in cartesian coordinates (Angst):
1.38314890 1.35531130 0.04630115
4.30301847 2.15352392 7.05746352
1.30882902 4.06731203 2.03160580
3.96992330 4.32884848 4.13194040
1.29274635 3.05682562 8.10200825
3.79636372 1.47547453 14.70421435
1.24643208 4.63550745 10.86193272
3.89004508 4.20091717 12.88286597
1.04481737 6.69019872 17.44020443
3.77369703 7.04598580 6.61023842
0.71311573 9.21048852 2.53844762
3.86879640 9.70387810 4.59022952
1.19398808 7.29662885 8.75951877
4.14924720 6.52609492 15.71477250
1.16790660 10.19707693 10.50562678
3.90201648 11.30466277 11.97144725
1.41963307 13.48239900 16.87999827
3.89470270 12.50036025 6.39588268
1.24091765 15.65994518 2.03745605
3.45675908 13.88732293 3.60017507
1.37686272 12.90670850 8.69683080
4.20895895 12.98001390 14.89139662
1.28270520 15.54574035 11.35728703
4.02703560 16.14415670 13.12883162
8.51843773 2.13685973 0.32759230
10.42519835 1.68658997 6.72747705
6.89191860 4.41937842 2.41726450
10.22536025 4.35380820 4.16682035
7.19238240 2.15284090 8.75827400
10.67141110 2.29851842 15.08728270
7.24074960 4.59796838 11.01224215
10.30176490 4.56419093 12.61212383
6.40057110 6.85175680 0.36514713
9.75324892 6.62605528 6.90744548
6.24007195 9.67822835 1.67644575
6.65558355 7.06041560 8.79420605
11.80691995 6.94639207 14.05727120
6.39955312 9.97658532 10.34026350
11.03265048 10.16848228 13.84913687
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7.13887807 17.01344715 11.20309610
10.37681977 0.23169142 12.64834585
13.24904245 1.54346080 17.14370192
15.89409885 1.64184860 6.44544583
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15.96784630 4.32998072 4.48967207
13.27096820 1.52537140 8.57425555
16.03460652 1.53130443 15.21658670
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16.04846705 15.98248977 4.25313507
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13.00716638 16.52926520 10.76204220
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1.86053823 17.36365120 1.29865243
4.17830280 2.73136395 5.21240510
3.26425785 5.75850817 5.24300595
17.49829183 1.67854015 7.58537902
1.16531503 17.05709303 10.27678120
3.43295803 5.28736390 14.40973712
5.78978575 4.58178578 12.35126515
2.66621845 1.96025462 16.18883998
17.32027307 0.89678802 16.51549655
0.46198915 8.18893285 0.93413215
5.39230650 10.11127285 3.40659515
2.32066415 9.80686963 3.44942850
4.91964112 7.92130483 14.71679492
2.68709997 7.23238215 16.69438172
0.01019533 10.88204128 2.02154243
4.21835435 0.28128922 6.98758777
17.23783268 13.81792895 8.03063730
4.79582442 14.66186032 14.12172387
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10.96027013 2.96124185 5.34122470
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10.16897910 6.05360508 5.08581675
8.34038975 4.05065605 3.68939322
8.74488913 2.42632390 7.55292143
7.18775400 0.35633570 9.46384460
11.47395323 4.04891637 11.19556480
9.15079760 2.77757165 16.12392530
7.98733757 0.36277063 0.04247163
8.09305892 7.37876895 7.53062642
5.20414457 6.37683182 7.73407197
12.25313215 11.32612705 12.87114675
7.88582008 9.71336590 11.41293685
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11.07223757 14.64348708 6.08451900
9.97409910 0.03402140 5.82220100
11.77785893 16.49122160 3.26040820
6.65717430 11.67689040 9.40508083
7.76960783 15.24886090 11.07940838
8.52712210 0.41685700 12.29828652
13.11180518 17.12783870 0.26607000
13.20693010 2.50512360 1.34897455
17.29334880 3.71694278 3.19979048
14.20034875 4.69758468 3.69277563
14.59997088 3.56179023 12.23786672
13.57707698 5.48481377 0.72231722
12.29749325 8.18630977 0.22047953
16.86595505 10.59175828 5.62456755
16.66958440 8.43890180 13.63905445
16.67264883 11.67449045 14.15978585
14.70756035 7.45696070 15.98013708
16.06898527 0.34084347 4.92525705
14.63768338 15.41565550 3.05857650
12.21693883 15.07373227 9.87203490
15.65465790 0.14914183 13.86556658
14.35754057 15.71932355 11.91759433
14.30081362 12.83267790 16.21966657
8.77223077 10.39607117 2.47225195
12.91186558 8.54215688 10.48161345
8.49466695 15.82839738 2.99445265
1.32044693 2.68576788 1.08043302
5.44581187 4.42337402 3.31859413
2.71894630 4.15018853 2.95897823
2.89360592 2.63573607 7.84048160
3.72927695 2.61904160 13.46082430
1.12195492 3.42722415 9.72736135
2.69176128 4.49808467 11.70257830
1.13271182 5.33613080 0.95031703
4.03043165 8.42196513 5.67301490
3.75156845 11.03623447 5.64253392
2.52169855 7.25791447 7.75546870
17.39856370 7.13193355 7.68295080
1.18188228 6.06412468 9.94036173
1.18201562 8.73357660 9.65531420
3.91098470 11.84592133 13.59642900
5.12928448 10.31682558 11.41789232
2.50977265 10.51874862 11.46580453
17.45086560 6.59896808 16.12376920
3.55979995 13.67281107 5.25156695
1.28803272 14.62747685 0.64714510
4.98905068 14.24609515 3.11864035
2.40263695 15.06164153 3.08511665
2.72172005 12.72875187 7.62075440
1.06333325 11.39589325 9.35618372
3.61212005 17.43666190 14.11103365
2.61877385 15.69428875 12.36150037
2.80206150 13.36593107 15.83914377
17.47315902 13.58139772 16.05648520
9.77890305 2.08644380 1.42003452
11.39451793 4.37238655 2.86548973
5.75314005 2.47183737 7.89842743
10.58973563 3.42804017 13.84177585
7.29962555 3.26087842 10.01774182
10.61644378 6.04073313 13.30212853
8.72281690 4.57355850 11.93667492
6.87267875 5.85393637 1.60201265
10.69995990 7.99848822 7.09252477
5.73706857 8.23824960 1.01831502
10.63830915 11.82289220 5.95914375
12.27791495 10.92294017 3.59234278
7.82470097 9.40719605 2.06031157
7.06518855 5.95381255 10.03322600
11.49636985 8.56646455 14.11247512
6.22217995 8.54831372 9.46646838
10.64255482 10.88429563 15.28735810
5.27532513 6.08183327 16.89617283
6.19391780 10.87447410 0.49132930
6.63594050 13.50143952 0.40946290
9.20317685 15.33527467 4.12193828
8.65368577 12.87515600 7.41322925
5.50203447 12.61794782 6.94111267
10.10712535 13.64215195 15.27789270
10.67911162 0.87544468 14.08625330
11.60356400 17.20368125 11.75834292
8.39118245 11.91622198 16.60701280
5.50451300 12.34913733 15.80657277
15.73326650 3.04046470 5.55542277
16.46393945 5.60662795 5.46978583
14.52808455 1.45286453 7.47167925
11.79274985 1.56087715 7.78873060
13.32703978 0.21681380 9.64565245
16.41790150 2.90735900 14.26355192
13.45170733 2.82808120 9.57211360
16.10069108 5.57752282 13.99342700
0.00005145 4.40710795 11.99025188
14.62883573 1.73967185 16.17159653
11.98367660 2.03831022 16.06724998
15.63239353 8.11985808 5.68102570
17.11138240 8.55853758 3.60413917
14.79559305 9.98222418 3.60060942
14.83832245 6.40254107 7.47085080
10.26117522 5.42987585 7.96506970
13.84142200 5.42996248 10.14225607
12.90067135 9.94534205 10.26833710
17.40759545 10.25314150 11.57386825
14.84552930 10.65634098 12.01294027
12.09160172 6.31792700 15.56215342
13.66329632 11.76838285 1.50242628
15.90807837 14.97969287 5.66759060
12.90234435 14.38066000 1.10662405
17.39978713 15.79595098 3.12259990
14.24465105 13.87010292 7.98682902
11.50974667 12.98026695 8.22779738
13.37751258 12.44417072 10.26043970
15.76289400 14.59733415 14.23402383
17.35248200 15.55366890 12.27552708
11.51892350 12.39014455 17.28945628
2.14781963 0.44559970 2.19550257
3.29476858 2.11299865 4.94555495
2.45654150 5.15829773 5.71352495
17.13664592 1.28634502 8.55332537
2.05496218 17.16622128 9.63830578
2.76007498 4.61457570 14.97268150
5.82104372 5.64963052 12.65472232
1.99867447 2.73894810 15.76239000
16.62701933 0.41218730 17.23013950
0.53299452 8.97932193 0.15968015
6.28070275 9.99465723 4.05905307
2.80483630 10.34140345 2.60493310
5.85876148 7.59724682 14.24080525
2.33378023 8.07411903 16.06383502
0.72196285 11.42800312 1.39190992
4.17640772 17.36383705 8.00554213
0.17664220 14.81238395 7.80592260
5.28314308 15.15947755 14.98492257
1.99589267 13.21867663 11.02572433
4.90268922 16.46159480 10.85427262
11.44759840 2.27402000 4.62061355
6.42001115 2.18281473 1.50214085
11.20298287 6.44870975 5.00937150
8.23943452 2.94592953 3.71751747
9.07830385 3.43667468 7.86384532
8.13841053 17.45817850 9.05431503
11.09062062 4.59938920 10.31068955
8.29143420 2.75175495 15.42638142
8.82940957 17.22992372 17.22214235
7.50839740 7.62286368 6.62087493
4.60511153 5.74329070 8.41777773
12.92668265 11.75537037 13.63631535
8.02117400 10.55522860 12.10517158
8.67555990 7.71636267 17.49569605
11.47874578 15.24588800 6.91702970
9.35971645 16.97903357 6.56192215
11.03712943 17.07922002 2.67791737
7.42775180 12.08915505 10.09180340
7.92017188 14.83579878 12.09081650
8.50905090 1.48717782 11.99359263
13.83891880 16.58967240 17.12636695
14.18063710 2.16404335 1.76299830
0.22636705 2.85419820 3.74771127
13.55730513 4.46328138 4.56374327
13.93367518 3.48066687 13.12139798
14.29477263 4.78199295 0.25086250
12.05112002 9.01859612 17.04503150
16.27694267 10.80429787 6.52497352
16.72249950 7.84091787 12.70808542
0.08130693 12.14367332 13.72814153
15.18746512 8.06134035 16.77822650
15.33129395 0.80027290 4.23469025
15.22282510 14.74953270 2.39789585
11.52991140 14.60592612 10.60395630
14.54913058 0.08258775 13.94140528
13.64918327 15.17179352 12.57876970
14.26990215 11.73638883 16.04699705
2.83011313 17.00291355 0.89613772
5.01761645 2.19884122 4.72481240
2.72196855 6.40768047 4.52960235
0.61592020 0.85326133 7.17987987
1.05803565 0.47661653 10.87149350
2.72868820 6.02832930 13.97220178
6.27364570 4.07473692 13.21274920
3.39789362 2.54641730 16.78232447
0.26647022 0.03376275 15.97351998
16.86896277 8.04953275 1.06167775
5.26690990 11.21282347 3.35521882
1.79650538 10.63407625 3.97171845
4.24366600 8.25477293 13.91417825
3.20146330 7.72931793 0.04071112
17.29564707 11.52682632 2.88642778
5.09458425 17.34902698 6.48076555
16.80059535 13.95067065 9.04167127
5.65313630 14.35380152 13.49054665
2.85102632 14.37042565 10.06566890
4.88019718 0.46409685 11.72901293
11.82432230 3.49932345 5.78477935
6.33916255 3.40342712 0.25044005
9.59393540 6.71839455 4.41199728
7.91802148 4.38504710 4.66042588
8.23543333 2.62517500 6.58553665
6.41431350 17.32071285 8.88054300
11.14556817 3.00953572 10.98712090
9.36026980 3.86209670 16.23230175
7.53966343 17.41528827 0.94071705
8.48773958 8.36338055 7.84778085
5.72767877 5.64504850 7.08614515
11.53161905 12.14307552 12.66419210
7.77777718 8.79966972 12.01566660
7.67147868 7.97659713 16.05599100
11.96711792 14.11386638 5.69831745
9.20673897 0.45351618 5.13284520
12.42086475 17.27853942 3.71165690
5.72984038 12.20671147 9.71225797
7.06651347 14.59485265 10.54610900
8.18003113 0.43236322 13.34916590
12.13433480 16.79402532 17.35818718
12.47799945 1.85419220 1.86969738
16.61132725 3.22325552 2.47662817
14.18380495 5.80671823 3.64922565
14.87276368 2.50739370 12.03336732
14.23243395 6.19147410 1.27631210
12.93327053 8.58137175 1.02753263
0.31818080 10.15222373 5.96061235
0.23892820 8.66413940 13.84371958
17.08408152 11.06554925 14.99139443
14.24370780 8.22848583 15.33188772
17.03242555 0.72422875 4.52831417
14.06256757 14.70896630 3.69174505
11.55248413 15.52990478 9.11605975
15.79991560 0.71374660 12.92180243
14.66771145 14.92743017 11.20480112
13.59723295 13.22882820 15.45681270
0.28893498 16.96969383 9.61775780
5.14861410 8.79609465 15.34428228
16.57887298 10.76456552 1.44814600
3.32280218 17.43531142 6.45000055
7.22345015 0.33036920 16.74848997
8.80269810 9.61453727 10.81194537
8.32655512 6.35754228 16.39007685
8.73549355 15.20213327 10.55252485
11.35756913 7.84336700 0.68199075
17.07689322 11.54134503 5.11708155
1.05897663 4.30352388 7.32607435
4.03509155 12.56543470 11.20951195
2.98241002 12.61907692 2.99844912
13.02950705 6.77393920 13.23542413
9.81405495 10.04557348 13.02717080
14.38062378 12.44508983 3.83928388
15.29129927 12.60069965 6.14349260
1.51211848 12.17673712 0.04632040
5.20365142 1.54821397 15.21090987
6.79297237 14.20253188 8.32850602
11.61515425 7.96197045 6.76611845
10.25460660 10.96603270 6.21744375
11.90891170 11.26602627 4.43244620
8.53540153 10.78259210 3.48001097
9.76680722 9.93078957 2.50215262
8.80784047 11.23977155 1.76494482
14.97447770 6.01037448 8.35393825
10.93413090 4.83383040 7.59380685
13.14865178 5.92816297 9.67431658
12.65000450 8.06887393 9.52186532
13.90414322 8.18239135 10.79822713
12.16474000 8.24324778 11.23577228
5.27827475 14.04824365 2.20495905
10.20083925 2.92380603 1.69632908
7.46833290 14.00510072 0.41146455
7.48178918 15.39928618 3.01468020
8.41009505 16.93048490 3.00754317
8.99741360 15.53504855 2.05617650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 97521
maximum and minimum number of plane-waves per node : 97521 97521
maximum number of plane-waves: 97521
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 878755. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 35948. kBytes
fftplans : 52431. kBytes
grid : 135172. kBytes
one-center: 1130. kBytes
wavefun : 624074. 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 1190.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1466
Maximum index for augmentation-charges 1139 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.101
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
Bands included in the BSE
VB(min)= 1 VB(max)= 595
CB(min)= 594 CB(max)= 1188
simple RPA calculation, excitonic effects (ladders) are not included
xc-kernel from DFT is included (LFXC=.TRUE.)
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple cubic cell.
ALAT = 17.5000000000
Lattice vectors:
A1 = ( 17.5000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.5000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.5000000000)
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
--------------------------------------------------------------------------------------------------------
determining timestep:
-----------------------
maximum frequency OMEGAMAX= 33.308074
complex shift CSHIFT = 0.100000
maximum number of steps NELM = 20000
maximum time (5/CSHIFT) = 50.0000 1/eV
Number of time steps: 3331
First time step: 0.015011 1/eV
Last time step: 0.015011 1/eV