vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.14 20:34:12
running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 3 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (C129N6O21H85)2 (P1) _ODPABAPP_6_Optical
NPAR = 1
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 2997
ICHARG = 11
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.73 0.75
NEDOS = 3000
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE 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: (C129N6O21H85)2 (P1) _ODPABAPP_6_Optica
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 0.508 0.034 0.449- 2 1.40 4 1.40 472 1.40
2 0.561 0.077 0.404- 260 1.08 3 1.37 1 1.40
3 0.601 0.040 0.346- 259 1.09 2 1.37 6 1.39
4 0.496 0.955 0.435- 261 1.09 5 1.39 1 1.40
5 0.531 0.919 0.371- 262 1.09 6 1.39 4 1.39
6 0.582 0.964 0.326- 5 1.39 3 1.39 429 1.41
7 0.539 0.989 0.213- 10 1.39 8 1.39 429 1.42
8 0.552 0.068 0.200- 264 1.09 9 1.39 7 1.39
9 0.489 0.118 0.194- 263 1.09 8 1.39 12 1.41
10 0.464 0.960 0.213- 265 1.09 7 1.39 11 1.39
11 0.401 0.010 0.206- 266 1.09 10 1.39 12 1.40
12 0.412 0.090 0.196- 11 1.40 9 1.41 13 1.52
13 0.343 0.145 0.187- 12 1.52 27 1.53 14 1.53 26 1.54
14 0.364 0.208 0.128- 15 1.40 17 1.41 13 1.53
15 0.343 0.202 0.049- 268 1.08 14 1.40 16 1.40
16 0.362 0.258 0.993- 267 1.09 19 1.39 15 1.40
17 0.409 0.274 0.148- 269 1.09 18 1.39 14 1.41
18 0.431 0.328 0.092- 270 1.09 17 1.39 19 1.39
19 0.407 0.322 0.015- 16 1.39 18 1.39 430 1.39
20 0.475 0.438 0.979- 21 1.39 430 1.39 23 1.40
21 0.446 0.513 0.970- 272 1.09 22 1.38 20 1.39
22 0.490 0.576 0.995- 271 1.09 21 1.38 25 1.39
23 0.551 0.426 0.005- 273 1.09 24 1.39 20 1.40
24 0.595 0.489 0.031- 274 1.09 23 1.39 25 1.39
25 0.563 0.563 0.029- 24 1.39 22 1.39 473 1.41
26 0.269 0.101 0.159- 277 1.09 275 1.10 276 1.10 13 1.54
27 0.323 0.178 0.267- 278 1.10 280 1.10 279 1.10 13 1.53
28 0.114 0.239 0.585- 431 1.22 471 1.42 43 1.50
29 0.130 0.105 0.602- 432 1.23 471 1.39 30 1.48
30 0.165 0.146 0.669- 31 1.38 43 1.40 29 1.48
31 0.213 0.116 0.725- 281 1.09 30 1.38 32 1.39
32 0.253 0.168 0.774- 31 1.39 433 1.40 41 1.40
33 0.380 0.126 0.759- 34 1.40 433 1.41 40 1.41
34 0.448 0.171 0.763- 282 1.09 35 1.39 33 1.40
35 0.501 0.166 0.703- 283 1.07 36 1.37 34 1.39
36 0.482 0.124 0.637- 35 1.37 39 1.38 37 1.45
37 0.516 0.127 0.560- 434 1.23 472 1.43 36 1.45
38 0.411 0.040 0.558- 435 1.21 472 1.42 39 1.48
39 0.418 0.075 0.637- 36 1.38 40 1.39 38 1.48
40 0.369 0.070 0.701- 284 1.09 39 1.39 33 1.41
41 0.230 0.246 0.777- 285 1.09 42 1.40 32 1.40
42 0.182 0.276 0.719- 286 1.09 43 1.39 41 1.40
43 0.153 0.226 0.662- 42 1.39 30 1.40 28 1.50
44 0.831 0.291 0.275- 47 1.39 45 1.40 474 1.41
45 0.861 0.336 0.214- 288 1.08 46 1.38 44 1.40
46 0.831 0.408 0.197- 287 1.09 45 1.38 49 1.40
47 0.773 0.322 0.322- 289 1.08 48 1.39 44 1.39
48 0.746 0.397 0.308- 290 1.08 49 1.38 47 1.39
49 0.777 0.440 0.248- 436 1.37 48 1.38 46 1.40
50 0.813 0.570 0.228- 436 1.38 51 1.39 53 1.40
51 0.788 0.646 0.215- 292 1.09 52 1.38 50 1.39
52 0.842 0.698 0.186- 291 1.08 51 1.38 55 1.39
53 0.891 0.551 0.223- 293 1.08 54 1.38 50 1.40
54 0.943 0.602 0.188- 294 1.09 53 1.38 55 1.39
55 0.917 0.676 0.166- 54 1.39 52 1.39 56 1.51
56 0.968 0.734 0.124- 55 1.51 70 1.51 57 1.55 69 1.55
57 0.935 0.740 0.041- 60 1.39 58 1.41 56 1.55
58 0.948 0.681 0.985- 296 1.09 59 1.40 57 1.41
59 0.917 0.687 0.909- 295 1.09 58 1.40 62 1.40
60 0.890 0.803 0.017- 297 1.08 57 1.39 61 1.39
61 0.857 0.809 0.943- 298 1.09 62 1.38 60 1.39
62 0.870 0.750 0.889- 61 1.38 59 1.40 437 1.41
63 0.768 0.719 0.804- 64 1.39 437 1.40 66 1.40
64 0.764 0.641 0.828- 300 1.09 65 1.38 63 1.39
65 0.694 0.603 0.829- 299 1.08 64 1.38 68 1.41
66 0.702 0.755 0.772- 301 1.10 63 1.40 67 1.40
67 0.632 0.713 0.767- 302 1.09 68 1.40 66 1.40
68 0.626 0.638 0.798- 67 1.40 65 1.41 475 1.43
69 0.968 0.810 0.173- 303 1.09 305 1.09 304 1.10 56 1.55
70 0.052 0.707 0.121- 306 1.09 307 1.09 308 1.10 56 1.51
71 0.621 0.689 0.002- 438 1.22 473 1.42 86 1.44
72 0.615 0.655 0.133- 439 1.23 473 1.41 73 1.50
73 0.658 0.731 0.124- 74 1.38 86 1.39 72 1.50
74 0.686 0.783 0.180- 309 1.09 73 1.38 75 1.40
75 0.731 0.845 0.152- 440 1.36 84 1.40 74 1.40
76 0.799 0.960 0.201- 440 1.37 83 1.40 77 1.40
77 0.854 0.981 0.144- 310 1.08 78 1.39 76 1.40
78 0.894 0.050 0.149- 311 1.08 79 1.38 77 1.39
79 0.878 0.099 0.211- 78 1.38 82 1.39 80 1.46
80 0.909 0.177 0.230- 441 1.23 474 1.44 79 1.46
81 0.795 0.155 0.301- 442 1.23 474 1.42 82 1.47
82 0.817 0.082 0.262- 83 1.38 79 1.39 81 1.47
83 0.778 0.012 0.260- 312 1.09 82 1.38 76 1.40
84 0.741 0.858 0.072- 313 1.08 85 1.39 75 1.40
85 0.706 0.810 0.018- 314 1.09 86 1.37 84 1.39
86 0.666 0.746 0.045- 85 1.37 73 1.39 71 1.44
87 0.231 0.353 0.317- 88 1.39 90 1.40 476 1.41
88 0.291 0.383 0.271- 316 1.09 89 1.37 87 1.39
89 0.280 0.392 0.193- 315 1.08 88 1.37 92 1.39
90 0.159 0.334 0.284- 317 1.09 87 1.40 91 1.40
91 0.147 0.344 0.204- 318 1.09 90 1.40 92 1.40
92 0.209 0.372 0.159- 443 1.37 89 1.39 91 1.40
93 0.181 0.344 0.023- 443 1.36 94 1.39 96 1.40
94 0.138 0.275 0.029- 320 1.09 93 1.39 95 1.40
95 0.095 0.252 0.964- 319 1.09 94 1.40 98 1.40
96 0.196 0.376 0.949- 321 1.09 97 1.38 93 1.40
97 0.145 0.358 0.889- 322 1.08 96 1.38 98 1.39
98 0.088 0.301 0.899- 97 1.39 95 1.40 99 1.51
99 0.015 0.299 0.849- 98 1.51 100 1.53 112 1.53 113 1.56
100 0.946 0.324 0.899- 103 1.40 101 1.40 99 1.53
101 0.872 0.333 0.867- 324 1.09 102 1.39 100 1.40
102 0.806 0.331 0.913- 323 1.08 105 1.38 101 1.39
103 0.953 0.333 0.980- 325 1.08 104 1.38 100 1.40
104 0.887 0.329 0.027- 326 1.08 105 1.38 103 1.38
105 0.815 0.321 0.992- 104 1.38 102 1.38 444 1.39
106 0.744 0.212 0.022- 444 1.37 107 1.39 109 1.41
107 0.685 0.177 0.066- 328 1.09 108 1.38 106 1.39
108 0.663 0.102 0.049- 327 1.07 107 1.38 111 1.40
109 0.787 0.167 0.969- 329 1.09 110 1.40 106 1.41
110 0.766 0.089 0.954- 330 1.09 111 1.40 109 1.40
111 0.700 0.058 0.991- 108 1.40 110 1.40 477 1.43
112 0.018 0.356 0.780- 331 1.09 332 1.10 333 1.10 99 1.53
113 0.001 0.212 0.826- 334 1.09 336 1.10 335 1.10 99 1.56
114 0.476 0.618 0.802- 445 1.23 475 1.43 129 1.49
115 0.558 0.512 0.806- 446 1.22 475 1.41 116 1.46
116 0.478 0.484 0.797- 117 1.37 129 1.39 115 1.46
117 0.457 0.408 0.781- 337 1.08 116 1.37 118 1.39
118 0.382 0.399 0.749- 447 1.37 117 1.39 127 1.40
119 0.352 0.314 0.640- 447 1.37 120 1.40 126 1.40
120 0.335 0.236 0.625- 338 1.07 121 1.38 119 1.40
121 0.309 0.208 0.554- 339 1.09 122 1.38 120 1.38
122 0.299 0.263 0.496- 121 1.38 125 1.39 123 1.46
123 0.254 0.257 0.424- 448 1.24 476 1.41 122 1.46
124 0.298 0.384 0.439- 449 1.23 476 1.41 125 1.47
125 0.321 0.340 0.509- 126 1.39 122 1.39 124 1.47
126 0.350 0.369 0.579- 340 1.09 125 1.39 119 1.40
127 0.328 0.459 0.755- 341 1.09 118 1.40 128 1.40
128 0.349 0.532 0.784- 342 1.09 129 1.39 127 1.40
129 0.427 0.547 0.796- 116 1.39 128 1.39 114 1.49
130 0.279 0.814 0.446- 133 1.40 131 1.40 478 1.43
131 0.324 0.834 0.511- 344 1.08 132 1.39 130 1.40
132 0.294 0.828 0.585- 343 1.09 131 1.39 135 1.39
133 0.202 0.791 0.458- 345 1.09 134 1.39 130 1.40
134 0.170 0.786 0.532- 346 1.09 133 1.39 135 1.40
135 0.218 0.801 0.597- 450 1.38 132 1.39 134 1.40
136 0.209 0.829 0.734- 450 1.39 137 1.39 139 1.40
137 0.174 0.901 0.739- 348 1.09 136 1.39 138 1.39
138 0.183 0.947 0.806- 347 1.08 137 1.39 141 1.40
139 0.253 0.801 0.797- 349 1.09 140 1.40 136 1.40
140 0.263 0.848 0.862- 350 1.08 139 1.40 141 1.40
141 0.231 0.924 0.867- 138 1.40 140 1.40 142 1.53
142 0.250 0.975 0.937- 156 1.52 141 1.53 143 1.54 155 1.55
143 0.338 0.991 0.944- 146 1.40 144 1.40 142 1.54
144 0.375 0.999 0.017- 352 1.09 145 1.39 143 1.40
145 0.444 0.040 0.024- 351 1.09 144 1.39 148 1.39
146 0.385 0.006 0.880- 353 1.08 143 1.40 147 1.40
147 0.456 0.045 0.886- 354 1.08 148 1.39 146 1.40
148 0.478 0.074 0.959- 451 1.39 145 1.39 147 1.39
149 0.565 0.178 0.918- 451 1.37 152 1.39 150 1.39
150 0.564 0.258 0.928- 356 1.08 149 1.39 151 1.40
151 0.596 0.308 0.872- 355 1.09 150 1.40 154 1.41
152 0.605 0.147 0.855- 357 1.08 149 1.39 153 1.39
153 0.636 0.197 0.799- 358 1.08 152 1.39 154 1.39
154 0.628 0.277 0.803- 153 1.39 151 1.41 479 1.47
155 0.207 0.054 0.930- 361 1.09 360 1.10 359 1.10 142 1.55
156 0.219 0.935 0.010- 364 1.08 362 1.09 363 1.10 142 1.52
157 0.637 0.956 0.900- 452 1.23 477 1.44 172 1.49
158 0.621 0.949 0.034- 453 1.23 477 1.41 159 1.45
159 0.564 0.898 0.998- 160 1.38 172 1.39 158 1.45
160 0.506 0.858 0.037- 365 1.09 159 1.38 161 1.39
161 0.449 0.822 0.992- 160 1.39 454 1.40 170 1.41
162 0.385 0.780 0.109- 163 1.40 454 1.40 169 1.41
163 0.449 0.745 0.145- 366 1.08 164 1.39 162 1.40
164 0.457 0.743 0.226- 367 1.09 165 1.39 163 1.39
165 0.396 0.773 0.270- 164 1.39 168 1.39 166 1.48
166 0.386 0.775 0.355- 455 1.24 478 1.41 165 1.48
167 0.273 0.822 0.299- 456 1.24 478 1.41 168 1.50
168 0.329 0.801 0.235- 165 1.39 169 1.40 167 1.50
169 0.321 0.806 0.154- 368 1.09 168 1.40 162 1.41
170 0.454 0.825 0.910- 369 1.09 171 1.40 161 1.41
171 0.514 0.865 0.872- 370 1.10 172 1.40 170 1.40
172 0.571 0.903 0.917- 159 1.39 171 1.40 157 1.49
173 0.319 0.573 0.157- 174 1.40 176 1.40 480 1.42
174 0.265 0.633 0.169- 372 1.08 175 1.39 173 1.40
175 0.218 0.658 0.108- 371 1.08 174 1.39 178 1.40
176 0.319 0.537 0.084- 373 1.08 177 1.39 173 1.40
177 0.269 0.560 0.024- 374 1.09 178 1.39 176 1.39
178 0.218 0.622 0.035- 457 1.38 177 1.39 175 1.40
179 0.152 0.628 0.907- 457 1.39 182 1.39 180 1.39
180 0.126 0.685 0.855- 376 1.08 181 1.39 179 1.39
181 0.107 0.666 0.778- 375 1.08 180 1.39 184 1.40
182 0.156 0.551 0.881- 377 1.08 179 1.39 183 1.40
183 0.141 0.534 0.803- 378 1.08 184 1.40 182 1.40
184 0.117 0.590 0.749- 183 1.40 181 1.40 185 1.54
185 0.116 0.573 0.661- 198 1.53 186 1.53 184 1.54 199 1.55
186 0.197 0.592 0.629- 187 1.38 189 1.41 185 1.53
187 0.250 0.629 0.677- 380 1.08 188 1.38 186 1.38
188 0.328 0.634 0.660- 379 1.08 187 1.38 191 1.38
189 0.224 0.566 0.556- 381 1.09 190 1.39 186 1.41
190 0.302 0.576 0.535- 382 1.09 191 1.39 189 1.39
191 0.354 0.608 0.588- 188 1.38 190 1.39 458 1.39
192 0.474 0.679 0.577- 458 1.38 195 1.39 193 1.39
193 0.539 0.689 0.530- 384 1.08 194 1.38 192 1.39
194 0.581 0.758 0.531- 383 1.08 193 1.38 197 1.40
195 0.451 0.739 0.627- 385 1.08 196 1.38 192 1.39
196 0.491 0.809 0.627- 386 1.09 195 1.38 197 1.39
197 0.556 0.819 0.579- 196 1.39 194 1.40 481 1.40
198 0.103 0.487 0.645- 387 1.09 388 1.09 389 1.10 185 1.53
199 0.054 0.622 0.616- 391 1.10 390 1.10 392 1.10 185 1.55
200 0.706 0.386 0.730- 459 1.22 479 1.45 215 1.47
201 0.593 0.338 0.673- 460 1.23 479 1.43 202 1.46
202 0.624 0.401 0.625- 203 1.37 215 1.38 201 1.46
203 0.593 0.432 0.557- 393 1.09 202 1.37 204 1.39
204 0.623 0.503 0.534- 461 1.36 203 1.39 213 1.41
205 0.546 0.506 0.415- 461 1.39 206 1.40 212 1.40
206 0.568 0.442 0.369- 394 1.09 207 1.39 205 1.40
207 0.531 0.431 0.297- 395 1.09 208 1.38 206 1.39
208 0.472 0.482 0.278- 207 1.38 211 1.39 209 1.46
209 0.437 0.502 0.203- 462 1.22 480 1.42 208 1.46
210 0.371 0.572 0.296- 463 1.22 480 1.42 211 1.49
211 0.440 0.533 0.332- 212 1.38 208 1.39 210 1.49
212 0.477 0.547 0.402- 396 1.09 211 1.38 205 1.40
213 0.677 0.545 0.580- 397 1.09 214 1.39 204 1.41
214 0.710 0.511 0.645- 398 1.09 215 1.38 213 1.39
215 0.684 0.437 0.664- 202 1.38 214 1.38 200 1.47
216 0.893 0.481 0.437- 219 1.39 217 1.40 482 1.42
217 0.968 0.491 0.405- 400 1.09 218 1.40 216 1.40
218 0.991 0.562 0.374- 399 1.10 217 1.40 221 1.40
219 0.842 0.544 0.437- 401 1.09 220 1.39 216 1.39
220 0.865 0.616 0.408- 402 1.08 219 1.39 221 1.40
221 0.939 0.626 0.376- 464 1.38 220 1.40 218 1.40
222 0.943 0.765 0.378- 223 1.39 464 1.40 225 1.40
223 0.005 0.813 0.402- 404 1.09 224 1.39 222 1.39
224 0.991 0.874 0.453- 403 1.09 223 1.39 227 1.40
225 0.867 0.790 0.391- 405 1.09 222 1.40 226 1.40
226 0.854 0.851 0.444- 406 1.09 225 1.40 227 1.40
227 0.916 0.889 0.480- 226 1.40 224 1.40 228 1.51
228 0.905 0.938 0.552- 227 1.51 229 1.52 242 1.55 241 1.55
229 0.960 0.911 0.617- 232 1.39 230 1.41 228 1.52
230 0.965 0.831 0.633- 408 1.09 231 1.38 229 1.41
231 0.981 0.805 0.707- 407 1.09 230 1.38 234 1.39
232 0.981 0.964 0.674- 409 1.09 233 1.38 229 1.39
233 0.998 0.939 0.748- 410 1.08 232 1.38 234 1.39
234 0.994 0.860 0.766- 465 1.36 233 1.39 231 1.39
235 0.004 0.878 0.902- 465 1.37 238 1.38 236 1.40
236 0.959 0.945 0.911- 412 1.09 237 1.39 235 1.40
237 0.964 0.988 0.980- 411 1.09 236 1.39 240 1.39
238 0.049 0.851 0.964- 413 1.09 239 1.38 235 1.38
239 0.054 0.894 0.031- 414 1.09 238 1.38 240 1.39
240 0.014 0.964 0.039- 428 1.09 239 1.39 237 1.39
241 0.915 0.025 0.532- 417 1.10 416 1.10 415 1.10 228 1.55
242 0.826 0.923 0.592- 420 1.08 419 1.10 418 1.10 228 1.55
243 0.645 0.919 0.521- 466 1.23 481 1.42 258 1.46
244 0.590 0.944 0.642- 467 1.24 481 1.40 245 1.45
245 0.644 0.007 0.621- 246 1.37 258 1.39 244 1.45
246 0.673 0.062 0.671- 421 1.08 245 1.37 247 1.39
247 0.726 0.113 0.638- 468 1.36 246 1.39 256 1.40
248 0.799 0.225 0.652- 468 1.37 249 1.38 255 1.39
249 0.875 0.231 0.678- 422 1.09 248 1.38 250 1.39
250 0.926 0.283 0.643- 423 1.08 251 1.38 249 1.39
251 0.895 0.327 0.583- 250 1.38 254 1.40 252 1.46
252 0.931 0.390 0.538- 469 1.22 482 1.43 251 1.46
253 0.804 0.378 0.496- 470 1.23 482 1.41 254 1.48
254 0.818 0.321 0.559- 255 1.38 251 1.40 253 1.48
255 0.766 0.271 0.594- 424 1.09 254 1.38 248 1.39
256 0.748 0.109 0.559- 425 1.09 257 1.38 247 1.40
257 0.719 0.051 0.511- 426 1.09 256 1.38 258 1.38
258 0.668 0.998 0.545- 257 1.38 245 1.39 243 1.46
259 0.639 0.074 0.309- 3 1.09
260 0.572 0.139 0.414- 2 1.08
261 0.458 0.921 0.473- 4 1.09
262 0.517 0.860 0.353- 5 1.09
263 0.500 0.180 0.186- 9 1.09
264 0.611 0.092 0.199- 8 1.09
265 0.456 0.898 0.227- 10 1.09
266 0.342 0.985 0.211- 11 1.09
267 0.344 0.250 0.933- 16 1.09
268 0.311 0.152 0.029- 15 1.08
269 0.428 0.283 0.207- 17 1.09
270 0.466 0.378 0.110- 18 1.09
271 0.467 0.635 0.991- 22 1.09
272 0.386 0.522 0.951- 21 1.09
273 0.577 0.369 0.008- 23 1.09
274 0.654 0.480 0.053- 24 1.09
275 0.220 0.141 0.153- 26 1.10
276 0.251 0.055 0.201- 26 1.10
277 0.279 0.072 0.103- 26 1.09
278 0.270 0.213 0.263- 27 1.10
279 0.370 0.213 0.292- 27 1.10
280 0.311 0.130 0.308- 27 1.10
281 0.224 0.053 0.729- 31 1.09
282 0.457 0.212 0.811- 34 1.09
283 0.555 0.198 0.703- 35 1.07
284 0.321 0.029 0.700- 40 1.09
285 0.252 0.283 0.824- 41 1.09
286 0.170 0.338 0.717- 42 1.09
287 0.854 0.441 0.147- 46 1.09
288 0.909 0.313 0.181- 45 1.08
289 0.749 0.288 0.369- 47 1.08
290 0.705 0.424 0.346- 48 1.08
291 0.825 0.758 0.176- 52 1.08
292 0.728 0.661 0.226- 51 1.09
293 0.913 0.496 0.245- 53 1.08
294 0.003 0.584 0.181- 54 1.09
295 0.931 0.642 0.867- 59 1.09
296 0.982 0.630 0.999- 58 1.09
297 0.882 0.851 0.057- 60 1.08
298 0.823 0.859 0.927- 61 1.09
299 0.692 0.545 0.854- 65 1.08
300 0.816 0.611 0.851- 64 1.09
301 0.705 0.816 0.753- 66 1.10
302 0.581 0.742 0.741- 67 1.09
303 0.008 0.855 0.151- 69 1.09
304 0.988 0.796 0.233- 69 1.10
305 0.911 0.838 0.179- 69 1.09
306 0.086 0.750 0.088- 70 1.09
307 0.059 0.651 0.091- 70 1.09
308 0.076 0.701 0.180- 70 1.10
309 0.677 0.775 0.242- 74 1.09
310 0.867 0.942 0.096- 77 1.08
311 0.934 0.069 0.104- 78 1.08
312 0.731 0.997 0.299- 83 1.09
313 0.771 0.910 0.052- 84 1.08
314 0.708 0.822 0.955- 85 1.09
315 0.326 0.412 0.155- 89 1.08
316 0.347 0.397 0.298- 88 1.09
317 0.113 0.309 0.320- 90 1.09
318 0.089 0.331 0.180- 91 1.09
319 0.059 0.201 0.970- 95 1.09
320 0.132 0.245 0.084- 94 1.09
321 0.243 0.418 0.941- 96 1.09
322 0.148 0.390 0.835- 97 1.08
323 0.748 0.331 0.887- 102 1.08
324 0.863 0.337 0.804- 101 1.09
325 0.009 0.336 0.008- 103 1.08
326 0.893 0.325 0.089- 104 1.08
327 0.613 0.079 0.077- 108 1.07
328 0.655 0.211 0.110- 107 1.09
329 0.836 0.191 0.937- 109 1.09
330 0.799 0.057 0.911- 110 1.09
331 0.960 0.359 0.753- 112 1.09
332 0.059 0.341 0.734- 112 1.10
333 0.030 0.416 0.800- 112 1.10
334 0.965 0.207 0.775- 113 1.09
335 0.971 0.181 0.874- 113 1.10
336 0.056 0.181 0.813- 113 1.10
337 0.496 0.360 0.788- 117 1.08
338 0.337 0.197 0.674- 120 1.07
339 0.292 0.147 0.546- 121 1.09
340 0.362 0.430 0.586- 126 1.09
341 0.269 0.451 0.732- 127 1.09
342 0.303 0.576 0.793- 128 1.09
343 0.330 0.841 0.636- 132 1.09
344 0.384 0.851 0.504- 131 1.08
345 0.167 0.776 0.407- 133 1.09
346 0.110 0.767 0.540- 134 1.09
347 0.152 0.001 0.808- 138 1.08
348 0.137 0.920 0.691- 137 1.09
349 0.279 0.743 0.796- 139 1.09
350 0.296 0.827 0.911- 140 1.08
351 0.471 0.050 0.081- 145 1.09
352 0.351 0.974 0.070- 144 1.09
353 0.365 0.988 0.823- 146 1.08
354 0.491 0.054 0.834- 147 1.08
355 0.596 0.370 0.882- 151 1.09
356 0.536 0.279 0.981- 150 1.08
357 0.613 0.084 0.848- 152 1.08
358 0.666 0.172 0.750- 153 1.08
359 0.213 0.090 0.982- 155 1.10
360 0.144 0.043 0.923- 155 1.10
361 0.227 0.088 0.881- 155 1.09
362 0.236 0.962 0.065- 156 1.09
363 0.233 0.873 0.011- 156 1.10
364 0.156 0.941 0.006- 156 1.08
365 0.505 0.860 0.100- 160 1.09
366 0.493 0.720 0.108- 163 1.08
367 0.509 0.719 0.253- 164 1.09
368 0.267 0.827 0.128- 169 1.09
369 0.409 0.799 0.874- 170 1.09
370 0.515 0.869 0.808- 171 1.10
371 0.180 0.707 0.118- 175 1.08
372 0.259 0.660 0.226- 174 1.08
373 0.359 0.490 0.073- 176 1.08
374 0.271 0.528 0.969- 177 1.09
375 0.092 0.713 0.739- 181 1.08
376 0.124 0.745 0.873- 180 1.08
377 0.172 0.504 0.920- 182 1.08
378 0.151 0.475 0.782- 183 1.08
379 0.366 0.655 0.705- 188 1.08
380 0.230 0.651 0.732- 187 1.08
381 0.187 0.535 0.515- 189 1.09
382 0.323 0.556 0.479- 190 1.09
383 0.629 0.765 0.492- 194 1.08
384 0.556 0.645 0.489- 193 1.08
385 0.402 0.736 0.666- 195 1.08
386 0.471 0.854 0.665- 196 1.09
387 0.101 0.476 0.582- 198 1.09
388 0.048 0.466 0.669- 198 1.09
389 0.151 0.452 0.668- 198 1.10
390 0.056 0.606 0.554- 199 1.10
391 0.067 0.684 0.621- 199 1.10
392 0.995 0.611 0.637- 199 1.10
393 0.549 0.400 0.525- 203 1.09
394 0.617 0.406 0.387- 206 1.09
395 0.551 0.387 0.256- 207 1.09
396 0.455 0.591 0.442- 212 1.09
397 0.690 0.605 0.563- 213 1.09
398 0.749 0.540 0.685- 214 1.09
399 0.049 0.569 0.348- 218 1.10
400 0.011 0.443 0.407- 217 1.09
401 0.784 0.537 0.462- 219 1.09
402 0.823 0.663 0.409- 220 1.08
403 0.041 0.905 0.477- 224 1.09
404 0.063 0.800 0.382- 223 1.09
405 0.817 0.761 0.364- 225 1.09
406 0.794 0.865 0.457- 226 1.09
407 0.978 0.744 0.722- 231 1.09
408 0.952 0.788 0.588- 230 1.09
409 0.979 0.026 0.663- 232 1.09
410 0.012 0.982 0.793- 233 1.08
411 0.925 0.038 0.987- 237 1.09
412 0.915 0.961 0.867- 236 1.09
413 0.075 0.793 0.959- 238 1.09
414 0.091 0.873 0.078- 239 1.09
415 0.901 0.064 0.581- 241 1.10
416 0.877 0.041 0.483- 241 1.10
417 0.976 0.037 0.514- 241 1.10
418 0.815 0.964 0.640- 242 1.10
419 0.822 0.864 0.617- 242 1.10
420 0.779 0.929 0.549- 242 1.08
421 0.659 0.061 0.733- 246 1.08
422 0.890 0.193 0.726- 249 1.09
423 0.986 0.289 0.662- 250 1.08
424 0.706 0.264 0.576- 255 1.09
425 0.791 0.149 0.537- 256 1.09
426 0.739 0.045 0.452- 257 1.09
427 0.077 0.153 0.501- 471 1.02
428 0.021 0.996 0.093- 240 1.09
429 0.597 0.942 0.249- 6 1.41 7 1.42
430 0.425 0.377 0.958- 20 1.39 19 1.39
431 0.098 0.300 0.552- 28 1.22
432 0.130 0.035 0.588- 29 1.23
433 0.320 0.144 0.813- 32 1.40 33 1.41
434 0.568 0.171 0.536- 37 1.23
435 0.360 0.999 0.532- 38 1.21
436 0.755 0.518 0.247- 49 1.37 50 1.38
437 0.837 0.760 0.815- 63 1.40 62 1.41
438 0.596 0.694 0.936- 71 1.22
439 0.592 0.624 0.193- 72 1.23
440 0.762 0.890 0.209- 75 1.36 76 1.37
441 0.970 0.207 0.209- 80 1.23
442 0.734 0.167 0.337- 81 1.23
443 0.210 0.389 0.081- 93 1.36 92 1.37
444 0.754 0.290 0.036- 106 1.37 105 1.39
445 0.454 0.687 0.804- 114 1.23
446 0.615 0.471 0.813- 115 1.22
447 0.367 0.327 0.717- 119 1.37 118 1.37
448 0.221 0.200 0.396- 123 1.24
449 0.315 0.451 0.420- 124 1.23
450 0.191 0.782 0.670- 135 1.38 136 1.39
451 0.530 0.133 0.974- 149 1.37 148 1.39
452 0.667 0.975 0.837- 157 1.23
453 0.632 0.959 0.104- 158 1.23
454 0.384 0.787 0.028- 162 1.40 161 1.40
455 0.432 0.752 0.405- 166 1.24
456 0.205 0.846 0.291- 167 1.24
457 0.167 0.654 0.982- 178 1.38 179 1.39
458 0.433 0.610 0.568- 192 1.38 191 1.39
459 0.762 0.394 0.773- 200 1.22
460 0.529 0.308 0.665- 201 1.23
461 0.598 0.539 0.467- 204 1.36 205 1.39
462 0.465 0.486 0.139- 209 1.22
463 0.324 0.616 0.327- 210 1.22
464 0.965 0.695 0.344- 221 1.38 222 1.40
465 0.005 0.830 0.838- 234 1.36 235 1.37
466 0.668 0.882 0.464- 243 1.23
467 0.549 0.940 0.701- 244 1.24
468 0.758 0.166 0.687- 247 1.36 248 1.37
469 0.993 0.424 0.549- 252 1.22
470 0.740 0.394 0.467- 253 1.23
471 0.099 0.164 0.555- 427 1.02 29 1.39 28 1.42
472 0.476 0.069 0.516- 1 1.40 38 1.42 37 1.43
473 0.605 0.629 0.056- 25 1.41 72 1.41 71 1.42
474 0.852 0.211 0.280- 44 1.41 81 1.42 80 1.44
475 0.556 0.594 0.801- 115 1.41 68 1.43 114 1.43
476 0.251 0.334 0.394- 124 1.41 87 1.41 123 1.41
477 0.663 0.985 0.974- 158 1.41 111 1.43 157 1.44
478 0.312 0.809 0.370- 167 1.41 166 1.41 130 1.43
479 0.647 0.325 0.735- 201 1.43 200 1.45 154 1.47
480 0.371 0.549 0.217- 209 1.42 173 1.42 210 1.42
481 0.595 0.890 0.581- 197 1.40 244 1.40 243 1.42
482 0.876 0.413 0.480- 253 1.41 216 1.42 252 1.43
LATTYP: Found a simple cubic cell.
ALAT = 17.1630469400
Lattice vectors:
A1 = ( 17.1630469400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1630469400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.1630469400)
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 : 5055.7218
direct lattice vectors reciprocal lattice vectors
17.163046940 0.000000000 0.000000000 0.058264713 0.000000000 0.000000000
0.000000000 17.163046940 0.000000000 0.000000000 0.058264713 0.000000000
0.000000000 0.000000000 17.163046940 0.000000000 0.000000000 0.058264713
length of vectors
17.163046940 17.163046940 17.163046940 0.058264713 0.058264713 0.058264713
position of ions in fractional coordinates (direct lattice)
0.508374690 0.033939920 0.449256600
0.561015760 0.077276530 0.404454130
0.601024490 0.039591590 0.346375400
0.496109520 0.954542200 0.434997850
0.531327970 0.919189640 0.371186790
0.581773730 0.963618510 0.326303880
0.539034160 0.989300930 0.212859140
0.552199450 0.068382670 0.199923100
0.488710540 0.117967000 0.193980940
0.463891970 0.959847050 0.213330330
0.400662440 0.009981030 0.206374800
0.411803360 0.089888850 0.195793700
0.342568970 0.144502630 0.186564550
0.364158140 0.208210490 0.127685490
0.342692100 0.202213060 0.049433960
0.362448830 0.257781980 0.993153860
0.409141150 0.273674410 0.147718870
0.431277130 0.328458130 0.092370490
0.406726340 0.322039370 0.015212040
0.474822580 0.437965900 0.978903280
0.445758640 0.513092570 0.970464710
0.489910430 0.576028170 0.994876450
0.551365940 0.426468570 0.004955660
0.595486100 0.489251940 0.030877430
0.562769660 0.563439050 0.028622960
0.269189710 0.100505880 0.159158570
0.323253430 0.177587090 0.267307960
0.113617000 0.239268410 0.585179720
0.129928050 0.104715530 0.601748880
0.164591270 0.145843180 0.669287450
0.213490860 0.115600160 0.725470440
0.252878080 0.167795540 0.773679820
0.379898500 0.125909190 0.759474630
0.447509690 0.170954290 0.763137100
0.501070880 0.166075290 0.702585760
0.481514460 0.124244180 0.637297410
0.516391080 0.126623190 0.560097630
0.410831710 0.040185200 0.558039800
0.417952210 0.074544560 0.636811000
0.368794240 0.069567910 0.700660850
0.230397850 0.245955220 0.777293810
0.182281160 0.275817650 0.718972250
0.152949930 0.226049570 0.661826410
0.831016770 0.290814750 0.274831070
0.861184770 0.335794140 0.214205600
0.831247650 0.408366870 0.196868830
0.772588800 0.321692200 0.321774220
0.746025240 0.396657470 0.307791620
0.776555380 0.440491880 0.247749570
0.812628130 0.569792350 0.227814000
0.788243390 0.645605640 0.214651170
0.841757990 0.697976030 0.185505020
0.891478090 0.550529070 0.222871170
0.942724280 0.602261340 0.188270580
0.917478800 0.676018980 0.166298790
0.968285190 0.734428260 0.124274100
0.934913140 0.740109890 0.040857470
0.947648430 0.681449000 0.984762460
0.917390330 0.686968120 0.909499560
0.889795110 0.803045600 0.017287970
0.857143090 0.808556330 0.943273180
0.870153550 0.750285080 0.889108150
0.768021070 0.718705740 0.804313040
0.764324510 0.641483250 0.828416180
0.693736710 0.603177510 0.828767970
0.702456780 0.754763770 0.772210820
0.632167870 0.713376850 0.766982210
0.626303850 0.638152420 0.798154650
0.968246830 0.810171810 0.173402320
0.052068410 0.706885890 0.120698040
0.621171980 0.689480630 0.002262600
0.615409520 0.655401660 0.133136970
0.657530640 0.731291040 0.124377990
0.685661840 0.782544620 0.179559420
0.730722410 0.844612070 0.151842920
0.798871870 0.959871170 0.201499010
0.853526880 0.980536010 0.144244640
0.894365620 0.050382460 0.149319950
0.878467600 0.099108870 0.210942370
0.908774220 0.176559870 0.230109780
0.794797320 0.154644930 0.301063190
0.817435040 0.082318150 0.261638700
0.778243760 0.012456560 0.259969210
0.741035020 0.858131420 0.072349700
0.706174110 0.809885340 0.017794860
0.666080740 0.746112540 0.045043840
0.231244410 0.352521170 0.316631050
0.290993660 0.383073690 0.271344270
0.279836110 0.391820840 0.192886550
0.159070160 0.334009910 0.283893300
0.146546330 0.344400420 0.203953620
0.208971790 0.371794390 0.158995030
0.180711300 0.344449170 0.022797590
0.138448960 0.275441560 0.028645880
0.094858030 0.252303220 0.963798940
0.195855430 0.375636560 0.949191660
0.144811510 0.357555940 0.889402480
0.087646100 0.300896530 0.898599260
0.015118530 0.299007410 0.848603980
0.946140370 0.324443190 0.899237010
0.871863710 0.332603760 0.866908050
0.805565300 0.331029550 0.913340990
0.952892040 0.332787720 0.979863440
0.887319440 0.328754490 0.026559780
0.815097560 0.320773490 0.992487320
0.744160080 0.212223600 0.022323860
0.685471210 0.177342700 0.065959300
0.663100150 0.102311200 0.048610620
0.787014580 0.166757040 0.969011340
0.765525970 0.089393400 0.953983580
0.700252310 0.057822520 0.991321180
0.017557560 0.356282160 0.780079960
0.001116090 0.212391940 0.825942540
0.475966210 0.618403630 0.801667340
0.557761030 0.512050310 0.806366750
0.478089720 0.483852670 0.796827740
0.456739620 0.408471620 0.780528300
0.382423480 0.399047910 0.749170510
0.352482300 0.313933400 0.639599650
0.335481050 0.235571080 0.624770290
0.309190600 0.207595510 0.554073510
0.299047480 0.262588300 0.496370900
0.253899680 0.257346670 0.424176430
0.297882270 0.384139550 0.439497160
0.320979060 0.339621680 0.509129330
0.349597190 0.368604900 0.579161060
0.327599870 0.458899310 0.755308910
0.348539520 0.532412100 0.784109570
0.427421390 0.546891580 0.796422640
0.278892880 0.813775240 0.445828840
0.324032110 0.833889620 0.510638950
0.293663810 0.828094120 0.585485870
0.201517530 0.791257000 0.457620000
0.170487330 0.785549550 0.532333000
0.217992980 0.801453140 0.596722810
0.208996440 0.828511610 0.734012380
0.173908530 0.901189240 0.739078060
0.183354470 0.946701600 0.805741370
0.253020880 0.800939020 0.796918490
0.262967810 0.848325020 0.862222520
0.231471200 0.923508330 0.867159540
0.250180350 0.974958980 0.937447320
0.338042150 0.990904160 0.944151950
0.374615900 0.999406900 0.016774560
0.443751240 0.040487110 0.024286010
0.385101590 0.005973920 0.879603350
0.456076440 0.045347640 0.885657950
0.477961850 0.073600600 0.958639450
0.565055330 0.177582280 0.917535860
0.564269650 0.257859550 0.928217310
0.595892100 0.307624940 0.872018400
0.605282440 0.146682920 0.854759640
0.636354060 0.196655470 0.799127160
0.628281340 0.277388690 0.803033180
0.206745240 0.053611740 0.930252830
0.218771620 0.934955150 0.010075260
0.637028830 0.956105020 0.899640850
0.620902430 0.948519870 0.033557770
0.563916740 0.897855210 0.997568320
0.506167060 0.858275810 0.036658450
0.448764240 0.822270670 0.992090540
0.384606850 0.779907740 0.109068020
0.448766560 0.745253210 0.145209510
0.457046990 0.743021990 0.225959290
0.395926210 0.772508360 0.269731500
0.386044010 0.775119270 0.355180230
0.273131710 0.822255550 0.298509500
0.328626250 0.801409460 0.234636000
0.320962860 0.805969320 0.153750570
0.454055790 0.825277680 0.910221630
0.514441250 0.864925060 0.871728970
0.570558950 0.902804460 0.916854510
0.318688250 0.572908020 0.157320490
0.264511240 0.632653470 0.169168360
0.217840040 0.657992910 0.108393460
0.318551180 0.536899670 0.084184560
0.269029300 0.559795000 0.024043970
0.218164990 0.621947830 0.035212110
0.151823540 0.627677340 0.906616750
0.125696460 0.684579950 0.854794860
0.107108650 0.665589380 0.778337420
0.156073410 0.550875920 0.880833200
0.140720800 0.534124870 0.802723620
0.116507220 0.590064990 0.748941290
0.115749350 0.573160600 0.660565640
0.196936490 0.591557740 0.628616920
0.249723070 0.628724130 0.676825610
0.327862560 0.634085160 0.659824950
0.224495160 0.565632040 0.555929710
0.302292210 0.576176770 0.535087620
0.354473200 0.608217570 0.588326250
0.473504780 0.678836520 0.577318550
0.538891290 0.689087870 0.530140810
0.580534710 0.757960880 0.531042240
0.451374010 0.738901300 0.627322650
0.491375640 0.808566250 0.626789110
0.556213600 0.819017180 0.578965150
0.102859170 0.486608350 0.644868050
0.054436100 0.621732430 0.616003130
0.705773170 0.386121520 0.729964980
0.593061640 0.338209320 0.673077660
0.623574680 0.401346360 0.624550250
0.593045300 0.431859010 0.557431890
0.622696040 0.503486640 0.533758110
0.545559370 0.505808780 0.414745670
0.567664070 0.442204230 0.368810190
0.531052400 0.430597840 0.297254270
0.471579820 0.481543210 0.277918660
0.437318450 0.501568250 0.202842250
0.370957910 0.572101660 0.296050270
0.439889040 0.532906560 0.331697880
0.476544840 0.547244830 0.401740790
0.676840840 0.544831250 0.579616550
0.709774460 0.510603670 0.645025690
0.684255670 0.436546990 0.664274770
0.893383560 0.481402570 0.436783140
0.968163330 0.490715450 0.404979150
0.991113540 0.562421260 0.374225210
0.841605670 0.544041240 0.437102480
0.864759790 0.615687770 0.407582480
0.939271240 0.625570550 0.376393170
0.943155990 0.765171400 0.378376220
0.004688250 0.812823250 0.401764210
0.991266060 0.873719730 0.453194020
0.866718810 0.789654130 0.391455220
0.853845160 0.850631610 0.443697830
0.915796040 0.888530630 0.480431760
0.905349010 0.938158150 0.552313300
0.959815480 0.910806420 0.616564400
0.965482900 0.830553090 0.632638350
0.981039560 0.805149180 0.707255300
0.981331400 0.963764640 0.673910980
0.998424000 0.939195720 0.748404190
0.993520050 0.860176800 0.765597860
0.004460920 0.878240240 0.902221880
0.958644790 0.945110490 0.911347880
0.964001950 0.987742480 0.980103670
0.048740340 0.850565650 0.963611870
0.054087040 0.893847550 0.031214920
0.013988820 0.963594720 0.039355620
0.915440940 0.025297270 0.531860310
0.825746440 0.922969690 0.591558040
0.644600900 0.919399620 0.520585100
0.590493690 0.943942950 0.641979930
0.643589230 0.006719380 0.621402860
0.672842710 0.061926710 0.670990340
0.725625410 0.113338340 0.637565210
0.798779540 0.224938660 0.652286520
0.874618540 0.230945470 0.677811390
0.925710870 0.283021300 0.643087680
0.895421100 0.327241830 0.582941940
0.931235750 0.390056600 0.537818800
0.803523890 0.378206640 0.495702850
0.817848210 0.320959290 0.558894290
0.765982510 0.270824860 0.593913870
0.747847340 0.108802860 0.559097740
0.719040210 0.050508010 0.511428910
0.667879610 0.997802590 0.544796180
0.638933000 0.074184990 0.309271560
0.571883260 0.138721150 0.414213350
0.458245600 0.920862390 0.473016610
0.516876260 0.859897870 0.353060740
0.500300740 0.179706560 0.185882370
0.611241260 0.091859740 0.198837580
0.455757080 0.898315320 0.227343480
0.341963820 0.985386680 0.210722510
0.343780450 0.250294680 0.932784420
0.310594550 0.151949980 0.029127410
0.428036740 0.283073180 0.207325700
0.466254040 0.378055250 0.110247220
0.466721400 0.635112290 0.991489750
0.386353710 0.522100610 0.950673600
0.577077350 0.368666320 0.007801440
0.654464540 0.479809510 0.052933820
0.220131310 0.140901420 0.152730840
0.251372910 0.055184690 0.200711630
0.278878140 0.071830450 0.103044620
0.270406450 0.213335610 0.263046720
0.370403210 0.213431250 0.292218500
0.310632980 0.130038650 0.308214630
0.224358170 0.053270640 0.729395340
0.456524150 0.212331500 0.810720010
0.554544100 0.197912910 0.702729620
0.320638690 0.028581600 0.700063090
0.252325220 0.283250730 0.823962110
0.169977230 0.338139700 0.716679320
0.854459470 0.440684270 0.147314280
0.909492290 0.312985820 0.181038680
0.749381080 0.287944680 0.369410100
0.704687750 0.424359720 0.346352920
0.824509380 0.757728040 0.176305020
0.728088520 0.661212010 0.226394720
0.913271150 0.495786470 0.245285140
0.003288720 0.584116000 0.181337470
0.931272130 0.642186480 0.866567370
0.982180520 0.629982730 0.998748140
0.882084900 0.851276470 0.057153030
0.822998700 0.859318070 0.926530070
0.691714930 0.545324050 0.854048690
0.815579820 0.611460520 0.850545790
0.705160980 0.815819000 0.753465910
0.581476570 0.741518090 0.741403610
0.008074500 0.854588550 0.151421340
0.987805850 0.796028530 0.232674190
0.910983870 0.837546820 0.178692860
0.086444180 0.749672240 0.088239900
0.059493780 0.651165790 0.090575980
0.076112440 0.701178680 0.179676090
0.677194530 0.775092840 0.242199180
0.866536850 0.942434440 0.095840480
0.934185000 0.068993960 0.104005410
0.731056050 0.997478860 0.299308190
0.770938730 0.909708700 0.051623030
0.708451950 0.821753200 0.955383450
0.325765880 0.412031200 0.154874090
0.346708210 0.396777270 0.297923360
0.113309640 0.308768220 0.320400250
0.089172230 0.331233620 0.180342880
0.058809600 0.200623460 0.969735840
0.132439960 0.244537830 0.083957720
0.242826630 0.417665610 0.941238010
0.147930370 0.389823820 0.835270260
0.748123170 0.330946350 0.886972680
0.863273140 0.336613330 0.804324990
0.009267690 0.335915900 0.008178300
0.892572520 0.324671630 0.088923260
0.612730180 0.079166360 0.077445960
0.654565770 0.211497590 0.109786290
0.836241860 0.191122280 0.937048980
0.799027040 0.056509410 0.911032870
0.960084910 0.359350240 0.752744230
0.059012980 0.341264300 0.733822420
0.030377930 0.415882390 0.799845220
0.964639840 0.206536440 0.774573610
0.971431500 0.181411480 0.873753410
0.055856070 0.181272310 0.813405370
0.496188690 0.359753450 0.787593400
0.336945620 0.197359680 0.673702630
0.292060730 0.147082640 0.545901980
0.361551170 0.430368980 0.586122670
0.268720770 0.450660280 0.732427740
0.303065390 0.575585290 0.792593900
0.330173640 0.840551470 0.635864930
0.384340870 0.850918080 0.504170320
0.166866880 0.776365430 0.406858620
0.110280280 0.766680010 0.539744760
0.151776950 0.001346160 0.808398970
0.136940110 0.920407690 0.691108930
0.278789910 0.742677160 0.796396510
0.296135520 0.826564440 0.911344030
0.471164050 0.049520560 0.080684410
0.350688830 0.973923080 0.069508360
0.364543280 0.987806670 0.822732610
0.491319870 0.054402270 0.834167160
0.596208960 0.370131900 0.881531960
0.536059850 0.278500260 0.980835020
0.612690870 0.084362100 0.848431130
0.665630820 0.171967540 0.749538580
0.213188280 0.089952120 0.982370330
0.144276210 0.042783570 0.922594450
0.227238790 0.088027450 0.881000460
0.236497470 0.962177600 0.064870420
0.232654500 0.872521220 0.010984800
0.156223650 0.941298700 0.006043530
0.504559710 0.859580370 0.099871700
0.493131780 0.720364300 0.107795350
0.509382080 0.719071270 0.253158960
0.266958370 0.826945820 0.127830130
0.408904740 0.799466130 0.874174670
0.515001480 0.868957240 0.808015530
0.179627180 0.707010030 0.118406120
0.258696050 0.659993850 0.225824400
0.358641390 0.489811360 0.073035100
0.271395820 0.528388130 0.969096740
0.091790410 0.712821620 0.739304760
0.123687740 0.744938770 0.873380780
0.171503440 0.504180000 0.920286480
0.151129420 0.475436610 0.782230320
0.366140700 0.654914780 0.705199260
0.230462200 0.650888940 0.732468860
0.186751780 0.535179090 0.514822120
0.322927360 0.556304470 0.478672230
0.629187150 0.764937340 0.491609070
0.556383700 0.644515790 0.489009020
0.402028100 0.735777810 0.665958310
0.471248380 0.854445040 0.665345620
0.100959830 0.475633530 0.582394240
0.047785650 0.465859920 0.669371670
0.151420980 0.451645950 0.667648730
0.056486140 0.606266800 0.553941640
0.066856190 0.684187800 0.620628100
0.994941990 0.610727970 0.637018650
0.548818060 0.400480050 0.524532090
0.616738860 0.406279640 0.386743550
0.550821810 0.386717400 0.255743970
0.454860500 0.590722020 0.442326550
0.690105340 0.604718790 0.563256450
0.749222870 0.540285410 0.684995230
0.049078440 0.568982720 0.348070170
0.010605110 0.443408500 0.407485850
0.783745440 0.537443220 0.462419540
0.823260020 0.663198520 0.409342800
0.040920050 0.905359010 0.477410810
0.063425920 0.799552430 0.382040020
0.816884190 0.761315440 0.364153220
0.793529070 0.864956420 0.457064370
0.977593690 0.743724530 0.722170060
0.951598570 0.787783470 0.587540500
0.979032760 0.026180600 0.662549780
0.011971380 0.981933130 0.792740240
0.925240580 0.037865490 0.986628430
0.915324570 0.960534000 0.867326680
0.075335920 0.793105750 0.958532020
0.091347950 0.872934420 0.078017410
0.901203900 0.063762880 0.581470220
0.876503890 0.041031550 0.483329150
0.975751150 0.036882980 0.513557120
0.815482930 0.963719760 0.640150780
0.821632450 0.863978550 0.616643400
0.779276350 0.929327350 0.549283680
0.658830680 0.060598520 0.732584940
0.889816770 0.193141070 0.726193590
0.985518370 0.289459070 0.662487490
0.705539110 0.264099240 0.575823450
0.791352870 0.148892510 0.536779980
0.739478170 0.045342510 0.451713640
0.077407570 0.153360750 0.501099940
0.021027250 0.996457030 0.093203990
0.597153360 0.942270060 0.248602640
0.425198940 0.377146280 0.958425670
0.097576480 0.300099170 0.551663210
0.129505490 0.034537100 0.588165550
0.320366280 0.144413330 0.812646220
0.567919290 0.170738090 0.536128840
0.359504500 0.999373710 0.531727780
0.754871890 0.517508300 0.247006860
0.837166780 0.760174750 0.814799480
0.595948160 0.693989920 0.935833140
0.592396870 0.623867520 0.193023910
0.762408420 0.889534550 0.209249270
0.970000730 0.207058600 0.209169280
0.733951080 0.166974610 0.336842260
0.209959570 0.389025810 0.081152780
0.754466370 0.290299940 0.036388600
0.453949670 0.686533850 0.804147610
0.615218230 0.470704300 0.812744390
0.366934920 0.327294850 0.717180320
0.220708880 0.200060620 0.395858890
0.314692970 0.451388310 0.420498250
0.191153880 0.782303870 0.670292140
0.530009160 0.133359720 0.974260760
0.667321940 0.975324950 0.837442970
0.631966340 0.958863310 0.103695790
0.384215400 0.787178530 0.027901970
0.432235630 0.751794840 0.405246640
0.205419720 0.845848960 0.291397550
0.167269980 0.654112880 0.981567770
0.432945930 0.609972210 0.567565660
0.761754570 0.394120600 0.772855040
0.528814170 0.307617240 0.665266780
0.598163290 0.538500250 0.466863460
0.464936890 0.486311780 0.138906570
0.324376480 0.616031980 0.327300790
0.964605080 0.694799830 0.343759760
0.004865090 0.830499370 0.838433530
0.667698550 0.882012260 0.463768460
0.549437720 0.940303050 0.701013690
0.758424490 0.165854490 0.687413730
0.992575280 0.423663480 0.549476190
0.739782640 0.393579180 0.467163750
0.099038460 0.163673710 0.555346310
0.476078850 0.069150610 0.515677730
0.604517680 0.628800670 0.056020820
0.851563310 0.211281530 0.280455180
0.555726460 0.593875280 0.800686730
0.251377230 0.334032300 0.394081930
0.663181350 0.985255890 0.973665770
0.312241570 0.808751600 0.369728430
0.647331960 0.325284510 0.734961140
0.371052030 0.548936970 0.216649410
0.595407530 0.890367920 0.580503600
0.876132770 0.412819460 0.479791030
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
477 477
478 478
479 479
480 480
481 481
482 482
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.029132356 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.029132356 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.029132356 0.000000000 0.000000000 0.500000000
Length of vectors
0.029132356 0.029132356 0.029132356
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029132 0.000000 0.000000 1.000000
0.000000 0.029132 0.000000 1.000000
0.000000 0.000000 0.029132 1.000000
0.029132 0.029132 0.000000 1.000000
0.000000 0.029132 0.029132 1.000000
0.029132 0.000000 0.029132 1.000000
0.029132 0.029132 0.029132 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 2997
number of dos NEDOS = 3000 number of ions NIONS = 482
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= 1720
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 42 12
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 16.27, 16.27, 16.27 a.u.
SYSTEM = (C129N6O21H85)2 (P1) _ODPABAPP_6_Optica
POSCAR = (C129N6O21H85)2 (P1) _ODPABAPP_6_Optica
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 = 11 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. 27.99 27.99 27.99*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 = 0.1E-03 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 = 0 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= -0.673E-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 = 1514.0000 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 = 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 = 0.83E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.49 70.78
Fermi-wavevector in a.u.,A,eV,Ry = 1.095273 2.069766 16.321862 1.199623
Thomas-Fermi vector in A = 2.231594
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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 remain constant 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
no mixing
using additional bands 2240
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5055.72
direct lattice vectors reciprocal lattice vectors
17.163046940 0.000000000 0.000000000 0.058264713 0.000000000 0.000000000
0.000000000 17.163046940 0.000000000 0.000000000 0.058264713 0.000000000
0.000000000 0.000000000 17.163046940 0.000000000 0.000000000 0.058264713
length of vectors
17.163046940 17.163046940 17.163046940 0.058264713 0.058264713 0.058264713
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02913236 0.00000000 0.00000000 0.125
0.00000000 0.02913236 0.00000000 0.125
0.00000000 0.00000000 0.02913236 0.125
0.02913236 0.02913236 0.00000000 0.125
0.00000000 0.02913236 0.02913236 0.125
0.02913236 0.00000000 0.02913236 0.125
0.02913236 0.02913236 0.02913236 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.50837469 0.03393992 0.44925660
0.56101576 0.07727653 0.40445413
0.60102449 0.03959159 0.34637540
0.49610952 0.95454220 0.43499785
0.53132797 0.91918964 0.37118679
0.58177373 0.96361851 0.32630388
0.53903416 0.98930093 0.21285914
0.55219945 0.06838267 0.19992310
0.48871054 0.11796700 0.19398094
0.46389197 0.95984705 0.21333033
0.40066244 0.00998103 0.20637480
0.41180336 0.08988885 0.19579370
0.34256897 0.14450263 0.18656455
0.36415814 0.20821049 0.12768549
0.34269210 0.20221306 0.04943396
0.36244883 0.25778198 0.99315386
0.40914115 0.27367441 0.14771887
0.43127713 0.32845813 0.09237049
0.40672634 0.32203937 0.01521204
0.47482258 0.43796590 0.97890328
0.44575864 0.51309257 0.97046471
0.48991043 0.57602817 0.99487645
0.55136594 0.42646857 0.00495566
0.59548610 0.48925194 0.03087743
0.56276966 0.56343905 0.02862296
0.26918971 0.10050588 0.15915857
0.32325343 0.17758709 0.26730796
0.11361700 0.23926841 0.58517972
0.12992805 0.10471553 0.60174888
0.16459127 0.14584318 0.66928745
0.21349086 0.11560016 0.72547044
0.25287808 0.16779554 0.77367982
0.37989850 0.12590919 0.75947463
0.44750969 0.17095429 0.76313710
0.50107088 0.16607529 0.70258576
0.48151446 0.12424418 0.63729741
0.51639108 0.12662319 0.56009763
0.41083171 0.04018520 0.55803980
0.41795221 0.07454456 0.63681100
0.36879424 0.06956791 0.70066085
0.23039785 0.24595522 0.77729381
0.18228116 0.27581765 0.71897225
0.15294993 0.22604957 0.66182641
0.83101677 0.29081475 0.27483107
0.86118477 0.33579414 0.21420560
0.83124765 0.40836687 0.19686883
0.77258880 0.32169220 0.32177422
0.74602524 0.39665747 0.30779162
0.77655538 0.44049188 0.24774957
0.81262813 0.56979235 0.22781400
0.78824339 0.64560564 0.21465117
0.84175799 0.69797603 0.18550502
0.89147809 0.55052907 0.22287117
0.94272428 0.60226134 0.18827058
0.91747880 0.67601898 0.16629879
0.96828519 0.73442826 0.12427410
0.93491314 0.74010989 0.04085747
0.94764843 0.68144900 0.98476246
0.91739033 0.68696812 0.90949956
0.88979511 0.80304560 0.01728797
0.85714309 0.80855633 0.94327318
0.87015355 0.75028508 0.88910815
0.76802107 0.71870574 0.80431304
0.76432451 0.64148325 0.82841618
0.69373671 0.60317751 0.82876797
0.70245678 0.75476377 0.77221082
0.63216787 0.71337685 0.76698221
0.62630385 0.63815242 0.79815465
0.96824683 0.81017181 0.17340232
0.05206841 0.70688589 0.12069804
0.62117198 0.68948063 0.00226260
0.61540952 0.65540166 0.13313697
0.65753064 0.73129104 0.12437799
0.68566184 0.78254462 0.17955942
0.73072241 0.84461207 0.15184292
0.79887187 0.95987117 0.20149901
0.85352688 0.98053601 0.14424464
0.89436562 0.05038246 0.14931995
0.87846760 0.09910887 0.21094237
0.90877422 0.17655987 0.23010978
0.79479732 0.15464493 0.30106319
0.81743504 0.08231815 0.26163870
0.77824376 0.01245656 0.25996921
0.74103502 0.85813142 0.07234970
0.70617411 0.80988534 0.01779486
0.66608074 0.74611254 0.04504384
0.23124441 0.35252117 0.31663105
0.29099366 0.38307369 0.27134427
0.27983611 0.39182084 0.19288655
0.15907016 0.33400991 0.28389330
0.14654633 0.34440042 0.20395362
0.20897179 0.37179439 0.15899503
0.18071130 0.34444917 0.02279759
0.13844896 0.27544156 0.02864588
0.09485803 0.25230322 0.96379894
0.19585543 0.37563656 0.94919166
0.14481151 0.35755594 0.88940248
0.08764610 0.30089653 0.89859926
0.01511853 0.29900741 0.84860398
0.94614037 0.32444319 0.89923701
0.87186371 0.33260376 0.86690805
0.80556530 0.33102955 0.91334099
0.95289204 0.33278772 0.97986344
0.88731944 0.32875449 0.02655978
0.81509756 0.32077349 0.99248732
0.74416008 0.21222360 0.02232386
0.68547121 0.17734270 0.06595930
0.66310015 0.10231120 0.04861062
0.78701458 0.16675704 0.96901134
0.76552597 0.08939340 0.95398358
0.70025231 0.05782252 0.99132118
0.01755756 0.35628216 0.78007996
0.00111609 0.21239194 0.82594254
0.47596621 0.61840363 0.80166734
0.55776103 0.51205031 0.80636675
0.47808972 0.48385267 0.79682774
0.45673962 0.40847162 0.78052830
0.38242348 0.39904791 0.74917051
0.35248230 0.31393340 0.63959965
0.33548105 0.23557108 0.62477029
0.30919060 0.20759551 0.55407351
0.29904748 0.26258830 0.49637090
0.25389968 0.25734667 0.42417643
0.29788227 0.38413955 0.43949716
0.32097906 0.33962168 0.50912933
0.34959719 0.36860490 0.57916106
0.32759987 0.45889931 0.75530891
0.34853952 0.53241210 0.78410957
0.42742139 0.54689158 0.79642264
0.27889288 0.81377524 0.44582884
0.32403211 0.83388962 0.51063895
0.29366381 0.82809412 0.58548587
0.20151753 0.79125700 0.45762000
0.17048733 0.78554955 0.53233300
0.21799298 0.80145314 0.59672281
0.20899644 0.82851161 0.73401238
0.17390853 0.90118924 0.73907806
0.18335447 0.94670160 0.80574137
0.25302088 0.80093902 0.79691849
0.26296781 0.84832502 0.86222252
0.23147120 0.92350833 0.86715954
0.25018035 0.97495898 0.93744732
0.33804215 0.99090416 0.94415195
0.37461590 0.99940690 0.01677456
0.44375124 0.04048711 0.02428601
0.38510159 0.00597392 0.87960335
0.45607644 0.04534764 0.88565795
0.47796185 0.07360060 0.95863945
0.56505533 0.17758228 0.91753586
0.56426965 0.25785955 0.92821731
0.59589210 0.30762494 0.87201840
0.60528244 0.14668292 0.85475964
0.63635406 0.19665547 0.79912716
0.62828134 0.27738869 0.80303318
0.20674524 0.05361174 0.93025283
0.21877162 0.93495515 0.01007526
0.63702883 0.95610502 0.89964085
0.62090243 0.94851987 0.03355777
0.56391674 0.89785521 0.99756832
0.50616706 0.85827581 0.03665845
0.44876424 0.82227067 0.99209054
0.38460685 0.77990774 0.10906802
0.44876656 0.74525321 0.14520951
0.45704699 0.74302199 0.22595929
0.39592621 0.77250836 0.26973150
0.38604401 0.77511927 0.35518023
0.27313171 0.82225555 0.29850950
0.32862625 0.80140946 0.23463600
0.32096286 0.80596932 0.15375057
0.45405579 0.82527768 0.91022163
0.51444125 0.86492506 0.87172897
0.57055895 0.90280446 0.91685451
0.31868825 0.57290802 0.15732049
0.26451124 0.63265347 0.16916836
0.21784004 0.65799291 0.10839346
0.31855118 0.53689967 0.08418456
0.26902930 0.55979500 0.02404397
0.21816499 0.62194783 0.03521211
0.15182354 0.62767734 0.90661675
0.12569646 0.68457995 0.85479486
0.10710865 0.66558938 0.77833742
0.15607341 0.55087592 0.88083320
0.14072080 0.53412487 0.80272362
0.11650722 0.59006499 0.74894129
0.11574935 0.57316060 0.66056564
0.19693649 0.59155774 0.62861692
0.24972307 0.62872413 0.67682561
0.32786256 0.63408516 0.65982495
0.22449516 0.56563204 0.55592971
0.30229221 0.57617677 0.53508762
0.35447320 0.60821757 0.58832625
0.47350478 0.67883652 0.57731855
0.53889129 0.68908787 0.53014081
0.58053471 0.75796088 0.53104224
0.45137401 0.73890130 0.62732265
0.49137564 0.80856625 0.62678911
0.55621360 0.81901718 0.57896515
0.10285917 0.48660835 0.64486805
0.05443610 0.62173243 0.61600313
0.70577317 0.38612152 0.72996498
0.59306164 0.33820932 0.67307766
0.62357468 0.40134636 0.62455025
0.59304530 0.43185901 0.55743189
0.62269604 0.50348664 0.53375811
0.54555937 0.50580878 0.41474567
0.56766407 0.44220423 0.36881019
0.53105240 0.43059784 0.29725427
0.47157982 0.48154321 0.27791866
0.43731845 0.50156825 0.20284225
0.37095791 0.57210166 0.29605027
0.43988904 0.53290656 0.33169788
0.47654484 0.54724483 0.40174079
0.67684084 0.54483125 0.57961655
0.70977446 0.51060367 0.64502569
0.68425567 0.43654699 0.66427477
0.89338356 0.48140257 0.43678314
0.96816333 0.49071545 0.40497915
0.99111354 0.56242126 0.37422521
0.84160567 0.54404124 0.43710248
0.86475979 0.61568777 0.40758248
0.93927124 0.62557055 0.37639317
0.94315599 0.76517140 0.37837622
0.00468825 0.81282325 0.40176421
0.99126606 0.87371973 0.45319402
0.86671881 0.78965413 0.39145522
0.85384516 0.85063161 0.44369783
0.91579604 0.88853063 0.48043176
0.90534901 0.93815815 0.55231330
0.95981548 0.91080642 0.61656440
0.96548290 0.83055309 0.63263835
0.98103956 0.80514918 0.70725530
0.98133140 0.96376464 0.67391098
0.99842400 0.93919572 0.74840419
0.99352005 0.86017680 0.76559786
0.00446092 0.87824024 0.90222188
0.95864479 0.94511049 0.91134788
0.96400195 0.98774248 0.98010367
0.04874034 0.85056565 0.96361187
0.05408704 0.89384755 0.03121492
0.01398882 0.96359472 0.03935562
0.91544094 0.02529727 0.53186031
0.82574644 0.92296969 0.59155804
0.64460090 0.91939962 0.52058510
0.59049369 0.94394295 0.64197993
0.64358923 0.00671938 0.62140286
0.67284271 0.06192671 0.67099034
0.72562541 0.11333834 0.63756521
0.79877954 0.22493866 0.65228652
0.87461854 0.23094547 0.67781139
0.92571087 0.28302130 0.64308768
0.89542110 0.32724183 0.58294194
0.93123575 0.39005660 0.53781880
0.80352389 0.37820664 0.49570285
0.81784821 0.32095929 0.55889429
0.76598251 0.27082486 0.59391387
0.74784734 0.10880286 0.55909774
0.71904021 0.05050801 0.51142891
0.66787961 0.99780259 0.54479618
0.63893300 0.07418499 0.30927156
0.57188326 0.13872115 0.41421335
0.45824560 0.92086239 0.47301661
0.51687626 0.85989787 0.35306074
0.50030074 0.17970656 0.18588237
0.61124126 0.09185974 0.19883758
0.45575708 0.89831532 0.22734348
0.34196382 0.98538668 0.21072251
0.34378045 0.25029468 0.93278442
0.31059455 0.15194998 0.02912741
0.42803674 0.28307318 0.20732570
0.46625404 0.37805525 0.11024722
0.46672140 0.63511229 0.99148975
0.38635371 0.52210061 0.95067360
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position of ions in cartesian coordinates (Angst):
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9.62873982 1.32630071 6.94166522
10.31541153 0.67951232 5.94485725
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7.96179966 16.47389997 3.66139847
6.87658826 0.17130489 3.54202038
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10.22035589 8.39705401 0.52995078
9.65884209 9.67033086 0.49125721
4.62011563 1.72498714 2.73164601
5.54801379 3.04793556 4.58781906
1.95001390 4.10657495 10.04346700
2.22996122 1.79723756 10.32784427
2.82488769 2.50311334 11.48701192
3.66415365 1.98405097 12.45128322
4.34015836 2.87988273 13.27870307
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3.10155652 5.91179727 0.39127611
2.37620600 4.72741642 0.49165058
1.62805282 4.33029201 16.54172645
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2.48540674 6.13674938 15.26485651
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12.77205438 3.64240361 0.38314546
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17.13599798 16.11946023 12.84489624
17.05183125 14.76325480 13.13999201
0.07656298 15.07327846 15.48487648
16.45326553 16.22097570 15.64150644
16.54521072 16.95267055 16.82156529
0.83653274 14.59829818 16.53851576
0.92829841 15.34114746 0.53574314
0.24009077 16.53822141 0.67546235
15.71175582 0.43417823 9.12834347
14.17232491 15.84097211 10.15293841
11.06331550 15.77969883 8.93482651
10.13467092 16.20093716 11.01833167
11.04595216 0.11532503 10.66516645
11.54803101 1.06285103 11.51623870
12.45394297 1.94523125 10.94256163
13.70949074 3.86063278 11.19522416
15.01111906 3.96372794 11.63330870
15.88801911 4.85750786 11.03734404
15.36815437 5.61646689 10.00505988
15.98284289 6.69455974 9.23060931
13.79091824 6.49117832 8.50777128
14.03676722 5.50863936 9.59232893
13.14659377 4.64817978 10.19337163
12.83533900 1.86738859 9.59582076
12.34092088 0.86687135 8.77767839
11.46284910 17.12533269 9.35036241
10.96603707 1.27324047 5.30804230
9.81525924 2.38087761 7.10916317
7.86489074 15.80480442 8.11840628
8.87117151 14.75846751 6.05959805
8.58668508 3.08431212 3.19030784
10.49076244 1.57659303 3.41265872
7.82218016 15.41782800 3.90190682
5.86914109 16.91223784 3.61664033
5.90032000 4.29581934 16.00942279
5.33074884 2.60792464 0.49991511
7.34641466 4.85839828 3.55834072
8.00233997 6.48858000 1.89217821
8.01036130 10.90046205 17.01698512
6.63100686 8.96083728 16.31645562
9.90440565 6.32743736 0.13389648
11.23260562 8.23499314 0.90850564
3.77812401 2.41829769 2.62132658
4.31432505 0.94713742 3.44482313
4.78639861 1.23282939 1.76855965
4.64099859 3.66148909 4.51468320
6.35724768 3.66313056 5.01535983
5.33140842 2.23185945 5.28990216
3.85066980 0.91428649 12.51864646
7.83534542 3.64425550 13.91442559
9.51766642 3.39678856 12.06098145
5.50313689 0.49054734 12.01521567
4.33066960 4.86144557 14.14170037
2.91732718 5.80350754 12.30040081
14.66512799 7.56348481 2.52836190
15.60965886 5.37179032 3.10717536
12.86166265 4.94200806 6.34020289
12.09458893 7.28330579 5.94447142
14.15109319 13.00492192 3.02593133
12.49621745 11.34841276 3.88562321
15.67451562 8.50920646 4.20984037
0.05644446 10.02521033 3.11230351
15.98346728 11.02187670 14.87293645
16.85721037 10.81242317 17.14156121
15.13926454 14.61049801 0.98092014
14.12516532 14.74851637 15.90207908
11.87193581 9.35942227 14.65807776
13.99783473 10.49452561 14.59795732
12.10271100 14.00193979 12.93177078
9.97990967 12.72670979 12.72474496
0.13858302 14.66734340 2.59885157
16.95375817 13.66227503 3.99339804
15.63525892 14.37485539 3.06691394
1.48364552 12.86665984 1.51446555
1.02109454 11.17598902 1.55455980
1.30632138 12.03436260 3.08378917
11.62272151 13.30295480 4.15687590
14.87241263 16.17504653 1.64491466
16.03346101 1.18414657 1.78504973
12.54714930 17.11977650 5.13704051
13.23165761 15.61337312 0.88600849
12.15919407 14.10378874 16.39729100
5.59113509 7.07171083 2.65811128
5.95056928 6.80990691 5.11327261
1.94473867 5.29940345 5.49904453
1.53046717 5.68497817 3.09523331
1.00935193 3.44330986 16.64362174
2.27307325 4.19701425 1.44097029
4.16764485 7.16841447 16.15451215
2.53893588 6.69056452 14.33578268
12.84007308 5.68004774 15.22315374
14.81639742 5.77731038 13.80466756
0.15906180 5.76534036 0.14036455
15.31926406 5.57235443 1.52619409
10.51631684 1.35873595 1.32920865
11.23434304 3.62994306 1.88426725
14.35245830 3.28024066 16.08261563
13.71373859 0.96987366 15.63609991
16.47798238 6.16754504 12.91938455
1.01284255 5.85713520 12.59462864
0.52137784 7.13780898 13.72778106
16.55615885 3.54479461 13.29404323
16.67272443 3.11357375 14.99627079
0.95866035 3.11118517 13.96051455
8.51610978 6.17446535 13.51750249
5.78301349 3.38729345 11.56278986
5.01265202 2.52438625 9.36934131
6.20531970 7.38644301 10.05965090
4.61206719 7.73470354 12.57069168
5.20152551 9.87879735 13.60332631
5.66678568 14.42642434 10.91337964
6.59646039 14.60434695 8.65309887
2.86394409 13.32479632 6.98293359
1.89274562 13.15856500 9.26366465
2.60495492 0.02310421 13.87458947
2.35030954 15.79700039 11.86153501
4.78488431 12.74660296 13.66859068
5.08258783 14.18636428 15.64144037
8.08661071 0.84992370 1.38479032
6.01888885 16.71548754 1.19297525
6.25667343 16.95377224 14.12059840
8.43254599 0.93370871 14.31685012
10.23276237 6.35259117 15.12977441
9.20042037 4.77991304 16.83411749
10.51564216 1.44791068 14.56166331
11.42425301 2.95148696 12.86436583
3.65896046 1.54385246 16.86046809
2.47621936 0.73429642 15.83453185
3.90011002 1.51081926 15.12065225
4.05901718 16.51389931 1.11337406
3.99306010 14.97512266 0.18853264
2.68127384 16.15555377 0.10372539
8.65978199 14.75301824 1.71410268
8.46364389 12.36364629 1.85009665
8.74254855 12.34145396 4.34497911
4.58181904 14.19290993 2.19395452
7.01805125 13.72127472 15.00350089
8.83899458 14.91395390 13.86800847
3.08294972 12.13444633 2.03220980
4.44001245 11.32750543 3.87583478
6.15537901 8.40665536 1.25350485
4.65797920 9.06875028 16.63265284
1.57540312 12.23419092 12.68872230
2.12285849 12.78541908 14.98987532
2.94352159 8.65326501 15.79492005
2.59384133 8.15994085 13.42545570
6.28409002 11.24033311 12.10336800
3.95543356 11.17123743 12.57139743
3.20522957 9.18530384 8.83591621
5.54241744 9.54787973 8.21547395
10.79876859 13.12865547 8.43750954
9.54923956 11.06185476 8.39288476
6.90002715 12.62818909 11.42987373
8.08805807 14.66488033 11.41935811
1.73277830 8.16332060 9.99565968
0.82014735 7.99557567 11.48845739
2.59884539 7.75162064 11.45888649
0.96947427 10.40538555 9.50732637
1.14745593 11.74274733 10.65186921
17.07623608 10.48195282 10.93318099
9.41939013 6.87345790 9.00256888
10.58511800 6.97299653 6.63769770
9.45378058 6.63724889 4.38934576
7.80679211 10.13858976 7.59167134
11.84431034 10.37881698 9.66719689
12.85894729 9.27294385 11.75660529
0.84233557 9.76547713 5.97394467
0.18201600 7.61024090 6.99369877
13.45145978 9.22416321 7.93652827
14.12965037 11.38250733 7.02556969
0.70231274 15.53871919 8.19382414
1.08858204 13.72275589 6.55697080
14.02022170 13.06649263 6.24997881
13.61937668 14.84528764 7.84461724
16.77848639 12.76457902 12.39463864
16.33233092 13.52076467 10.08398518
16.80318522 0.44933887 11.37137297
0.20546536 16.85296440 13.60583795
15.87994751 0.64988718 16.93355006
15.70975856 16.48569013 14.88596852
1.29299393 13.61211122 16.45133005
1.56780915 14.98221443 1.33901647
15.46740484 1.09436530 9.97980068
15.04347741 0.70422642 8.29540089
16.74686279 0.63302432 8.81420496
13.99617181 16.54036748 10.98693789
14.10171631 14.82850441 10.58347962
13.37475657 15.95008893 9.42738158
11.30754189 1.04005524 12.57338971
15.27196699 3.31488925 12.46369467
16.91449804 4.96799961 11.37030389
12.10920086 4.53274765 9.88288490
13.58202645 2.55544914 9.21277999
12.69169854 0.77821563 7.75278241
1.32854976 2.63213775 8.60040179
0.36089168 17.10223878 1.59966446
10.24897115 16.17222527 4.26677878
7.29770937 6.47297931 16.44950476
1.67470971 5.15061614 9.46822157
2.22270880 0.59276187 10.09471294
5.49846150 2.47857276 13.94748522
9.74722543 2.93038585 9.20160445
6.17019261 17.15229790 9.12606885
12.95590168 8.88201924 4.23939033
14.36833274 13.04691492 13.98444172
10.22828624 11.91098157 16.06174811
10.16733529 10.70746753 3.31287843
13.08525150 15.26712324 3.59135504
16.64816806 3.55375647 3.58998217
12.59683684 2.86579307 5.78123952
3.60354596 6.67686824 1.39282897
12.94894172 4.98243150 0.62453925
7.79115949 11.78301269 13.80162318
10.55901936 8.07872000 13.94917012
6.29772126 5.61737687 12.30899950
3.78803687 3.43364981 6.79414471
5.40109022 7.74719875 7.21703120
3.28078302 13.42671804 11.50425546
9.09657209 2.28885913 16.72128316
11.45327778 16.73954790 14.37307300
10.84646796 16.45701600 1.77973571
6.59430695 13.51038206 0.47888282
7.41848041 12.90309013 6.95526710
3.52562830 14.51734540 5.00126983
2.87086252 11.22657006 16.84669371
7.43067132 10.46898167 9.74115606
13.07402944 6.76431036 13.26454733
9.07606242 5.27964913 11.41800497
10.26630462 9.24230507 8.01279948
7.97973367 8.34659191 2.38405998
5.56728875 10.57298579 5.61747882
16.55556227 11.92488210 5.89996490
0.08349977 14.25389967 14.39007403
11.45974156 15.13801782 7.95967985
9.43002538 16.13846538 12.03153087
13.01687512 2.84656840 11.79811412
17.03561612 7.27135619 9.43068564
12.69692418 6.75501794 8.01795337
1.69980174 2.80913957 9.53143479
8.17096365 1.18683517 8.85060109
10.37536532 10.79213542 0.96148796
14.61542106 3.62623482 4.81346542
9.53795932 10.19270931 13.74222393
4.31439920 5.73301204 6.76364666
11.38221264 16.90999309 16.71107131
5.35901672 13.88064167 6.34566640
11.11018882 5.58287331 12.61417254
6.36838341 9.42143098 3.71836399
10.21900739 15.28142640 9.96321054
15.03710786 7.08523977 8.23467597
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 91911
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 91744
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 91744
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 91744
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 91656
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 91656
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 91656
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 92096
maximum and minimum number of plane-waves per node : 30735 30468
maximum number of plane-waves: 92096
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= -28 IYMIN= -28 IZMIN= -28
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 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
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 12716569. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 299592. kBytes
fftplans : 59715. kBytes
grid : 122793. kBytes
one-center: 494. kBytes
wavefun : 12203975. kBytes
initial charge density was supplied:
number of electron 1514.0000083 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 504 (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) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47952
total energy-change (2. order) : 0.4379676E+04 (-0.4816991E+05)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -4586.39805902
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4379.67617305 eV
energy without entropy = 4379.67617305 energy(sigma->0) = 4379.67617305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57824
total energy-change (2. order) :-0.7351336E+04 (-0.6933921E+04)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -11937.73391055
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2971.65967848 eV
energy without entropy = -2971.65967848 energy(sigma->0) = -2971.65967848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56440
total energy-change (2. order) :-0.3285629E+03 (-0.3225219E+03)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12266.29677394
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3300.22254187 eV
energy without entropy = -3300.22254187 energy(sigma->0) = -3300.22254187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55744
total energy-change (2. order) :-0.2626185E+01 (-0.2625158E+01)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12268.92295929
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3302.84872722 eV
energy without entropy = -3302.84872722 energy(sigma->0) = -3302.84872722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56168
total energy-change (2. order) :-0.1882846E-01 (-0.1882805E-01)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12268.94178775
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3302.86755568 eV
energy without entropy = -3302.86755568 energy(sigma->0) = -3302.86755568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55976
total energy-change (2. order) :-0.2105693E-03 (-0.2105673E-03)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12268.94199832
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3302.86776625 eV
energy without entropy = -3302.86776625 energy(sigma->0) = -3302.86776625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49816
total energy-change (2. order) :-0.3002177E-05 (-0.3002160E-05)
number of electron 1514.0000083 magnetization
augmentation part 1514.0000083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2079.43386083
Ewald energy TEWEN = -10019.54182818
-Hartree energ DENC = -49691.27427072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5468.11547778
PAW double counting = 140596.27938588 -140875.88396789
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12268.94200132
atomic energy EATOM = 61408.94557438
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3302.86776925 eV
energy without entropy = -3302.86776925 energy(sigma->0) = -3302.86776925
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1 -54.9019 2 -53.6587 3 -53.5781 4 -53.7902 5 -53.6615
6 -54.9080 7 -54.9672 8 -53.6664 9 -53.5794 10 -53.5946
11 -53.6169 12 -53.7502 13 -53.8472 14 -53.6107 15 -53.4810
16 -53.5567 17 -53.6037 18 -53.4225 19 -55.0856 20 -55.2990
21 -53.8909 22 -53.9695 23 -53.9114 24 -53.9986 25 -54.8811
26 -53.0747 27 -52.8603 28 -56.9936 29 -56.8632 30 -54.8023
31 -54.6443 32 -56.0580 33 -55.9287 34 -54.3304 35 -54.2137
36 -54.3979 37 -56.6977 38 -56.7716 39 -54.6133 40 -54.5131
41 -54.6269 42 -54.7424 43 -54.7893 44 -55.1432 45 -54.0253
46 -54.0665 47 -53.9037 48 -53.7795 49 -55.3301 50 -55.2569
51 -53.6643 52 -53.6085 53 -53.7386 54 -53.6997 55 -53.7889
56 -54.0391 57 -53.9427 58 -53.7689 59 -53.8151 60 -53.7313
61 -53.8001 62 -55.0895 63 -55.0936 64 -53.6048 65 -53.5775
66 -53.7357 67 -53.7674 68 -54.8323 69 -53.1405 70 -53.2355
71 -56.5851 72 -56.8574 73 -54.6316 74 -54.4831 75 -55.9790
76 -56.1591 77 -54.6454 78 -54.7244 79 -54.7797 80 -57.0924
81 -57.0641 82 -54.8769 83 -54.5842 84 -54.4008 85 -54.4139
86 -54.3796 87 -54.7993 88 -53.8300 89 -53.6885 90 -53.9747
91 -53.9724 92 -55.2926 93 -55.3195 94 -53.8026 95 -53.8298
96 -53.7508 97 -53.7828 98 -53.7352 99 -54.2145 100 -53.8283
101 -53.5099 102 -53.5093 103 -53.5737 104 -53.5835 105 -54.9206
106 -55.3797 107 -53.7950 108 -53.7943 109 -53.8878 110 -54.1278
111 -54.9279 112 -53.3448 113 -53.5339 114 -56.9143 115 -56.7979
116 -54.6044 117 -54.4064 118 -55.9523 119 -55.9778 120 -54.1181
121 -54.3853 122 -54.4262 123 -56.6025 124 -56.6728 125 -54.6331
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------