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 2023.06.22 06:37:37
running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on NCORE= 1 cores, 15 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MD VASP nPT 20000fs, 2fs, 298C MLFF CPU*15
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 10000
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
POTIM = 2
NBLOCK = 1
TEBEG = 298.0
NWRITE = -1
MDALGO = 3
LANGEVIN_GAMMA = 50.0 50.0 50.0 50.0
LANGEVIN_GAMMA_L = 10.0
ML_LMLFF = .TRUE.
ML_ISTART = 0
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.32
NPAR = 15
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| ----> 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 Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MD VASP nPT 20000fs, 2fs, 298C MLFF CPU*
positions in direct lattice
No initial velocities read in
MD-specific parameters
MDALGO = 3
LANGEVIN_GAMMA = 50.000 50.000 50.000 50.000
LANGEVIN_GAMMA_L = 10.000
CNEXP = 9.000 14.000
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 0.087 0.028 0.207- 179 1.36 187 1.36 70 2.07
2 0.214 0.223 0.631- 53 1.47 4 1.54
3 0.695 0.241 0.668- 11 1.20 96 1.47
4 0.300 0.262 0.655- 114 1.50 125 1.50 2 1.54 80 1.88
5 0.734 0.407 0.533- 101 1.47
6 0.225 0.385 0.947- 64 1.47 76 1.88
7 0.065 0.630 0.883- 19 1.54 65 1.71
8 0.200 0.037 0.456- 124 1.17
9 0.654 0.932 0.388- 92 1.72 55 1.72
10 0.189 0.717 0.078- 167 1.36 60 1.71
11 0.669 0.239 0.585- 3 1.20 93 1.88
12 0.598 0.618 0.132- 78 1.46 82 1.88
13 0.613 0.368 0.128- 160 1.17
14 0.457 0.436 0.873- 24 1.54 23 1.54
15 0.332 0.890 0.181- 16 1.20 84 1.47
16 0.321 0.901 0.095- 15 1.20 88 1.47
17 0.740 0.348 0.695- 103 1.47 96 1.97 101 2.08
18 0.800 0.171 0.396- 183 1.17
19 0.079 0.712 0.827- 219 1.09 217 1.09 218 1.09 7 1.54
20 0.592 0.861 0.929- 221 1.09 222 1.09 220 1.09 205 1.50
21 0.581 0.021 0.782- 223 1.09 225 1.09 224 1.09 91 1.89
22 0.353 0.666 0.420- 228 1.09 226 1.09 227 1.09 83 1.88
23 0.413 0.350 0.866- 230 1.09 231 1.09 229 1.09 14 1.54
24 0.507 0.440 0.969- 233 1.09 234 1.09 232 1.09 14 1.54
25 0.714 0.687 0.614- 236 1.09 235 1.09 237 1.09 79 1.88
26 0.815 0.014 0.898- 238 1.09 239 1.09 240 1.09 90 1.88
27 0.069 0.011 0.992- 241 1.09 243 1.09 242 1.09 175 1.50
28 0.297 0.796 0.714- 245 1.09 244 1.09 246 1.09 74 1.86
29 0.605 0.411 0.305- 248 1.09 247 1.09 249 1.09 99 1.88
30 0.226 0.187 0.379- 250 1.09 252 1.09 251 1.09 113 1.50
31 0.702 0.742 0.075- 254 1.09 253 1.09 255 1.09 107 1.88
32 0.281 0.555 0.033- 257 1.09 258 1.09 256 1.09 118 1.50
33 0.887 0.957 0.111- 260 1.09 261 1.09 259 1.09 54 1.88
34 0.352 0.111 0.102- 264 1.09 263 1.09 262 1.09 71 1.88
35 0.979 0.261 0.427- 267 1.09 265 1.09 266 1.09 61 1.88
36 0.936 0.198 0.206- 268 1.09 269 1.09 270 1.09 141 1.50
37 0.088 0.361 0.674- 272 1.09 271 1.09 273 1.09 128 1.50
38 0.263 0.443 0.601- 278 1.08 277 1.09 279 1.09 85 1.86
39 0.142 0.513 0.780- 280 1.09 282 1.09 281 1.09 64 1.88
40 0.269 0.045 0.683- 284 1.09 285 1.09 283 1.09 75 1.88
41 0.228 0.075 0.226- 286 1.09 287 1.09 288 1.09 70 1.88
42 0.885 0.106 0.590- 290 1.09 289 1.09 291 1.09 56 1.89
43 0.155 0.196 0.897- 292 1.09 293 1.09 294 1.09 58 1.88
44 0.715 0.543 0.452- 297 1.09 295 1.09 296 1.09 189 1.50
45 0.937 0.847 0.639- 299 1.09 298 1.09 300 1.09 108 1.88
46 0.009 0.865 0.923- 302 1.09 301 1.09 303 1.09 106 1.88
47 0.807 0.753 0.829- 304 1.09 305 1.09 306 1.09 95 1.88
48 0.433 0.684 0.832- 308 1.09 309 1.09 307 1.09 86 1.88
49 0.417 0.816 0.041- 312 1.09 310 1.09 311 1.09 176 1.50
50 0.037 0.999 0.518- 313 1.08 314 1.09 315 1.10 138 1.61 57 1.66
51 0.424 0.072 0.877- 318 1.08 316 1.09 317 1.09 115 1.50 71 2.24
52 0.407 0.458 0.337- 321 1.08 320 1.09 319 1.09 137 1.46
53 0.132 0.187 0.608- 2 1.47 210 1.85 128 2.04
54 0.954 0.950 0.223- 33 1.88 134 2.00
55 0.634 0.918 0.511- 199 1.67 9 1.72 153 1.85
56 0.961 0.144 0.686- 186 1.68 210 1.84 42 1.89
57 0.096 0.937 0.587- 315 1.62 50 1.66 314 1.66 138 1.68 136 1.81
58 0.055 0.255 0.918- 109 1.67 111 1.84 43 1.88
59 0.966 0.322 0.094- 194 1.67 111 1.84 202 1.84 191 1.85
60 0.137 0.637 0.134- 119 1.67 10 1.71 110 1.84
61 0.961 0.330 0.316- 112 1.84 191 1.85 35 1.88 201 2.06 141 2.18
62 0.278 0.504 0.258- 321 1.61 123 1.68 156 1.84 127 1.86
63 0.925 0.375 0.512- 195 1.67 201 2.02 101 2.54
64 0.188 0.441 0.874- 6 1.47 39 1.88 130 2.06
65 0.972 0.611 0.942- 7 1.71 193 1.84 206 1.84
66 0.072 0.781 0.344- 133 1.84 213 1.96
67 0.999 0.613 0.295- 120 1.67 133 1.84 197 1.84 122 1.84
68 0.122 0.599 0.460- 126 1.67 200 1.84 122 1.84
69 0.074 0.031 0.789- 142 1.67
70 0.196 0.992 0.136- 41 1.88 1 2.07 187 2.09
71 0.419 0.159 0.006- 316 1.64 143 1.67 34 1.88 158 1.94 168 2.01 51 2.24
72 0.482 0.195 0.206- 154 1.67 168 1.83 170 1.84 148 2.08
73 0.470 0.062 0.373- 148 1.67
74 0.225 0.887 0.728- 136 1.82 28 1.86 132 2.18
75 0.268 0.070 0.818- 174 1.67 40 1.88
76 0.272 0.313 0.041- 158 1.67 147 1.84 6 1.88
77 0.355 0.171 0.455- 121 1.67 113 1.99 148 2.17
78 0.678 0.574 0.139- 12 1.46 163 1.84 169 1.88 107 2.52
79 0.763 0.647 0.731- 161 1.67 25 1.88 95 2.17
80 0.290 0.335 0.763- 129 1.67 4 1.88
81 0.234 0.740 0.878- 139 1.67 140 1.67
82 0.495 0.674 0.123- 211 1.67 159 1.83 12 1.88
83 0.369 0.667 0.283- 159 1.83 156 1.84 22 1.88
84 0.345 0.877 0.287- 15 1.47 131 1.84
85 0.300 0.468 0.474- 137 1.63 127 1.84 38 1.86
86 0.397 0.591 0.906- 48 1.88 211 2.13 87 2.21
87 0.386 0.561 0.748- 172 1.67 162 1.67 86 2.21
88 0.308 0.914 0.989- 16 1.47 132 1.84 140 2.09 176 2.12
89 0.597 0.067 0.124- 178 1.67 180 1.83 168 1.83 177 1.84
90 0.758 0.106 0.951- 117 1.67 144 1.84 26 1.88 180 2.09
91 0.568 0.012 0.919- 171 1.67 180 1.83 21 1.89 117 2.03
92 0.674 0.947 0.266- 185 1.67 9 1.72 177 1.84
93 0.628 0.236 0.456- 184 1.67 151 1.67 182 1.67 11 1.88 99 2.57
94 0.773 0.907 0.666- 216 1.67 173 1.84 153 1.86
95 0.857 0.742 0.705- 215 1.67 299 1.69 173 1.85 47 1.88 161 2.13 79 2.17
96 0.726 0.243 0.769- 3 1.47 188 1.84 17 1.97
97 0.716 0.410 0.912- 146 1.67 155 1.67
98 0.875 0.596 0.130- 169 1.67 192 1.84 197 1.84 206 1.84 163 2.00
99 0.536 0.320 0.338- 29 1.88 154 1.98 151 2.09 182 2.20 93 2.57
100 0.835 0.421 0.193- 196 1.67 112 1.83 192 1.84 194 1.87 163 1.91
101 0.777 0.327 0.551- 5 1.47 17 2.08 63 2.54
102 0.059 0.515 0.642- 204 1.67 200 1.84
103 0.655 0.381 0.684- 17 1.47 116 1.67 152 1.84 164 2.01
104 0.916 0.434 0.925- 190 1.67 193 1.84 202 1.84 155 2.09
105 0.633 0.535 0.773- 166 1.67 203 1.84 164 1.84 146 2.15
106 0.974 0.815 0.041- 214 1.67 207 1.84 46 1.88
107 0.686 0.719 0.209- 150 1.67 31 1.88 78 2.52
108 0.916 0.873 0.507- 181 1.67 213 1.84 45 1.88
109 0.028 0.332 0.842- 58 1.67
110 0.084 0.557 0.060- 60 1.84
111 0.987 0.227 0.022- 58 1.84 59 1.84
112 0.876 0.407 0.318- 201 1.71 100 1.83 61 1.84
113 0.284 0.116 0.354- 30 1.50 77 1.99
114 0.361 0.194 0.680- 4 1.50
115 0.434 0.078 0.768- 51 1.50
116 0.576 0.338 0.747- 103 1.67
117 0.681 0.063 0.886- 90 1.67 180 1.68 91 2.03
118 0.302 0.643 0.007- 32 1.50
119 0.134 0.631 0.256- 60 1.67
120 0.044 0.528 0.247- 67 1.67
121 0.363 0.213 0.343- 77 1.67 148 1.71
122 0.011 0.612 0.429- 67 1.84 68 1.84
123 0.307 0.416 0.200- 62 1.68
124 0.256 0.993 0.440- 8 1.17
125 0.332 0.309 0.568- 4 1.50
126 0.196 0.643 0.390- 68 1.67
127 0.225 0.498 0.379- 85 1.84 62 1.86
128 0.057 0.273 0.673- 37 1.50 53 2.04
129 0.286 0.438 0.745- 80 1.67
130 0.157 0.553 0.938- 64 2.06
131 0.362 0.861 0.419- 84 1.84
132 0.292 0.930 0.857- 88 1.84 74 2.18
133 0.050 0.707 0.244- 66 1.84 67 1.84
134 0.943 0.067 0.274- 54 2.00
135 0.467 0.972 0.116-
136 0.124 0.858 0.676- 57 1.81 74 1.82
137 0.398 0.462 0.443- 52 1.46 85 1.63
138 0.065 0.031 0.625- 50 1.61 57 1.68
139 0.243 0.639 0.846- 81 1.67 172 1.71
140 0.225 0.840 0.910- 81 1.67 88 2.09
141 0.002 0.203 0.285- 36 1.50 61 2.18
142 0.987 0.013 0.725- 69 1.67
143 0.482 0.239 0.033- 71 1.67
144 0.863 0.123 0.004- 90 1.84
145 0.538 0.375 0.573-
146 0.632 0.414 0.839- 97 1.67 105 2.15
147 0.217 0.294 0.158- 76 1.84
148 0.458 0.164 0.351- 73 1.67 121 1.71 72 2.08 77 2.17
149 0.178 0.337 0.428-
150 0.769 0.705 0.282- 107 1.67
151 0.524 0.239 0.457- 93 1.67 99 2.09
152 0.635 0.468 0.600- 103 1.84
153 0.696 0.976 0.603- 55 1.85 94 1.86
154 0.555 0.204 0.293- 72 1.67 99 1.98
155 0.800 0.407 0.986- 97 1.67 104 2.09
156 0.300 0.606 0.202- 62 1.84 83 1.84
157 0.535 0.705 0.945-
158 0.362 0.265 0.018- 76 1.67 71 1.94
159 0.454 0.730 0.230- 83 1.83 82 1.83
160 0.552 0.405 0.109- 13 1.17
161 0.861 0.611 0.729- 79 1.67 95 2.13
162 0.489 0.558 0.728- 87 1.67
163 0.778 0.519 0.149- 78 1.84 100 1.91 98 2.00
164 0.724 0.466 0.755- 105 1.84 103 2.01
165 0.515 0.033 0.639- 208 1.33
166 0.613 0.610 0.691- 105 1.67
167 0.230 0.781 0.033- 10 1.36
168 0.493 0.114 0.112- 72 1.83 89 1.83 71 2.01
169 0.778 0.621 0.096- 98 1.67 78 1.88
170 0.391 0.265 0.205- 72 1.84
171 0.486 0.961 0.967- 91 1.67
172 0.283 0.565 0.769- 87 1.67 139 1.71
173 0.758 0.793 0.670- 94 1.84 95 1.85
174 0.208 0.015 0.894- 75 1.67
175 0.074 0.930 0.045- 27 1.50
176 0.361 0.795 0.955- 49 1.50 88 2.12
177 0.588 0.963 0.179- 92 1.84 89 1.84
178 0.657 0.127 0.195- 89 1.67
179 0.041 0.076 0.144- 1 1.36
180 0.645 0.059 0.002- 117 1.68 91 1.83 89 1.83 90 2.09
181 0.823 0.910 0.472- 108 1.67
182 0.666 0.318 0.394- 93 1.67 99 2.20
183 0.872 0.177 0.390- 18 1.17
184 0.660 0.148 0.402- 93 1.67
185 0.773 0.949 0.226- 92 1.67
186 0.874 0.135 0.754- 56 1.68
187 0.133 0.980 0.269- 1 1.36 70 2.09
188 0.767 0.247 0.896- 96 1.84
189 0.754 0.554 0.551- 44 1.50
190 0.866 0.354 0.872- 104 1.67
191 0.029 0.320 0.208- 61 1.85 59 1.85
192 0.893 0.484 0.104- 98 1.84 100 1.84
193 0.894 0.542 0.886- 104 1.84 65 1.84
194 0.864 0.326 0.122- 59 1.67 100 1.87
195 0.964 0.435 0.424- 63 1.67
196 0.745 0.376 0.161- 100 1.67
197 0.887 0.615 0.263- 67 1.84 98 1.84
198 0.877 0.404 0.737-
199 0.559 0.853 0.547- 55 1.67
200 0.152 0.537 0.568- 102 1.84 68 1.84
201 0.854 0.330 0.401- 112 1.71 63 2.02 61 2.06
202 0.995 0.415 0.022- 59 1.84 104 1.84
203 0.565 0.522 0.880- 105 1.84
204 0.003 0.593 0.689- 102 1.67
205 0.526 0.890 0.859- 20 1.50
206 0.951 0.660 0.062- 65 1.84 98 1.84
207 0.040 0.820 0.150- 106 1.84
208 0.493 0.030 0.545- 165 1.33
209 0.614 0.734 0.467-
210 0.030 0.140 0.577- 56 1.84 53 1.85
211 0.441 0.673 0.018- 82 1.67 86 2.13
212 0.071 0.698 0.566-
213 0.999 0.859 0.415- 108 1.84 66 1.96
214 0.881 0.766 0.046- 106 1.67
215 0.931 0.700 0.775- 95 1.67
216 0.857 0.949 0.719- 94 1.67
217 0.121 0.752 0.868- 19 1.09
218 0.105 0.698 0.755- 19 1.09
219 0.019 0.744 0.818- 19 1.09
220 0.634 0.913 0.946- 20 1.09
221 0.562 0.839 0.996- 20 1.09
222 0.627 0.810 0.895- 20 1.09
223 0.535 0.982 0.746- 21 1.09
224 0.573 0.086 0.760- 21 1.09
225 0.644 0.000 0.762- 21 1.09
226 0.346 0.602 0.445- 22 1.09
227 0.406 0.695 0.456- 22 1.09
228 0.296 0.701 0.438- 22 1.09
229 0.353 0.353 0.903- 23 1.09
230 0.404 0.334 0.789- 23 1.09
231 0.452 0.303 0.900- 23 1.09
232 0.507 0.504 0.996- 24 1.09
233 0.478 0.399 0.023- 24 1.09
234 0.571 0.420 0.956- 24 1.09
235 0.762 0.698 0.560- 25 1.09
236 0.670 0.640 0.587- 25 1.09
237 0.680 0.745 0.629- 25 1.09
238 0.860 0.035 0.843- 26 1.09
239 0.847 0.981 0.956- 26 1.09
240 0.770 0.972 0.863- 26 1.09
241 0.093 0.003 0.917- 27 1.09
242 0.005 0.032 0.989- 27 1.09
243 0.107 0.058 0.030- 27 1.09
244 0.336 0.805 0.649- 28 1.09
245 0.336 0.792 0.778- 28 1.09
246 0.260 0.740 0.705- 28 1.09
247 0.571 0.453 0.257- 29 1.09
248 0.623 0.444 0.372- 29 1.09
249 0.661 0.388 0.268- 29 1.09
250 0.244 0.213 0.450- 30 1.09
251 0.230 0.235 0.323- 30 1.09
252 0.162 0.163 0.383- 30 1.09
253 0.704 0.810 0.064- 31 1.09
254 0.761 0.715 0.050- 31 1.09
255 0.650 0.716 0.033- 31 1.09
256 0.232 0.554 0.089- 32 1.09
257 0.258 0.522 0.968- 32 1.09
258 0.336 0.524 0.061- 32 1.09
259 0.851 0.015 0.113- 33 1.09
260 0.927 0.957 0.046- 33 1.09
261 0.845 0.904 0.108- 33 1.09
262 0.379 0.051 0.126- 34 1.09
263 0.289 0.100 0.073- 34 1.09
264 0.347 0.153 0.165- 34 1.09
265 0.022 0.292 0.477- 35 1.09
266 0.919 0.250 0.464- 35 1.09
267 0.005 0.201 0.403- 35 1.09
268 0.904 0.258 0.201- 36 1.09
269 0.966 0.184 0.136- 36 1.09
270 0.891 0.150 0.224- 36 1.09
271 0.109 0.379 0.601- 37 1.09
272 0.037 0.403 0.697- 37 1.09
273 0.139 0.367 0.726- 37 1.09
274 0.095 0.978 0.381-
275 0.055 0.086 0.412-
276 0.989 0.991 0.420-
277 0.297 0.390 0.629- 38 1.09
278 0.272 0.497 0.648- 38 1.08
279 0.196 0.428 0.597- 38 1.09
280 0.154 0.578 0.801- 39 1.09
281 0.169 0.500 0.709- 39 1.09
282 0.074 0.503 0.777- 39 1.09
283 0.320 0.002 0.667- 40 1.09
284 0.210 0.015 0.663- 40 1.09
285 0.277 0.102 0.641- 40 1.09
286 0.281 0.052 0.269- 41 1.09
287 0.246 0.131 0.186- 41 1.09
288 0.176 0.089 0.274- 41 1.09
289 0.832 0.149 0.586- 42 1.09
290 0.915 0.103 0.519- 42 1.09
291 0.862 0.044 0.610- 42 1.09
292 0.151 0.134 0.931- 43 1.09
293 0.165 0.188 0.818- 43 1.09
294 0.207 0.230 0.928- 43 1.09
295 0.705 0.604 0.418- 44 1.09
296 0.756 0.505 0.406- 44 1.09
297 0.655 0.511 0.460- 44 1.09
298 0.975 0.895 0.672- 45 1.09
299 0.877 0.843 0.678- 45 1.09 95 1.69
300 0.969 0.787 0.643- 45 1.09
301 0.975 0.837 0.862- 46 1.09
302 0.997 0.932 0.925- 46 1.09
303 0.076 0.854 0.913- 46 1.09
304 0.754 0.711 0.834- 47 1.09
305 0.787 0.817 0.840- 47 1.09
306 0.853 0.736 0.885- 47 1.09
307 0.398 0.686 0.763- 48 1.09
308 0.422 0.741 0.873- 48 1.09
309 0.499 0.677 0.816- 48 1.09
310 0.424 0.883 0.046- 49 1.09
311 0.389 0.792 0.108- 49 1.09
312 0.477 0.787 0.030- 49 1.09
313 0.987 0.042 0.535- 50 1.08
314 0.022 0.934 0.501- 50 1.09 57 1.66
315 0.102 0.020 0.520- 50 1.10 57 1.62
316 0.467 0.115 0.912- 51 1.09 71 1.64
317 0.360 0.087 0.897- 51 1.09
318 0.438 0.009 0.900- 51 1.08
319 0.428 0.518 0.309- 52 1.09
320 0.452 0.410 0.316- 52 1.09
321 0.347 0.443 0.307- 52 1.08 62 1.61
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3495.1091
direct lattice vectors reciprocal lattice vectors
16.009639040 0.000000000 0.000000000 0.062462370 0.000000000 0.000000000
0.000000000 16.009639040 0.000000000 0.000000000 0.062462370 0.000000000
0.000000000 0.000000000 13.636334780 0.000000000 0.000000000 0.073333489
length of vectors
16.009639040 16.009639040 13.636334780 0.062462370 0.062462370 0.073333489
position of ions in fractional coordinates (direct lattice)
0.087090710 0.028035690 0.206508440
0.214413750 0.223368980 0.631228180
0.694517800 0.240680580 0.668192420
0.300424980 0.261913090 0.655321910
0.733687140 0.406843560 0.533282240
0.224900720 0.384639170 0.947161290
0.064816590 0.629639450 0.883477990
0.199683290 0.037419730 0.455815520
0.653834240 0.932371150 0.388460460
0.188598790 0.717067180 0.077861510
0.668604230 0.238679020 0.585417740
0.597717320 0.617906860 0.131950990
0.612823980 0.367887910 0.128428210
0.456864900 0.435680860 0.872559700
0.332089270 0.889842230 0.181175910
0.321328330 0.900624510 0.094791130
0.740132430 0.348269500 0.695116180
0.799628680 0.170832380 0.395949630
0.078570250 0.711856700 0.827010200
0.591722590 0.861164950 0.928856210
0.581092980 0.020996740 0.782328680
0.352611970 0.666319630 0.419577390
0.413364410 0.350148330 0.865648250
0.506770470 0.440318070 0.968814100
0.713750770 0.686830790 0.614471840
0.814634810 0.014041570 0.897831060
0.069428080 0.011279580 0.991738580
0.296881570 0.796452890 0.713536220
0.605319030 0.411111620 0.305247130
0.226164390 0.186545870 0.379377910
0.702006770 0.742310400 0.075022160
0.280607560 0.554879480 0.033035420
0.887127490 0.957449950 0.110766950
0.351645380 0.110617120 0.102486510
0.978546280 0.260825380 0.426613980
0.936405960 0.198465420 0.206293740
0.087591340 0.361481430 0.674161090
0.262782420 0.443043410 0.600560010
0.141637890 0.513020550 0.780206280
0.268805930 0.044574760 0.683056180
0.227935320 0.074758820 0.225737570
0.884571280 0.106188970 0.590330520
0.155160690 0.195598280 0.896579710
0.714683390 0.542868870 0.451762190
0.936540040 0.847027500 0.638821760
0.008943380 0.864783810 0.922817680
0.807423170 0.752823660 0.829113120
0.432969310 0.683699270 0.831807580
0.416549930 0.815849380 0.040554810
0.036898970 0.998731390 0.518394890
0.424164090 0.071816110 0.876750330
0.407268420 0.457899990 0.336665380
0.132393310 0.186593070 0.607783100
0.954358150 0.949798530 0.223418850
0.634409720 0.918229470 0.511186090
0.960973190 0.144084110 0.685763180
0.095680590 0.936526070 0.586784060
0.055181660 0.254591560 0.917796210
0.965703520 0.321923110 0.094041640
0.136749730 0.636952580 0.133954700
0.960671420 0.329652160 0.316461110
0.278452170 0.503936480 0.258270620
0.924714530 0.374752920 0.512479210
0.188433770 0.440906900 0.873905010
0.972235830 0.611070720 0.942313040
0.072158880 0.780855520 0.343773000
0.999016500 0.613307210 0.294575530
0.122189690 0.599143870 0.459860030
0.074306420 0.031013890 0.789198100
0.195718220 0.992079900 0.135522920
0.419430880 0.158771100 0.005503750
0.482188190 0.194716370 0.206220010
0.470470140 0.062052010 0.372682720
0.225160830 0.886859540 0.727749240
0.268159740 0.069819370 0.817648850
0.271561170 0.312624350 0.041044860
0.355192160 0.170621340 0.455268500
0.677707660 0.574028170 0.139492020
0.762965820 0.647240830 0.730694710
0.289856180 0.334815720 0.762850110
0.234306090 0.739680240 0.877817550
0.495168130 0.673950230 0.122802440
0.368842390 0.667406490 0.283091880
0.345370580 0.876786460 0.286624820
0.299723660 0.467799230 0.474315000
0.397124840 0.591411520 0.905989520
0.385863560 0.561457290 0.748252310
0.308410550 0.913861310 0.989295800
0.597284850 0.067218700 0.123564920
0.758178370 0.106475600 0.950853880
0.568035560 0.012365870 0.919350590
0.674068740 0.947358080 0.266142460
0.628430820 0.235751920 0.455938860
0.772910700 0.907003740 0.665513970
0.856990980 0.742087110 0.704806180
0.726427540 0.243365420 0.769163860
0.716026700 0.410331010 0.912148410
0.875154620 0.595704170 0.130283370
0.536385440 0.320356200 0.338205890
0.834913580 0.420870280 0.193491900
0.777033640 0.327463900 0.551218880
0.058980320 0.514526190 0.641574400
0.654916300 0.380764020 0.683619050
0.916447880 0.433852860 0.924861140
0.633338520 0.535426230 0.772719280
0.973546030 0.815137080 0.040632380
0.686441130 0.719322260 0.209028370
0.916488370 0.873495560 0.506638780
0.027895840 0.332035830 0.842052060
0.084078240 0.556732900 0.059714150
0.987342220 0.227310700 0.021845320
0.875842950 0.407155040 0.318092890
0.284014320 0.116379770 0.353727270
0.361021900 0.193712240 0.680389520
0.433619950 0.078162370 0.767867310
0.576203220 0.338258370 0.747022680
0.680951170 0.063050710 0.885871340
0.301758110 0.643409660 0.006965400
0.133920360 0.631434210 0.256368420
0.043663450 0.527849090 0.247362370
0.362988170 0.212738640 0.343334260
0.011062230 0.612470350 0.428812050
0.307132960 0.416158580 0.200126250
0.255977760 0.992727970 0.439744060
0.332024330 0.309305310 0.567846050
0.195709520 0.643279170 0.389865790
0.224735630 0.498122170 0.378885370
0.056912390 0.273018010 0.672661410
0.286013780 0.438077990 0.744991770
0.156786550 0.553321320 0.937589160
0.362086820 0.860527870 0.418746120
0.292397440 0.930447670 0.857102790
0.049693660 0.706976850 0.243902330
0.942935330 0.066567400 0.273775470
0.466596450 0.972026660 0.115559140
0.124394400 0.858048900 0.675999150
0.398166210 0.461701470 0.443452910
0.064571770 0.030911460 0.625228890
0.243219390 0.639311580 0.846109800
0.225234010 0.840101670 0.909566090
0.001655810 0.202865670 0.284833390
0.987444340 0.012634560 0.724637820
0.481759300 0.239207420 0.033067130
0.862505130 0.122724020 0.004182680
0.538008890 0.375081560 0.573250390
0.632451920 0.413751920 0.838721140
0.217261360 0.294482790 0.158008860
0.457578460 0.164019500 0.351208140
0.178429540 0.336553960 0.427602910
0.769135090 0.704932010 0.282057680
0.524013370 0.239124110 0.456868300
0.634776480 0.468304630 0.599509040
0.696450240 0.976088010 0.603198850
0.555253490 0.204267000 0.293002080
0.799587210 0.406902490 0.985597880
0.299995170 0.606180960 0.202227350
0.535145520 0.704722720 0.944909940
0.362410350 0.265066090 0.018284910
0.453586490 0.729638870 0.229746360
0.552183890 0.405325470 0.109151350
0.860972970 0.611032630 0.729429690
0.488755370 0.557721070 0.727771100
0.778085930 0.518973290 0.149130910
0.723947240 0.466302170 0.755251580
0.514953180 0.032720420 0.639068960
0.612727720 0.610284550 0.690769890
0.229992470 0.780979510 0.033152770
0.493173780 0.113935160 0.112192730
0.778407630 0.621473130 0.095888770
0.391349710 0.264973080 0.205199550
0.486401340 0.961464590 0.967156280
0.283000610 0.565188710 0.768734920
0.757672890 0.793055290 0.669607840
0.207703880 0.015081710 0.894278110
0.074444670 0.929592930 0.045257190
0.360816920 0.795456610 0.955468660
0.588003040 0.962559040 0.178543910
0.656813400 0.127394290 0.195087200
0.040946260 0.075799420 0.143964490
0.644659850 0.059314590 0.001746400
0.823174210 0.910254290 0.472390660
0.665573230 0.317970830 0.394081910
0.872336060 0.177146310 0.389921740
0.660101450 0.147609770 0.401635290
0.772667530 0.948814520 0.226235980
0.874481200 0.135247070 0.754097180
0.133282610 0.980257810 0.269009370
0.766603180 0.246980810 0.895503300
0.753848820 0.554184170 0.550792500
0.866307800 0.353951230 0.872063510
0.028606660 0.319604560 0.207699040
0.893149660 0.484395050 0.104185340
0.894201780 0.541581880 0.886462370
0.864013770 0.325729700 0.121797580
0.964077590 0.435384590 0.423929830
0.744724120 0.375768370 0.161295190
0.887312410 0.614513510 0.262786930
0.876598330 0.403753900 0.737339240
0.558733150 0.853094880 0.547499690
0.152390400 0.537285310 0.567831640
0.854436370 0.329998130 0.401188760
0.994663300 0.414630370 0.021561230
0.565410890 0.522206260 0.880359110
0.002780360 0.592829390 0.688805320
0.525591990 0.890429710 0.858891040
0.951042820 0.659817710 0.061967050
0.040438840 0.820140800 0.150201110
0.493481670 0.030340750 0.545179420
0.613652530 0.733943210 0.467031270
0.029833630 0.140464650 0.577464220
0.441428390 0.672787200 0.017688550
0.071255980 0.698007550 0.566003310
0.999479960 0.858996350 0.414930910
0.881241680 0.766430160 0.045849240
0.931260690 0.699602880 0.775457830
0.856828900 0.948852160 0.719440760
0.121103680 0.751722120 0.868110810
0.105420620 0.698159130 0.755285220
0.019120930 0.743775360 0.817600550
0.633738040 0.912734680 0.945798890
0.562448810 0.839073480 0.996145610
0.627040970 0.810420040 0.895444230
0.534707970 0.981987170 0.746029360
0.572731250 0.085878290 0.759679540
0.643516270 0.000079160 0.761889430
0.346256050 0.602048160 0.444759250
0.406110500 0.695290580 0.455548210
0.296150960 0.701080310 0.437572090
0.353261580 0.353008780 0.903082200
0.403652760 0.334115860 0.788864910
0.452409370 0.302767800 0.900166600
0.506558210 0.504348570 0.996000030
0.478154380 0.399377030 0.023059050
0.570911000 0.420467090 0.955536430
0.762232050 0.698310780 0.559982890
0.670199780 0.640371870 0.586608780
0.680276390 0.744752370 0.629424030
0.859657880 0.035412260 0.843433360
0.847205200 0.980836040 0.956157100
0.769724450 0.972272790 0.863118620
0.092960310 0.003352300 0.917438080
0.004628530 0.032066490 0.989022800
0.107026690 0.057766200 0.029904690
0.335581540 0.805371610 0.648677370
0.336237180 0.791557250 0.778067640
0.260079970 0.739614560 0.705411400
0.571460610 0.453416580 0.256886760
0.623380830 0.444211240 0.371729920
0.661075040 0.388317250 0.268006430
0.243932180 0.212545390 0.450163890
0.230181030 0.234963760 0.323385050
0.162327770 0.163151940 0.383246300
0.704080060 0.809658740 0.063875850
0.760531690 0.714689870 0.050386040
0.650383110 0.715929680 0.033112260
0.231979090 0.554432050 0.088960930
0.258367370 0.522281290 0.967952370
0.336116070 0.523601800 0.061148070
0.851095420 0.015193520 0.113169940
0.926627550 0.957304970 0.045688830
0.844679130 0.904279450 0.108130340
0.378753240 0.051462390 0.126020890
0.289439120 0.099631780 0.072705000
0.347385070 0.152811630 0.164911890
0.021710450 0.291547420 0.476796390
0.919327060 0.249787180 0.463843220
0.004966640 0.201396140 0.403174620
0.904408810 0.258267540 0.201162350
0.966004940 0.184127070 0.136407190
0.891406260 0.149781820 0.224230290
0.108535980 0.379110180 0.601007680
0.037064640 0.402707790 0.697006690
0.139460130 0.366903420 0.725570500
0.094685410 0.977505080 0.381184610
0.055096220 0.085713020 0.412499290
0.988655290 0.991239320 0.420268240
0.297033130 0.389834450 0.629195480
0.272143830 0.496763110 0.647570770
0.196295250 0.427911690 0.597198880
0.154378400 0.577543710 0.800699640
0.169003310 0.500191110 0.708615110
0.074363770 0.503125660 0.777002670
0.320122030 0.001930230 0.667111150
0.209803860 0.015263310 0.662982080
0.276873040 0.101908190 0.641033910
0.280540830 0.052094740 0.268792420
0.246210920 0.131083950 0.186352340
0.175749650 0.088976960 0.274361220
0.831964220 0.149230690 0.586215340
0.915392430 0.103198060 0.519211840
0.862024570 0.044188890 0.610381780
0.151006420 0.134302270 0.930995660
0.165288020 0.188114990 0.818024920
0.207165810 0.230222650 0.928364730
0.705212800 0.603737840 0.417733020
0.755684240 0.505200580 0.405752150
0.654701870 0.511446640 0.459842860
0.975043030 0.895476080 0.671972650
0.877358570 0.843087110 0.677702160
0.968856740 0.787174310 0.643385170
0.974906680 0.837314360 0.861596600
0.996772050 0.931696150 0.925481420
0.075673770 0.854117930 0.913073330
0.753697950 0.711418160 0.833999550
0.787340560 0.817123250 0.839967500
0.852787420 0.736052590 0.885444670
0.398009680 0.686229860 0.763297640
0.422314130 0.740865380 0.873243280
0.499375950 0.677483670 0.815857350
0.423952440 0.883329830 0.045998170
0.388742340 0.792051750 0.107938830
0.477423500 0.786980940 0.029566430
0.986943250 0.042232800 0.535102290
0.022267530 0.933785760 0.500525680
0.101983100 0.019863550 0.519674630
0.466968820 0.115217170 0.912095320
0.360215980 0.086860460 0.897397240
0.438382840 0.009057680 0.899630950
0.427682620 0.518331630 0.308559780
0.452081900 0.410016700 0.315933470
0.346567100 0.442527160 0.307121580
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
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