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 21:40:49
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-53-V4 from job 883 (compare job 888)
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 = 4782
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 3
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, 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 0.093 0.010- 218 1.48 137 1.68 71 1.95 70 1.98
2 0.261 0.084 0.386- 129 1.66 147 1.66 159 1.68 73 1.93
3 0.001 0.286 0.008- 382 1.49 217 1.50 138 1.67 71 1.92
4 0.308 0.237 0.291- 129 1.66 130 1.68 107 1.84 72 1.88
5 0.097 0.104 0.524- 131 1.64 132 1.66 134 1.66 73 1.92
6 0.276 0.111 0.788- 153 1.65 165 1.65 133 1.65 108 1.85
7 0.095 0.273 0.609- 134 1.63 142 1.65 136 1.65 194 1.67
8 0.267 0.265 0.689- 135 1.64 133 1.65 136 1.68 74 1.89
9 0.033 0.474 0.990- 221 1.50 138 1.68 75 1.92 81 1.93
10 0.257 0.416 0.351- 139 1.69 72 1.90 77 1.93 90 1.94
11 0.066 0.602 0.136- 200 1.69 76 1.93 75 1.93 82 1.94
12 0.250 0.556 0.214- 219 1.48 140 1.67 139 1.67 76 1.90
13 0.090 0.378 0.455- 142 1.64 141 1.65 144 1.67 77 1.88
14 0.275 0.394 0.829- 135 1.67 143 1.68 109 1.86 91 1.96
15 0.291 0.579 0.800- 143 1.73 110 1.91 79 1.95 80 1.97
16 0.082 0.776 0.009- 146 1.74 155 1.74 82 1.93 85 1.96
17 0.265 0.808 0.419- 145 1.67 150 1.70 184 1.71 124 1.85
18 0.105 0.926 0.134- 235 1.49 146 1.70 149 1.75 70 1.95
19 0.249 0.931 0.274- 148 1.63 147 1.66 145 1.66 149 1.70
20 0.090 0.855 0.473- 152 1.65 151 1.68 150 1.70 111 1.85
21 0.255 0.756 0.864- 189 1.71 79 1.96 83 1.98 85 1.99
22 0.093 0.947 0.632- 132 1.66 213 1.67 152 1.67 84 1.87
23 0.264 0.929 0.734- 153 1.66 154 1.66 84 1.87 83 1.96
24 0.401 0.104 0.916- 223 1.49 224 1.50 165 1.66 88 1.87
25 0.580 0.093 0.385- 180 1.66 158 1.67 156 1.68 97 1.94
26 0.406 0.294 0.164- 130 1.66 157 1.67 166 1.69 112 1.84
27 0.564 0.224 0.246- 225 1.49 157 1.67 156 1.68 86 1.88
28 0.422 0.084 0.494- 162 1.63 160 1.65 158 1.66 159 1.67
29 0.576 0.116 0.860- 187 1.65 196 1.68 161 1.69 88 1.86
30 0.439 0.255 0.577- 162 1.64 172 1.68 164 1.68 74 1.91
31 0.572 0.249 0.720- 163 1.66 164 1.69 161 1.69 87 1.91
32 0.405 0.389 0.003- 177 1.67 168 1.67 166 1.69 91 1.92
33 0.580 0.413 0.309- 202 1.65 171 1.66 167 1.67 86 1.87
34 0.396 0.558 0.088- 140 1.64 170 1.64 168 1.66 178 1.67
35 0.564 0.551 0.178- 380 1.48 170 1.64 167 1.66 169 1.66
36 0.450 0.398 0.449- 171 1.67 172 1.69 125 1.86 90 1.94
37 0.444 0.650 0.657- 226 1.48 176 1.67 92 1.93 80 1.94
38 0.598 0.661 0.750- 174 1.64 176 1.64 173 1.65 175 1.65
39 0.415 0.676 0.945- 189 1.67 178 1.70 113 1.88 93 1.95
40 0.609 0.801 0.416- 179 1.67 183 1.72 209 1.73 89 1.85
41 0.417 0.895 0.207- 383 1.49 148 1.65 182 1.65 114 1.86
42 0.584 0.935 0.280- 182 1.64 180 1.65 179 1.67 181 1.68
43 0.436 0.806 0.514- 186 1.63 183 1.70 184 1.72 92 1.94
44 0.588 0.798 0.870- 216 1.66 185 1.66 174 1.67 93 1.91
45 0.421 0.949 0.630- 186 1.63 154 1.63 188 1.65 160 1.65
46 0.553 0.956 0.768- 227 1.47 187 1.63 188 1.64 185 1.67
47 0.718 0.068 0.984- 191 1.65 190 1.68 196 1.69 100 1.89
48 0.928 0.074 0.440- 131 1.68 115 1.86 96 1.88 94 1.91
49 0.819 0.193 0.084- 191 1.68 116 1.88 95 1.94
50 0.894 0.172 0.272- 192 1.67 127 1.87 94 1.89 95 1.93
51 0.751 0.107 0.526- 193 1.68 96 1.91 98 1.94 97 1.99
52 0.909 0.019 0.923- 137 1.68 212 1.70 117 1.86 100 1.90
53 0.761 0.227 0.667- 193 1.65 195 1.71 118 1.86 87 1.90
54 0.930 0.295 0.707- 229 1.49 195 1.69 194 1.69 99 1.94
55 0.787 0.458 0.976- 198 1.62 206 1.63 197 1.64 207 1.65
56 0.989 0.321 0.321- 192 1.63 201 1.65 141 1.66 119 1.86
57 0.715 0.601 0.074- 231 1.49 198 1.64 169 1.68 103 1.89
58 0.980 0.605 0.309- 230 1.49 199 1.66 200 1.67 120 1.86
59 0.902 0.477 0.831- 206 1.67 81 1.90 102 1.92 99 1.96
60 0.726 0.717 0.657- 210 1.66 175 1.67 205 1.67 121 1.89
61 0.877 0.665 0.760- 203 1.66 204 1.66 205 1.68 102 1.90
62 0.735 0.788 0.984- 216 1.68 215 1.72 105 1.92 103 1.93
63 0.939 0.768 0.405- 199 1.66 151 1.67 208 1.69 104 1.85
64 0.696 0.943 0.120- 190 1.69 181 1.71 126 1.86 105 1.92
65 0.837 0.784 0.262- 234 1.49 236 1.49 122 1.87 104 1.89
66 0.780 0.790 0.514- 211 1.66 208 1.66 210 1.67 209 1.69
67 0.915 0.781 0.897- 203 1.67 215 1.72 155 1.73 106 1.96
68 0.799 0.933 0.641- 214 1.68 211 1.69 123 1.88 98 1.94
69 0.947 0.943 0.756- 213 1.67 212 1.68 214 1.68 106 1.93
70 0.089 0.033 0.101- 237 1.11 272 1.11 18 1.95 1 1.98
71 0.071 0.203 0.033- 238 1.10 273 1.11 3 1.92 1 1.95
72 0.236 0.319 0.303- 239 1.10 274 1.10 4 1.88 10 1.90
73 0.186 0.123 0.460- 275 1.11 240 1.11 5 1.92 2 1.93
74 0.339 0.291 0.610- 241 1.11 276 1.11 8 1.89 30 1.91
75 0.997 0.538 0.075- 277 1.10 242 1.11 9 1.92 11 1.93
76 0.159 0.541 0.151- 243 1.11 278 1.11 12 1.90 11 1.93
77 0.169 0.443 0.416- 279 1.11 244 1.11 13 1.88 10 1.93
78 0.008 0.492 0.530- 222 1.10 220 1.10 372 1.10 144 1.43
79 0.230 0.675 0.787- 280 1.10 245 1.11 15 1.95 21 1.96
80 0.369 0.589 0.716- 281 1.11 246 1.12 37 1.94 15 1.97
81 0.993 0.504 0.890- 247 1.11 282 1.11 59 1.90 9 1.93
82 0.083 0.707 0.097- 248 1.11 283 1.11 16 1.93 11 1.94
83 0.281 0.861 0.825- 249 1.11 284 1.11 23 1.96 21 1.98
84 0.179 0.896 0.674- 285 1.10 250 1.11 23 1.87 22 1.87
85 0.177 0.750 0.950- 251 1.11 286 1.11 16 1.96 21 1.99
86 0.616 0.316 0.275- 252 1.11 287 1.11 33 1.87 27 1.88
87 0.671 0.288 0.689- 253 1.11 288 1.11 53 1.90 31 1.91
88 0.496 0.157 0.921- 254 1.10 289 1.10 29 1.86 24 1.87
89 0.614 0.700 0.377- 381 1.10 255 1.10 290 1.10 40 1.85
90 0.342 0.421 0.425- 291 1.11 256 1.11 36 1.94 10 1.94
91 0.357 0.367 0.903- 292 1.11 257 1.11 32 1.92 14 1.96
92 0.403 0.718 0.577- 258 1.11 293 1.11 37 1.93 43 1.94
93 0.508 0.732 0.912- 259 1.11 294 1.12 44 1.91 39 1.95
94 0.920 0.081 0.329- 260 1.11 295 1.11 50 1.89 48 1.91
95 0.890 0.152 0.161- 261 1.10 296 1.11 50 1.93 49 1.94
96 0.854 0.134 0.494- 262 1.10 297 1.11 48 1.88 51 1.91
97 0.676 0.121 0.438- 263 1.11 298 1.11 25 1.94 51 1.99
98 0.740 0.013 0.587- 264 1.11 299 1.11 68 1.94 51 1.94
99 0.915 0.372 0.788- 265 1.11 300 1.11 54 1.94 59 1.96
100 0.799 0.034 0.918- 266 1.10 301 1.11 47 1.89 52 1.90
101 0.691 0.431 0.423- 232 1.10 233 1.10 371 1.10 202 1.43
102 0.870 0.555 0.757- 302 1.11 267 1.11 61 1.90 59 1.92
103 0.693 0.686 0.006- 268 1.11 303 1.11 57 1.89 62 1.93
104 0.914 0.834 0.323- 269 1.10 304 1.10 63 1.85 65 1.89
105 0.726 0.843 0.081- 305 1.10 270 1.11 62 1.92 64 1.92
106 0.956 0.848 0.815- 271 1.11 306 1.11 69 1.93 67 1.96
107 0.394 0.242 0.355- 309 1.09 308 1.09 307 1.10 4 1.84
108 0.203 0.147 0.858- 312 1.10 310 1.10 311 1.10 6 1.85
109 0.178 0.377 0.872- 313 1.10 315 1.10 314 1.10 14 1.86
110 0.268 0.565 0.908- 317 1.09 316 1.09 318 1.11 15 1.91
111 0.084 0.926 0.392- 319 1.09 320 1.09 321 1.10 20 1.85
112 0.400 0.390 0.212- 324 1.09 323 1.09 322 1.09 26 1.84
113 0.444 0.583 0.895- 325 1.09 326 1.09 327 1.10 39 1.88
114 0.435 0.919 0.103- 330 1.10 328 1.10 329 1.10 41 1.86
115 0.905 0.974 0.475- 331 1.09 333 1.10 332 1.10 48 1.86
116 0.757 0.277 0.120- 335 1.10 336 1.10 334 1.10 49 1.88
117 0.929 0.938 0.992- 338 1.09 337 1.09 339 1.10 52 1.86
118 0.782 0.154 0.744- 342 1.10 341 1.10 340 1.10 53 1.86
119 0.025 0.379 0.237- 343 1.10 345 1.10 344 1.10 56 1.86
120 0.887 0.552 0.292- 347 1.10 346 1.10 348 1.10 58 1.86
121 0.651 0.796 0.644- 349 1.09 351 1.09 350 1.10 60 1.89
122 0.883 0.753 0.167- 354 1.10 353 1.10 352 1.10 65 1.87
123 0.756 0.901 0.736- 357 1.08 355 1.10 356 1.10 68 1.88
124 0.263 0.701 0.401- 358 1.10 359 1.10 360 1.10 17 1.85
125 0.485 0.481 0.510- 363 1.10 362 1.10 361 1.10 36 1.86
126 0.780 0.988 0.172- 364 1.10 365 1.10 366 1.10 64 1.86
127 0.801 0.218 0.304- 367 1.10 368 1.10 369 1.10 50 1.87
128 0.670 0.390 0.892- 377 1.10 379 1.10 378 1.10 207 1.42
129 0.268 0.153 0.318- 2 1.66 4 1.66
130 0.334 0.237 0.196- 26 1.66 4 1.68
131 0.019 0.095 0.469- 5 1.64 48 1.68
132 0.106 0.032 0.588- 22 1.66 5 1.66
133 0.277 0.172 0.713- 8 1.65 6 1.65
134 0.084 0.184 0.577- 7 1.63 5 1.66
135 0.286 0.324 0.762- 8 1.64 14 1.67
136 0.174 0.278 0.664- 7 1.65 8 1.68
137 0.964 0.088 0.967- 52 1.68 1 1.68
138 0.034 0.378 0.009- 3 1.67 9 1.68
139 0.260 0.486 0.281- 12 1.67 10 1.69
140 0.327 0.563 0.154- 34 1.64 12 1.67
141 0.059 0.316 0.388- 13 1.65 56 1.66
142 0.113 0.331 0.535- 13 1.64 7 1.65
143 0.276 0.481 0.782- 14 1.68 15 1.73
144 0.011 0.432 0.472- 78 1.43 13 1.67
145 0.252 0.855 0.335- 19 1.66 17 1.67
146 0.104 0.862 0.057- 18 1.70 16 1.74
147 0.239 0.007 0.333- 19 1.66 2 1.66
148 0.334 0.937 0.232- 19 1.63 41 1.65
149 0.181 0.924 0.202- 19 1.70 18 1.75
150 0.184 0.825 0.473- 17 1.70 20 1.70
151 0.020 0.788 0.455- 63 1.67 20 1.68
152 0.066 0.887 0.561- 20 1.65 22 1.67
153 0.255 0.020 0.763- 6 1.65 23 1.66
154 0.338 0.929 0.671- 45 1.63 23 1.66
155 0.994 0.773 0.959- 67 1.73 16 1.74
156 0.556 0.166 0.325- 25 1.68 27 1.68
157 0.487 0.246 0.190- 27 1.67 26 1.67
158 0.503 0.074 0.442- 28 1.66 25 1.67
159 0.345 0.073 0.436- 28 1.67 2 1.68
160 0.419 0.023 0.569- 45 1.65 28 1.65
161 0.588 0.173 0.780- 29 1.69 31 1.69
162 0.424 0.171 0.533- 28 1.63 30 1.64
163 0.526 0.317 0.771- 385 0.97 31 1.66
164 0.510 0.241 0.643- 30 1.68 31 1.69
165 0.363 0.112 0.827- 6 1.65 24 1.66
166 0.397 0.317 0.069- 26 1.69 32 1.69
167 0.566 0.472 0.233- 35 1.66 33 1.67
168 0.381 0.476 0.040- 34 1.66 32 1.67
169 0.636 0.559 0.114- 35 1.66 57 1.68
170 0.482 0.551 0.129- 35 1.64 34 1.64
171 0.505 0.399 0.369- 33 1.66 36 1.67
172 0.464 0.319 0.508- 30 1.68 36 1.69
173 0.593 0.578 0.798- 374 0.97 38 1.65
174 0.625 0.733 0.807- 38 1.64 44 1.67
175 0.665 0.645 0.682- 38 1.65 60 1.67
176 0.512 0.687 0.716- 38 1.64 37 1.67
177 0.498 0.391 0.977- 375 0.97 32 1.67
178 0.396 0.640 0.035- 34 1.67 39 1.70
179 0.609 0.866 0.343- 40 1.67 42 1.67
180 0.598 0.017 0.327- 42 1.65 25 1.66
181 0.630 0.933 0.194- 42 1.68 64 1.71
182 0.490 0.927 0.261- 42 1.64 41 1.65
183 0.522 0.805 0.465- 43 1.70 40 1.72
184 0.354 0.825 0.460- 17 1.71 43 1.72
185 0.555 0.874 0.821- 44 1.66 46 1.67
186 0.449 0.876 0.577- 45 1.63 43 1.63
187 0.550 0.029 0.828- 46 1.63 29 1.65
188 0.482 0.961 0.704- 46 1.64 45 1.65
189 0.339 0.728 0.911- 39 1.67 21 1.71
190 0.676 0.001 0.043- 47 1.68 64 1.69
191 0.752 0.133 0.046- 47 1.65 49 1.68
192 0.967 0.234 0.288- 56 1.63 50 1.67
193 0.735 0.182 0.586- 53 1.65 51 1.68
194 0.012 0.302 0.652- 7 1.67 54 1.69
195 0.845 0.281 0.659- 54 1.69 53 1.71
196 0.652 0.104 0.920- 29 1.68 47 1.69
197 0.848 0.416 0.037- 376 0.97 55 1.64
198 0.762 0.539 0.019- 55 1.62 57 1.64
199 0.958 0.684 0.362- 63 1.66 58 1.66
200 0.024 0.620 0.223- 58 1.67 11 1.69
201 0.911 0.360 0.362- 370 0.98 56 1.65
202 0.649 0.460 0.357- 101 1.43 33 1.65
203 0.897 0.698 0.849- 61 1.66 67 1.67
204 0.953 0.690 0.706- 373 0.97 61 1.66
205 0.799 0.709 0.721- 60 1.67 61 1.68
206 0.826 0.474 0.891- 55 1.63 59 1.67
207 0.709 0.403 0.964- 128 1.42 55 1.65
208 0.857 0.769 0.460- 66 1.66 63 1.69
209 0.696 0.813 0.466- 66 1.69 40 1.73
210 0.764 0.712 0.568- 60 1.66 66 1.67
211 0.805 0.861 0.575- 66 1.66 68 1.69
212 0.935 0.008 0.829- 69 1.68 52 1.70
213 0.030 0.955 0.706- 22 1.67 69 1.67
214 0.886 0.956 0.681- 69 1.68 68 1.68
215 0.827 0.793 0.945- 62 1.72 67 1.72
216 0.665 0.822 0.923- 44 1.66 62 1.68
217 0.937 0.284 0.067- 3 1.50
218 0.107 0.066 0.949- 1 1.48
219 0.249 0.631 0.256- 12 1.48
220 0.024 0.470 0.588- 78 1.10
221 0.117 0.494 0.983- 9 1.50
222 0.947 0.514 0.532- 78 1.10
223 0.412 0.020 0.936- 24 1.49
224 0.345 0.138 0.974- 24 1.50
225 0.614 0.178 0.192- 27 1.49
226 0.485 0.589 0.612- 37 1.48
227 0.624 0.962 0.721- 46 1.47
228 0.811 0.246 0.933- 384 0.76
229 0.943 0.223 0.753- 54 1.49
230 0.037 0.561 0.357- 58 1.49
231 0.765 0.622 0.141- 57 1.49
232 0.708 0.480 0.459- 101 1.10
233 0.744 0.399 0.404- 101 1.10
234 0.769 0.836 0.250- 65 1.49
235 0.038 0.901 0.183- 18 1.49
236 0.805 0.713 0.302- 65 1.49
237 0.060 0.057 0.154- 70 1.11
238 0.086 0.208 0.095- 71 1.10
239 0.186 0.295 0.335- 72 1.10
240 0.163 0.174 0.428- 73 1.11
241 0.346 0.355 0.618- 74 1.11
242 0.950 0.576 0.052- 75 1.11
243 0.136 0.483 0.166- 76 1.11
244 0.135 0.485 0.380- 77 1.11
245 0.167 0.664 0.795- 79 1.11
246 0.328 0.571 0.669- 80 1.12
247 0.043 0.492 0.851- 81 1.11
248 0.043 0.739 0.137- 82 1.11
249 0.345 0.862 0.834- 83 1.11
250 0.150 0.848 0.707- 84 1.11
251 0.169 0.686 0.950- 85 1.11
252 0.653 0.331 0.224- 86 1.11
253 0.660 0.325 0.637- 87 1.11
254 0.485 0.219 0.906- 88 1.10
255 0.665 0.692 0.340- 89 1.10
256 0.342 0.484 0.439- 90 1.11
257 0.344 0.304 0.908- 91 1.11
258 0.381 0.674 0.536- 92 1.11
259 0.548 0.682 0.922- 93 1.11
260 0.975 0.059 0.305- 94 1.11
261 0.894 0.089 0.152- 95 1.10
262 0.851 0.195 0.472- 96 1.10
263 0.716 0.114 0.388- 97 1.11
264 0.703 0.974 0.550- 98 1.11
265 0.959 0.349 0.830- 99 1.11
266 0.790 0.073 0.867- 100 1.10
267 0.807 0.540 0.748- 102 1.11
268 0.686 0.657 0.949- 103 1.11
269 0.892 0.890 0.344- 104 1.10
270 0.690 0.801 0.115- 105 1.11
271 0.970 0.802 0.772- 106 1.11
272 0.148 0.060 0.103- 70 1.11
273 0.126 0.214 0.001- 71 1.11
274 0.213 0.332 0.244- 72 1.10
275 0.227 0.149 0.503- 73 1.11
276 0.307 0.285 0.554- 74 1.11
277 0.967 0.499 0.117- 75 1.10
278 0.182 0.534 0.091- 76 1.11
279 0.192 0.477 0.465- 77 1.11
280 0.237 0.699 0.728- 79 1.10
281 0.405 0.536 0.724- 80 1.11
282 0.990 0.568 0.895- 81 1.11
283 0.141 0.721 0.121- 82 1.11
284 0.258 0.898 0.873- 83 1.11
285 0.207 0.867 0.624- 84 1.10
286 0.217 0.760 1.000- 85 1.11
287 0.657 0.298 0.321- 86 1.11
288 0.686 0.329 0.736- 87 1.11
289 0.514 0.156 0.983- 88 1.10
290 0.616 0.658 0.424- 89 1.10
291 0.312 0.395 0.476- 90 1.11
292 0.410 0.368 0.866- 91 1.11
293 0.350 0.746 0.601- 92 1.11
294 0.488 0.720 0.852- 93 1.12
295 0.876 0.036 0.313- 94 1.11
296 0.947 0.175 0.141- 95 1.11
297 0.881 0.140 0.553- 96 1.11
298 0.670 0.185 0.443- 97 1.11
299 0.698 0.034 0.632- 98 1.11
300 0.860 0.345 0.811- 99 1.11
301 0.781 0.976 0.896- 100 1.11
302 0.898 0.540 0.701- 102 1.11
303 0.633 0.705 0.022- 103 1.11
304 0.965 0.845 0.286- 104 1.10
305 0.784 0.837 0.108- 105 1.10
306 0.014 0.862 0.841- 106 1.11
307 0.374 0.248 0.415- 107 1.10
308 0.426 0.187 0.351- 107 1.09
309 0.435 0.290 0.342- 107 1.09
310 0.214 0.209 0.869- 108 1.10
311 0.143 0.142 0.835- 108 1.10
312 0.206 0.116 0.913- 108 1.10
313 0.163 0.422 0.916- 109 1.10
314 0.133 0.377 0.827- 109 1.10
315 0.176 0.320 0.902- 109 1.10
316 0.293 0.513 0.934- 110 1.09
317 0.276 0.614 0.948- 110 1.09
318 0.204 0.555 0.903- 110 1.11
319 0.025 0.949 0.383- 111 1.09
320 0.124 0.975 0.400- 111 1.09
321 0.101 0.895 0.338- 111 1.10
322 0.344 0.416 0.193- 112 1.09
323 0.401 0.389 0.275- 112 1.09
324 0.447 0.429 0.192- 112 1.09
325 0.404 0.535 0.904- 113 1.09
326 0.457 0.589 0.833- 113 1.09
327 0.499 0.566 0.923- 113 1.10
328 0.386 0.899 0.066- 114 1.10
329 0.441 0.982 0.094- 114 1.10
330 0.489 0.891 0.081- 114 1.10
331 0.941 0.926 0.454- 115 1.09
332 0.911 0.974 0.539- 115 1.10
333 0.844 0.960 0.461- 115 1.10
334 0.714 0.252 0.160- 116 1.10
335 0.791 0.322 0.151- 116 1.10
336 0.726 0.304 0.071- 116 1.10
337 0.989 0.917 0.988- 117 1.09
338 0.888 0.889 0.991- 117 1.09
339 0.923 0.965 0.050- 117 1.10
340 0.833 0.117 0.728- 118 1.10
341 0.795 0.182 0.800- 118 1.10
342 0.731 0.116 0.752- 118 1.10
343 0.043 0.437 0.255- 119 1.10
344 0.075 0.350 0.209- 119 1.10
345 0.979 0.385 0.192- 119 1.10
346 0.850 0.583 0.250- 120 1.10
347 0.898 0.492 0.269- 120 1.10
348 0.854 0.546 0.346- 120 1.10
349 0.669 0.850 0.616- 121 1.09
350 0.611 0.767 0.602- 121 1.10
351 0.616 0.810 0.695- 121 1.09
352 0.907 0.804 0.136- 122 1.10
353 0.932 0.714 0.181- 122 1.10
354 0.843 0.722 0.129- 122 1.10
355 0.796 0.858 0.760- 123 1.10
356 0.759 0.953 0.775- 123 1.10
357 0.698 0.878 0.740- 123 1.08
358 0.209 0.683 0.372- 124 1.10
359 0.313 0.682 0.366- 124 1.10
360 0.266 0.670 0.458- 124 1.10
361 0.546 0.472 0.528- 125 1.10
362 0.482 0.536 0.479- 125 1.10
363 0.451 0.485 0.563- 125 1.10
364 0.794 0.955 0.225- 126 1.10
365 0.832 0.991 0.136- 126 1.10
366 0.765 0.048 0.190- 126 1.10
367 0.798 0.227 0.367- 127 1.10
368 0.796 0.276 0.276- 127 1.10
369 0.750 0.183 0.285- 127 1.10
370 0.927 0.393 0.407- 201 0.98
371 0.655 0.391 0.459- 101 1.10
372 0.046 0.541 0.514- 78 1.10
373 0.942 0.707 0.652- 204 0.97
374 0.628 0.538 0.779- 173 0.97
375 0.537 0.394 0.019- 177 0.97
376 0.853 0.359 0.033- 197 0.97
377 0.616 0.424 0.890- 128 1.10
378 0.707 0.406 0.842- 128 1.10
379 0.656 0.327 0.887- 128 1.10
380 0.567 0.620 0.229- 35 1.48
381 0.561 0.688 0.342- 89 1.10
382 0.967 0.272 0.929- 3 1.49
383 0.410 0.810 0.221- 41 1.49
384 0.785 0.262 0.902- 228 0.76
385 0.542 0.324 0.825- 163 0.97
LATTYP: Found a simple cubic cell.
ALAT = 17.1500000000
Lattice vectors:
A1 = ( 17.1500000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1500000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1500000000)
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 : 5044.2009
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.150000000 17.150000000 0.058309038 0.058309038 0.058309038
position of ions in fractional coordinates (direct lattice)
0.051775870 0.093408530 0.009607270
0.261489450 0.084318060 0.385992830
0.001279290 0.286078570 0.007626800
0.307971560 0.236721730 0.290595630
0.096693790 0.103563310 0.523760440
0.275685650 0.110709090 0.787634370
0.094594900 0.272624590 0.608829070
0.267188400 0.264542200 0.689412940
0.032915820 0.473883940 0.990446850
0.256915650 0.416257860 0.350583910
0.066122660 0.602072460 0.135919020
0.249755250 0.555936380 0.213571720
0.089849060 0.377605960 0.454532230
0.275304970 0.394174080 0.828638020
0.290583810 0.578746800 0.799872580
0.082330540 0.775993700 0.008518430
0.264706840 0.807504360 0.418568070
0.105435810 0.925558600 0.133760940
0.248901150 0.930858520 0.274078410
0.089611980 0.854642670 0.473003890
0.255296870 0.755543940 0.864224490
0.092964970 0.947419040 0.632344400
0.263847570 0.928512470 0.734059610
0.400804310 0.103844120 0.915932030
0.579728920 0.092674480 0.384889970
0.406224770 0.294103490 0.164469280
0.564024700 0.224013590 0.245789660
0.422444680 0.084039380 0.493811730
0.575623860 0.116324260 0.860395590
0.439157120 0.254607750 0.577176260
0.571620610 0.248757360 0.719739530
0.404736130 0.389453140 0.002677050
0.579982640 0.413440060 0.309323200
0.395641430 0.558342010 0.088267260
0.563999800 0.551469430 0.177884580
0.450202800 0.397984040 0.449310950
0.443772380 0.650397760 0.657218640
0.598430690 0.661147350 0.749788990
0.414677290 0.676424060 0.944596260
0.609244320 0.800954950 0.415668240
0.417303020 0.895347230 0.206901790
0.583530740 0.935173810 0.280013820
0.435773890 0.806297960 0.513769770
0.588129390 0.797573620 0.870039900
0.421146790 0.949493570 0.630329210
0.552977520 0.955585780 0.767854740
0.717513860 0.067531570 0.984397310
0.927784130 0.074094340 0.439753710
0.818644840 0.193371610 0.084140810
0.893984680 0.171698430 0.272152470
0.750847860 0.106897560 0.525604280
0.908675020 0.019318740 0.923475970
0.761452180 0.227356240 0.666678810
0.930192180 0.295332550 0.706945290
0.786616950 0.458116540 0.976302690
0.988980190 0.320636790 0.320868900
0.714744030 0.601447970 0.073981110
0.980032680 0.605393890 0.308671370
0.902493370 0.477242090 0.830632900
0.725939470 0.717036410 0.657234590
0.877002200 0.664791210 0.760004120
0.734566940 0.787912590 0.983950220
0.938912220 0.767959710 0.404621520
0.696469130 0.943137810 0.119874910
0.837125840 0.783546280 0.261663630
0.779521820 0.790465540 0.513555840
0.914653830 0.780716740 0.897221550
0.799200360 0.933409670 0.641054420
0.947273440 0.943452810 0.756236750
0.088500560 0.032927030 0.100862240
0.071291540 0.202731450 0.032737740
0.236152500 0.318692640 0.302628770
0.186450280 0.123075310 0.460239030
0.339141140 0.291394360 0.610099400
0.996862340 0.537874720 0.074877030
0.159492730 0.541380420 0.150858180
0.169142850 0.442586750 0.415539170
0.007568680 0.492297210 0.529948400
0.230244710 0.674510210 0.787455330
0.368986960 0.589349850 0.716350140
0.992507450 0.503671460 0.889898310
0.082718360 0.706770640 0.097237830
0.280714860 0.861052850 0.825084350
0.179156070 0.895654670 0.674280380
0.176689060 0.749829230 0.949674850
0.615566450 0.316424530 0.275097130
0.671309000 0.288114350 0.688722410
0.495658750 0.157290580 0.921065710
0.613514880 0.700459710 0.376534280
0.342258600 0.420557370 0.425080780
0.357450170 0.367255450 0.903342360
0.403290530 0.718459520 0.576942410
0.508364550 0.731900320 0.912254260
0.919698250 0.080594120 0.329019600
0.890313150 0.152263610 0.161305920
0.854235220 0.134213010 0.494128540
0.675759330 0.120919660 0.438065760
0.739602970 0.012649560 0.587202930
0.914918090 0.372156710 0.788215990
0.799133870 0.034437640 0.917684500
0.690706090 0.430559510 0.422721780
0.869669220 0.554512700 0.756825320
0.692843060 0.685662600 0.005996210
0.913889970 0.834047840 0.322848750
0.725795600 0.842595000 0.080956100
0.956290680 0.848008550 0.814734340
0.393825480 0.242333350 0.354863430
0.202589830 0.147343450 0.857667490
0.177796850 0.377157240 0.872391010
0.267685860 0.565137540 0.907739050
0.083792710 0.925900410 0.392044360
0.399660880 0.389986600 0.211704700
0.443888630 0.583182520 0.894740610
0.435305790 0.918665960 0.102636750
0.904717480 0.973892650 0.474912890
0.757325890 0.276858450 0.119782350
0.928891010 0.938152080 0.992359560
0.782051420 0.153517270 0.743601370
0.025047530 0.378756670 0.236795530
0.887430600 0.551541790 0.291762830
0.650698790 0.796039220 0.643794630
0.883325450 0.753260870 0.167357410
0.756180820 0.901401900 0.736429950
0.263262950 0.700790500 0.401285150
0.485461840 0.480503740 0.509959780
0.780035230 0.988344470 0.172306920
0.800768550 0.218035660 0.303817100
0.670223750 0.390018460 0.891571600
0.268160890 0.152830410 0.318339820
0.334306390 0.237284130 0.196072270
0.018902820 0.094564120 0.468737790
0.106056450 0.032260220 0.588255190
0.277297620 0.171710120 0.713008250
0.084226560 0.183710680 0.576643520
0.286285100 0.324165610 0.762065180
0.173502550 0.277551380 0.663903900
0.963645420 0.087906790 0.966645360
0.034043870 0.377839270 0.008716970
0.260161750 0.486011470 0.280642520
0.326605770 0.562990930 0.154108800
0.058789610 0.315639510 0.388074300
0.113052700 0.331425550 0.534956280
0.275786550 0.480594100 0.782045400
0.010818210 0.431908780 0.472478380
0.251971370 0.855128000 0.334628350
0.103730020 0.862195940 0.057331360
0.238553340 0.006697420 0.332963210
0.334206400 0.937210230 0.232205290
0.181258090 0.924121190 0.201639780
0.184058780 0.825338010 0.472918700
0.019527730 0.788396770 0.455139940
0.066320410 0.887348110 0.560612690
0.254975440 0.020219080 0.763430110
0.337698910 0.929083950 0.671080200
0.993707510 0.772889580 0.959428840
0.555917230 0.166272180 0.324679180
0.486995160 0.245949160 0.190236740
0.503267530 0.073598480 0.441690740
0.345051180 0.072621200 0.436303420
0.418594230 0.023466810 0.568833820
0.587603070 0.172595870 0.780398760
0.423905340 0.171116750 0.532591490
0.525616800 0.316592410 0.771378770
0.510439970 0.240509730 0.643271090
0.363088690 0.112016230 0.827458710
0.396744030 0.317428910 0.069419960
0.565628780 0.472193190 0.233047440
0.380745050 0.476089800 0.039545480
0.635807070 0.559447730 0.113569060
0.481851280 0.551218770 0.129087290
0.505034270 0.398525180 0.368599330
0.463528350 0.319416380 0.507591180
0.593143180 0.578376340 0.798342980
0.625319280 0.733085720 0.806827960
0.665459630 0.645229390 0.682295050
0.512419410 0.686628520 0.716118120
0.498445890 0.391474620 0.977164020
0.395739150 0.639625240 0.034767610
0.609108320 0.865518130 0.342930430
0.598386570 0.017420850 0.327149800
0.629778500 0.933204020 0.193715440
0.490385790 0.926804710 0.261438910
0.521935190 0.804959610 0.464698740
0.353640900 0.825490780 0.460026560
0.554816810 0.874185100 0.820862300
0.448874510 0.875817780 0.577481540
0.550382450 0.029441120 0.828074380
0.481720790 0.960509770 0.704057180
0.338805670 0.727570360 0.911264680
0.675603510 0.000941500 0.042804010
0.751858770 0.133049880 0.045916510
0.966797720 0.234029190 0.288368620
0.734903350 0.182293210 0.585649960
0.012381250 0.302132080 0.652492870
0.845322380 0.281034090 0.658800900
0.652109660 0.103897160 0.920477540
0.847607700 0.415761090 0.036623720
0.761791880 0.539029080 0.018842570
0.958026730 0.683587330 0.361818530
0.024147810 0.620400570 0.223477970
0.911260610 0.359756950 0.362368300
0.649256460 0.460210710 0.356991800
0.897294570 0.697829700 0.848776830
0.953215870 0.689878330 0.705516600
0.798945960 0.708824210 0.721036590
0.826068070 0.473935280 0.891269670
0.709268830 0.402824170 0.963637500
0.857205100 0.768652580 0.459771230
0.695861400 0.812641770 0.465930860
0.763978350 0.711606050 0.568296440
0.804801410 0.861212090 0.574506750
0.935240140 0.007781620 0.828747360
0.030316640 0.954675830 0.706331500
0.885767520 0.955658570 0.681279470
0.826928370 0.792566170 0.944746450
0.665443600 0.822039870 0.923039510
0.936894840 0.284077670 0.066831700
0.106697380 0.066415520 0.948555090
0.248838660 0.630942090 0.256249980
0.023542770 0.469765130 0.587977060
0.117314190 0.494253670 0.982628010
0.947401130 0.514258280 0.532178090
0.411666510 0.019760060 0.935885490
0.345209830 0.138375460 0.973799910
0.614489490 0.178366880 0.191784300
0.485426990 0.589213620 0.612366630
0.624174970 0.961803470 0.721021720
0.811361820 0.246196070 0.933483330
0.943271510 0.222742340 0.752904990
0.037372470 0.561338470 0.356920590
0.765261520 0.621953540 0.141336570
0.708291430 0.480211740 0.459375550
0.743611940 0.399329060 0.403696890
0.768900070 0.836077400 0.249843810
0.038137100 0.901290850 0.183124760
0.804903850 0.713467310 0.302069300
0.060025830 0.056710390 0.153812760
0.086352960 0.207941780 0.095149140
0.185805050 0.295146340 0.334972020
0.163338880 0.174023510 0.427766090
0.345941980 0.355074850 0.617730890
0.950366990 0.576166840 0.051956260
0.136061140 0.483109150 0.165664460
0.134987320 0.484672570 0.380422090
0.167110520 0.664045550 0.795228560
0.327682460 0.571328860 0.669433210
0.042553900 0.492464860 0.850659560
0.043270990 0.739216060 0.136664590
0.344675590 0.862379230 0.834062950
0.150212780 0.848115780 0.706849790
0.169233340 0.685540090 0.950164020
0.652677770 0.330636880 0.224345130
0.660401760 0.325239290 0.637164990
0.484517060 0.218739790 0.906115040
0.665278170 0.692263040 0.339664360
0.341681720 0.483904420 0.438697450
0.343770260 0.304176010 0.907874670
0.380868830 0.673853510 0.535845030
0.548321240 0.682094790 0.922047610
0.975416550 0.058718600 0.305075680
0.893823230 0.088942000 0.151782230
0.850635420 0.194594890 0.472308740
0.715880500 0.113973420 0.387913270
0.703096540 0.974460710 0.549980130
0.959101590 0.349319330 0.829689540
0.790481050 0.072947220 0.866879080
0.807405810 0.539864910 0.748408580
0.686352420 0.656935010 0.948559300
0.892002820 0.890427280 0.343653990
0.690070800 0.801077790 0.115045240
0.970453820 0.802147490 0.771630790
0.147527130 0.059718560 0.102852680
0.126461470 0.214362270 0.001326070
0.213367840 0.332323780 0.243996760
0.226751280 0.149286710 0.503480210
0.307412560 0.285191760 0.554142120
0.966831130 0.499105390 0.116578020
0.182050110 0.534069190 0.090796660
0.191603070 0.477443590 0.464883700
0.237356740 0.699162740 0.728497660
0.404732700 0.536128410 0.724021120
0.990026260 0.568076050 0.895273430
0.141210440 0.720991120 0.120987080
0.258063890 0.897975130 0.873120680
0.206691470 0.866542450 0.623847840
0.216719000 0.759797020 0.999683680
0.657145570 0.297705620 0.320712840
0.685868080 0.329216670 0.736205300
0.514055340 0.156412490 0.982712720
0.616470480 0.657729220 0.424293150
0.311820730 0.395306580 0.476324650
0.410208500 0.367615650 0.866019440
0.349744290 0.745934690 0.600641470
0.487732710 0.719645410 0.851617720
0.875918710 0.035935840 0.313105250
0.947206110 0.174993650 0.141261590
0.881424500 0.140276600 0.552533020
0.669593700 0.185150320 0.442829400
0.698304980 0.033513800 0.632326940
0.860389630 0.345195090 0.810683450
0.780820610 0.976409400 0.895763700
0.897622410 0.540080330 0.700539980
0.633192150 0.704960470 0.021693700
0.964901050 0.845330500 0.285534250
0.783941510 0.836660990 0.107815830
0.013771560 0.862040630 0.840841430
0.373825430 0.248408030 0.415283150
0.426091730 0.187370830 0.351247600
0.434729620 0.289549930 0.342314530
0.213969710 0.209326680 0.869171470
0.142980530 0.141613140 0.834876110
0.205873800 0.115850900 0.913193500
0.162958600 0.421582070 0.915808810
0.132894730 0.376793600 0.826571270
0.176197080 0.320342090 0.901991740
0.292695730 0.512823280 0.934424980
0.275915540 0.613962390 0.947710570
0.204089140 0.555254490 0.903484610
0.025324410 0.949255010 0.382693880
0.124090280 0.974687410 0.400096410
0.100920880 0.895296680 0.338323810
0.344489920 0.416126830 0.193104310
0.401157570 0.388962990 0.275444630
0.446510160 0.428598790 0.192325090
0.403946380 0.534527720 0.903727100
0.457017100 0.588786630 0.832752990
0.499236130 0.565988480 0.922546910
0.386445530 0.898571480 0.066232840
0.441290880 0.982024520 0.094451860
0.488940320 0.890763280 0.081227530
0.941256580 0.926410490 0.453770890
0.911094300 0.974443420 0.538708390
0.843677840 0.959679790 0.461407620
0.713944060 0.251537730 0.159618810
0.790802880 0.321823410 0.150632200
0.725955320 0.304040460 0.070971950
0.988803040 0.916520460 0.988293860
0.887864630 0.889475000 0.990780450
0.923173250 0.964985850 0.050486480
0.832544750 0.117068550 0.728280050
0.795080540 0.181894540 0.799568670
0.730889580 0.115895000 0.751864370
0.043037550 0.437444070 0.255274670
0.075366690 0.350142800 0.209192340
0.979290840 0.384933570 0.192295950
0.850389080 0.582534650 0.249561000
0.898040620 0.492486500 0.269335970
0.854245690 0.546020820 0.346379340
0.668993590 0.850400790 0.616450150
0.611020770 0.767305500 0.602143590
0.615990630 0.809935480 0.695276970
0.907256410 0.803646770 0.135643480
0.931962230 0.713801670 0.180684230
0.843312200 0.721756010 0.128702040
0.796426720 0.857575090 0.760424970
0.759022760 0.952849670 0.774664430
0.697718460 0.877762390 0.739998420
0.209262820 0.683096630 0.371755130
0.312900040 0.681564690 0.365672780
0.265588160 0.670262530 0.457697060
0.546471890 0.471841110 0.527749410
0.481739830 0.536462170 0.478859790
0.450538460 0.485026170 0.563456500
0.793799110 0.954725180 0.224994000
0.832359230 0.990527070 0.135509950
0.764841100 0.048058000 0.189706170
0.797950030 0.226798540 0.367036150
0.795788990 0.275711380 0.276484120
0.750264580 0.183110930 0.285291350
0.926550150 0.392808660 0.406700360
0.654806140 0.390805780 0.458512760
0.046421640 0.541137660 0.514489150
0.942480900 0.706560550 0.652467430
0.628161410 0.538227350 0.779268910
0.537033430 0.394042820 0.018599100
0.853103640 0.359279360 0.033340070
0.615715580 0.423905700 0.889610670
0.707283580 0.406030890 0.841531830
0.656210840 0.327441630 0.887366120
0.566568390 0.620458590 0.229196970
0.561392720 0.687587540 0.341605170
0.967349170 0.271711180 0.928988420
0.409530550 0.809880730 0.221378390
0.784741430 0.261658090 0.901752190
0.541602290 0.324282830 0.825201400
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
----------------------------------------------------------------------------------------
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)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058309038 0.058309038
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= 4782
number of dos NEDOS = 301 number of ions NIONS = 385
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1345 max aug-charges IRDMAX= 4128
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 169
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 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. 27.97 27.97 27.97*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= -0.672E-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 = 1209.0000 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 = 0.52E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.10 88.42
Fermi-wavevector in a.u.,A,eV,Ry = 1.016918 1.921697 14.070100 1.034123
Thomas-Fermi vector in A = 2.150290
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 4177
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 : 5044.20
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.150000000 17.150000000 0.058309038 0.058309038 0.058309038
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)
0.05177587 0.09340853 0.00960727
0.26148945 0.08431806 0.38599283
0.00127929 0.28607857 0.00762680
0.30797156 0.23672173 0.29059563
0.09669379 0.10356331 0.52376044
0.27568565 0.11070909 0.78763437
0.09459490 0.27262459 0.60882907
0.26718840 0.26454220 0.68941294
0.03291582 0.47388394 0.99044685
0.25691565 0.41625786 0.35058391
0.06612266 0.60207246 0.13591902
0.24975525 0.55593638 0.21357172
0.08984906 0.37760596 0.45453223
0.27530497 0.39417408 0.82863802
0.29058381 0.57874680 0.79987258
0.08233054 0.77599370 0.00851843
0.26470684 0.80750436 0.41856807
0.10543581 0.92555860 0.13376094
0.24890115 0.93085852 0.27407841
0.08961198 0.85464267 0.47300389
0.25529687 0.75554394 0.86422449
0.09296497 0.94741904 0.63234440
0.26384757 0.92851247 0.73405961
0.40080431 0.10384412 0.91593203
0.57972892 0.09267448 0.38488997
0.40622477 0.29410349 0.16446928
0.56402470 0.22401359 0.24578966
0.42244468 0.08403938 0.49381173
0.57562386 0.11632426 0.86039559
0.43915712 0.25460775 0.57717626
0.57162061 0.24875736 0.71973953
0.40473613 0.38945314 0.00267705
0.57998264 0.41344006 0.30932320
0.39564143 0.55834201 0.08826726
0.56399980 0.55146943 0.17788458
0.45020280 0.39798404 0.44931095
0.44377238 0.65039776 0.65721864
0.59843069 0.66114735 0.74978899
0.41467729 0.67642406 0.94459626
0.60924432 0.80095495 0.41566824
0.41730302 0.89534723 0.20690179
0.58353074 0.93517381 0.28001382
0.43577389 0.80629796 0.51376977
0.58812939 0.79757362 0.87003990
0.42114679 0.94949357 0.63032921
0.55297752 0.95558578 0.76785474
0.71751386 0.06753157 0.98439731
0.92778413 0.07409434 0.43975371
0.81864484 0.19337161 0.08414081
0.89398468 0.17169843 0.27215247
0.75084786 0.10689756 0.52560428
0.90867502 0.01931874 0.92347597
0.76145218 0.22735624 0.66667881
0.93019218 0.29533255 0.70694529
0.78661695 0.45811654 0.97630269
0.98898019 0.32063679 0.32086890
0.71474403 0.60144797 0.07398111
0.98003268 0.60539389 0.30867137
0.90249337 0.47724209 0.83063290
0.72593947 0.71703641 0.65723459
0.87700220 0.66479121 0.76000412
0.73456694 0.78791259 0.98395022
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position of ions in cartesian coordinates (Angst):
0.88795617 1.60195629 0.16476468
4.48454407 1.44605473 6.61977703
0.02193982 4.90624748 0.13079962
5.28171225 4.05977767 4.98371505
1.65829850 1.77611077 8.98249155
4.72800890 1.89866089 13.50792945
1.62230253 4.67551172 10.44141855
4.58228106 4.53689873 11.82343192
0.56450631 8.12710957 16.98616348
4.40610340 7.13882230 6.01251406
1.13400362 10.32554269 2.33101119
4.28330254 9.53430892 3.66275500
1.54091138 6.47594221 7.79522774
4.72148024 6.76008547 14.21114204
4.98351234 9.92550762 13.71781475
1.41196876 13.30829196 0.14609107
4.53972231 13.84869977 7.17844240
1.80822414 15.87332999 2.29400012
4.26865472 15.96422362 4.70044473
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1.59434924 16.24823654 10.84470646
4.52498583 15.92398886 12.58912231
6.87379392 1.78092666 15.70823431
9.94235098 1.58936733 6.60086299
6.96675481 5.04387485 2.82064815
9.67302360 3.84183307 4.21529267
7.24492626 1.44127537 8.46887117
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6.94122463 6.67912135 0.04591141
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6.78525052 9.57556547 1.51378351
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0.12980286 8.44289715 9.08861506
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16.40038516 14.54334663 13.97269393
6.75410698 4.15601695 6.08590782
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15.21943479 9.45894170 5.00373253
11.15948425 13.65207262 11.04107790
15.14903147 12.91842392 2.87017958
12.96850106 15.45904259 12.62977364
4.51495959 12.01855707 6.88204032
8.32567056 8.24063914 8.74581023
13.37760419 16.95010766 2.95506368
13.73318063 3.73931157 5.21046327
11.49433731 6.68881659 15.29045294
4.59895926 2.62104153 5.45952791
5.73335459 4.06942283 3.36263943
0.32418336 1.62177466 8.03885310
1.81886812 0.55326277 10.08857651
4.75565418 2.94482856 12.22809149
1.44448550 3.15063816 9.88943637
4.90978947 5.55944021 13.06941784
2.97556873 4.76000617 11.38595189
16.52651895 1.50760145 16.57796792
0.58385237 6.47994348 0.14949604
4.46177401 8.33509671 4.81301922
5.60128896 9.65529445 2.64296592
1.00824181 5.41321760 6.65547424
1.93885380 5.68394818 9.17450020
4.72973933 8.24218881 13.41207861
0.18553230 7.40723558 8.10300422
4.32130900 14.66544520 5.73887620
1.77896984 14.78666037 0.98323282
4.09118978 0.11486075 5.71031905
5.73163976 16.07315544 3.98232072
3.10857624 15.84867841 3.45812223
3.15660808 14.15454687 8.11055571
0.33490057 13.52100461 7.80564997
1.13739503 15.21802009 9.61450763
4.37282880 0.34675722 13.09282639
5.79153631 15.93378974 11.50902543
17.04208380 13.25505630 16.45420461
9.53398049 2.85156789 5.56824794
8.35196699 4.21802809 3.26256009
8.63103814 1.26221393 7.57499619
5.91762774 1.24545358 7.48260365
7.17889104 0.40245579 9.75550001
10.07739265 2.96001917 13.38383873
7.26997658 2.93465226 9.13394405
9.01432812 5.42955983 13.22914591
8.75404549 4.12474187 11.03209919
6.22697103 1.92107834 14.19091688
6.80416011 5.44390581 1.19055231
9.70053358 8.09811321 3.99676360
6.52977761 8.16494007 0.67820498
10.90409125 9.59452857 1.94770938
8.26374945 9.45340191 2.21384702
8.66133773 6.83470684 6.32147851
7.94951120 5.47799092 8.70518874
10.17240554 9.91915423 13.69158211
10.72422565 12.57242010 13.83709951
11.41263265 11.06568404 11.70136011
8.78799288 11.77567912 12.28142576
8.54834701 6.71378973 16.75836294
6.78692642 10.96957287 0.59626451
10.44620769 14.84363593 5.88125687
10.26232968 0.29876758 5.61061907
10.80070128 16.00444894 3.32221980
8.41011630 15.89470078 4.48367731
8.95118851 13.80505731 7.96958339
6.06494144 14.15716688 7.88945550
9.51510829 14.99227446 14.07778845
7.69819785 15.02027493 9.90380841
9.43905902 0.50491521 14.20147562
8.26151155 16.47274256 12.07458064
5.81051724 12.47783167 15.62818926
11.58660020 0.01614673 0.73408877
12.89437791 2.28180544 0.78746815
16.58058090 4.01360061 4.94552183
12.60359245 3.12632855 10.04389681
0.21233844 5.18156517 11.19025272
14.49727882 4.81973464 11.29843544
11.18368067 1.78183629 15.78618981
14.53647205 7.13030269 0.62809680
13.06473074 9.24434872 0.32315008
16.43015842 11.72352271 6.20518779
0.41413494 10.63986978 3.83264719
15.62811946 6.16983169 6.21461634
11.13474829 7.89261368 6.12240937
15.38860188 11.96777935 14.55652263
16.34765217 11.83141336 12.09960969
13.70192321 12.15633520 12.36577752
14.16706740 8.12799005 15.28527484
12.16396043 6.90843452 16.52638312
14.70106747 13.18239175 7.88507659
11.93402301 13.93680636 7.99071425
13.10222870 12.20404376 9.74628395
13.80234418 14.76978734 9.85279076
16.03936840 0.13345478 14.21301722
0.51993038 16.37269048 12.11358522
15.19091297 16.38954448 11.68394291
14.18182155 13.59250982 16.20240162
11.41235774 14.09798377 15.83012760
16.06774651 4.87193204 1.14616366
1.82986007 1.13902617 16.26771979
4.26758302 10.82065684 4.39468716
0.40375851 8.05647198 10.08380658
2.01193836 8.47645044 16.85207037
16.24792938 8.81952950 9.12685424
7.06008065 0.33888503 16.05043615
5.92034858 2.37313914 16.70066846
10.53849475 3.05899199 3.28910075
8.32507288 10.10501358 10.50208770
10.70460074 16.49492951 12.36552250
13.91485521 4.22226260 16.00923911
16.17710640 3.82003113 12.91232058
0.64093786 9.62695476 6.12118812
13.12423507 10.66650321 2.42392218
12.14719802 8.23563134 7.87829068
12.75294477 6.84849338 6.92340166
13.18663620 14.33872741 4.28482134
0.65405127 15.45713808 3.14058963
13.80410103 12.23596437 5.18048849
1.02944298 0.97258319 2.63788883
1.48095326 3.56620153 1.63180775
3.18655661 5.06175973 5.74477014
2.80126179 2.98450320 7.33618844
5.93290496 6.08953368 10.59408476
16.29879388 9.88126131 0.89104986
2.33344855 8.28532192 2.84114549
2.31503254 8.31213458 6.52423884
2.86594542 11.38838118 13.63816980
5.61975419 9.79828995 11.48077955
0.72979939 8.44577235 14.58881145
0.74209748 12.67755543 2.34379772
5.91118637 14.78980379 14.30417959
2.57614918 14.54518563 12.12247390
2.90235178 11.75701254 16.29531294
11.19342376 5.67042249 3.84751898
11.32589018 5.57785382 10.92737958
8.30946758 3.75138740 15.53987294
11.40952062 11.87231114 5.82524377
5.85984150 8.29896080 7.52366127
5.89565996 5.21661857 15.57005059
6.53190043 11.55658770 9.18974226
9.40370927 11.69792565 15.81311651
16.72839383 1.00702399 5.23204791
15.32906839 1.52535530 2.60306524
14.58839745 3.33730236 8.10009489
12.27735057 1.95464415 6.65271258
12.05810566 16.71200118 9.43215923
16.44859227 5.99082651 14.22917561
13.55675001 1.25104482 14.86697622
13.84700964 9.25868321 12.83520715
11.77094400 11.26643542 16.26779199
15.29784836 15.27082785 5.89366593
11.83471422 13.73848410 1.97302587
16.64328301 13.75682945 13.23346805
2.53009028 1.02417330 1.76392346
2.16881421 3.67631293 0.02274210
3.65925846 5.69935283 4.18454443
3.88878445 2.56026708 8.63468560
5.27212540 4.89103868 9.50353736
16.58115388 8.55965744 1.99931304
3.12215939 9.15928661 1.55716272
3.28599265 8.18815757 7.97275546
4.07066809 11.99064099 12.49373487
6.94116580 9.19460223 12.41696221
16.97895036 9.74250426 15.35393932
2.42175905 12.36499771 2.07492842
4.42579571 15.40027348 14.97401966
3.54475871 14.86120302 10.69899046
3.71673085 13.03051889 17.14457511
11.27004653 5.10565138 5.50022521
11.76263757 5.64606589 12.62592090
8.81604908 2.68247420 16.85352315
10.57246873 11.28005612 7.27662752
5.34772552 6.77950785 8.16896775
7.03507578 6.30460840 14.85223340
5.99811457 12.79277993 10.30100121
8.36461598 12.34191878 14.60524390
15.02200588 0.61629966 5.36975504
16.24458479 3.00114110 2.42263627
15.11643018 2.40574369 9.47594129
11.48353196 3.17532799 7.59452421
11.97593041 0.57476167 10.84440702
14.75568215 5.92009579 13.90322117
13.39107346 16.74542121 15.36234746
15.39422433 9.26237766 12.01426066
10.85924537 12.09007206 0.37204696
16.54805301 14.49741808 4.89691239
13.44459690 14.34873598 1.84904148
0.23618225 14.78399680 14.42043052
6.41110612 4.26019771 7.12210602
7.30747317 3.21340973 6.02389634
7.45561298 4.96578130 5.87069419
3.66958053 3.58995256 14.90629071
2.45211609 2.42866535 14.31812529
3.53073567 1.98684293 15.66126852
2.79473999 7.23013250 15.70612109
2.27914462 6.46201024 14.17569728
3.02177992 5.49386684 15.46915834
5.01973177 8.79491925 16.02538841
4.73195151 10.52945499 16.25323628
3.50012875 9.52261450 15.49476106
0.43431363 16.27972342 6.56320004
2.12814830 16.71588908 6.86165343
1.73079309 15.35433806 5.80225334
5.90800213 7.13657513 3.31173892
6.87985233 6.67071528 4.72387540
7.65764924 7.35046925 3.29837529
6.92768042 9.16715040 15.49891976
7.83784327 10.09769070 14.28171378
8.56189963 9.70670243 15.82167951
6.62754084 15.41050088 1.13589321
7.56813859 16.84172052 1.61984940
8.38532649 15.27659025 1.39305214
16.14255035 15.88793990 7.78217076
15.62526725 16.71170465 9.23884889
14.46907496 16.45850840 7.91314068
12.24414063 4.31387207 2.73746259
13.56226939 5.51927148 2.58334223
12.45013374 5.21429389 1.21716894
16.95797214 15.71832589 16.94923970
15.22687840 15.25449625 16.99188472
15.83242124 16.54950733 0.86584313
14.27814246 2.00772563 12.49000286
13.63563126 3.11949136 13.71260269
12.53475630 1.98759925 12.89447395
0.73809398 7.50216580 4.37796059
1.29253873 6.00494902 3.58764863
16.79483791 6.60161073 3.29787554
14.58417272 9.99046925 4.27997115
15.40139663 8.44614347 4.61911189
14.65031358 9.36425706 5.94040568
11.47324007 14.58437355 10.57212007
10.47900621 13.15928932 10.32676257
10.56423930 13.89039348 11.92400004
15.55944743 13.78254211 2.32628568
15.98315224 12.24169864 3.09873454
14.46280423 12.37811557 2.20723999
13.65871825 14.70741279 13.04128824
13.01724033 16.34137184 13.28549497
11.96587159 15.05362499 12.69097290
3.58885736 11.71510720 6.37560048
5.36623569 11.68883443 6.27128818
4.55483694 11.49500239 7.84950458
9.37199291 8.09207504 9.05090238
8.26183808 9.20032622 8.21244540
7.72673459 8.31819882 9.66327898
13.61365474 16.37353684 3.85864710
14.27496079 16.98753925 2.32399564
13.11702486 0.82419470 3.25346082
13.68484301 3.88959496 6.29466997
13.64778118 4.72845017 4.74170266
12.86703755 3.14035245 4.89274665
15.89033507 6.73666852 6.97491117
11.22992530 6.70231913 7.86349383
0.79613113 9.28051087 8.82348892
16.16354743 12.11751343 11.18981642
10.77296818 9.23059905 13.36446181
9.21012332 6.75783436 0.31897457
14.63072743 6.16164102 0.57178220
10.55952220 7.26998275 15.25682299
12.12991340 6.96342976 14.43227088
11.25401591 5.61562395 15.21832896
9.71664789 10.64086482 3.93072804
9.62788515 11.79212631 5.85852867
16.59003827 4.65984674 15.93215140
7.02344893 13.88945452 3.79663939
13.45831552 4.48743624 15.46505006
9.28847927 5.56145053 14.15220401
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91911
maximum and minimum number of plane-waves per node : 91911 91911
maximum number of plane-waves: 91911
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -27 IYMIN= -27 IZMIN= -27
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 2667847. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32217. kBytes
fftplans : 56030. kBytes
grid : 138673. kBytes
one-center: 1182. kBytes
wavefun : 2409745. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1209.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1274
Maximum index for augmentation-charges 1291 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 9564
total energy-change (2. order) : 0.4851644E+04 (-0.2881439E+05)
number of electron 1209.0000000 magnetization
augmentation part 1209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1016.74290517
Ewald energy TEWEN = -18120.10773388
-Hartree energ DENC = -32809.34315954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2989.91985607
PAW double counting = 43340.34751289 -42319.78937379
entropy T*S EENTRO = -0.02820948
eigenvalues EBANDS = -5186.19074953
atomic energy EATOM = 55940.09286969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4851.64391760 eV
energy without entropy = 4851.67212708 energy(sigma->0) = 4851.65802234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.7149746E+04 (-0.6711264E+04)
number of electron 1209.0000000 magnetization
augmentation part 1209.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1016.74290517
Ewald energy TEWEN = -18120.10773388
-Hartree energ DENC = -32809.34315954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2989.91985607
PAW double counting = 43340.34751289 -42319.78937379
entropy T*S EENTRO = -0.02820948
eigenvalues EBANDS = -12335.93652176
atomic energy EATOM = 55940.09286969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2298.10185463 eV
energy without entropy = -2298.07364516 energy(sigma->0) = -2298.08774990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------