vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.24 07:09:35
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical_BPDABAPP_6_geomfrom996
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.73 0.75
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: Optical_BPDABAPP_6_geomfrom996
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 0.486 0.068 0.038- 4 1.41 2 1.41 466 1.44
2 0.534 0.083 0.974- 260 1.08 3 1.40 1 1.41
3 0.606 0.121 0.986- 259 1.09 2 1.40 6 1.40
4 0.506 0.100 0.110- 261 1.08 5 1.39 1 1.41
5 0.575 0.140 0.121- 262 1.09 4 1.39 6 1.40
6 0.629 0.145 0.060- 429 1.39 3 1.40 5 1.40
7 0.731 0.229 0.108- 10 1.39 8 1.39 429 1.40
8 0.693 0.299 0.096- 264 1.09 9 1.39 7 1.39
9 0.724 0.367 0.128- 263 1.09 8 1.39 12 1.41
10 0.799 0.228 0.152- 265 1.09 7 1.39 11 1.41
11 0.826 0.296 0.188- 266 1.09 12 1.38 10 1.41
12 0.790 0.366 0.177- 11 1.38 9 1.41 13 1.55
13 0.803 0.441 0.224- 12 1.55 26 1.55 27 1.55 14 1.58
14 0.866 0.448 0.290- 17 1.41 15 1.41 13 1.58
15 0.947 0.449 0.276- 268 1.09 16 1.41 14 1.41
16 1.000 0.487 0.325- 267 1.09 19 1.40 15 1.41
17 0.846 0.476 0.365- 269 1.09 18 1.40 14 1.41
18 0.898 0.514 0.414- 270 1.10 17 1.40 19 1.40
19 0.975 0.526 0.392- 16 1.40 18 1.40 430 1.42
20 0.070 0.631 0.441- 430 1.40 21 1.40 23 1.41
21 0.116 0.656 0.378- 272 1.09 20 1.40 22 1.40
22 0.165 0.721 0.385- 271 1.08 21 1.40 25 1.42
23 0.078 0.673 0.510- 273 1.09 24 1.40 20 1.41
24 0.127 0.737 0.518- 274 1.09 23 1.40 25 1.41
25 0.172 0.764 0.455- 24 1.41 22 1.42 467 1.46
26 0.825 0.507 0.167- 277 1.09 275 1.10 276 1.10 13 1.55
27 0.720 0.456 0.255- 278 1.08 279 1.09 280 1.10 13 1.55
28 0.072 0.696 0.833- 31 1.39 29 1.39 34 1.49
29 0.093 0.771 0.812- 30 1.39 28 1.39 35 1.48
30 0.143 0.816 0.856- 281 1.08 29 1.39 33 1.41
31 0.104 0.662 0.899- 282 1.09 28 1.39 32 1.40
32 0.157 0.707 0.942- 283 1.08 31 1.40 33 1.41
33 0.177 0.784 0.923- 30 1.41 32 1.41 36 1.49
34 0.021 0.663 0.771- 432 1.23 465 1.40 28 1.49
35 0.058 0.788 0.735- 431 1.22 465 1.40 29 1.48
36 0.233 0.828 0.971- 39 1.41 37 1.42 33 1.49
37 0.278 0.887 0.936- 284 1.09 38 1.38 36 1.42
38 0.328 0.929 0.982- 37 1.38 41 1.39 43 1.48
39 0.243 0.813 0.051- 285 1.09 40 1.40 36 1.41
40 0.290 0.859 0.098- 286 1.09 41 1.39 39 1.40
41 0.331 0.919 0.062- 38 1.39 40 1.39 42 1.48
42 0.383 0.980 0.094- 434 1.23 466 1.42 41 1.48
43 0.387 0.988 0.961- 433 1.23 466 1.42 38 1.48
44 0.683 0.282 0.765- 45 1.41 47 1.41 468 1.45
45 0.655 0.298 0.840- 288 1.09 46 1.40 44 1.41
46 0.696 0.348 0.889- 287 1.09 45 1.40 49 1.41
47 0.754 0.316 0.743- 289 1.09 48 1.40 44 1.41
48 0.795 0.366 0.793- 290 1.09 49 1.40 47 1.40
49 0.766 0.384 0.866- 435 1.39 48 1.40 46 1.41
50 0.865 0.471 0.940- 53 1.40 51 1.40 435 1.40
51 0.913 0.431 0.991- 292 1.09 50 1.40 52 1.41
52 0.970 0.472 0.032- 291 1.09 51 1.41 55 1.43
53 0.879 0.550 0.929- 293 1.08 50 1.40 54 1.41
54 0.933 0.591 0.975- 294 1.09 55 1.41 53 1.41
55 0.980 0.554 0.031- 54 1.41 52 1.43 56 1.60
56 0.039 0.594 0.091- 69 1.52 70 1.56 55 1.60 57 1.60
57 0.041 0.684 0.115- 60 1.41 58 1.42 56 1.60
58 0.055 0.702 0.194- 296 1.08 59 1.40 57 1.42
59 0.079 0.774 0.222- 295 1.09 62 1.39 58 1.40
60 0.043 0.750 0.067- 297 1.09 61 1.40 57 1.41
61 0.067 0.823 0.094- 298 1.09 60 1.40 62 1.41
62 0.090 0.836 0.171- 436 1.39 59 1.39 61 1.41
63 0.160 0.938 0.253- 64 1.40 66 1.40 436 1.41
64 0.132 0.941 0.329- 300 1.09 63 1.40 65 1.40
65 0.168 0.988 0.385- 299 1.08 64 1.40 68 1.41
66 0.228 0.980 0.238- 301 1.08 67 1.39 63 1.40
67 0.263 0.029 0.292- 302 1.08 66 1.39 68 1.40
68 0.233 0.035 0.367- 67 1.40 65 1.41 469 1.45
69 0.029 0.552 0.167- 304 1.08 305 1.09 303 1.10 56 1.52
70 0.122 0.569 0.066- 307 1.09 308 1.10 306 1.10 56 1.56
71 0.340 0.900 0.433- 72 1.39 74 1.39 77 1.48
72 0.322 0.919 0.510- 71 1.39 73 1.41 78 1.52
73 0.371 0.969 0.553- 309 1.09 72 1.41 76 1.43
74 0.409 0.923 0.399- 310 1.09 71 1.39 75 1.39
75 0.460 0.968 0.444- 311 1.09 74 1.39 76 1.43
76 0.440 0.998 0.519- 75 1.43 73 1.43 79 1.53
77 0.282 0.845 0.400- 438 1.22 467 1.43 71 1.48
78 0.251 0.870 0.530- 437 1.22 467 1.46 72 1.52
79 0.495 0.059 0.552- 82 1.43 80 1.43 76 1.53
80 0.502 0.083 0.631- 312 1.09 81 1.41 79 1.43
81 0.556 0.140 0.651- 84 1.39 80 1.41 86 1.52
82 0.544 0.097 0.497- 313 1.09 83 1.39 79 1.43
83 0.600 0.152 0.518- 314 1.09 84 1.38 82 1.39
84 0.604 0.173 0.595- 83 1.38 81 1.39 85 1.48
85 0.654 0.234 0.630- 440 1.22 468 1.42 84 1.48
86 0.577 0.181 0.727- 439 1.22 468 1.44 81 1.52
87 0.682 0.567 0.762- 88 1.41 90 1.41 470 1.45
88 0.740 0.600 0.716- 316 1.08 89 1.40 87 1.41
89 0.792 0.654 0.747- 315 1.09 92 1.40 88 1.40
90 0.678 0.591 0.840- 317 1.08 91 1.39 87 1.41
91 0.729 0.646 0.871- 318 1.09 90 1.39 92 1.40
92 0.787 0.679 0.824- 91 1.40 89 1.40 441 1.40
93 0.869 0.791 0.883- 94 1.39 441 1.40 96 1.40
94 0.898 0.844 0.829- 320 1.09 93 1.39 95 1.39
95 0.938 0.910 0.853- 319 1.09 94 1.39 98 1.42
96 0.879 0.811 0.961- 321 1.09 93 1.40 97 1.42
97 0.919 0.878 0.985- 322 1.09 98 1.40 96 1.42
98 0.954 0.929 0.932- 97 1.40 95 1.42 99 1.59
99 0.995 0.010 0.947- 112 1.54 113 1.55 98 1.59 100 1.63
100 0.046 0.041 0.020- 103 1.42 101 1.42 99 1.63
101 0.123 0.017 0.039- 324 1.10 102 1.42 100 1.42
102 0.176 0.062 0.082- 323 1.09 105 1.41 101 1.42
103 0.029 0.114 0.053- 325 1.09 104 1.40 100 1.42
104 0.081 0.160 0.095- 326 1.09 105 1.40 103 1.40
105 0.157 0.136 0.110- 104 1.40 102 1.41 442 1.42
106 0.273 0.227 0.166- 107 1.40 109 1.41 442 1.42
107 0.346 0.194 0.182- 328 1.09 106 1.40 108 1.41
108 0.408 0.239 0.210- 327 1.09 111 1.41 107 1.41
109 0.269 0.308 0.175- 329 1.09 110 1.41 106 1.41
110 0.331 0.353 0.204- 330 1.09 109 1.41 111 1.42
111 0.402 0.318 0.228- 108 1.41 110 1.42 471 1.47
112 0.052 0.023 0.879- 331 1.09 332 1.09 333 1.10 99 1.54
113 0.924 0.065 0.936- 336 1.10 334 1.10 335 1.10 99 1.55
114 0.284 0.160 0.536- 117 1.38 115 1.39 120 1.48
115 0.346 0.181 0.490- 114 1.39 116 1.41 121 1.52
116 0.402 0.234 0.516- 337 1.09 115 1.41 119 1.43
117 0.271 0.196 0.607- 338 1.09 114 1.38 118 1.39
118 0.323 0.252 0.631- 339 1.09 117 1.39 119 1.42
119 0.393 0.270 0.590- 118 1.42 116 1.43 122 1.53
120 0.236 0.099 0.499- 444 1.22 469 1.42 114 1.48
121 0.336 0.135 0.415- 443 1.21 469 1.46 115 1.52
122 0.449 0.322 0.634- 125 1.42 123 1.43 119 1.53
123 0.508 0.374 0.607- 340 1.09 124 1.42 122 1.43
124 0.547 0.423 0.660- 127 1.39 123 1.42 129 1.53
125 0.437 0.319 0.716- 341 1.09 126 1.38 122 1.42
126 0.470 0.372 0.767- 342 1.09 127 1.38 125 1.38
127 0.524 0.423 0.737- 126 1.38 124 1.39 128 1.46
128 0.567 0.479 0.784- 446 1.23 470 1.42 127 1.46
129 0.616 0.478 0.659- 445 1.21 470 1.45 124 1.53
130 0.920 0.847 0.545- 133 1.41 131 1.41 472 1.45
131 0.891 0.879 0.615- 344 1.08 132 1.39 130 1.41
132 0.930 0.940 0.651- 343 1.09 131 1.39 135 1.40
133 0.990 0.878 0.517- 345 1.09 134 1.41 130 1.41
134 0.031 0.937 0.556- 346 1.09 135 1.40 133 1.41
135 0.001 0.970 0.624- 447 1.39 132 1.40 134 1.40
136 0.089 0.070 0.698- 447 1.39 139 1.40 137 1.41
137 0.074 0.147 0.721- 348 1.09 138 1.39 136 1.41
138 0.123 0.187 0.772- 347 1.09 137 1.39 141 1.41
139 0.160 0.038 0.720- 349 1.09 136 1.40 140 1.42
140 0.208 0.079 0.774- 350 1.10 141 1.42 139 1.42
141 0.189 0.152 0.805- 138 1.41 140 1.42 142 1.58
142 0.222 0.186 0.884- 155 1.54 156 1.54 143 1.57 141 1.58
143 0.283 0.252 0.893- 144 1.41 146 1.41 142 1.57
144 0.268 0.315 0.942- 352 1.09 145 1.40 143 1.41
145 0.325 0.360 0.977- 351 1.09 148 1.40 144 1.40
146 0.362 0.238 0.878- 353 1.09 147 1.39 143 1.41
147 0.421 0.282 0.912- 354 1.09 146 1.39 148 1.40
148 0.403 0.344 0.962- 448 1.38 145 1.40 147 1.40
149 0.468 0.449 0.035- 448 1.38 150 1.40 152 1.40
150 0.410 0.506 0.037- 356 1.09 151 1.39 149 1.40
151 0.421 0.572 0.083- 355 1.09 150 1.39 154 1.40
152 0.537 0.461 0.075- 357 1.09 153 1.38 149 1.40
153 0.550 0.528 0.118- 358 1.09 152 1.38 154 1.40
154 0.491 0.584 0.123- 153 1.40 151 1.40 473 1.42
155 0.150 0.210 0.931- 360 1.09 359 1.09 361 1.10 142 1.54
156 0.263 0.120 0.928- 363 1.09 364 1.09 362 1.10 142 1.54
157 0.561 0.387 0.364- 158 1.39 160 1.40 163 1.50
158 0.533 0.458 0.339- 157 1.39 159 1.41 164 1.51
159 0.569 0.528 0.361- 365 1.09 158 1.41 162 1.43
160 0.622 0.384 0.418- 366 1.10 157 1.40 161 1.41
161 0.656 0.454 0.442- 367 1.09 160 1.41 162 1.42
162 0.637 0.528 0.409- 161 1.42 159 1.43 165 1.57
163 0.520 0.323 0.320- 450 1.22 471 1.44 157 1.50
164 0.468 0.442 0.282- 449 1.22 471 1.44 158 1.51
165 0.696 0.596 0.415- 168 1.42 166 1.43 162 1.57
166 0.717 0.638 0.483- 368 1.08 167 1.42 165 1.43
167 0.778 0.692 0.481- 170 1.40 166 1.42 172 1.49
168 0.737 0.618 0.347- 369 1.09 169 1.41 165 1.42
169 0.805 0.662 0.348- 370 1.09 170 1.38 168 1.41
170 0.827 0.697 0.417- 169 1.38 167 1.40 171 1.50
171 0.891 0.755 0.430- 452 1.22 472 1.42 170 1.50
172 0.801 0.763 0.526- 451 1.21 472 1.45 167 1.49
173 0.850 0.158 0.493- 174 1.40 176 1.41 474 1.42
174 0.862 0.129 0.568- 372 1.09 175 1.39 173 1.40
175 0.898 0.175 0.623- 371 1.09 174 1.39 178 1.40
176 0.881 0.231 0.473- 373 1.09 177 1.40 173 1.41
177 0.917 0.277 0.529- 374 1.09 176 1.40 178 1.40
178 0.925 0.249 0.605- 453 1.39 175 1.40 177 1.40
179 0.020 0.332 0.674- 453 1.39 180 1.39 182 1.40
180 0.077 0.334 0.617- 376 1.09 179 1.39 181 1.40
181 0.144 0.378 0.629- 375 1.09 180 1.40 184 1.41
182 0.034 0.372 0.744- 377 1.09 183 1.40 179 1.40
183 0.101 0.416 0.754- 378 1.09 184 1.40 182 1.40
184 0.157 0.423 0.696- 183 1.40 181 1.41 185 1.56
185 0.218 0.489 0.687- 198 1.54 199 1.55 184 1.56 186 1.57
186 0.252 0.539 0.755- 189 1.40 187 1.41 185 1.57
187 0.323 0.521 0.792- 380 1.09 186 1.41 188 1.42
188 0.371 0.577 0.829- 379 1.09 191 1.41 187 1.42
189 0.229 0.617 0.762- 381 1.08 190 1.39 186 1.40
190 0.275 0.673 0.798- 382 1.09 189 1.39 191 1.40
191 0.348 0.655 0.829- 454 1.39 190 1.40 188 1.41
192 0.453 0.735 0.893- 454 1.38 193 1.39 195 1.41
193 0.502 0.682 0.929- 384 1.09 192 1.39 194 1.40
194 0.564 0.708 0.974- 383 1.09 193 1.40 197 1.41
195 0.470 0.815 0.902- 385 1.09 196 1.39 192 1.41
196 0.531 0.841 0.948- 386 1.09 195 1.39 197 1.41
197 0.580 0.787 0.986- 194 1.41 196 1.41 475 1.44
198 0.289 0.460 0.642- 387 1.09 389 1.09 388 1.10 185 1.54
199 0.173 0.544 0.632- 390 1.09 392 1.10 391 1.10 185 1.55
200 0.507 0.787 0.180- 203 1.37 201 1.39 206 1.46
201 0.564 0.757 0.229- 202 1.39 200 1.39 207 1.48
202 0.615 0.805 0.269- 393 1.09 201 1.39 205 1.42
203 0.498 0.865 0.169- 394 1.08 200 1.37 204 1.38
204 0.545 0.915 0.213- 395 1.09 203 1.38 205 1.41
205 0.607 0.886 0.258- 204 1.41 202 1.42 208 1.47
206 0.469 0.725 0.137- 456 1.22 473 1.42 200 1.46
207 0.566 0.672 0.213- 455 1.22 473 1.42 201 1.48
208 0.661 0.947 0.284- 209 1.41 211 1.42 205 1.47
209 0.704 0.946 0.353- 396 1.09 210 1.39 208 1.41
210 0.741 0.015 0.375- 209 1.39 213 1.40 215 1.48
211 0.667 0.012 0.234- 397 1.09 212 1.39 208 1.42
212 0.701 0.081 0.258- 398 1.09 213 1.38 211 1.39
213 0.733 0.082 0.331- 212 1.38 210 1.40 214 1.47
214 0.767 0.147 0.374- 458 1.22 474 1.42 213 1.47
215 0.792 0.033 0.442- 457 1.22 474 1.43 210 1.48
216 0.090 0.257 0.344- 217 1.41 219 1.41 476 1.44
217 0.097 0.320 0.293- 400 1.08 218 1.40 216 1.41
218 0.155 0.375 0.302- 399 1.09 221 1.39 217 1.40
219 0.141 0.255 0.409- 401 1.09 220 1.40 216 1.41
220 0.200 0.310 0.417- 402 1.09 221 1.40 219 1.40
221 0.209 0.369 0.362- 459 1.38 218 1.39 220 1.40
222 0.300 0.469 0.411- 223 1.39 459 1.39 225 1.39
223 0.264 0.541 0.409- 404 1.09 222 1.39 224 1.39
224 0.296 0.602 0.452- 403 1.08 223 1.39 227 1.41
225 0.365 0.457 0.457- 405 1.09 222 1.39 226 1.41
226 0.397 0.520 0.499- 406 1.09 227 1.40 225 1.41
227 0.364 0.594 0.496- 226 1.40 224 1.41 228 1.54
228 0.392 0.663 0.545- 229 1.53 227 1.54 241 1.54 242 1.55
229 0.475 0.662 0.578- 230 1.40 232 1.40 228 1.53
230 0.491 0.657 0.657- 408 1.09 229 1.40 231 1.40
231 0.558 0.691 0.689- 407 1.09 234 1.40 230 1.40
232 0.533 0.694 0.531- 409 1.09 233 1.38 229 1.40
233 0.596 0.733 0.561- 410 1.09 232 1.38 234 1.40
234 0.608 0.733 0.641- 460 1.38 231 1.40 233 1.40
235 0.673 0.837 0.713- 460 1.38 238 1.39 236 1.40
236 0.695 0.908 0.679- 412 1.09 237 1.40 235 1.40
237 0.710 0.972 0.727- 411 1.10 240 1.39 236 1.40
238 0.664 0.832 0.793- 413 1.09 235 1.39 239 1.39
239 0.680 0.896 0.840- 414 1.08 238 1.39 240 1.40
240 0.703 0.966 0.807- 428 1.09 237 1.39 239 1.40
241 0.389 0.740 0.499- 416 1.09 417 1.10 415 1.10 228 1.54
242 0.333 0.674 0.612- 419 1.09 420 1.10 418 1.10 228 1.55
243 0.751 0.808 0.117- 246 1.39 244 1.39 249 1.48
244 0.740 0.886 0.099- 243 1.39 245 1.40 250 1.49
245 0.786 0.945 0.130- 421 1.09 244 1.40 248 1.43
246 0.813 0.786 0.164- 422 1.09 243 1.39 247 1.40
247 0.862 0.844 0.193- 423 1.09 246 1.40 248 1.42
248 0.848 0.924 0.181- 247 1.42 245 1.43 251 1.51
249 0.690 0.761 0.081- 462 1.22 475 1.42 243 1.48
250 0.670 0.889 0.048- 461 1.22 475 1.44 244 1.49
251 0.895 0.980 0.230- 254 1.41 252 1.43 248 1.51
252 0.916 0.058 0.210- 424 1.09 253 1.41 251 1.43
253 0.961 0.102 0.262- 256 1.40 252 1.41 258 1.50
254 0.918 0.953 0.303- 425 1.09 255 1.39 251 1.41
255 0.961 0.996 0.356- 426 1.09 256 1.38 254 1.39
256 0.983 0.070 0.334- 255 1.38 253 1.40 257 1.48
257 0.028 0.127 0.379- 464 1.22 476 1.43 256 1.48
258 0.993 0.183 0.261- 463 1.22 476 1.44 253 1.50
259 0.646 0.127 0.938- 3 1.09
260 0.520 0.063 0.917- 2 1.08
261 0.469 0.091 0.160- 4 1.08
262 0.589 0.163 0.178- 5 1.09
263 0.694 0.421 0.117- 9 1.09
264 0.639 0.300 0.064- 8 1.09
265 0.831 0.174 0.160- 10 1.09
266 0.876 0.293 0.226- 11 1.09
267 0.061 0.487 0.310- 16 1.09
268 0.967 0.421 0.223- 15 1.09
269 0.788 0.466 0.386- 17 1.09
270 0.878 0.537 0.469- 18 1.10
271 0.201 0.736 0.336- 22 1.08
272 0.117 0.624 0.324- 21 1.09
273 0.045 0.653 0.560- 23 1.09
274 0.130 0.768 0.573- 24 1.09
275 0.819 0.564 0.195- 26 1.10
276 0.789 0.506 0.115- 26 1.10
277 0.885 0.500 0.147- 26 1.09
278 0.717 0.486 0.310- 27 1.08
279 0.689 0.401 0.261- 27 1.09
280 0.688 0.491 0.212- 27 1.10
281 0.155 0.874 0.837- 30 1.08
282 0.090 0.603 0.913- 31 1.09
283 0.185 0.681 0.992- 32 1.08
284 0.275 0.898 0.874- 37 1.09
285 0.211 0.766 0.078- 39 1.09
286 0.295 0.848 0.160- 40 1.09
287 0.673 0.362 0.946- 46 1.09
288 0.601 0.273 0.860- 45 1.09
289 0.778 0.306 0.686- 47 1.09
290 0.848 0.393 0.772- 48 1.09
291 0.006 0.436 0.071- 52 1.09
292 0.903 0.370 0.004- 51 1.09
293 0.845 0.581 0.886- 53 1.08
294 0.936 0.654 0.965- 54 1.09
295 0.090 0.781 0.284- 59 1.09
296 0.048 0.658 0.239- 58 1.08
297 0.028 0.746 0.006- 60 1.09
298 0.069 0.872 0.054- 61 1.09
299 0.144 0.990 0.442- 65 1.08
300 0.082 0.907 0.346- 64 1.09
301 0.253 0.975 0.181- 66 1.08
302 0.315 0.060 0.275- 67 1.08
303 0.081 0.557 0.202- 69 1.10
304 0.019 0.490 0.157- 69 1.08
305 0.979 0.574 0.200- 69 1.09
306 0.165 0.595 0.106- 70 1.10
307 0.138 0.584 0.007- 70 1.09
308 0.127 0.506 0.070- 70 1.10
309 0.354 0.985 0.611- 73 1.09
310 0.423 0.904 0.341- 74 1.09
311 0.517 0.980 0.418- 75 1.09
312 0.465 0.058 0.676- 80 1.09
313 0.538 0.085 0.435- 82 1.09
314 0.638 0.179 0.476- 83 1.09
315 0.839 0.676 0.711- 89 1.09
316 0.747 0.582 0.656- 88 1.08
317 0.637 0.564 0.879- 90 1.08
318 0.728 0.658 0.932- 91 1.09
319 0.958 0.947 0.806- 95 1.09
320 0.891 0.833 0.767- 94 1.09
321 0.857 0.772 0.006- 96 1.09
322 0.924 0.890 0.047- 97 1.09
323 0.234 0.039 0.090- 102 1.09
324 0.146 0.961 0.017- 101 1.10
325 0.972 0.140 0.043- 103 1.09
326 0.061 0.217 0.114- 104 1.09
327 0.463 0.210 0.222- 108 1.09
328 0.354 0.132 0.176- 107 1.09
329 0.214 0.337 0.164- 109 1.09
330 0.323 0.415 0.208- 110 1.09
331 0.082 0.078 0.885- 112 1.09
332 0.023 0.025 0.823- 112 1.09
333 0.096 0.977 0.878- 112 1.10
334 0.939 0.127 0.932- 113 1.10
335 0.882 0.057 0.984- 113 1.10
336 0.894 0.049 0.883- 113 1.10
337 0.454 0.244 0.481- 116 1.09
338 0.221 0.179 0.643- 117 1.09
339 0.308 0.284 0.683- 118 1.09
340 0.522 0.377 0.545- 123 1.09
341 0.401 0.274 0.741- 125 1.09
342 0.457 0.373 0.828- 126 1.09
343 0.904 0.965 0.703- 132 1.09
344 0.837 0.861 0.640- 131 1.08
345 0.012 0.855 0.462- 133 1.09
346 0.086 0.957 0.533- 134 1.09
347 0.105 0.245 0.788- 138 1.09
348 0.022 0.176 0.702- 137 1.09
349 0.177 0.981 0.699- 139 1.09
350 0.260 0.048 0.793- 140 1.10
351 0.308 0.403 0.021- 145 1.09
352 0.208 0.328 0.960- 144 1.09
353 0.380 0.188 0.843- 146 1.09
354 0.481 0.267 0.902- 147 1.09
355 0.376 0.616 0.084- 151 1.09
356 0.359 0.502 0.001- 150 1.09
357 0.583 0.418 0.069- 152 1.09
358 0.605 0.538 0.147- 153 1.09
359 0.167 0.223 0.991- 155 1.09
360 0.107 0.164 0.934- 155 1.09
361 0.121 0.262 0.908- 155 1.10
362 0.280 0.142 0.986- 156 1.10
363 0.316 0.103 0.898- 156 1.09
364 0.226 0.069 0.936- 156 1.09
365 0.547 0.582 0.338- 159 1.09
366 0.646 0.330 0.439- 160 1.10
367 0.701 0.450 0.487- 161 1.09
368 0.685 0.627 0.536- 166 1.08
369 0.717 0.598 0.290- 168 1.09
370 0.842 0.669 0.297- 169 1.09
371 0.903 0.154 0.682- 175 1.09
372 0.842 0.071 0.583- 174 1.09
373 0.872 0.254 0.415- 176 1.09
374 0.936 0.336 0.513- 177 1.09
375 0.185 0.380 0.581- 181 1.09
376 0.068 0.303 0.562- 180 1.09
377 0.991 0.368 0.790- 182 1.09
378 0.108 0.449 0.808- 183 1.09
379 0.427 0.558 0.852- 188 1.09
380 0.345 0.462 0.790- 187 1.09
381 0.176 0.637 0.735- 189 1.08
382 0.257 0.734 0.797- 190 1.09
383 0.601 0.664 0.001- 194 1.09
384 0.493 0.620 0.925- 193 1.09
385 0.434 0.856 0.871- 195 1.09
386 0.542 0.903 0.954- 196 1.09
387 0.335 0.504 0.643- 198 1.09
388 0.276 0.448 0.581- 198 1.10
389 0.315 0.408 0.668- 198 1.09
390 0.209 0.592 0.611- 199 1.09
391 0.121 0.568 0.661- 199 1.10
392 0.152 0.511 0.581- 199 1.10
393 0.662 0.780 0.302- 202 1.09
394 0.459 0.886 0.125- 203 1.08
395 0.534 0.977 0.211- 204 1.09
396 0.708 0.894 0.389- 209 1.09
397 0.646 0.007 0.175- 211 1.09
398 0.705 0.132 0.220- 212 1.09
399 0.160 0.422 0.260- 218 1.09
400 0.057 0.324 0.244- 217 1.08
401 0.136 0.208 0.450- 219 1.09
402 0.242 0.304 0.463- 220 1.09
403 0.266 0.657 0.450- 224 1.08
404 0.213 0.549 0.373- 223 1.09
405 0.390 0.399 0.461- 225 1.09
406 0.448 0.510 0.535- 226 1.09
407 0.570 0.687 0.751- 231 1.09
408 0.449 0.631 0.697- 230 1.09
409 0.523 0.696 0.468- 232 1.09
410 0.635 0.765 0.523- 233 1.09
411 0.731 0.026 0.701- 237 1.10
412 0.704 0.913 0.617- 236 1.09
413 0.647 0.777 0.818- 238 1.09
414 0.676 0.890 0.902- 239 1.08
415 0.415 0.785 0.536- 241 1.10
416 0.329 0.755 0.488- 241 1.09
417 0.420 0.739 0.444- 241 1.10
418 0.348 0.722 0.651- 242 1.10
419 0.328 0.621 0.647- 242 1.09
420 0.275 0.687 0.588- 242 1.10
421 0.773 0.005 0.118- 245 1.09
422 0.822 0.725 0.178- 246 1.09
423 0.912 0.825 0.227- 247 1.09
424 0.899 0.082 0.154- 252 1.09
425 0.900 0.895 0.322- 254 1.09
426 0.976 0.974 0.413- 255 1.09
427 0.987 0.717 0.664- 465 1.02
428 0.718 0.015 0.844- 240 1.09
429 0.707 0.161 0.072- 6 1.39 7 1.40
430 0.023 0.565 0.446- 20 1.40 19 1.42
431 0.067 0.845 0.695- 35 1.22
432 0.992 0.598 0.765- 34 1.23
433 0.407 0.006 0.895- 43 1.23
434 0.391 0.997 0.163- 42 1.23
435 0.792 0.444 0.914- 49 1.39 50 1.40
436 0.123 0.908 0.187- 62 1.39 63 1.41
437 0.220 0.863 0.593- 78 1.22
438 0.286 0.818 0.335- 77 1.22
439 0.545 0.174 0.790- 86 1.22
440 0.695 0.279 0.594- 85 1.22
441 0.850 0.716 0.860- 93 1.40 92 1.40
442 0.202 0.185 0.158- 105 1.42 106 1.42
443 0.379 0.136 0.359- 121 1.21
444 0.183 0.064 0.530- 120 1.22
445 0.660 0.493 0.605- 129 1.21
446 0.552 0.495 0.852- 128 1.23
447 0.025 0.036 0.662- 136 1.39 135 1.39
448 0.467 0.382 0.992- 149 1.38 148 1.38
449 0.428 0.490 0.248- 164 1.22
450 0.535 0.254 0.323- 163 1.22
451 0.758 0.807 0.560- 172 1.21
452 0.938 0.778 0.383- 171 1.22
453 0.950 0.293 0.669- 179 1.39 178 1.39
454 0.388 0.722 0.850- 192 1.38 191 1.39
455 0.612 0.625 0.237- 207 1.22
456 0.419 0.733 0.087- 206 1.22
457 0.818 0.987 0.489- 215 1.22
458 0.761 0.216 0.359- 214 1.22
459 0.277 0.411 0.359- 221 1.38 222 1.39
460 0.673 0.769 0.671- 234 1.38 235 1.38
461 0.640 0.948 0.023- 250 1.22
462 0.680 0.691 0.090- 249 1.22
463 0.982 0.233 0.213- 258 1.22
464 0.051 0.120 0.445- 257 1.22
465 0.016 0.722 0.715- 427 1.02 35 1.40 34 1.40
466 0.419 0.017 0.031- 42 1.42 43 1.42 1 1.44
467 0.228 0.827 0.461- 77 1.43 78 1.46 25 1.46
468 0.641 0.233 0.711- 85 1.42 86 1.44 44 1.45
469 0.267 0.087 0.424- 120 1.42 68 1.45 121 1.46
470 0.625 0.511 0.735- 128 1.42 129 1.45 87 1.45
471 0.462 0.360 0.272- 164 1.44 163 1.44 111 1.47
472 0.879 0.784 0.506- 171 1.42 172 1.45 130 1.45
473 0.504 0.655 0.161- 206 1.42 154 1.42 207 1.42
474 0.806 0.114 0.438- 214 1.42 173 1.42 215 1.43
475 0.644 0.811 0.034- 249 1.42 250 1.44 197 1.44
476 0.038 0.193 0.330- 257 1.43 258 1.44 216 1.44
LATTYP: Found a simple cubic cell.
ALAT = 17.2439483300
Lattice vectors:
A1 = ( 17.2439483300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.2439483300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.2439483300)
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 : 5127.5528
direct lattice vectors reciprocal lattice vectors
17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000
0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000
0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359
length of vectors
17.243948330 17.243948330 17.243948330 0.057991359 0.057991359 0.057991359
position of ions in fractional coordinates (direct lattice)
0.485547560 0.068267630 0.037602000
0.534462910 0.083442910 0.974069150
0.605501270 0.120644710 0.985836770
0.505584880 0.100255170 0.109919100
0.575224480 0.139842510 0.120604450
0.628663790 0.144668150 0.059765600
0.731381800 0.229153580 0.108108360
0.693250890 0.299409060 0.096421170
0.724422190 0.366651510 0.127536870
0.798938560 0.227903240 0.152232250
0.826150130 0.295787580 0.188182530
0.789740160 0.366348430 0.176726100
0.803182440 0.441346400 0.224290930
0.866012510 0.448389790 0.290418060
0.946802760 0.448702910 0.276391150
0.999995810 0.487135540 0.324932370
0.846377860 0.475645040 0.364813610
0.898267330 0.513907670 0.413731000
0.975416750 0.525755970 0.391688930
0.070278500 0.630658630 0.440561070
0.115730540 0.656079530 0.378291460
0.165043850 0.720578300 0.385053250
0.078465630 0.672989180 0.510020890
0.127400380 0.737287480 0.517732260
0.172257110 0.763557680 0.454623410
0.825404910 0.506988230 0.167085060
0.719825090 0.456033980 0.254686060
0.071532930 0.695695670 0.833289810
0.092560770 0.770890810 0.812213560
0.142959830 0.815657160 0.855900220
0.104161360 0.662445780 0.898861380
0.156573370 0.706555850 0.942278740
0.176841750 0.783527200 0.923054740
0.021218960 0.662914500 0.770978960
0.058257250 0.787697290 0.735482960
0.233095410 0.827826990 0.971105310
0.278477210 0.886694190 0.936177420
0.328413370 0.929256170 0.982390450
0.242990520 0.812608020 0.051052890
0.290240420 0.858934440 0.097991700
0.331030520 0.919053560 0.062444660
0.382530870 0.980077390 0.094237020
0.387499980 0.987590990 0.960828020
0.682856010 0.281516120 0.764864760
0.655198210 0.298279270 0.839847550
0.696209960 0.348269610 0.888989970
0.754284590 0.315515000 0.743103260
0.794851710 0.365759670 0.792651220
0.765947580 0.384125550 0.866238430
0.864529500 0.471094470 0.939674900
0.912985820 0.431265750 0.991154570
0.970360910 0.472140240 0.032177790
0.879491970 0.550037680 0.928764380
0.933326430 0.591073250 0.974564060
0.979775190 0.554380350 0.030754810
0.038886890 0.593966180 0.090504140
0.040917540 0.683608850 0.114892220
0.054602870 0.702101020 0.194113540
0.078713690 0.774419840 0.222288720
0.043249030 0.749988310 0.067101620
0.066793420 0.823117140 0.094201650
0.090044720 0.835808680 0.171331280
0.160045660 0.938104940 0.253273220
0.132120190 0.940806430 0.329259330
0.168287470 0.988132410 0.384708840
0.227563250 0.980259950 0.237847090
0.263182030 0.028545330 0.291789750
0.233085490 0.035240020 0.367152050
0.028533850 0.551556930 0.167180930
0.122202750 0.569341680 0.066067560
0.339643730 0.900321370 0.433145380
0.321875960 0.918579250 0.509525730
0.370563690 0.968582210 0.552508500
0.409155070 0.923137660 0.399486100
0.459718550 0.968145020 0.443530160
0.440428510 0.997687010 0.518554800
0.282402530 0.845367030 0.400362240
0.251028810 0.870065110 0.529866620
0.495257680 0.058980490 0.551808010
0.501537810 0.083205660 0.630883610
0.556273150 0.140120510 0.651189080
0.544413940 0.096853370 0.497125010
0.599861530 0.151676770 0.518199940
0.604456660 0.172719050 0.595498750
0.653689320 0.233717050 0.629884650
0.576821430 0.180564270 0.726940730
0.681734260 0.567229070 0.762140550
0.740390720 0.599733520 0.715713760
0.791930670 0.654357840 0.747065770
0.678413150 0.591036210 0.840445410
0.729231080 0.645786610 0.870548400
0.787057320 0.678765290 0.824389200
0.869476370 0.791387370 0.882961990
0.897775090 0.844444850 0.828939280
0.938459310 0.910093110 0.852932450
0.878721100 0.810634310 0.961489130
0.919052870 0.878354190 0.984701770
0.954315530 0.928909680 0.931581060
0.994592550 0.010448140 0.946775730
0.046404560 0.040643550 0.019783930
0.122862530 0.016681160 0.038506460
0.175895370 0.062252220 0.081532280
0.028579810 0.113596450 0.053090880
0.080924090 0.159946740 0.094835730
0.157461500 0.136493570 0.109588690
0.273268740 0.226543960 0.166041250
0.346047090 0.193972410 0.181538370
0.408419260 0.238564720 0.210358620
0.269279900 0.307742550 0.175327030
0.331198640 0.352609480 0.204193400
0.401946370 0.318243900 0.227808320
0.051881450 0.022903790 0.879388250
0.924128100 0.065074250 0.936384100
0.283508210 0.160460900 0.536475520
0.345714230 0.181218200 0.489660910
0.402457200 0.233605760 0.515940000
0.270741170 0.195729650 0.607383270
0.323237280 0.252430320 0.630710490
0.393087990 0.269691360 0.590094130
0.236386500 0.099060580 0.499429300
0.336463860 0.134950540 0.415287900
0.449350380 0.322211010 0.634451090
0.508095700 0.374088430 0.606924300
0.547236090 0.422602520 0.660397800
0.437427760 0.319193050 0.715994730
0.470026920 0.371948000 0.766667980
0.523700630 0.423094160 0.737297530
0.566942270 0.479428930 0.783893410
0.616346090 0.478204260 0.658598060
0.919578520 0.847053790 0.545184250
0.891309410 0.879414200 0.614802730
0.930261360 0.940094010 0.651014780
0.989847150 0.877777950 0.516950710
0.030852410 0.936771230 0.555586450
0.000753010 0.969741270 0.623506480
0.088998270 0.070369600 0.697782250
0.074290530 0.147248060 0.721187770
0.123022060 0.186659840 0.771949940
0.160227030 0.038226900 0.720209130
0.208044710 0.078629410 0.773684880
0.189462660 0.152357420 0.805025520
0.221623750 0.185684360 0.883922300
0.283124290 0.252111770 0.893250600
0.267572320 0.315280120 0.942423750
0.325068820 0.360487710 0.977467860
0.362304570 0.238170870 0.878146000
0.420578540 0.282267510 0.912208970
0.402846930 0.344463930 0.961524640
0.467895870 0.448887070 0.034561040
0.410289150 0.506031960 0.036991320
0.421113320 0.571687710 0.082916960
0.537437040 0.461158730 0.074645930
0.549643090 0.527849240 0.117655650
0.490932390 0.583706690 0.122731570
0.149922570 0.210263470 0.931243090
0.263005410 0.119909570 0.928056120
0.560903310 0.386636570 0.363924080
0.532542640 0.458201920 0.339055550
0.568880270 0.527780670 0.361188320
0.621542590 0.384135540 0.417754320
0.656362570 0.454274190 0.441645170
0.636557730 0.527538090 0.409083450
0.520054510 0.323309500 0.320330720
0.467811870 0.442344300 0.282068790
0.695615590 0.596230630 0.414863780
0.716852240 0.637513510 0.483300940
0.778132450 0.692423600 0.481161790
0.736602340 0.617654660 0.346669410
0.805279570 0.661840320 0.348008260
0.827015770 0.697209300 0.416686740
0.890542490 0.755318330 0.430280790
0.800761380 0.762776670 0.526352400
0.850396560 0.157735590 0.493058590
0.861945450 0.129135900 0.568074090
0.897966770 0.175331260 0.623226200
0.880524990 0.231045220 0.473183610
0.917247800 0.277257840 0.529040410
0.925242140 0.249472330 0.605008510
0.020242510 0.332276060 0.674185190
0.076877090 0.333590570 0.616569790
0.143651670 0.377798270 0.628691940
0.033964680 0.371609050 0.744154670
0.101133530 0.416401480 0.754434270
0.157052160 0.423003280 0.695719130
0.217834590 0.489318140 0.687133580
0.252213990 0.539369200 0.754801920
0.322785510 0.521364470 0.792385230
0.370886990 0.577084440 0.828705140
0.228974950 0.617068370 0.762291430
0.274986800 0.673207700 0.797788430
0.347526070 0.655312660 0.829144300
0.453420870 0.735487240 0.893285480
0.501930410 0.681928560 0.929467270
0.564428250 0.707768720 0.974385840
0.470453580 0.814715640 0.901805730
0.531404630 0.840557650 0.947944100
0.580294520 0.787019060 0.985963550
0.289457440 0.459829010 0.642296180
0.172776150 0.544291810 0.631756820
0.507111650 0.787268070 0.180151330
0.563740770 0.756580630 0.229058390
0.614799910 0.804777660 0.268556140
0.498066340 0.865365920 0.169467380
0.544582900 0.914546710 0.212589200
0.606555570 0.886002930 0.258132820
0.469246760 0.725213230 0.136620850
0.565523090 0.671926540 0.213371340
0.661030590 0.946682220 0.283802090
0.704120100 0.945725710 0.353356470
0.740518400 0.014506190 0.375229600
0.666934860 0.011981720 0.234142150
0.700740090 0.081331660 0.257682850
0.732878140 0.082018410 0.331022760
0.767028590 0.147348960 0.373878600
0.791904650 0.033082620 0.441698650
0.090334340 0.256577360 0.344250920
0.096642140 0.319557360 0.292644050
0.154935180 0.375001090 0.301926720
0.140919970 0.254577470 0.408534620
0.199559220 0.309864920 0.416619540
0.208742970 0.368842870 0.361940330
0.299713760 0.468574940 0.410757300
0.264262060 0.540934100 0.409086750
0.295787770 0.601797820 0.451856000
0.364831080 0.457412740 0.457282890
0.397051960 0.520063730 0.498565500
0.363687400 0.593971750 0.496229460
0.391944140 0.662986300 0.545232700
0.474528410 0.662368640 0.577849100
0.490713390 0.657214880 0.657310190
0.557818040 0.690576220 0.688761180
0.532524390 0.694266980 0.530500000
0.596119290 0.732676200 0.560972560
0.607948920 0.733131300 0.641350770
0.673274840 0.837365360 0.713067320
0.695389670 0.908054730 0.679171420
0.710347350 0.971787380 0.726893240
0.663892730 0.832240820 0.793013500
0.679555270 0.896062010 0.839939310
0.703405810 0.966177520 0.807198720
0.388997700 0.739870820 0.499438510
0.333158890 0.673912800 0.611981150
0.751333880 0.808489700 0.117078440
0.739849450 0.886150540 0.098919070
0.786145750 0.944838610 0.130410000
0.812931890 0.786222500 0.163718220
0.861513140 0.844148000 0.193052910
0.847860610 0.924340660 0.181455550
0.689773570 0.760859940 0.080861060
0.669976030 0.889489330 0.048209700
0.894831020 0.980126760 0.229624350
0.916035220 0.057675470 0.209961850
0.960507380 0.101608650 0.262476280
0.917855010 0.952663020 0.303399610
0.961215640 0.996345170 0.355718220
0.982978670 0.070322440 0.333849090
0.028394690 0.127137380 0.379075310
0.992680740 0.182690610 0.260952550
0.646014740 0.126914470 0.937615080
0.519735310 0.062826330 0.916577670
0.468773490 0.091228610 0.159830900
0.588685020 0.163377370 0.177790100
0.693657350 0.420775540 0.117116290
0.638816970 0.299825370 0.064373100
0.831226940 0.174109400 0.159906510
0.876177570 0.292699390 0.226239570
0.061242060 0.486601240 0.310359200
0.967428370 0.421380970 0.222925900
0.787711660 0.466447880 0.385645370
0.877730090 0.537197590 0.469147210
0.201049190 0.735673980 0.335734900
0.116600370 0.624422940 0.323693580
0.045278750 0.653114990 0.560027630
0.129875290 0.767791830 0.572832600
0.819141950 0.563975990 0.194993860
0.788670180 0.506364620 0.114670580
0.885203660 0.500080860 0.147489630
0.716923750 0.485973540 0.309607590
0.688998410 0.400912820 0.260610240
0.688107040 0.490690270 0.211731040
0.155255360 0.874215980 0.836554780
0.090059040 0.602574610 0.913238230
0.184723920 0.680690910 0.992225640
0.274709580 0.898269210 0.874272480
0.211164450 0.765568260 0.078401790
0.295168540 0.847502190 0.159964630
0.672665350 0.361898770 0.945935750
0.601160670 0.272974760 0.860227130
0.777728580 0.305706550 0.685526110
0.847936650 0.392844870 0.771704180
0.005913070 0.436257540 0.070536730
0.902836890 0.370068520 0.004203990
0.845406320 0.581230740 0.886195280
0.935963920 0.653700890 0.965392400
0.089821410 0.780741870 0.284133220
0.047863130 0.658347950 0.238806800
0.027834510 0.746475760 0.006005940
0.068868370 0.871709300 0.054052810
0.143715130 0.990226010 0.442413250
0.081517450 0.907007980 0.345841040
0.253001250 0.974554040 0.180889790
0.314588070 0.060466210 0.274878990
0.081334940 0.557084490 0.202242900
0.019434450 0.490126350 0.157397560
0.979381770 0.573755010 0.200233370
0.164659600 0.595270130 0.105973500
0.138303540 0.584137210 0.006933240
0.127468860 0.505980000 0.070311600
0.353964940 0.985013280 0.611338750
0.422757310 0.904228960 0.340634180
0.516638160 0.980478620 0.418354400
0.464730080 0.058177590 0.675814480
0.537740910 0.085318720 0.435215150
0.637991410 0.178935950 0.475779080
0.839068760 0.676042260 0.711212980
0.747339610 0.582254740 0.655734100
0.637408220 0.563671900 0.879250250
0.727821100 0.657796200 0.932390680
0.958346320 0.947381140 0.806021820
0.890510970 0.832660160 0.767292480
0.856680830 0.771605620 0.006363280
0.923578110 0.890330240 0.046585850
0.234006170 0.039387500 0.090146660
0.145869770 0.961462440 0.017046890
0.971970550 0.139675790 0.042627150
0.061195320 0.216716640 0.113993740
0.463081610 0.209568570 0.222182610
0.354440250 0.131705500 0.176379600
0.214016840 0.336650700 0.164282150
0.322977970 0.415140960 0.208297060
0.082206060 0.078011850 0.885279430
0.023097440 0.024586640 0.823067960
0.096038360 0.977170620 0.877737640
0.939365670 0.126637940 0.932323690
0.882297270 0.057103310 0.983813800
0.893740470 0.049180240 0.882917620
0.454014420 0.244018570 0.480700830
0.221375380 0.179446060 0.643311760
0.308151900 0.284266630 0.683141290
0.521943680 0.377190470 0.545328390
0.401048320 0.274256130 0.741319240
0.457362810 0.372764060 0.828493430
0.904141090 0.964965040 0.702948360
0.836983620 0.860738650 0.640435690
0.011500490 0.855105630 0.462251890
0.086021400 0.956937330 0.532643350
0.104803200 0.244972290 0.788299290
0.021508390 0.175861140 0.702055570
0.176620350 0.980796070 0.699185090
0.260160580 0.047989530 0.793320700
0.308383800 0.402793010 0.020967080
0.208351520 0.328433090 0.959669440
0.380015570 0.188416430 0.843427290
0.481314090 0.267025200 0.902489560
0.376463940 0.616123100 0.084396370
0.358643100 0.502472030 0.000826630
0.583283060 0.418188610 0.068901520
0.604583260 0.537593070 0.146784840
0.166605400 0.222674120 0.991103320
0.106960550 0.163899450 0.934042520
0.120901230 0.261993780 0.908118740
0.280286450 0.141598140 0.985512340
0.316203050 0.102794150 0.898298820
0.226347650 0.068680200 0.935764620
0.546554570 0.581971530 0.338206520
0.646059930 0.329574790 0.439220850
0.700625410 0.450274470 0.486534030
0.684714330 0.627050540 0.536370250
0.716564920 0.598351500 0.289936530
0.841542000 0.668600220 0.296570350
0.903304400 0.154114280 0.682354240
0.842235060 0.071266930 0.583493000
0.872418740 0.253954700 0.414927860
0.936260000 0.335677600 0.513381490
0.184660840 0.380372790 0.580522180
0.068140720 0.302903050 0.561880270
0.990568310 0.368385890 0.790332100
0.107903890 0.448895130 0.808416010
0.426761320 0.558212030 0.851838350
0.345155150 0.462014450 0.789876950
0.175899000 0.636796300 0.734969420
0.257069300 0.733849110 0.797089280
0.601011560 0.664061890 0.001484820
0.492631700 0.619757440 0.924801440
0.434142450 0.856456270 0.871145930
0.541575000 0.902681880 0.953595070
0.335097590 0.503841130 0.642949110
0.276228200 0.448260120 0.581260460
0.314519070 0.407603940 0.668121390
0.209149660 0.592036210 0.611226930
0.121185870 0.567826330 0.660633570
0.152440990 0.511499720 0.581162480
0.662391300 0.780108440 0.302044610
0.458742720 0.885515410 0.124755210
0.533895950 0.976764600 0.210855930
0.707833920 0.893558570 0.388800320
0.646211090 0.007089660 0.174655120
0.704621900 0.132226790 0.220258600
0.160077480 0.422095700 0.260062300
0.057192370 0.324098370 0.243921340
0.135548420 0.207916010 0.450441500
0.242235170 0.304368720 0.463317440
0.265640570 0.656920850 0.449736690
0.212995480 0.549486390 0.373308600
0.389726500 0.399391410 0.461305380
0.448207920 0.509876590 0.534569560
0.569536080 0.687308490 0.750921380
0.448900200 0.630743560 0.696925010
0.523404600 0.696098760 0.467946680
0.634856350 0.765133300 0.522852550
0.730920790 0.025955130 0.700803350
0.704254370 0.913062230 0.616822480
0.647011320 0.776576980 0.817811050
0.675706910 0.889983890 0.902372530
0.415221130 0.785350800 0.535500390
0.328868560 0.755183330 0.488359890
0.420270590 0.739150960 0.444004340
0.348422040 0.722067070 0.650980080
0.327942410 0.621170540 0.646902290
0.275424360 0.687064380 0.588487040
0.772913730 0.005427510 0.117982460
0.822078710 0.725397950 0.177861890
0.911683780 0.825367050 0.226708430
0.898790000 0.082095240 0.154285550
0.899903560 0.895238560 0.322413130
0.976200720 0.974267740 0.413008510
0.986658220 0.716523050 0.663853420
0.718332720 0.014876820 0.844280440
0.706616220 0.160965420 0.071832540
0.022715970 0.565164320 0.445965860
0.067378270 0.845301600 0.695081940
0.991619920 0.598121840 0.765428960
0.406862260 0.005992870 0.894583640
0.391382600 0.997085440 0.163174710
0.792441070 0.443535310 0.913732790
0.122749290 0.907589400 0.187206230
0.220128990 0.863160860 0.593001440
0.285673720 0.817723060 0.335067160
0.544874880 0.173603920 0.789782050
0.695302490 0.278884060 0.594322980
0.849890090 0.716061600 0.860302570
0.202384020 0.185369900 0.158094170
0.378550230 0.135716790 0.359389480
0.183010830 0.064192650 0.529602520
0.659576060 0.493213360 0.605197370
0.552287890 0.494508330 0.851755360
0.025173760 0.036209130 0.662342260
0.466948180 0.381553750 0.991550680
0.427720120 0.489571080 0.248222280
0.534889630 0.254177970 0.323270160
0.757710660 0.807121980 0.560115940
0.938023000 0.777803000 0.382646860
0.950204640 0.292651900 0.668672200
0.388000100 0.721671460 0.849690380
0.612260950 0.624587230 0.237437090
0.419314600 0.732803580 0.086931520
0.818176240 0.987488690 0.489067430
0.760763610 0.216447660 0.359457490
0.276851450 0.411268540 0.358650600
0.672842090 0.769083040 0.671017450
0.639589160 0.948117670 0.022684470
0.679621590 0.691473160 0.090444880
0.981724700 0.232921430 0.212611860
0.051496560 0.120045900 0.445352330
0.015760920 0.721716970 0.715090500
0.419496520 0.017159290 0.030811710
0.227965750 0.827352840 0.460586630
0.640569730 0.232512980 0.711193510
0.267066770 0.087348050 0.423892120
0.625315020 0.510909460 0.735375530
0.461939240 0.359577210 0.272105150
0.879234700 0.784497080 0.506493850
0.503883590 0.655079710 0.161444180
0.806232080 0.114411130 0.438485270
0.644316550 0.811446080 0.034111090
0.038226100 0.192899710 0.329896100
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
----------------------------------------------------------------------------------------
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)
0.057991359 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.057991359 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.057991359 0.000000000 0.000000000 1.000000000
Length of vectors
0.057991359 0.057991359 0.057991359
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= 980
number of dos NEDOS = 301 number of ions NIONS = 476
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1699
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 = 258 170 36 12
NGX,Y,Z is equivalent to a cutoff of 8.10, 8.10, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.20, 16.20, 16.20 a.u.
SYSTEM = Optical_BPDABAPP_6_geomfrom996
POSCAR = Optical_BPDABAPP_6_geomfrom996
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.12 28.12 28.12*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
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= -0.680E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 16.00 14.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1478.0000 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; METHOD = LEGACY
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 = 0.26E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.77 72.69
Fermi-wavevector in a.u.,A,eV,Ry = 1.081425 2.043596 15.911731 1.169479
Thomas-Fermi vector in A = 2.217441
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not 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 241
reciprocal 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 : 5127.55
direct lattice vectors reciprocal lattice vectors
17.243948330 0.000000000 0.000000000 0.057991359 0.000000000 0.000000000
0.000000000 17.243948330 0.000000000 0.000000000 0.057991359 0.000000000
0.000000000 0.000000000 17.243948330 0.000000000 0.000000000 0.057991359
length of vectors
17.243948330 17.243948330 17.243948330 0.057991359 0.057991359 0.057991359
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)
0.48554756 0.06826763 0.03760200
0.53446291 0.08344291 0.97406915
0.60550127 0.12064471 0.98583677
0.50558488 0.10025517 0.10991910
0.57522448 0.13984251 0.12060445
0.62866379 0.14466815 0.05976560
0.73138180 0.22915358 0.10810836
0.69325089 0.29940906 0.09642117
0.72442219 0.36665151 0.12753687
0.79893856 0.22790324 0.15223225
0.82615013 0.29578758 0.18818253
0.78974016 0.36634843 0.17672610
0.80318244 0.44134640 0.22429093
0.86601251 0.44838979 0.29041806
0.94680276 0.44870291 0.27639115
0.99999581 0.48713554 0.32493237
0.84637786 0.47564504 0.36481361
0.89826733 0.51390767 0.41373100
0.97541675 0.52575597 0.39168893
0.07027850 0.63065863 0.44056107
0.11573054 0.65607953 0.37829146
0.16504385 0.72057830 0.38505325
0.07846563 0.67298918 0.51002089
0.12740038 0.73728748 0.51773226
0.17225711 0.76355768 0.45462341
0.82540491 0.50698823 0.16708506
0.71982509 0.45603398 0.25468606
0.07153293 0.69569567 0.83328981
0.09256077 0.77089081 0.81221356
0.14295983 0.81565716 0.85590022
0.10416136 0.66244578 0.89886138
0.15657337 0.70655585 0.94227874
0.17684175 0.78352720 0.92305474
0.02121896 0.66291450 0.77097896
0.05825725 0.78769729 0.73548296
0.23309541 0.82782699 0.97110531
0.27847721 0.88669419 0.93617742
0.32841337 0.92925617 0.98239045
0.24299052 0.81260802 0.05105289
0.29024042 0.85893444 0.09799170
0.33103052 0.91905356 0.06244466
0.38253087 0.98007739 0.09423702
0.38749998 0.98759099 0.96082802
0.68285601 0.28151612 0.76486476
0.65519821 0.29827927 0.83984755
0.69620996 0.34826961 0.88898997
0.75428459 0.31551500 0.74310326
0.79485171 0.36575967 0.79265122
0.76594758 0.38412555 0.86623843
0.86452950 0.47109447 0.93967490
0.91298582 0.43126575 0.99115457
0.97036091 0.47214024 0.03217779
0.87949197 0.55003768 0.92876438
0.93332643 0.59107325 0.97456406
0.97977519 0.55438035 0.03075481
0.03888689 0.59396618 0.09050414
0.04091754 0.68360885 0.11489222
0.05460287 0.70210102 0.19411354
0.07871369 0.77441984 0.22228872
0.04324903 0.74998831 0.06710162
0.06679342 0.82311714 0.09420165
0.09004472 0.83580868 0.17133128
0.16004566 0.93810494 0.25327322
0.13212019 0.94080643 0.32925933
0.16828747 0.98813241 0.38470884
0.22756325 0.98025995 0.23784709
0.26318203 0.02854533 0.29178975
0.23308549 0.03524002 0.36715205
0.02853385 0.55155693 0.16718093
0.12220275 0.56934168 0.06606756
0.33964373 0.90032137 0.43314538
0.32187596 0.91857925 0.50952573
0.37056369 0.96858221 0.55250850
0.40915507 0.92313766 0.39948610
0.45971855 0.96814502 0.44353016
0.44042851 0.99768701 0.51855480
0.28240253 0.84536703 0.40036224
0.25102881 0.87006511 0.52986662
0.49525768 0.05898049 0.55180801
0.50153781 0.08320566 0.63088361
0.55627315 0.14012051 0.65118908
0.54441394 0.09685337 0.49712501
0.59986153 0.15167677 0.51819994
0.60445666 0.17271905 0.59549875
0.65368932 0.23371705 0.62988465
0.57682143 0.18056427 0.72694073
0.68173426 0.56722907 0.76214055
0.74039072 0.59973352 0.71571376
0.79193067 0.65435784 0.74706577
0.67841315 0.59103621 0.84044541
0.72923108 0.64578661 0.87054840
0.78705732 0.67876529 0.82438920
0.86947637 0.79138737 0.88296199
0.89777509 0.84444485 0.82893928
0.93845931 0.91009311 0.85293245
0.87872110 0.81063431 0.96148913
0.91905287 0.87835419 0.98470177
0.95431553 0.92890968 0.93158106
0.99459255 0.01044814 0.94677573
0.04640456 0.04064355 0.01978393
0.12286253 0.01668116 0.03850646
0.17589537 0.06225222 0.08153228
0.02857981 0.11359645 0.05309088
0.08092409 0.15994674 0.09483573
0.15746150 0.13649357 0.10958869
0.27326874 0.22654396 0.16604125
0.34604709 0.19397241 0.18153837
0.40841926 0.23856472 0.21035862
0.26927990 0.30774255 0.17532703
0.33119864 0.35260948 0.20419340
0.40194637 0.31824390 0.22780832
0.05188145 0.02290379 0.87938825
0.92412810 0.06507425 0.93638410
0.28350821 0.16046090 0.53647552
0.34571423 0.18121820 0.48966091
0.40245720 0.23360576 0.51594000
0.27074117 0.19572965 0.60738327
0.32323728 0.25243032 0.63071049
0.39308799 0.26969136 0.59009413
0.23638650 0.09906058 0.49942930
0.33646386 0.13495054 0.41528790
0.44935038 0.32221101 0.63445109
0.50809570 0.37408843 0.60692430
0.54723609 0.42260252 0.66039780
0.43742776 0.31919305 0.71599473
0.47002692 0.37194800 0.76666798
0.52370063 0.42309416 0.73729753
0.56694227 0.47942893 0.78389341
0.61634609 0.47820426 0.65859806
0.91957852 0.84705379 0.54518425
0.89130941 0.87941420 0.61480273
0.93026136 0.94009401 0.65101478
0.98984715 0.87777795 0.51695071
0.03085241 0.93677123 0.55558645
0.00075301 0.96974127 0.62350648
0.08899827 0.07036960 0.69778225
0.07429053 0.14724806 0.72118777
0.12302206 0.18665984 0.77194994
0.16022703 0.03822690 0.72020913
0.20804471 0.07862941 0.77368488
0.18946266 0.15235742 0.80502552
0.22162375 0.18568436 0.88392230
0.28312429 0.25211177 0.89325060
0.26757232 0.31528012 0.94242375
0.32506882 0.36048771 0.97746786
0.36230457 0.23817087 0.87814600
0.42057854 0.28226751 0.91220897
0.40284693 0.34446393 0.96152464
0.46789587 0.44888707 0.03456104
0.41028915 0.50603196 0.03699132
0.42111332 0.57168771 0.08291696
0.53743704 0.46115873 0.07464593
0.54964309 0.52784924 0.11765565
0.49093239 0.58370669 0.12273157
0.14992257 0.21026347 0.93124309
0.26300541 0.11990957 0.92805612
0.56090331 0.38663657 0.36392408
0.53254264 0.45820192 0.33905555
0.56888027 0.52778067 0.36118832
0.62154259 0.38413554 0.41775432
0.65636257 0.45427419 0.44164517
0.63655773 0.52753809 0.40908345
0.52005451 0.32330950 0.32033072
0.46781187 0.44234430 0.28206879
0.69561559 0.59623063 0.41486378
0.71685224 0.63751351 0.48330094
0.77813245 0.69242360 0.48116179
0.73660234 0.61765466 0.34666941
0.80527957 0.66184032 0.34800826
0.82701577 0.69720930 0.41668674
0.89054249 0.75531833 0.43028079
0.80076138 0.76277667 0.52635240
0.85039656 0.15773559 0.49305859
0.86194545 0.12913590 0.56807409
0.89796677 0.17533126 0.62322620
0.88052499 0.23104522 0.47318361
0.91724780 0.27725784 0.52904041
0.92524214 0.24947233 0.60500851
0.02024251 0.33227606 0.67418519
0.07687709 0.33359057 0.61656979
0.14365167 0.37779827 0.62869194
0.03396468 0.37160905 0.74415467
0.10113353 0.41640148 0.75443427
0.15705216 0.42300328 0.69571913
0.21783459 0.48931814 0.68713358
0.25221399 0.53936920 0.75480192
0.32278551 0.52136447 0.79238523
0.37088699 0.57708444 0.82870514
0.22897495 0.61706837 0.76229143
0.27498680 0.67320770 0.79778843
0.34752607 0.65531266 0.82914430
0.45342087 0.73548724 0.89328548
0.50193041 0.68192856 0.92946727
0.56442825 0.70776872 0.97438584
0.47045358 0.81471564 0.90180573
0.53140463 0.84055765 0.94794410
0.58029452 0.78701906 0.98596355
0.28945744 0.45982901 0.64229618
0.17277615 0.54429181 0.63175682
0.50711165 0.78726807 0.18015133
0.56374077 0.75658063 0.22905839
0.61479991 0.80477766 0.26855614
0.49806634 0.86536592 0.16946738
0.54458290 0.91454671 0.21258920
0.60655557 0.88600293 0.25813282
0.46924676 0.72521323 0.13662085
0.56552309 0.67192654 0.21337134
0.66103059 0.94668222 0.28380209
0.70412010 0.94572571 0.35335647
0.74051840 0.01450619 0.37522960
0.66693486 0.01198172 0.23414215
0.70074009 0.08133166 0.25768285
0.73287814 0.08201841 0.33102276
0.76702859 0.14734896 0.37387860
0.79190465 0.03308262 0.44169865
0.09033434 0.25657736 0.34425092
0.09664214 0.31955736 0.29264405
0.15493518 0.37500109 0.30192672
0.14091997 0.25457747 0.40853462
0.19955922 0.30986492 0.41661954
0.20874297 0.36884287 0.36194033
0.29971376 0.46857494 0.41075730
0.26426206 0.54093410 0.40908675
0.29578777 0.60179782 0.45185600
0.36483108 0.45741274 0.45728289
0.39705196 0.52006373 0.49856550
0.36368740 0.59397175 0.49622946
0.39194414 0.66298630 0.54523270
0.47452841 0.66236864 0.57784910
0.49071339 0.65721488 0.65731019
0.55781804 0.69057622 0.68876118
0.53252439 0.69426698 0.53050000
0.59611929 0.73267620 0.56097256
0.60794892 0.73313130 0.64135077
0.67327484 0.83736536 0.71306732
0.69538967 0.90805473 0.67917142
0.71034735 0.97178738 0.72689324
0.66389273 0.83224082 0.79301350
0.67955527 0.89606201 0.83993931
0.70340581 0.96617752 0.80719872
0.38899770 0.73987082 0.49943851
0.33315889 0.67391280 0.61198115
0.75133388 0.80848970 0.11707844
0.73984945 0.88615054 0.09891907
0.78614575 0.94483861 0.13041000
0.81293189 0.78622250 0.16371822
0.86151314 0.84414800 0.19305291
0.84786061 0.92434066 0.18145555
0.68977357 0.76085994 0.08086106
0.66997603 0.88948933 0.04820970
0.89483102 0.98012676 0.22962435
0.91603522 0.05767547 0.20996185
0.96050738 0.10160865 0.26247628
0.91785501 0.95266302 0.30339961
0.96121564 0.99634517 0.35571822
0.98297867 0.07032244 0.33384909
0.02839469 0.12713738 0.37907531
0.99268074 0.18269061 0.26095255
0.64601474 0.12691447 0.93761508
0.51973531 0.06282633 0.91657767
0.46877349 0.09122861 0.15983090
0.58868502 0.16337737 0.17779010
0.69365735 0.42077554 0.11711629
0.63881697 0.29982537 0.06437310
0.83122694 0.17410940 0.15990651
0.87617757 0.29269939 0.22623957
0.06124206 0.48660124 0.31035920
0.96742837 0.42138097 0.22292590
0.78771166 0.46644788 0.38564537
0.87773009 0.53719759 0.46914721
0.20104919 0.73567398 0.33573490
0.11660037 0.62442294 0.32369358
0.04527875 0.65311499 0.56002763
0.12987529 0.76779183 0.57283260
0.81914195 0.56397599 0.19499386
0.78867018 0.50636462 0.11467058
0.88520366 0.50008086 0.14748963
0.71692375 0.48597354 0.30960759
0.68899841 0.40091282 0.26061024
0.68810704 0.49069027 0.21173104
0.15525536 0.87421598 0.83655478
0.09005904 0.60257461 0.91323823
0.18472392 0.68069091 0.99222564
0.27470958 0.89826921 0.87427248
0.21116445 0.76556826 0.07840179
0.29516854 0.84750219 0.15996463
0.67266535 0.36189877 0.94593575
0.60116067 0.27297476 0.86022713
0.77772858 0.30570655 0.68552611
0.84793665 0.39284487 0.77170418
0.00591307 0.43625754 0.07053673
0.90283689 0.37006852 0.00420399
0.84540632 0.58123074 0.88619528
0.93596392 0.65370089 0.96539240
0.08982141 0.78074187 0.28413322
0.04786313 0.65834795 0.23880680
0.02783451 0.74647576 0.00600594
0.06886837 0.87170930 0.05405281
0.14371513 0.99022601 0.44241325
0.08151745 0.90700798 0.34584104
0.25300125 0.97455404 0.18088979
0.31458807 0.06046621 0.27487899
0.08133494 0.55708449 0.20224290
0.01943445 0.49012635 0.15739756
0.97938177 0.57375501 0.20023337
0.16465960 0.59527013 0.10597350
0.13830354 0.58413721 0.00693324
0.12746886 0.50598000 0.07031160
0.35396494 0.98501328 0.61133875
0.42275731 0.90422896 0.34063418
0.51663816 0.98047862 0.41835440
0.46473008 0.05817759 0.67581448
0.53774091 0.08531872 0.43521515
0.63799141 0.17893595 0.47577908
0.83906876 0.67604226 0.71121298
0.74733961 0.58225474 0.65573410
0.63740822 0.56367190 0.87925025
0.72782110 0.65779620 0.93239068
0.95834632 0.94738114 0.80602182
0.89051097 0.83266016 0.76729248
0.85668083 0.77160562 0.00636328
0.92357811 0.89033024 0.04658585
0.23400617 0.03938750 0.09014666
0.14586977 0.96146244 0.01704689
0.97197055 0.13967579 0.04262715
0.06119532 0.21671664 0.11399374
0.46308161 0.20956857 0.22218261
0.35444025 0.13170550 0.17637960
0.21401684 0.33665070 0.16428215
0.32297797 0.41514096 0.20829706
0.08220606 0.07801185 0.88527943
0.02309744 0.02458664 0.82306796
0.09603836 0.97717062 0.87773764
0.93936567 0.12663794 0.93232369
0.88229727 0.05710331 0.98381380
0.89374047 0.04918024 0.88291762
0.45401442 0.24401857 0.48070083
0.22137538 0.17944606 0.64331176
0.30815190 0.28426663 0.68314129
0.52194368 0.37719047 0.54532839
0.40104832 0.27425613 0.74131924
0.45736281 0.37276406 0.82849343
0.90414109 0.96496504 0.70294836
0.83698362 0.86073865 0.64043569
0.01150049 0.85510563 0.46225189
0.08602140 0.95693733 0.53264335
0.10480320 0.24497229 0.78829929
0.02150839 0.17586114 0.70205557
0.17662035 0.98079607 0.69918509
0.26016058 0.04798953 0.79332070
0.30838380 0.40279301 0.02096708
0.20835152 0.32843309 0.95966944
0.38001557 0.18841643 0.84342729
0.48131409 0.26702520 0.90248956
0.37646394 0.61612310 0.08439637
0.35864310 0.50247203 0.00082663
0.58328306 0.41818861 0.06890152
0.60458326 0.53759307 0.14678484
0.16660540 0.22267412 0.99110332
0.10696055 0.16389945 0.93404252
0.12090123 0.26199378 0.90811874
0.28028645 0.14159814 0.98551234
0.31620305 0.10279415 0.89829882
0.22634765 0.06868020 0.93576462
0.54655457 0.58197153 0.33820652
0.64605993 0.32957479 0.43922085
0.70062541 0.45027447 0.48653403
0.68471433 0.62705054 0.53637025
0.71656492 0.59835150 0.28993653
0.84154200 0.66860022 0.29657035
0.90330440 0.15411428 0.68235424
0.84223506 0.07126693 0.58349300
0.87241874 0.25395470 0.41492786
0.93626000 0.33567760 0.51338149
0.18466084 0.38037279 0.58052218
0.06814072 0.30290305 0.56188027
0.99056831 0.36838589 0.79033210
0.10790389 0.44889513 0.80841601
0.42676132 0.55821203 0.85183835
0.34515515 0.46201445 0.78987695
0.17589900 0.63679630 0.73496942
0.25706930 0.73384911 0.79708928
0.60101156 0.66406189 0.00148482
0.49263170 0.61975744 0.92480144
0.43414245 0.85645627 0.87114593
0.54157500 0.90268188 0.95359507
0.33509759 0.50384113 0.64294911
0.27622820 0.44826012 0.58126046
0.31451907 0.40760394 0.66812139
0.20914966 0.59203621 0.61122693
0.12118587 0.56782633 0.66063357
0.15244099 0.51149972 0.58116248
0.66239130 0.78010844 0.30204461
0.45874272 0.88551541 0.12475521
0.53389595 0.97676460 0.21085593
0.70783392 0.89355857 0.38880032
0.64621109 0.00708966 0.17465512
0.70462190 0.13222679 0.22025860
0.16007748 0.42209570 0.26006230
0.05719237 0.32409837 0.24392134
0.13554842 0.20791601 0.45044150
0.24223517 0.30436872 0.46331744
0.26564057 0.65692085 0.44973669
0.21299548 0.54948639 0.37330860
0.38972650 0.39939141 0.46130538
0.44820792 0.50987659 0.53456956
0.56953608 0.68730849 0.75092138
0.44890020 0.63074356 0.69692501
0.52340460 0.69609876 0.46794668
0.63485635 0.76513330 0.52285255
0.73092079 0.02595513 0.70080335
0.70425437 0.91306223 0.61682248
0.64701132 0.77657698 0.81781105
0.67570691 0.88998389 0.90237253
0.41522113 0.78535080 0.53550039
0.32886856 0.75518333 0.48835989
0.42027059 0.73915096 0.44400434
0.34842204 0.72206707 0.65098008
0.32794241 0.62117054 0.64690229
0.27542436 0.68706438 0.58848704
0.77291373 0.00542751 0.11798246
0.82207871 0.72539795 0.17786189
0.91168378 0.82536705 0.22670843
0.89879000 0.08209524 0.15428555
0.89990356 0.89523856 0.32241313
0.97620072 0.97426774 0.41300851
0.98665822 0.71652305 0.66385342
0.71833272 0.01487682 0.84428044
0.70661622 0.16096542 0.07183254
0.02271597 0.56516432 0.44596586
0.06737827 0.84530160 0.69508194
0.99161992 0.59812184 0.76542896
0.40686226 0.00599287 0.89458364
0.39138260 0.99708544 0.16317471
0.79244107 0.44353531 0.91373279
0.12274929 0.90758940 0.18720623
0.22012899 0.86316086 0.59300144
0.28567372 0.81772306 0.33506716
0.54487488 0.17360392 0.78978205
0.69530249 0.27888406 0.59432298
0.84989009 0.71606160 0.86030257
0.20238402 0.18536990 0.15809417
0.37855023 0.13571679 0.35938948
0.18301083 0.06419265 0.52960252
0.65957606 0.49321336 0.60519737
0.55228789 0.49450833 0.85175536
0.02517376 0.03620913 0.66234226
0.46694818 0.38155375 0.99155068
0.42772012 0.48957108 0.24822228
0.53488963 0.25417797 0.32327016
0.75771066 0.80712198 0.56011594
0.93802300 0.77780300 0.38264686
0.95020464 0.29265190 0.66867220
0.38800010 0.72167146 0.84969038
0.61226095 0.62458723 0.23743709
0.41931460 0.73280358 0.08693152
0.81817624 0.98748869 0.48906743
0.76076361 0.21644766 0.35945749
0.27685145 0.41126854 0.35865060
0.67284209 0.76908304 0.67101745
0.63958916 0.94811767 0.02268447
0.67962159 0.69147316 0.09044488
0.98172470 0.23292143 0.21261186
0.05149656 0.12004590 0.44535233
0.01576092 0.72171697 0.71509050
0.41949652 0.01715929 0.03081171
0.22796575 0.82735284 0.46058663
0.64056973 0.23251298 0.71119351
0.26706677 0.08734805 0.42389212
0.62531502 0.51090946 0.73537553
0.46193924 0.35957721 0.27210515
0.87923470 0.78449708 0.50649385
0.50388359 0.65507971 0.16144418
0.80623208 0.11441113 0.43848527
0.64431655 0.81144608 0.03411109
0.03822610 0.19289971 0.32989610
position of ions in cartesian coordinates (Angst):
8.37275704 1.17720348 0.64840695
9.21625080 1.43888523 16.79679809
10.44123261 2.08039115 16.99971832
8.71827955 1.72879497 1.89543928
9.91914121 2.41143702 2.07969690
10.84064591 2.49465010 1.03059492
12.61190997 3.95151249 1.86421497
11.95438253 5.16299436 1.66268167
12.49189881 6.32251969 2.19923920
13.77685525 3.92995169 2.62508505
14.24609015 5.10054575 3.24500982
13.61823851 6.31729340 3.04745574
13.85003649 7.61055452 3.86766121
14.93347498 7.73201037 5.00795402
16.32661787 7.73740980 4.76607471
17.24387608 8.40014008 5.60311700
14.59489609 8.20199849 6.29082704
15.48967543 8.86179731 7.13435599
16.82003604 9.06610878 6.75426367
1.21187882 10.87504483 7.59701233
1.99565145 11.31340152 6.52323839
2.84600762 12.42561497 6.63983835
1.35305727 11.60499065 8.79477387
2.19688557 12.71374721 8.92774834
2.97039270 13.16674918 7.83950259
14.23323962 8.74247884 2.88120614
12.41262666 7.86382639 4.39179326
1.23351015 11.99654019 14.36920643
1.59611314 13.29320130 14.00576866
2.46519192 14.06514992 14.75909917
1.79615311 11.42318080 15.49991919
2.69994310 12.18381257 16.24860591
3.04945000 13.51110255 15.91710824
0.36589865 11.43126339 13.29472135
1.00458501 13.58301137 12.68263016
4.01948521 14.27500584 16.74568979
4.80204662 15.29010880 16.14339506
5.66314318 16.02404538 16.94029016
4.19011597 14.01257071 0.88035340
5.00489081 14.81142110 1.68976381
5.70827318 15.84811210 1.07679249
6.59634256 16.90040387 1.62501830
6.68202963 17.02996800 16.56846873
11.77513375 4.85444943 13.18928840
11.29820408 5.14351232 14.48228776
12.00540858 6.00554316 15.32969711
13.00684450 5.44072436 12.81403422
13.70638182 6.30714085 13.66843668
13.20796049 6.62384114 14.93737073
14.90790203 8.12352870 16.20370542
15.74348031 7.43672431 17.09141819
16.73285339 8.14156190 0.55487215
15.16591409 9.48482133 16.01556498
16.09423273 10.19243658 16.80533229
16.89519275 9.55970611 0.53033435
0.67056352 10.24232212 1.56064871
0.70557995 11.78811569 1.98119551
0.94156907 12.10699371 3.34728385
1.35733480 13.35405571 3.83313520
0.74578404 12.93275967 1.15709687
1.15178228 14.19378943 1.62440839
1.55272650 14.41264169 2.95442774
2.75981909 16.17663311 4.36743032
2.27827373 16.22321747 5.67773087
2.90194044 17.03930422 6.63389936
3.92408892 16.90355193 4.10142293
4.53829733 0.49223420 5.03160737
4.01931415 0.60767708 6.33115098
0.49203624 9.51101920 2.88285932
2.10725791 9.81769851 1.13926559
5.85679893 15.52509518 7.46913655
5.55041242 15.83993312 8.78623536
6.38998112 16.70218158 9.52742803
7.05544889 15.91853811 6.88871767
7.92736292 16.69464270 7.64821116
7.59472647 17.20406325 8.94193218
4.86973464 14.57746539 6.90382578
4.32872783 15.00335780 9.13699262
8.54019784 1.01705652 9.51534881
8.64849208 1.43479410 10.87892437
9.59234546 2.41623083 11.22907085
9.38784585 1.67013451 8.57239799
10.34398123 2.61550638 8.93581299
10.42321941 2.97835837 10.26874968
11.27218486 4.03020473 10.86169836
9.94667893 3.11364094 12.53532839
11.75579035 9.78126877 13.14231226
12.76725932 10.34177383 12.34173110
13.65601155 11.28371278 12.88236354
11.69852130 10.19179787 14.49259722
12.57482306 11.13591094 15.01169163
13.57197576 11.70459359 14.21572477
14.99320560 13.64664292 15.22575093
15.48118726 14.56156336 14.29418611
16.18274385 15.69359856 14.70792310
15.15262124 13.97853616 16.57986888
15.84810020 15.14629427 16.98014644
16.45616769 16.01807053 16.06413566
17.15070254 0.18016719 16.32615177
0.80019783 0.70085528 0.34115307
2.11863512 0.28764906 0.66400341
3.03313067 1.07347407 1.40593842
0.49282877 1.95885131 0.91549639
1.39545083 2.75811332 1.63534243
2.71525797 2.35368807 1.88974171
4.71223203 3.90651234 2.86320674
5.96721814 3.34485022 3.13043827
7.04276062 4.11379771 3.62741317
4.64344868 5.30669663 3.02333025
5.71117224 6.08037965 3.52110044
6.93114244 5.48778137 3.92831490
0.89464104 0.39495177 15.16412555
15.93561721 1.12213700 16.14695904
4.88880092 2.76697947 9.25095615
5.96147832 3.12491728 8.44368743
6.93995116 4.02828566 8.89684270
4.66864675 3.37515197 10.47368572
5.57388695 4.35289540 10.87593910
6.77838899 4.65054388 10.17555269
4.07623659 1.70819552 8.61213304
5.80196542 2.32708014 7.16120309
7.74857473 5.55619001 10.94044181
8.76157600 6.45076156 10.46577127
9.43651086 7.28733602 11.38786554
7.54298169 5.50414846 12.34657613
8.10511992 6.41385209 13.22038303
9.03066660 7.29581383 12.71392051
9.77632321 8.26724770 13.51741746
10.62824013 8.24612955 11.35683092
15.85716448 14.60655179 9.40112904
15.36969341 15.16457303 10.60162651
16.04137883 16.21093253 11.22606523
17.06887311 15.13635762 8.91427133
0.53201736 16.15363469 9.58050404
0.01298487 16.72216835 10.75171352
1.53468157 1.21344975 12.03252106
1.28106206 2.53913794 12.43612464
2.12138605 3.21875264 13.31146488
2.76294663 0.65918269 12.41924902
3.58751223 1.35588148 13.34138209
3.26708432 2.62724348 13.88181847
3.82166849 3.20193151 15.24231047
4.88218063 4.34740234 15.40316719
4.61400326 5.43667410 16.25110645
5.60546994 6.21623144 16.85540527
6.24756128 4.10700618 15.14270425
7.25243461 4.86740636 15.73008434
6.94667165 5.93991821 16.58048121
8.06837221 7.74058544 0.59596879
7.07500490 8.72598897 0.63787641
7.26165633 9.85815333 1.42981577
9.26753655 7.95219731 1.28719056
9.47801704 9.10220502 2.02884795
8.46561277 10.06540800 2.11637685
2.58525705 3.62577241 16.05830773
4.53525170 2.06771443 16.00335178
9.67218770 6.66714104 6.27548803
9.18313777 7.90121023 5.84665639
9.80974198 9.10102260 6.22831273
10.71784831 6.62401340 7.20373391
11.31828224 7.83348066 7.61570649
10.97676861 9.09683957 7.05421387
8.96779310 5.57513231 5.52376638
8.06692371 7.62776225 4.86397964
11.99515929 10.28137018 7.15388959
12.36136299 10.99325003 8.33401644
13.41807576 11.94011678 8.29712905
12.70193269 10.65080504 5.97794939
13.88619930 11.41274028 6.00103645
14.26101721 12.02264114 7.18532461
15.35646868 13.02467026 7.41973971
13.80828786 13.15328148 9.07639359
14.66419434 2.71998436 8.50227685
14.86334280 2.22681279 9.79584026
15.48449258 3.02340319 10.74688039
15.18372743 3.98413184 8.15955372
15.81697367 4.78101987 9.12274549
15.95482765 4.30188797 10.43273549
0.34906080 5.72975121 11.62561458
1.32566457 5.75241855 10.63209760
2.47712197 6.51473385 10.84113133
0.58568519 6.40800726 12.83216468
1.74394137 7.18040561 13.00942557
2.70819933 7.29424670 11.99694473
3.75632841 8.43777672 11.84889595
4.34916501 9.30085462 13.01576531
5.56609666 8.99038198 13.66384996
6.39555609 9.95121427 14.29014861
3.94843221 10.64069509 13.14491403
4.74185817 11.60875879 13.75702247
5.99272159 11.30017765 14.29772147
7.81876605 12.68270396 15.40376866
8.65526206 11.75914085 16.02768558
9.73297158 12.20472724 16.80225908
8.11247723 14.04891440 15.55069141
9.16351398 14.49453268 16.34629908
10.00656872 13.57131601 17.00190451
4.99138914 7.92926769 11.07572214
2.97934300 9.38573985 10.89398196
8.74460709 13.57560992 3.10652023
9.72111671 13.04643729 3.94987104
10.60157788 13.87754439 4.63096820
8.58863023 14.92232521 2.92228674
9.39075939 15.77039621 3.66587718
10.45941291 15.27818875 4.45122901
8.09166688 12.50553947 2.35588288
9.75185094 11.58666654 3.67936436
11.39877734 16.32453929 4.89386858
12.14181062 16.30804528 6.09326071
12.76946103 0.25014399 6.47043983
11.50059027 0.20661216 4.03753514
12.08352590 1.40247894 4.44346975
12.63771278 1.41432122 5.70813937
13.22660137 2.54087785 6.44714326
13.65556287 0.57047499 7.61662870
1.55772069 4.42440674 5.93624508
1.66649207 5.51043060 5.04633888
2.67169424 6.46649942 5.20640876
2.43001668 4.38992074 7.04474988
3.44118888 5.34329467 7.18416582
3.59955299 6.36030739 6.24128035
5.16824859 8.08008205 7.08307766
4.55692131 9.32783967 7.05427078
5.10054902 10.37737051 7.79178152
6.29112829 7.88760165 7.88536253
6.84674348 8.96795209 8.59723772
6.27140673 10.24241817 8.55695517
6.75866450 11.43250150 9.40196451
8.18274338 11.42185060 9.96440002
8.46183634 11.33297943 11.33462295
9.61898546 11.90826066 11.87696220
9.18282307 11.97190393 9.14791459
10.27945024 12.63423054 9.67338184
10.48343976 12.64207826 11.05941954
11.60991655 14.43948500 12.29609602
11.99126354 15.65844884 11.71159687
12.24919300 16.75745137 12.53450947
11.44813193 14.35111770 13.67468382
11.71821596 15.45164700 14.48387006
12.12949344 16.66071523 13.91929302
6.70785624 12.75829419 8.61229186
5.74497468 11.62091750 10.55297133
12.95596261 13.94155461 2.01889457
12.75792569 15.28073412 1.70575533
13.55625669 16.29274817 2.24878330
14.01815551 13.55758017 2.82314853
14.85588807 14.55644449 3.32899440
14.62046455 15.93928258 3.12901013
11.89441980 13.12022949 1.39436394
11.55303204 15.33830805 0.83132558
15.43041987 16.90125521 3.95963043
15.79606400 0.99455282 3.62057129
16.56293963 1.75213431 4.52612741
15.82744437 16.42767189 5.23180720
16.57515283 17.18092463 6.13398661
16.95043339 1.21263652 5.75687646
0.48963657 2.19235041 6.53675506
17.11773539 3.15030744 4.49985229
11.13984480 2.18850656 16.16818599
8.96228883 1.08337399 15.80541798
8.08350584 1.57314144 2.75611578
10.15125407 2.81727093 3.06580330
11.96139150 7.25583167 2.01954725
11.01572682 5.17017319 1.11004641
14.33363440 3.00233350 2.75741960
15.10876074 5.04729316 3.90126346
1.05605492 8.39092664 5.35181801
16.68228483 7.26627167 3.84412270
13.58325916 8.04340314 6.65004883
15.13553232 9.26340748 8.08995025
3.46688184 12.68592410 5.78939527
2.01065076 10.76751691 5.58175537
0.78078443 11.26228114 9.65708752
2.23956279 13.23976264 9.87789576
14.12524146 9.72517283 3.36246405
13.59978783 8.73172534 1.97737356
15.26440617 8.62336851 2.54330356
12.36259610 8.38010261 5.33885728
11.88105298 6.91331995 4.49394951
11.86568224 8.46143766 3.65107911
2.67721541 15.07493519 14.42550740
1.55297343 10.39076544 15.74783285
3.18536973 11.73779888 17.10988767
4.73707780 15.48970784 15.07590947
3.64130886 13.20141952 1.35195642
5.08987105 14.61428397 2.75842181
11.59940654 6.24056369 16.31166720
10.36638353 4.70716266 14.83371218
13.41111145 5.27158795 11.82117682
14.62177578 6.77419664 13.30722701
0.10196467 7.52280248 1.21633173
15.56847268 6.38144244 0.07249339
14.57814290 10.02271285 15.28150562
16.13971348 11.27238437 16.64717666
1.54887575 13.46307247 4.89957856
0.82534934 11.35251803 4.11797212
0.47997685 12.87218944 0.10356612
1.18756261 15.03171013 0.93208386
2.47821628 17.07540615 7.62895122
1.40568270 15.64039874 5.96366502
4.36274048 16.80515951 3.11925419
5.42474042 1.04267620 4.73999910
1.40253550 9.60633616 3.48746612
0.33512665 8.45171345 2.71415539
16.88840864 9.89380175 3.45281389
2.83938163 10.26480736 1.82740156
2.38489910 10.07283187 0.11955643
2.19806644 8.72509298 1.21244960
6.10375314 16.98551810 10.54189382
7.29000521 15.59247746 5.87387820
8.90888174 16.90732266 7.21408166
8.01378149 1.00321136 11.65370997
9.27277647 1.47123160 7.50482756
11.00149091 3.08556228 8.20430987
14.46885834 11.65763780 12.26411988
12.88708562 10.04037065 11.30744494
10.99143441 9.71992912 15.16174588
12.55050944 11.34300368 16.07809671
16.52567442 16.33659143 13.89899862
15.35592515 14.35834878 13.23115188
14.77255997 13.30552744 0.10972807
15.92613321 15.35280866 0.80332399
4.03519030 0.67919601 1.55448435
2.51537078 16.57940864 0.29395569
16.76060994 2.40856211 0.73506037
1.05524894 3.73705054 1.96570216
7.98535536 3.61378959 3.83130545
6.11194936 2.27112284 3.04148071
3.69049533 5.80518728 2.83287291
5.56941543 7.15866926 3.59186374
1.41755705 1.34523231 15.26571275
0.39829106 0.42397075 14.19294137
1.65608052 16.85027968 15.13566251
16.19837308 2.18373809 16.07694154
15.21428854 0.98468653 16.96483433
15.41161449 0.84806152 15.22498582
7.82900120 4.20784361 8.28918027
3.81738561 3.09435859 11.09323475
5.31375544 4.90187908 11.78005311
9.00036985 6.50425298 9.40361458
6.91565651 4.72925853 12.78327067
7.88674066 6.42792419 14.28649790
15.59096224 16.63980729 12.12160520
14.43290230 14.84253281 11.04363995
0.19831386 14.74539730 7.97104771
1.48334858 16.50137787 9.18487441
1.80722097 4.22428951 13.59339223
0.37088957 3.03254041 12.10620997
3.04563219 16.91279675 12.05671157
4.48619560 0.82752898 13.67998116
5.31775431 6.94574185 0.36155524
3.59280285 5.66348323 16.54849024
6.55296885 3.24904318 14.54401661
8.29975530 4.60456875 15.56248334
6.49172473 10.62439490 1.45532664
6.18442309 8.66460172 0.01425437
10.05810295 7.21122278 1.18813425
10.42540250 9.27022712 2.53115020
2.87293491 3.83978102 17.09053444
1.84442220 2.82627365 16.10658095
2.08481456 4.51780721 15.65955263
4.83324506 2.44171101 16.99412387
5.45258906 1.77257701 15.49021844
3.90312718 1.18431782 16.13627676
9.42475876 10.03548699 5.83201576
11.14062405 5.68317065 7.57390164
12.08154837 7.76450969 8.38976767
11.80717853 10.81282711 9.24914088
12.35640846 10.31794235 4.99965054
14.51150677 11.52930765 5.11404379
15.57653440 2.65753868 11.76648126
14.52345786 1.22892326 10.06172314
15.04394367 4.37918172 7.15499458
16.14481906 5.78840719 8.85272389
3.18428198 6.55912874 10.01049448
1.17501505 5.22324454 9.68903434
17.08130875 6.35242725 13.62844590
1.86068910 7.74072443 13.94028391
7.35905015 9.62577940 14.68905649
5.95183757 7.96695330 13.62059731
3.03319327 10.98088249 12.67377470
4.43288973 12.65445613 13.74496636
10.36381229 11.45104892 0.02560416
8.49491558 10.68706527 15.94722825
7.48632998 14.76868767 15.02199540
9.33889132 15.56579970 16.44374411
5.77840553 8.68821041 11.08698123
4.76326481 7.72977435 10.02322534
5.42355059 7.02870128 11.52105073
3.60656593 10.20904181 10.53996560
2.08972288 9.79156789 11.39193115
2.62868455 8.82027474 10.02153578
11.42224135 13.45214963 5.20844165
7.91053576 15.26978198 2.15127240
9.20647418 16.84327829 3.63598876
12.20585154 15.40847781 6.70445263
11.14323065 0.12225373 3.01174386
12.15046364 2.28011193 3.79812792
2.76036779 7.27859644 4.48450086
0.98622227 5.58873555 4.20616698
2.33738995 3.58529293 7.76738995
4.17709076 5.24851848 7.98942200
4.58069226 11.32790919 7.75523624
3.67288305 9.47531492 6.43731421
6.72042363 6.88708484 7.95472614
7.72887421 8.79228557 9.21808987
9.82105074 11.85191209 12.94884948
7.74081185 10.87650936 12.01773886
9.02556188 12.00349105 8.06924837
10.94743010 13.19391909 9.01604236
12.60396034 0.44756892 12.08461676
12.14412597 15.74479792 10.63645497
11.15702977 13.39125332 14.10229149
11.65185504 15.34683621 15.56046528
7.16005171 13.54254862 9.23414106
5.67099246 13.02234232 8.42125271
7.24712434 12.74588096 7.65638790
6.00817165 12.45128725 11.22546686
5.65502197 10.71143270 11.15514966
4.74940343 11.84770267 10.14784011
13.32808442 0.09359170 2.03448344
14.17588280 12.50872477 3.06704124
15.72102800 14.23258676 3.90934845
15.49868832 1.41564608 2.66049205
15.51789049 15.43744747 5.55967535
16.83355478 16.80022257 7.12189741
17.01388337 12.35568645 11.44745407
12.38689231 0.25653512 14.55872828
12.18485359 2.77567939 1.23867661
0.39171301 9.74566433 7.69021225
1.16186741 14.57633711 11.98595706
17.09944266 10.31398210 13.19901744
7.01591179 0.10334074 15.42615407
6.74898133 17.19368981 2.81377627
13.66481287 7.64829997 15.75636102
2.11668241 15.65042472 3.22817456
3.79589293 14.88430127 10.22568619
4.92614287 14.10077419 5.77788079
9.39579428 2.99361703 13.61896086
11.98976021 4.80906232 10.24847476
14.65546080 12.34772923 14.83501307
3.48989958 3.19650898 2.72616770
6.52770061 2.34029331 6.19729362
3.15582930 1.10693474 9.13243849
11.37369550 8.50494570 10.43599218
9.52362384 8.52727609 14.68762542
0.43409502 0.62438837 11.42139571
8.05203029 6.57949315 17.09824869
7.37558365 8.44213841 4.28033217
9.22360914 4.38303178 5.57445394
13.06592347 13.91796972 9.65861033
16.17522014 13.41239474 6.59834268
16.38527972 5.04647424 11.53054887
6.69065368 12.44446537 14.65201701
10.55779619 10.77034992 4.09435291
7.23063930 12.63642707 1.49904264
14.10858881 17.02820395 8.43345349
13.11856838 3.73241227 6.19846638
4.77401210 7.09189345 6.18455241
11.60245423 13.26202820 11.57099024
11.02904243 16.34929211 0.39116983
11.71935958 11.92372744 1.55962684
16.92881000 4.01648510 3.66626793
0.88800402 2.07006530 7.67963257
0.27178049 12.44525014 12.33098363
7.23377632 0.29589391 0.53131554
3.93102961 14.26682962 7.94233205
11.04595133 4.00944181 12.26378414
4.60528558 1.50622526 7.30957381
10.78289989 8.81009633 12.68077764
7.96565639 6.20053083 4.69216715
15.16147774 13.52782711 8.73395378
8.68894259 11.29616067 2.78393510
13.90262433 1.97289961 7.56121734
11.11056130 13.99253428 0.58820987
0.65916889 3.32635263 5.68871130
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 46583
maximum and minimum number of plane-waves per node : 46583 46583
maximum number of plane-waves: 46583
maximum index in each direction:
IXMAX= 28 IYMAX= 28 IZMAX= 28
IXMIN= 0 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 739106. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 366709. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 731. kBytes
wavefun : 189077. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =168 NGY =168 NGZ =168)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1478.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 375 (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
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------