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 2024.12.14 17:37:07
running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical Spectra, GW, quasiparticle shifts : LKU24 from job 1323 GPU*3)
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 4878
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Optical Spectra, GW, quasiparticle shift
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.051 0.040 0.990- 70 1.65 72 1.65 79 1.68 78 1.71
2 0.229 0.062 0.431- 224 1.49 71 1.68 101 1.69 159 1.95
3 0.069 0.174 0.097- 217 1.49 130 1.65 72 1.66 208 1.85
4 0.315 0.164 0.299- 73 1.69 71 1.73 186 1.88 158 1.95
5 0.043 0.134 0.461- 76 1.66 74 1.69 187 1.88 159 1.96
6 0.228 0.072 0.915- 225 1.48 75 1.67 78 1.73 170 1.98
7 0.026 0.312 0.504- 237 1.48 76 1.66 162 1.91 188 1.93
8 0.246 0.211 0.790- 219 1.49 75 1.67 77 1.68 160 1.90
9 0.100 0.402 0.969- 220 1.50 87 1.65 189 1.86 161 1.91
10 0.237 0.297 0.374- 114 1.66 73 1.67 82 1.67 190 1.85
11 0.087 0.563 0.045- 398 1.49 88 1.65 81 1.66 161 1.86
12 0.263 0.547 0.099- 81 1.64 80 1.67
13 0.135 0.429 0.385- 83 1.65 84 1.66 82 1.68 162 1.89
14 0.268 0.370 0.903- 87 1.66 160 1.90 172 1.91 163 1.91
15 0.263 0.544 0.822- 86 1.66 85 1.68 164 1.86 163 1.89
16 0.063 0.727 0.979- 88 1.65 96 1.66 95 1.67 165 1.90
17 0.185 0.805 0.442- 223 1.49 90 1.65 123 1.67 191 1.85
18 0.050 0.892 0.106- 70 1.70 166 1.91 165 1.93 182 2.03
19 0.226 0.854 0.100- 89 1.69 209 1.87 192 1.88 166 1.90
20 0.025 0.743 0.491- 90 1.63 92 1.64 93 1.64 91 1.65
21 0.224 0.711 0.882- 85 1.66 128 1.67 95 1.69 167 1.91
22 0.036 0.853 0.640- 218 1.49 93 1.66 154 1.67 168 1.97
23 0.232 0.803 0.704- 94 1.72 193 1.87 167 1.92 168 1.97
24 0.415 0.063 0.021- 97 1.62 99 1.65 107 1.69 170 1.99
25 0.553 0.078 0.431- 232 1.50 98 1.69 178 1.93 169 1.97
26 0.419 0.198 0.145- 99 1.65 100 1.67 108 1.69 158 1.95
27 0.552 0.167 0.271- 226 1.49 100 1.69 98 1.69 210 1.86
28 0.378 0.034 0.546- 104 1.65 101 1.69 102 1.69 169 1.94
29 0.579 0.059 0.924- 233 1.48 103 1.65 138 1.68 107 1.68
30 0.359 0.188 0.648- 104 1.65 77 1.65 115 1.67 194 1.86
31 0.578 0.207 0.828- 228 1.47 105 1.64 106 1.64 103 1.65
32 0.421 0.341 0.021- 109 1.65 119 1.68 108 1.71 172 1.88
33 0.490 0.388 0.479- 239 1.49 122 1.65 113 1.69 195 1.86
34 0.612 0.569 0.239- 229 1.48 111 1.64 112 1.65 110 1.66
35 0.350 0.286 0.506- 114 1.65 115 1.66 113 1.68 196 1.84
36 0.563 0.376 0.900- 105 1.65 116 1.69 119 1.69 181 1.87
37 0.413 0.508 0.728- 230 1.49 124 1.65 118 1.65 164 1.86
38 0.580 0.527 0.785- 118 1.64 117 1.69 116 1.71 171 1.90
39 0.389 0.732 0.971- 120 1.65 128 1.69 173 1.88 176 1.94
40 0.513 0.442 0.309- 231 1.49 122 1.66 110 1.67 197 1.86
41 0.396 0.888 0.077- 121 1.64 97 1.65 89 1.65 173 1.89
42 0.557 0.837 0.111- 121 1.69 198 1.86 211 1.88 174 1.90
43 0.579 0.700 0.890- 156 1.74 171 1.93 176 1.96 175 1.99
44 0.396 0.868 0.637- 125 1.65 94 1.68 102 1.69 127 1.72
45 0.558 0.798 0.710- 126 1.73 127 1.77 199 1.86 175 1.96
46 0.749 0.020 0.993- 235 1.49 137 1.69 138 1.69 177 1.88
47 0.875 0.075 0.479- 243 1.49 132 1.67 74 1.68 200 1.86
48 0.823 0.266 0.089- 227 1.49 139 1.65 131 1.65 201 1.87
49 0.962 0.292 0.180- 234 1.48 131 1.63 130 1.63 129 1.64
50 0.716 0.156 0.534- 134 1.67 132 1.67 202 1.85 178 1.93
51 0.897 0.013 0.885- 133 1.64 137 1.68 79 1.69 184 1.91
52 0.695 0.137 0.713- 136 1.63 134 1.64 106 1.66 203 1.86
53 0.860 0.157 0.788- 135 1.64 133 1.64 136 1.64 212 1.85
54 0.698 0.313 0.986- 139 1.66 146 1.66 181 1.86 204 1.87
55 0.984 0.427 0.282- 140 1.63 83 1.63 143 1.64 129 1.65
56 0.762 0.579 0.133- 238 1.48 111 1.65 142 1.66 147 1.67
57 0.908 0.591 0.250- 141 1.65 140 1.66 142 1.67 179 1.88
58 0.837 0.399 0.369- 240 1.49 241 1.49 143 1.66 213 1.86
59 0.805 0.315 0.844- 222 1.50 135 1.63 146 1.65 180 1.88
60 0.724 0.568 0.671- 145 1.65 117 1.72 205 1.86 183 2.00
61 0.831 0.429 0.704- 145 1.66 144 1.67 180 1.89 206 1.91
62 0.729 0.719 0.010- 149 1.66 147 1.68 156 1.70 185 1.92
63 0.879 0.729 0.381- 91 1.66 148 1.71 151 1.73 179 1.90
64 0.732 0.867 0.126- 149 1.67 150 1.67 174 1.89 177 1.91
65 0.885 0.819 0.212- 150 1.68 148 1.73 207 1.85 182 2.01
66 0.746 0.711 0.521- 244 1.49 153 1.66 151 1.71 183 2.00
67 0.900 0.717 0.888- 242 1.48 152 1.65 96 1.66 185 1.92
68 0.737 0.836 0.655- 236 1.48 153 1.65 155 1.68 126 1.68
69 0.893 0.851 0.760- 152 1.63 154 1.67 155 1.69 184 1.91
70 0.052 0.975 0.056- 1 1.65 18 1.70
71 0.251 0.123 0.361- 2 1.68 4 1.73
72 0.029 0.121 0.031- 1 1.65 3 1.66
73 0.308 0.255 0.327- 10 1.67 4 1.69
74 0.961 0.106 0.503- 47 1.68 5 1.69
75 0.235 0.149 0.860- 6 1.67 8 1.67
76 0.053 0.224 0.485- 5 1.66 7 1.66
77 0.304 0.179 0.723- 30 1.65 8 1.68
78 0.139 0.056 0.951- 1 1.71 6 1.73
79 0.981 0.015 0.931- 1 1.68 51 1.69
80 0.273 0.462 0.140- 392 0.98 12 1.67
81 0.173 0.554 0.081- 12 1.64 11 1.66
82 0.211 0.385 0.351- 10 1.67 13 1.68
83 0.065 0.440 0.323- 55 1.63 13 1.65
84 0.164 0.517 0.401- 387 0.97 13 1.66
85 0.217 0.622 0.852- 21 1.66 15 1.68
86 0.202 0.497 0.768- 388 0.97 15 1.66
87 0.178 0.371 0.927- 9 1.65 14 1.66
88 0.067 0.654 0.037- 11 1.65 16 1.65
89 0.315 0.879 0.124- 41 1.65 19 1.69
90 0.104 0.760 0.447- 20 1.63 17 1.65
91 0.955 0.756 0.431- 20 1.65 63 1.66
92 0.028 0.654 0.518- 215 1.42 20 1.64
93 0.020 0.797 0.567- 20 1.64 22 1.66
94 0.316 0.849 0.685- 44 1.68 23 1.72
95 0.144 0.726 0.931- 16 1.67 21 1.69
96 0.986 0.713 0.926- 67 1.66 16 1.66
97 0.406 0.978 0.056- 24 1.62 41 1.65
98 0.535 0.141 0.362- 27 1.69 25 1.69
99 0.431 0.123 0.091- 24 1.65 26 1.65
100 0.481 0.197 0.216- 26 1.67 27 1.69
101 0.302 0.041 0.489- 28 1.69 2 1.69
102 0.384 0.955 0.600- 44 1.69 28 1.69
103 0.599 0.144 0.894- 29 1.65 31 1.65
104 0.368 0.105 0.605- 28 1.65 30 1.65
105 0.579 0.295 0.856- 31 1.64 36 1.65
106 0.637 0.197 0.757- 31 1.64 52 1.66
107 0.497 0.063 0.972- 29 1.68 24 1.69
108 0.433 0.272 0.087- 26 1.69 32 1.71
109 0.422 0.422 0.068- 393 0.98 32 1.65
110 0.589 0.495 0.292- 34 1.66 40 1.67
111 0.689 0.561 0.189- 34 1.64 56 1.65
112 0.628 0.642 0.296- 216 1.43 34 1.65
113 0.402 0.365 0.510- 35 1.68 33 1.69
114 0.269 0.304 0.461- 35 1.65 10 1.66
115 0.324 0.253 0.590- 35 1.66 30 1.67
116 0.566 0.444 0.834- 36 1.69 38 1.71
117 0.646 0.533 0.716- 38 1.69 60 1.72
118 0.500 0.539 0.741- 38 1.64 37 1.65
119 0.485 0.356 0.952- 32 1.68 36 1.69
120 0.388 0.692 0.055- 394 0.98 39 1.65
121 0.468 0.866 0.131- 41 1.64 42 1.69
122 0.491 0.437 0.400- 33 1.65 40 1.66
123 0.257 0.755 0.477- 214 1.44 17 1.67
124 0.389 0.504 0.637- 390 0.97 37 1.65
125 0.403 0.807 0.567- 391 0.98 44 1.65
126 0.648 0.827 0.686- 68 1.68 45 1.73
127 0.479 0.855 0.686- 44 1.72 45 1.77
128 0.305 0.714 0.930- 21 1.67 39 1.69
129 0.002 0.370 0.211- 49 1.64 55 1.65
130 0.015 0.246 0.121- 49 1.63 3 1.65
131 0.885 0.317 0.137- 49 1.63 48 1.65
132 0.799 0.114 0.518- 50 1.67 47 1.67
133 0.885 0.100 0.856- 51 1.64 53 1.64
134 0.710 0.169 0.627- 52 1.64 50 1.67
135 0.858 0.242 0.824- 59 1.63 53 1.64
136 0.775 0.134 0.759- 52 1.63 53 1.64
137 0.819 0.991 0.935- 51 1.68 46 1.69
138 0.658 0.026 0.964- 29 1.68 46 1.69
139 0.767 0.327 0.048- 48 1.65 54 1.66
140 0.941 0.503 0.254- 55 1.63 57 1.66
141 0.981 0.642 0.223- 366 0.97 57 1.65
142 0.836 0.593 0.189- 56 1.66 57 1.67
143 0.925 0.385 0.340- 55 1.64 58 1.66
144 0.885 0.473 0.767- 389 0.97 61 1.67
145 0.780 0.494 0.661- 60 1.65 61 1.66
146 0.738 0.290 0.904- 59 1.65 54 1.66
147 0.742 0.646 0.070- 56 1.67 62 1.68
148 0.877 0.788 0.305- 63 1.71 65 1.73
149 0.728 0.794 0.066- 62 1.66 64 1.67
150 0.799 0.855 0.192- 64 1.67 65 1.68
151 0.811 0.725 0.451- 66 1.71 63 1.73
152 0.902 0.786 0.825- 69 1.63 67 1.65
153 0.759 0.770 0.593- 68 1.65 66 1.66
154 0.966 0.837 0.702- 22 1.67 69 1.67
155 0.808 0.839 0.718- 68 1.68 69 1.69
156 0.648 0.713 0.959- 62 1.70 43 1.74
157 0.938 0.328 0.642- 206 1.43 188 1.44
158 0.319 0.184 0.191- 245 1.10 272 1.10 4 1.95 26 1.95
159 0.140 0.089 0.490- 246 1.11 273 1.11 2 1.95 5 1.96
160 0.283 0.309 0.816- 274 1.11 247 1.11 14 1.90 8 1.90
161 0.082 0.507 0.956- 248 1.10 275 1.10 11 1.86 9 1.91
162 0.099 0.386 0.476- 276 1.11 249 1.11 13 1.89 7 1.91
163 0.294 0.475 0.896- 250 1.10 277 1.11 15 1.89 14 1.91
164 0.348 0.578 0.770- 278 1.10 251 1.10 37 1.86 15 1.86
165 0.036 0.821 0.023- 279 1.10 252 1.11 16 1.90 18 1.93
166 0.145 0.895 0.156- 280 1.10 253 1.10 19 1.90 18 1.91
167 0.229 0.792 0.812- 281 1.10 254 1.11 21 1.91 23 1.92
168 0.142 0.860 0.673- 282 1.11 255 1.11 22 1.97 23 1.97
169 0.469 0.028 0.484- 283 1.11 256 1.11 28 1.94 25 1.97
170 0.310 0.089 0.989- 257 1.10 284 1.11 6 1.98 24 1.99
171 0.609 0.600 0.859- 258 1.10 285 1.11 38 1.90 43 1.93
172 0.324 0.321 0.981- 286 1.10 259 1.11 32 1.88 14 1.91
173 0.396 0.837 0.984- 260 1.10 287 1.10 39 1.88 41 1.89
174 0.636 0.877 0.172- 288 1.10 261 1.10 64 1.89 42 1.90
175 0.571 0.786 0.819- 262 1.11 289 1.11 45 1.96 43 1.99
176 0.472 0.686 0.917- 400 1.11 399 1.11 39 1.94 43 1.96
177 0.761 0.960 0.081- 263 1.11 290 1.11 46 1.88 64 1.91
178 0.622 0.105 0.511- 264 1.11 291 1.11 25 1.93 50 1.93
179 0.878 0.628 0.345- 292 1.10 265 1.11 57 1.88 63 1.90
180 0.768 0.359 0.754- 293 1.10 266 1.11 59 1.88 61 1.89
181 0.640 0.399 0.969- 267 1.10 294 1.10 54 1.86 36 1.87
182 0.967 0.893 0.185- 268 1.11 295 1.11 65 2.01 18 2.03
183 0.721 0.611 0.566- 269 1.11 296 1.11 66 2.00 60 2.00
184 0.901 0.952 0.796- 297 1.11 270 1.11 69 1.91 51 1.91
185 0.808 0.742 0.939- 298 1.11 271 1.11 62 1.92 67 1.92
186 0.384 0.083 0.308- 301 1.09 299 1.09 300 1.11 4 1.88
187 0.024 0.113 0.358- 302 1.10 304 1.10 303 1.10 5 1.88
188 0.013 0.326 0.612- 305 1.10 306 1.11 157 1.44 7 1.93
189 0.019 0.346 0.932- 309 1.10 307 1.10 308 1.10 9 1.86
190 0.150 0.246 0.347- 311 1.08 312 1.09 310 1.10 10 1.85
191 0.203 0.828 0.341- 313 1.10 314 1.10 315 1.10 17 1.85
192 0.216 0.887 1.000- 316 1.09 318 1.09 317 1.10 19 1.88
193 0.231 0.710 0.653- 320 1.10 321 1.10 319 1.10 23 1.87
194 0.456 0.221 0.669- 322 1.09 324 1.10 323 1.10 30 1.86
195 0.540 0.443 0.552- 326 1.10 325 1.10 327 1.10 33 1.86
196 0.409 0.215 0.459- 328 1.09 330 1.09 329 1.10 35 1.84
197 0.429 0.483 0.261- 332 1.10 333 1.10 331 1.10 40 1.86
198 0.556 0.733 0.129- 335 1.10 336 1.10 334 1.10 42 1.86
199 0.540 0.711 0.654- 339 1.10 337 1.10 338 1.10 45 1.86
200 0.872 0.972 0.501- 340 1.10 342 1.10 341 1.10 47 1.86
201 0.774 0.201 0.157- 343 1.10 345 1.10 344 1.10 48 1.87
202 0.717 0.250 0.489- 347 1.10 348 1.10 346 1.10 50 1.85
203 0.652 0.042 0.711- 349 1.10 351 1.10 350 1.10 52 1.86
204 0.637 0.238 0.029- 354 1.09 352 1.10 353 1.10 54 1.87
205 0.766 0.639 0.736- 355 1.10 356 1.10 357 1.10 60 1.86
206 0.895 0.395 0.624- 359 1.11 358 1.11 157 1.43 61 1.91
207 0.898 0.749 0.135- 360 1.09 362 1.09 361 1.10 65 1.85
208 0.159 0.215 0.062- 363 1.10 364 1.10 365 1.10 3 1.85
209 0.220 0.750 0.118- 221 1.10 367 1.10 368 1.10 19 1.87
210 0.596 0.085 0.222- 369 1.10 370 1.10 371 1.10 27 1.86
211 0.575 0.870 0.012- 374 1.09 373 1.09 372 1.10 42 1.88
212 0.929 0.153 0.710- 376 1.10 375 1.10 377 1.10 53 1.85
213 0.766 0.356 0.305- 379 1.10 378 1.10 380 1.10 58 1.86
214 0.283 0.686 0.444- 383 1.10 381 1.10 382 1.10 123 1.44
215 0.980 0.621 0.573- 386 1.10 384 1.10 385 1.10 92 1.42
216 0.573 0.668 0.348- 396 1.10 397 1.10 395 1.10 112 1.43
217 0.080 0.126 0.166- 3 1.49
218 0.023 0.932 0.613- 22 1.49
219 0.170 0.218 0.755- 8 1.49
220 0.110 0.388 0.052- 9 1.50
221 0.253 0.716 0.078- 209 1.10
222 0.853 0.372 0.884- 59 1.50
223 0.183 0.872 0.492- 17 1.49
224 0.211 0.990 0.392- 2 1.49
225 0.241 0.005 0.865- 6 1.48
226 0.602 0.234 0.279- 27 1.49
227 0.864 0.222 0.030- 48 1.49
228 0.500 0.189 0.806- 31 1.47
229 0.548 0.582 0.187- 34 1.48
230 0.409 0.431 0.761- 37 1.49
231 0.532 0.364 0.284- 40 1.49
232 0.587 0.011 0.392- 25 1.50
233 0.563 0.007 0.861- 29 1.48
234 0.946 0.242 0.246- 49 1.48
235 0.769 0.099 0.012- 46 1.49
236 0.738 0.910 0.616- 68 1.48
237 0.953 0.326 0.466- 7 1.48
238 0.778 0.510 0.088- 56 1.48
239 0.530 0.315 0.464- 33 1.49
240 0.832 0.366 0.446- 58 1.49
241 0.822 0.482 0.376- 58 1.49
242 0.892 0.643 0.850- 67 1.48
243 0.866 0.090 0.396- 47 1.49
244 0.674 0.735 0.483- 66 1.49
245 0.283 0.234 0.179- 158 1.10
246 0.159 0.125 0.538- 159 1.11
247 0.265 0.342 0.766- 160 1.11
248 0.121 0.531 0.915- 161 1.10
249 0.075 0.437 0.504- 162 1.11
250 0.357 0.479 0.898- 163 1.10
251 0.380 0.612 0.811- 164 1.10
252 0.046 0.859 0.974- 165 1.11
253 0.153 0.955 0.170- 166 1.10
254 0.280 0.824 0.830- 167 1.11
255 0.161 0.890 0.621- 168 1.11
256 0.505 0.992 0.521- 169 1.11
257 0.311 0.151 0.991- 170 1.10
258 0.671 0.604 0.852- 171 1.10
259 0.288 0.324 0.032- 172 1.11
260 0.446 0.858 0.954- 173 1.10
261 0.637 0.847 0.227- 174 1.10
262 0.622 0.822 0.830- 175 1.11
263 0.824 0.959 0.084- 177 1.11
264 0.586 0.136 0.552- 178 1.11
265 0.911 0.596 0.387- 179 1.11
266 0.716 0.390 0.767- 180 1.11
267 0.676 0.445 0.946- 181 1.10
268 0.999 0.907 0.237- 182 1.11
269 0.753 0.567 0.535- 183 1.11
270 0.856 0.981 0.763- 184 1.11
271 0.775 0.744 0.886- 185 1.11
272 0.295 0.137 0.158- 158 1.10
273 0.127 0.034 0.517- 159 1.11
274 0.345 0.305 0.811- 160 1.11
275 0.025 0.514 0.932- 161 1.10
276 0.151 0.374 0.509- 162 1.11
277 0.276 0.496 0.952- 163 1.11
278 0.330 0.617 0.725- 164 1.10
279 0.974 0.815 0.023- 165 1.10
280 0.141 0.864 0.210- 166 1.10
281 0.181 0.828 0.829- 167 1.10
282 0.137 0.907 0.715- 168 1.11
283 0.449 0.987 0.441- 169 1.11
284 0.286 0.072 0.044- 170 1.11
285 0.602 0.570 0.914- 171 1.11
286 0.324 0.261 0.964- 172 1.10
287 0.348 0.862 0.952- 173 1.10
288 0.628 0.937 0.185- 174 1.10
289 0.524 0.818 0.846- 175 1.11
290 0.745 0.000 0.126- 177 1.11
291 0.628 0.048 0.538- 178 1.11
292 0.819 0.610 0.354- 179 1.10
293 0.751 0.313 0.715- 180 1.10
294 0.615 0.419 0.022- 181 1.10
295 0.935 0.946 0.173- 182 1.11
296 0.663 0.605 0.544- 183 1.11
297 0.954 0.972 0.769- 184 1.11
298 0.816 0.803 0.952- 185 1.11
299 0.403 0.071 0.365- 186 1.09
300 0.347 0.036 0.291- 186 1.11
301 0.431 0.083 0.269- 186 1.09
302 0.074 0.114 0.322- 187 1.10
303 1.000 0.055 0.355- 187 1.10
304 0.982 0.152 0.334- 187 1.10
305 0.041 0.278 0.641- 188 1.10
306 0.044 0.378 0.630- 188 1.11
307 0.966 0.361 0.962- 189 1.10
308 0.010 0.357 0.871- 189 1.10
309 0.027 0.285 0.939- 189 1.10
310 0.153 0.239 0.285- 190 1.10
311 0.145 0.190 0.372- 190 1.08
312 0.098 0.279 0.359- 190 1.09
313 0.161 0.870 0.322- 191 1.10
314 0.259 0.852 0.333- 191 1.10
315 0.196 0.777 0.306- 191 1.10
316 0.158 0.901 0.984- 192 1.09
317 0.250 0.938 0.993- 192 1.10
318 0.236 0.845 0.959- 192 1.09
319 0.194 0.671 0.684- 193 1.10
320 0.209 0.717 0.595- 193 1.10
321 0.288 0.685 0.648- 193 1.10
322 0.492 0.176 0.691- 194 1.09
323 0.482 0.241 0.616- 194 1.10
324 0.457 0.269 0.709- 194 1.10
325 0.543 0.413 0.607- 195 1.10
326 0.515 0.499 0.562- 195 1.10
327 0.599 0.451 0.533- 195 1.10
328 0.432 0.235 0.405- 196 1.09
329 0.457 0.200 0.495- 196 1.10
330 0.377 0.163 0.449- 196 1.09
331 0.415 0.539 0.285- 197 1.10
332 0.440 0.491 0.200- 197 1.10
333 0.380 0.447 0.268- 197 1.10
334 0.532 0.725 0.186- 198 1.10
335 0.520 0.702 0.089- 198 1.10
336 0.613 0.708 0.129- 198 1.10
337 0.485 0.686 0.669- 199 1.10
338 0.539 0.725 0.594- 199 1.10
339 0.584 0.669 0.664- 199 1.10
340 0.817 0.947 0.484- 200 1.10
341 0.917 0.941 0.471- 200 1.10
342 0.879 0.962 0.562- 200 1.10
343 0.743 0.157 0.128- 201 1.10
344 0.816 0.174 0.193- 201 1.10
345 0.735 0.232 0.193- 201 1.10
346 0.663 0.281 0.500- 202 1.10
347 0.764 0.285 0.510- 202 1.10
348 0.723 0.245 0.427- 202 1.10
349 0.652 0.016 0.767- 203 1.10
350 0.594 0.042 0.690- 203 1.10
351 0.685 0.004 0.674- 203 1.10
352 0.664 0.182 0.028- 204 1.10
353 0.629 0.255 0.088- 204 1.10
354 0.581 0.234 0.003- 204 1.09
355 0.782 0.612 0.789- 205 1.10
356 0.817 0.664 0.711- 205 1.10
357 0.726 0.685 0.748- 205 1.10
358 0.934 0.444 0.615- 206 1.11
359 0.863 0.388 0.571- 206 1.11
360 0.861 0.700 0.136- 207 1.09
361 0.884 0.783 0.085- 207 1.10
362 0.956 0.730 0.130- 207 1.09
363 0.205 0.172 0.061- 208 1.10
364 0.153 0.238 0.005- 208 1.10
365 0.177 0.261 0.099- 208 1.10
366 0.011 0.621 0.182- 141 0.97
367 0.161 0.730 0.118- 209 1.10
368 0.243 0.739 0.175- 209 1.10
369 0.611 0.101 0.163- 210 1.10
370 0.647 0.066 0.251- 210 1.10
371 0.556 0.037 0.219- 210 1.10
372 0.547 0.924 0.003- 211 1.10
373 0.635 0.877 0.999- 211 1.09
374 0.553 0.830 0.970- 211 1.09
375 0.931 0.097 0.683- 212 1.10
376 0.916 0.195 0.666- 212 1.10
377 0.986 0.165 0.731- 212 1.10
378 0.771 0.379 0.247- 213 1.10
379 0.773 0.294 0.302- 213 1.10
380 0.708 0.368 0.325- 213 1.10
381 0.235 0.650 0.427- 214 1.10
382 0.318 0.697 0.393- 214 1.10
383 0.317 0.656 0.486- 214 1.10
384 0.973 0.658 0.624- 215 1.10
385 0.923 0.609 0.550- 215 1.10
386 0.005 0.567 0.591- 215 1.10
387 0.216 0.520 0.417- 84 0.97
388 0.179 0.524 0.726- 86 0.97
389 0.886 0.449 0.817- 144 0.97
390 0.395 0.457 0.609- 124 0.97
391 0.356 0.798 0.538- 125 0.98
392 0.228 0.432 0.153- 80 0.98
393 0.382 0.428 0.105- 109 0.98
394 0.363 0.644 0.063- 120 0.98
395 0.519 0.683 0.320- 216 1.10
396 0.595 0.719 0.376- 216 1.10
397 0.561 0.625 0.392- 216 1.10
398 0.033 0.535 0.104- 11 1.49
399 0.454 0.683 0.857- 176 1.11
400 0.469 0.627 0.937- 176 1.11
LATTYP: Found a simple cubic cell.
ALAT = 17.6900000000
Lattice vectors:
A1 = ( 17.6900000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.6900000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.6900000000)
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 : 5535.8396
direct lattice vectors reciprocal lattice vectors
17.690000000 0.000000000 0.000000000 0.056529112 0.000000000 0.000000000
0.000000000 17.690000000 0.000000000 0.000000000 0.056529112 0.000000000
0.000000000 0.000000000 17.690000000 0.000000000 0.000000000 0.056529112
length of vectors
17.690000000 17.690000000 17.690000000 0.056529112 0.056529112 0.056529112
position of ions in fractional coordinates (direct lattice)
0.051447610 0.040039430 0.989614970
0.228686920 0.062104080 0.430996280
0.069383560 0.173823490 0.096852330
0.314677230 0.163580880 0.299447570
0.042549770 0.134060540 0.460699120
0.228097080 0.071888120 0.914814770
0.026363320 0.311878010 0.503940650
0.245991680 0.211110660 0.790110150
0.100140580 0.401613450 0.968755450
0.237479720 0.296929180 0.373558240
0.086537100 0.563489210 0.044743060
0.263113240 0.546639080 0.099229890
0.134515190 0.429117560 0.384544390
0.268183250 0.370100030 0.902894710
0.262563280 0.544263590 0.821581380
0.062541360 0.727282940 0.979031780
0.185060060 0.805040080 0.441935040
0.049534240 0.892247440 0.105636440
0.226326400 0.853536040 0.099865070
0.024505040 0.742987370 0.491237230
0.223712700 0.710526110 0.881538750
0.035937330 0.852655700 0.640416000
0.232284760 0.802916670 0.703885490
0.415082980 0.062583570 0.020999240
0.553149850 0.077674460 0.431261770
0.418550760 0.197600480 0.145235890
0.552201850 0.166684220 0.271410840
0.378223690 0.033836560 0.545850810
0.578637430 0.059008890 0.924436750
0.359289910 0.187823720 0.647576070
0.578410450 0.206914580 0.827869640
0.420614500 0.341345360 0.020973320
0.489575220 0.387589730 0.479401670
0.612163520 0.569291890 0.239260010
0.349550630 0.286152800 0.505972900
0.563137130 0.375668280 0.900422790
0.413117870 0.507817220 0.727697550
0.580479990 0.526823830 0.785404630
0.389068310 0.732006460 0.970692550
0.512925010 0.442273380 0.309116500
0.395980910 0.888155480 0.077431670
0.557231100 0.836993010 0.111376020
0.578916050 0.699502040 0.890355740
0.395973200 0.868259070 0.637103920
0.557622930 0.798431340 0.709981230
0.748999590 0.019803610 0.993416090
0.874883110 0.074523440 0.478559410
0.823147060 0.265611050 0.088952090
0.962324200 0.292103050 0.180368150
0.715820540 0.155883950 0.533968260
0.897031280 0.012644840 0.885350640
0.694770300 0.137440550 0.712968640
0.860135050 0.157193540 0.787751760
0.698276500 0.312612180 0.985699020
0.983668760 0.426673990 0.282204130
0.761826850 0.578505990 0.133090340
0.907762790 0.591110340 0.250222230
0.836510880 0.399297540 0.369263840
0.804712750 0.315131530 0.843647260
0.723592500 0.568361890 0.670627890
0.831001650 0.428897040 0.703767390
0.729299060 0.719236590 0.010490390
0.879321430 0.729330860 0.381404650
0.731995730 0.866949630 0.126251140
0.884662490 0.818792500 0.212227350
0.745888500 0.711432020 0.521137820
0.900395730 0.716841010 0.888101750
0.736985110 0.836363020 0.654848530
0.892783040 0.850529650 0.759986000
0.052324620 0.974646090 0.055851430
0.251421460 0.122545650 0.361351780
0.029440630 0.120721030 0.030755560
0.307975350 0.254723160 0.327120560
0.961337660 0.105899400 0.503021220
0.234748560 0.148774650 0.860273610
0.052747910 0.223830380 0.485030460
0.304324280 0.178952180 0.722676460
0.138503270 0.055603960 0.950612490
0.980944980 0.015207470 0.931282420
0.272776060 0.461986350 0.140181640
0.172728490 0.553912690 0.080584420
0.211179490 0.384627850 0.350501390
0.065271780 0.440357020 0.323290250
0.163611310 0.516536120 0.400958320
0.217491500 0.621888300 0.852185530
0.202110680 0.496995860 0.767547180
0.177675470 0.371004610 0.926683170
0.066880550 0.654386780 0.037236860
0.315329570 0.878888080 0.123591870
0.103955590 0.759834290 0.447390380
0.954757860 0.755796320 0.430954560
0.027574270 0.654349660 0.518104230
0.020220490 0.796821410 0.566881450
0.316064260 0.848965060 0.684730110
0.143820350 0.726287270 0.930997020
0.985948140 0.712870800 0.926360310
0.405567640 0.978319920 0.055575180
0.535298100 0.140521110 0.361552360
0.430571180 0.122692270 0.090732970
0.481076330 0.197316080 0.215853810
0.302276350 0.041235790 0.488699610
0.384347710 0.955429470 0.600148830
0.599362600 0.144438340 0.893819460
0.368365080 0.105258280 0.605020000
0.579205440 0.295243060 0.855629930
0.637397100 0.197223450 0.756930680
0.496553740 0.063414490 0.971525620
0.432646740 0.271721440 0.086896830
0.422181620 0.422122710 0.067691430
0.589493100 0.494779940 0.291510840
0.689321310 0.560517610 0.188670480
0.628061110 0.641739140 0.295500870
0.402085180 0.365252680 0.510150270
0.269490340 0.303505900 0.461296800
0.323731150 0.253390310 0.589797950
0.566084390 0.443993920 0.833603650
0.645752060 0.532586770 0.716186890
0.500021500 0.539440520 0.741247640
0.485116690 0.356165770 0.952485640
0.388034960 0.692372550 0.055190480
0.468494960 0.866484510 0.131363580
0.491273160 0.437475990 0.400398210
0.257100120 0.755384920 0.477112180
0.389220870 0.503549210 0.637468540
0.402573930 0.807460820 0.566693860
0.647710010 0.827189790 0.685950890
0.478958720 0.855150740 0.685847490
0.304583980 0.713643490 0.929956680
0.002111130 0.370267840 0.210560240
0.015240060 0.245714700 0.120541510
0.884672160 0.316656050 0.137113690
0.798671630 0.113648310 0.518171900
0.884778650 0.099523280 0.855980590
0.709827050 0.168900370 0.627010980
0.858149940 0.242320260 0.824317470
0.774883390 0.133946240 0.758892410
0.819014650 0.991165620 0.934885330
0.658050280 0.026274810 0.964370070
0.766878360 0.327371100 0.047804000
0.941002840 0.503449050 0.253983530
0.981015320 0.641766090 0.223410490
0.836005340 0.593274870 0.188805260
0.924640850 0.384699380 0.339661340
0.885039350 0.472606990 0.767268790
0.779938570 0.494483790 0.660542580
0.738272320 0.289724970 0.903934380
0.742082170 0.646254010 0.070119860
0.877327030 0.787801340 0.304791750
0.728114960 0.794276180 0.066375300
0.799244610 0.854755990 0.191737900
0.811036410 0.724827510 0.451177230
0.902105210 0.785605420 0.824835040
0.759456030 0.769958560 0.593374040
0.966307510 0.836881350 0.702008620
0.807745730 0.838767360 0.718152940
0.648227570 0.713184830 0.958999160
0.937614300 0.328247490 0.641989610
0.318969390 0.184405650 0.191301890
0.139602320 0.089379500 0.490338300
0.283223500 0.308768000 0.816051790
0.081576350 0.507004410 0.956228580
0.099080670 0.386372770 0.475722940
0.294259440 0.474864440 0.896448190
0.347848400 0.578202520 0.769977780
0.036250800 0.821459530 0.023394920
0.144841460 0.894755290 0.155924330
0.228940220 0.792279090 0.811597380
0.141955040 0.860262820 0.673051460
0.468537060 0.027671080 0.484138900
0.310361580 0.089068230 0.988652050
0.608882340 0.599563620 0.858862660
0.324413620 0.321308410 0.980873260
0.395809880 0.837052590 0.983544620
0.636002600 0.876739560 0.172183940
0.571233960 0.786479780 0.819425190
0.472409790 0.685778180 0.916785740
0.761114460 0.960364360 0.080754920
0.622080990 0.104688480 0.511109050
0.878215500 0.628344560 0.345229610
0.768307700 0.358562890 0.753930620
0.640156330 0.398818970 0.968818850
0.966752110 0.892900130 0.185479460
0.721462530 0.610570560 0.565688420
0.900966350 0.952099710 0.795795770
0.807789010 0.742181000 0.939203330
0.383594000 0.083476910 0.308002060
0.023656960 0.112873700 0.358385290
0.013351160 0.325819230 0.611645100
0.018704650 0.345957260 0.931955880
0.149682170 0.246151070 0.347220340
0.202635990 0.827959610 0.341316500
0.215824050 0.886601110 0.999528690
0.231149220 0.710454730 0.652586700
0.456353970 0.221458630 0.668691140
0.540383580 0.443150230 0.552477110
0.408892580 0.214540330 0.458948960
0.429324700 0.483330110 0.260712010
0.555939180 0.733172270 0.128967410
0.540156970 0.711232520 0.654134350
0.871912870 0.971828570 0.500939320
0.774004660 0.201339620 0.156877240
0.716631200 0.250364280 0.488590990
0.652460500 0.041501200 0.710744940
0.637082040 0.238343220 0.028873760
0.765635910 0.639039380 0.736040940
0.895395840 0.395094990 0.624111960
0.897933170 0.748871420 0.135254450
0.159437490 0.214531890 0.062038660
0.219601660 0.749721360 0.118235710
0.595840790 0.084917230 0.221585080
0.575202440 0.869676530 0.011884640
0.929380280 0.152815040 0.709610920
0.765824690 0.355788180 0.304592640
0.282716970 0.685939750 0.443630000
0.979518860 0.621004000 0.573458190
0.572748350 0.668139110 0.348158000
0.080371350 0.125855110 0.165519020
0.023479630 0.931552130 0.613140060
0.169881450 0.218393950 0.755031380
0.110122180 0.387683330 0.051885870
0.252616130 0.716464210 0.077793890
0.853282930 0.371792770 0.883912200
0.183120120 0.872369710 0.492302440
0.211200050 0.989537040 0.392275200
0.240669550 0.005186280 0.865498640
0.602407060 0.233686230 0.278634980
0.863773070 0.221516040 0.029771590
0.500142150 0.189021240 0.805919070
0.547944410 0.582477890 0.187378740
0.408553230 0.430501370 0.761291300
0.532241650 0.364359430 0.283927530
0.587445150 0.011268390 0.391535010
0.563035480 0.006841040 0.861080780
0.945941040 0.242173840 0.245685130
0.768876930 0.099305720 0.012192640
0.738407750 0.910414910 0.616154050
0.952584010 0.325684000 0.466498370
0.777654020 0.510032180 0.088195670
0.529646360 0.315014890 0.464220220
0.831865190 0.366411520 0.446457740
0.822052190 0.482107760 0.375946360
0.892157730 0.642546190 0.850110590
0.865987860 0.090080330 0.396082370
0.674411120 0.734596900 0.483198780
0.283379200 0.233992260 0.179182900
0.159446770 0.124987750 0.537740290
0.264878570 0.341737340 0.766028440
0.120907730 0.531474410 0.914501930
0.074898720 0.437031030 0.503815330
0.356524350 0.479284690 0.898482320
0.379939750 0.612084230 0.811254740
0.046224960 0.859132540 0.974396670
0.153042350 0.954904560 0.170385830
0.279580350 0.823593820 0.830494190
0.161330850 0.890230020 0.621297080
0.504735150 0.991733180 0.520705690
0.310665460 0.151491850 0.990769380
0.670823190 0.603827990 0.852244610
0.288354150 0.323799210 0.031940210
0.446424560 0.857642890 0.953960620
0.636797510 0.847090380 0.227065640
0.621635100 0.821838920 0.829991700
0.823628820 0.959399030 0.084146200
0.585972200 0.135701770 0.551996410
0.911158200 0.595961770 0.387371750
0.716078400 0.390088520 0.767378680
0.675830000 0.444639030 0.946463210
0.999117510 0.907077860 0.237059110
0.753074090 0.566526360 0.534500210
0.856310740 0.981223070 0.762822580
0.774919830 0.744081530 0.885727490
0.295021830 0.137110530 0.158436440
0.127499830 0.033679980 0.516537630
0.345498400 0.304932300 0.810812430
0.024602740 0.513655380 0.931607710
0.150533930 0.373819550 0.509128290
0.275748890 0.496469830 0.952297990
0.330282300 0.616940880 0.724574070
0.974193160 0.814912790 0.022968270
0.140718300 0.863626690 0.209583420
0.181058520 0.828374320 0.828947080
0.136913100 0.906850230 0.714825360
0.449240280 0.986731670 0.440722660
0.286375780 0.072303840 0.044175910
0.601748780 0.570296830 0.913756570
0.323684540 0.261075730 0.964491410
0.348417840 0.861927380 0.951795250
0.627612270 0.937171820 0.184613660
0.524268720 0.818113750 0.845955830
0.744780120 0.000113420 0.126496770
0.627548770 0.047997380 0.537506070
0.819170760 0.610130740 0.353845650
0.750835730 0.313479280 0.714573690
0.615234060 0.418543950 0.022371120
0.935369050 0.945615650 0.172699700
0.663060790 0.605265190 0.543678610
0.954096080 0.972074450 0.769423040
0.815906710 0.803043900 0.951663070
0.402573110 0.071254720 0.365380810
0.346531040 0.036178640 0.290542960
0.431281600 0.083492470 0.268955340
0.074153970 0.114050510 0.322499840
0.999653700 0.055480110 0.355003640
0.981614100 0.151604850 0.333976630
0.041001460 0.278149550 0.640885230
0.044034810 0.377526810 0.629531130
0.966357790 0.361490060 0.961750130
0.010404850 0.356671830 0.871211140
0.027038030 0.284831880 0.939452900
0.152916750 0.239026540 0.285301480
0.144812490 0.190253750 0.371788660
0.098346830 0.278577240 0.359082560
0.161325130 0.870192520 0.322180650
0.259451650 0.851642270 0.332647500
0.196449050 0.777342610 0.305708010
0.157818870 0.901466380 0.984324420
0.250315800 0.937862010 0.992714210
0.235935980 0.844945050 0.958562720
0.193772400 0.671412940 0.683521490
0.209248520 0.716720310 0.594938360
0.287572830 0.684905770 0.648229370
0.492389530 0.176468260 0.691109900
0.482227410 0.241445900 0.615730630
0.457046150 0.269016670 0.708631550
0.543018620 0.413476500 0.607069500
0.515412680 0.499217310 0.562052720
0.598942550 0.451323830 0.532914800
0.431615030 0.234515850 0.404994790
0.457285630 0.200062040 0.495040630
0.376863940 0.162534310 0.448917410
0.415151050 0.539012740 0.284652100
0.440270580 0.490770560 0.200028080
0.379675910 0.446548860 0.267688450
0.531990280 0.724744640 0.185801190
0.519774670 0.702076290 0.089381370
0.612820990 0.708473080 0.128708000
0.485299700 0.685943510 0.668544350
0.538708370 0.725402970 0.593609860
0.584093590 0.668534330 0.663992030
0.817482860 0.947032210 0.483947370
0.917262840 0.941146770 0.471429900
0.879278640 0.962068530 0.561924680
0.742512180 0.156628600 0.127637200
0.816321080 0.173777100 0.193351420
0.734516940 0.232397630 0.193450260
0.663446420 0.280535690 0.500008480
0.763749920 0.284795770 0.509795620
0.722572140 0.245192300 0.426927100
0.651872050 0.015739040 0.767268030
0.593917060 0.042466620 0.689787710
0.685280560 0.004102370 0.673530350
0.663611900 0.182295850 0.027624580
0.628526830 0.254803560 0.088318420
0.581308850 0.233538040 0.002570010
0.782291500 0.612082420 0.789446660
0.816536560 0.663970550 0.710628420
0.726084450 0.685404770 0.748346650
0.934081290 0.443690510 0.614939550
0.863478520 0.387973590 0.570744370
0.860575690 0.700062310 0.135856560
0.883665600 0.782809410 0.084979060
0.956448050 0.729949630 0.130194110
0.204532250 0.172014600 0.061125420
0.153242130 0.237524760 0.004655390
0.177362920 0.260887490 0.099352460
0.010714430 0.620700990 0.182126660
0.160903950 0.729578360 0.117802670
0.243271650 0.738939040 0.174847930
0.610515060 0.100651130 0.163261740
0.647133090 0.065644010 0.250991460
0.555887850 0.037291720 0.218999290
0.546992470 0.924339410 0.003284450
0.635253360 0.877079940 0.999123950
0.552714290 0.829734150 0.970386750
0.930578290 0.096719620 0.682895450
0.915926490 0.195005150 0.666063320
0.986430100 0.165169720 0.731164190
0.771187900 0.378654990 0.247036090
0.772910690 0.294138980 0.301880700
0.708255610 0.368050160 0.324764670
0.234656220 0.649794520 0.427395210
0.317698110 0.697496240 0.393368320
0.317370510 0.656013050 0.485680110
0.972976010 0.657510590 0.623576940
0.922981450 0.608821080 0.550033800
0.005312130 0.567320740 0.591348280
0.215962130 0.519575070 0.417150820
0.178678600 0.524127840 0.725968740
0.886051580 0.449413810 0.817231070
0.395289800 0.456541540 0.609435630
0.355819410 0.798292710 0.538448510
0.227750600 0.432471920 0.152642970
0.381841020 0.427508300 0.105150290
0.363012050 0.643528530 0.062978530
0.519207260 0.682905900 0.319602880
0.595221230 0.719133260 0.375536230
0.561041570 0.625402300 0.392036690
0.033361750 0.535249190 0.103773150
0.453916550 0.682837300 0.856818920
0.469118230 0.626626890 0.937051560
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
----------------------------------------------------------------------------------------
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)
0.056529112 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.056529112 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.056529112 0.000000000 0.000000000 1.000000000
Length of vectors
0.056529112 0.056529112 0.056529112
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= 4878
number of dos NEDOS = 301 number of ions NIONS = 400
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4602
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 69 88 59 184
NGX,Y,Z is equivalent to a cutoff of 8.46, 8.46, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.92, 16.92, 16.92 a.u.
SYSTEM = Optical Spectra, GW, quasiparticle shift
POSCAR = Optical Spectra, GW, quasiparticle shift
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 28.85 28.85 28.85*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = 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= -0.715E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1224.0000 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 = 0.51E-12 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.84 93.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.989937 1.870709 13.333368 0.979975
Thomas-Fermi vector in A = 2.121571
Write flags
LWAVE = T 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 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 4266
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5535.84
direct lattice vectors reciprocal lattice vectors
17.690000000 0.000000000 0.000000000 0.056529112 0.000000000 0.000000000
0.000000000 17.690000000 0.000000000 0.000000000 0.056529112 0.000000000
0.000000000 0.000000000 17.690000000 0.000000000 0.000000000 0.056529112
length of vectors
17.690000000 17.690000000 17.690000000 0.056529112 0.056529112 0.056529112
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)
0.05144761 0.04003943 0.98961497
0.22868692 0.06210408 0.43099628
0.06938356 0.17382349 0.09685233
0.31467723 0.16358088 0.29944757
0.04254977 0.13406054 0.46069912
0.22809708 0.07188812 0.91481477
0.02636332 0.31187801 0.50394065
0.24599168 0.21111066 0.79011015
0.10014058 0.40161345 0.96875545
0.23747972 0.29692918 0.37355824
0.08653710 0.56348921 0.04474306
0.26311324 0.54663908 0.09922989
0.13451519 0.42911756 0.38454439
0.26818325 0.37010003 0.90289471
0.26256328 0.54426359 0.82158138
0.06254136 0.72728294 0.97903178
0.18506006 0.80504008 0.44193504
0.04953424 0.89224744 0.10563644
0.22632640 0.85353604 0.09986507
0.02450504 0.74298737 0.49123723
0.22371270 0.71052611 0.88153875
0.03593733 0.85265570 0.64041600
0.23228476 0.80291667 0.70388549
0.41508298 0.06258357 0.02099924
0.55314985 0.07767446 0.43126177
0.41855076 0.19760048 0.14523589
0.55220185 0.16668422 0.27141084
0.37822369 0.03383656 0.54585081
0.57863743 0.05900889 0.92443675
0.35928991 0.18782372 0.64757607
0.57841045 0.20691458 0.82786964
0.42061450 0.34134536 0.02097332
0.48957522 0.38758973 0.47940167
0.61216352 0.56929189 0.23926001
0.34955063 0.28615280 0.50597290
0.56313713 0.37566828 0.90042279
0.41311787 0.50781722 0.72769755
0.58047999 0.52682383 0.78540463
0.38906831 0.73200646 0.97069255
0.51292501 0.44227338 0.30911650
0.39598091 0.88815548 0.07743167
0.55723110 0.83699301 0.11137602
0.57891605 0.69950204 0.89035574
0.39597320 0.86825907 0.63710392
0.55762293 0.79843134 0.70998123
0.74899959 0.01980361 0.99341609
0.87488311 0.07452344 0.47855941
0.82314706 0.26561105 0.08895209
0.96232420 0.29210305 0.18036815
0.71582054 0.15588395 0.53396826
0.89703128 0.01264484 0.88535064
0.69477030 0.13744055 0.71296864
0.86013505 0.15719354 0.78775176
0.69827650 0.31261218 0.98569902
0.98366876 0.42667399 0.28220413
0.76182685 0.57850599 0.13309034
0.90776279 0.59111034 0.25022223
0.83651088 0.39929754 0.36926384
0.80471275 0.31513153 0.84364726
0.72359250 0.56836189 0.67062789
0.83100165 0.42889704 0.70376739
0.72929906 0.71923659 0.01049039
0.87932143 0.72933086 0.38140465
0.73199573 0.86694963 0.12625114
0.88466249 0.81879250 0.21222735
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position of ions in cartesian coordinates (Angst):
0.91010822 0.70829752 17.50628882
4.04547161 1.09862118 7.62432419
1.22739518 3.07493754 1.71331772
5.56664020 2.89374577 5.29722751
0.75270543 2.37153095 8.14976743
4.03503735 1.27170084 16.18307328
0.46636713 5.51712200 8.91471010
4.35159282 3.73454758 13.97704855
1.77148686 7.10454193 17.13728391
4.20101625 5.25267719 6.60824527
1.53084130 9.96812412 0.79150473
4.65447322 9.67004533 1.75537675
2.37957371 7.59108964 6.80259026
4.74416169 6.54706953 15.97220742
4.64474442 9.62802291 14.53377461
1.10635666 12.86563521 17.31907219
3.27371246 14.24115902 7.81783086
0.87626071 15.78385721 1.86870862
4.00371402 15.09905255 1.76661309
0.43349416 13.14344658 8.68998660
3.95747766 12.56920689 15.59442049
0.63573137 15.08347933 11.32895904
4.10911740 14.20359589 12.45173432
7.34281792 1.10710335 0.37147656
9.78522085 1.37406120 7.62902071
7.40416294 3.49555249 2.56922289
9.76845073 2.94864385 4.80125776
6.69077708 0.59856875 9.65610083
10.23609614 1.04386726 16.35328611
6.35583851 3.32260161 11.45562068
10.23208086 3.66031892 14.64501393
7.44067050 6.03839942 0.37101803
8.66058564 6.85646232 8.48061554
10.82917267 10.07077353 4.23250958
6.18355064 5.06204303 8.95066060
9.96189583 6.64557187 15.92847916
7.30805512 8.98328662 12.87296966
10.26869102 9.31951355 13.89380790
6.88261840 12.94919428 17.17155121
9.07364343 7.82381609 5.46827089
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9.85741816 14.80640635 1.97024179
10.24102492 12.37419109 15.75039304
7.00476591 15.35950295 11.27036834
9.86434963 14.12425040 12.55956796
13.24980275 0.35032586 17.57353063
15.47668222 1.31831965 8.46571596
14.56147149 4.69865947 1.57356247
17.02351510 5.16730295 3.19071257
12.66286535 2.75758708 9.44589852
15.86848334 0.22368722 15.66185282
12.29048661 2.43132333 12.61241524
15.21578903 2.78075372 13.93532863
12.35251128 5.53010946 17.43701566
17.40110036 7.54786288 4.99219106
13.47671698 10.23377096 2.35436811
16.05832376 10.45674191 4.42643125
14.79787747 7.06357348 6.53227733
14.23536855 5.57467677 14.92412003
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12.90130037 12.72329528 0.18557500
15.55519610 12.90186291 6.74704826
12.94900446 15.33633895 2.23338267
15.64967945 14.48443933 3.75430182
13.19476756 12.58523243 9.21892804
15.92800046 12.68091747 15.71051996
13.03726660 14.79526182 11.58427050
15.79333198 15.04586951 13.44415234
0.92562253 17.24148933 0.98801180
4.44764563 2.16783255 6.39231299
0.52080474 2.13555502 0.54406586
5.44808394 4.50605270 5.78676271
17.00606321 1.87336039 8.89844538
4.15270203 2.63182356 15.21824016
0.93311053 3.95955942 8.58018884
5.38349651 3.16566406 12.78414658
2.45012285 0.98363405 16.81633495
17.35291670 0.26902014 16.47438601
4.82540850 8.17253853 2.47981321
3.05556699 9.79871549 1.42553839
3.73576518 6.80406667 6.20036959
1.15465779 7.78991568 5.71900452
2.89428407 9.13752396 7.09295268
3.84742464 11.00120403 15.07516203
3.57533793 8.79185676 13.57790961
3.14307906 6.56307155 16.39302528
1.18311693 11.57610214 0.65872005
5.57818009 15.54753014 2.18634018
1.83897439 13.44146859 7.91433582
16.88966654 13.37003690 7.62358617
0.48778884 11.57544549 9.16526383
0.35770047 14.09577074 10.02813285
5.59117676 15.01819191 12.11287565
2.54418199 12.84802181 16.46933728
17.44142260 12.61068445 16.38731388
7.17449155 17.30647938 0.98312493
9.46942339 2.48581844 6.39586125
7.61680417 2.17042626 1.60506624
8.51024028 3.49052146 3.81845390
5.34726863 0.72946113 8.64509610
6.79911099 16.90154732 10.61663280
10.60272439 2.55511423 15.81166625
6.51637827 1.86201897 10.70280380
10.24614423 5.22284973 15.13609346
11.27555470 3.48888283 13.39010373
8.78403566 1.12180233 17.18628822
7.65352083 4.80675227 1.53720492
7.46839286 7.46735074 1.19746140
10.42813294 8.75265714 5.15682676
12.19409397 9.91555652 3.33758079
11.11040104 11.35236539 5.22741039
7.11288683 6.46131991 9.02455828
4.76728411 5.36901937 8.16034039
5.72680404 4.48247458 10.43352574
10.01403286 7.85425244 14.74644857
11.42335394 9.42145996 12.66934608
8.84538034 9.54270280 13.11267075
8.58171425 6.30057247 16.84947097
6.86433844 12.24807041 0.97631959
8.28767584 15.32811098 2.32382173
8.69062220 7.73895026 7.08304433
4.54810112 13.36275923 8.44011446
6.88531719 8.90778552 11.27681847
7.12153282 14.28398191 10.02481438
11.45799008 14.63298739 12.13447124
8.47277976 15.12761659 12.13264210
5.38809061 12.62435334 16.45093367
0.03734589 6.55003809 3.72481065
0.26959666 4.34669304 2.13237931
15.64985051 5.60164552 2.42554118
14.12850113 2.01043860 9.16646091
15.65173432 1.76056682 15.14229664
12.55684051 2.98784755 11.09182424
15.18067244 4.28664540 14.58217604
13.70768717 2.36950899 13.42480673
14.48836916 17.53371982 16.53812149
11.64090945 0.46480139 17.05970654
13.56607819 5.79119476 0.84565276
16.64634024 8.90601369 4.49296865
17.35416101 11.35284213 3.95213157
14.78893446 10.49503245 3.33996505
16.35689664 6.80533203 6.00860910
15.65634610 8.36041765 13.57298490
13.79711330 8.74741825 11.68499824
13.06003734 5.12523472 15.99059918
13.12743359 11.43223344 1.24042032
15.51991516 13.93620570 5.39176606
12.88035364 14.05074562 1.17417906
14.13863715 15.12063346 3.39184345
14.34723409 12.82219865 7.98132520
15.95824116 13.89735988 14.59133186
13.43477717 13.62056693 10.49678677
17.09397985 14.80443108 12.41853249
14.28902196 14.83779460 12.70412551
11.46714571 12.61623964 16.96469514
16.58639697 5.80669810 11.35679620
5.64256851 3.26213595 3.38413043
2.46956504 1.58112335 8.67408453
5.01022371 5.46210592 14.43595617
1.44308563 8.96890801 16.91568358
1.75273705 6.83493430 8.41553881
5.20544949 8.40035194 15.85816848
6.15343820 10.22840258 13.62090693
0.64127665 14.53161909 0.41385613
2.56224543 15.82822108 2.75830140
4.04995249 14.01541710 14.35715765
2.51118466 15.21804929 11.90628033
8.28842059 0.48950141 8.56441714
5.49029635 1.57561699 17.48925476
10.77112859 10.60628044 15.19328046
5.73887694 5.68394577 17.35164797
7.00187678 14.80746032 17.39890433
11.25088599 15.50952282 3.04593390
10.10512875 13.91282731 14.49563161
8.35692919 12.13141600 16.21793974
13.46411480 16.98884553 1.42855453
11.00461271 1.85193921 9.04151909
15.53563220 11.11541527 6.10711180
13.59136321 6.34297752 13.33703267
11.32436548 7.05510758 17.13840546
17.10184483 15.79540330 3.28113165
12.76267216 10.80099321 10.00702815
15.93809473 16.84264387 14.07762717
14.28978759 13.12918189 16.61450691
6.78577786 1.47670654 5.44855644
0.41849162 1.99673575 6.33983578
0.23618202 5.76374218 10.82000182
0.33088526 6.11998393 16.48629952
2.64787759 4.35441243 6.14232781
3.58463066 14.64660550 6.03788888
3.81792744 15.68397364 17.68166253
4.08902970 12.56794417 11.54425872
8.07290173 3.91760316 11.82914627
9.55938553 7.83932757 9.77332008
7.23330974 3.79521844 8.11880710
7.59475394 8.55010965 4.61199546
9.83456409 12.96981746 2.28143348
9.55537680 12.58170328 11.57163665
15.42413867 17.19164740 8.86161657
13.69214244 3.56169788 2.77515838
12.67720593 4.42894411 8.64317461
11.54202624 0.73415623 12.57307799
11.26998129 4.21629156 0.51077681
13.54409925 11.30460663 13.02056423
15.83955241 6.98923037 11.04054057
15.88443778 13.24753542 2.39265122
2.82044920 3.79506913 1.09746390
3.88475337 13.26257086 2.09158971
10.54042358 1.50218580 3.91984007
10.17533116 15.38457782 0.21023928
16.44073715 2.70329806 12.55301717
13.54743877 6.29389290 5.38824380
5.00126320 12.13427418 7.84781470
17.32768863 10.98556076 10.14447538
10.13191831 11.81938086 6.15891502
1.42176918 2.22637690 2.92803146
0.41535465 16.47915718 10.84644766
3.00520285 3.86338898 13.35650511
1.94806136 6.85811811 0.91786104
4.46877934 12.67425187 1.37617391
15.09457503 6.57701410 15.63640682
3.23939492 15.43222017 8.70883016
3.73612888 17.50491024 6.93934829
4.25744434 0.09174529 15.31067094
10.65658089 4.13390941 4.92905280
15.28014561 3.91861875 0.52665943
8.84751463 3.34378574 14.25670835
9.69313661 10.30403387 3.31472991
7.22730664 7.61556924 13.46724310
9.41535479 6.44551832 5.02267801
10.39190470 0.19933782 6.92625433
9.96009764 0.12101800 15.23251900
16.73369700 4.28405523 4.34616995
13.60143289 1.75671819 0.21568780
13.06243310 16.10523976 10.89976514
16.85121114 5.76134996 8.25235617
13.75669961 9.02246926 1.56018140
9.36944411 5.57261340 8.21205569
14.71569521 6.48181979 7.89783742
14.54210324 8.52848627 6.65049111
15.78227024 11.36664210 15.03845634
15.31932524 1.59352104 7.00669713
11.93033271 12.99501916 8.54778642
5.01297805 4.13932308 3.16974550
2.82061336 2.21103330 9.51262573
4.68570190 6.04533354 13.55104310
2.13885774 9.40178231 16.17753914
1.32495836 7.73107892 8.91249319
6.30691575 8.47854617 15.89415224
6.72113418 10.82777003 14.35109635
0.81771954 15.19805463 17.23707709
2.70731917 16.89226167 3.01412533
4.94577639 14.56937468 14.69144222
2.85394274 15.74816905 10.99074535
8.92876480 17.54375995 9.21128366
5.49567199 2.67989083 17.52671033
11.86686223 10.68171714 15.07620715
5.10098491 5.72800802 0.56502231
7.89725047 15.17170272 16.87556337
11.26494795 14.98502882 4.01679117
10.99672492 14.53833049 14.68255317
14.56999383 16.97176884 1.48854628
10.36584822 2.40056431 9.76481649
16.11838856 10.54256371 6.85260626
12.66742690 6.90066592 13.57492885
11.95543270 7.86566444 16.74293418
17.67438875 16.04620734 4.19357566
13.32188065 10.02185131 9.45530871
15.14813699 17.35783611 13.49433144
13.70833179 13.16280227 15.66851930
5.21893617 2.42548528 2.80274062
2.25547199 0.59579885 9.13755067
6.11186670 5.39425239 14.34327189
0.43522247 9.08656367 16.48014039
2.66294522 6.61286784 9.00647945
4.87799786 8.78255129 16.84615144
5.84269389 10.91368417 12.81771530
17.23347700 14.41580726 0.40630870
2.48930673 15.27755615 3.70753070
3.20292522 14.65394172 14.66407385
2.42199274 16.04218057 12.64526062
7.94706055 17.45528324 7.79638386
5.06598755 1.27905493 0.78147185
10.64493592 10.08855092 16.16435372
5.72597951 4.61842966 17.06185304
6.16351159 15.24749535 16.83725797
11.10246106 16.57856950 3.26581565
9.27431366 14.47243224 14.96495863
13.17516032 0.00200640 2.23772786
11.10133774 0.84907365 9.50848238
14.49113074 10.79321279 6.25952955
13.28228406 5.54544846 12.64080858
10.88349052 7.40404248 0.39574511
16.54667849 16.72794085 3.05505769
11.72954538 10.70714121 9.61767461
16.87795966 17.19599702 13.61109358
14.43338970 14.20584659 16.83491971
7.12151832 1.26049600 6.46358653
6.13013410 0.64000014 5.13970496
7.62937150 1.47698179 4.75781996
1.31178373 2.01755352 5.70502217
17.68387395 0.98144315 6.28001439
17.36475343 2.68188980 5.90804658
0.72531583 4.92046554 11.33725972
0.77897579 6.67844927 11.13640569
17.09486931 6.39475916 17.01335980
0.18406180 6.30952467 15.41172507
0.47830275 5.03867596 16.61892180
2.70509731 4.22837949 5.04698318
2.56173295 3.36558884 6.57694140
1.73975542 4.92803138 6.35217049
2.85384155 15.39370568 5.69937570
4.58969969 15.06555176 5.88453428
3.47518369 13.75119077 5.40797470
2.79181581 15.94694026 17.41269899
4.42808650 16.59077896 17.56111437
4.17370749 14.94707793 16.95697452
3.42783376 11.87729491 12.09149516
3.70160632 12.67878228 10.52445959
5.08716336 12.11598307 11.46717756
8.71037079 3.12172352 12.22573413
8.53060288 4.27117797 10.89227484
8.08514639 4.75890489 12.53569212
9.60599939 7.31439929 10.73905946
9.11765031 8.83115421 9.94271262
10.59529371 7.98391855 9.42726281
7.63526988 4.14858539 7.16435784
8.08938279 3.53909749 8.75726874
6.66672310 2.87523194 7.94134898
7.34402207 9.53513537 5.03549565
7.78838656 8.68173121 3.53849674
6.71646685 7.89944933 4.73540868
9.41090805 12.82073268 3.28682305
9.19481391 12.41972957 1.58115644
10.84080331 12.53288879 2.27684452
8.58495169 12.13434069 11.82654955
9.52975107 12.83237854 10.50095842
10.33261561 11.82637230 11.74601901
14.46127179 16.75299979 8.56102898
16.22637964 16.64888636 8.33959493
15.55443914 17.01899230 9.94044759
13.13504046 2.77075993 2.25790207
14.44071991 3.07411690 3.42038662
12.99360467 4.11111407 3.42213510
11.73636717 4.96267636 8.84515001
13.51073608 5.03803717 9.01828452
12.78230116 4.33745179 7.55234040
11.53161656 0.27842362 13.57297145
10.50639279 0.75123451 12.20234459
12.12261311 0.07257093 11.91475189
11.73929451 3.22481359 0.48867882
11.11863962 4.50747498 1.56235285
10.28335356 4.13128793 0.04546348
13.83873663 10.82773801 13.96531142
14.44453175 11.74563903 12.57101675
12.84443392 12.12481038 13.23825224
16.52389802 7.84888512 10.87828064
15.27493502 6.86325281 10.09646791
15.22358396 12.38410226 2.40330255
15.63204446 13.84789846 1.50327957
16.91956600 12.91280895 2.30313381
3.61817550 3.04293827 1.08130868
2.71085328 4.20181300 0.08235385
3.13755005 4.61509970 1.75754502
0.18953827 10.98020051 3.22182062
2.84639088 12.90624119 2.08392923
4.30347549 13.07183162 3.09305988
10.80001141 1.78051849 2.88810018
11.44778436 1.16124254 4.44003893
9.83365607 0.65969053 3.87409744
9.67629679 16.35156416 0.05810192
11.23763194 15.51554414 17.67450268
9.77751579 14.67799711 17.16614161
16.46192995 1.71097008 12.08042051
16.20273961 3.44964110 11.78266013
17.44994847 2.92185235 12.93429452
13.64231395 6.69840677 4.37006843
13.67279011 5.20331856 5.34026958
12.52904174 6.51080733 5.74508701
4.15106853 11.49486506 7.56062126
5.62007957 12.33870849 6.95868558
5.61428432 11.60487085 8.59168115
17.21194562 11.63136234 11.03107607
16.32754185 10.77004491 9.73009792
0.09397158 10.03590389 10.46095107
3.82037008 9.19128299 7.37939801
3.16082443 9.27182149 12.84238701
15.67425245 7.95013030 14.45681763
6.99267656 8.07621984 10.78091629
6.29444536 14.12179804 9.52515414
4.02890811 7.65042826 2.70025414
6.75476764 7.56262183 1.86010863
6.42168316 11.38401970 1.11409020
9.18477643 12.08060537 5.65377495
10.52946356 12.72146737 6.64323591
9.92482537 11.06336669 6.93512905
0.59016936 9.46855817 1.83574702
8.02978377 12.07939184 15.15712669
8.29870149 11.08502968 16.57644210
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50201
maximum and minimum number of plane-waves per node : 50201 50201
maximum number of plane-waves: 50201
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 1944593. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 334144. kBytes
fftplans : 68855. kBytes
grid : 170467. kBytes
one-center: 614. kBytes
wavefun : 1340513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 57 NGY = 57 NGZ = 57
(NGX =180 NGY =180 NGZ =180)
gives a total of 185193 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1224.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------