element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 16:29:28 147.550351 22.153489 BFGS: 1 16:29:28 144.273200 21.543852 BFGS: 2 16:29:28 141.086603 20.946054 BFGS: 3 16:29:28 137.988806 20.359804 BFGS: 4 16:29:28 134.978098 19.784819 BFGS: 5 16:29:28 132.052810 19.220827 BFGS: 6 16:29:28 129.210378 18.697331 BFGS: 7 16:29:29 126.441339 18.224682 BFGS: 8 16:29:29 123.742534 17.760825 BFGS: 9 16:29:29 121.112661 17.305553 BFGS: 10 16:29:29 118.550448 16.858666 BFGS: 11 16:29:29 116.054652 16.419969 BFGS: 12 16:29:29 113.624057 15.989272 BFGS: 13 16:29:29 111.257479 15.566393 BFGS: 14 16:29:29 108.953757 15.151153 BFGS: 15 16:29:29 106.711759 14.743379 BFGS: 16 16:29:29 104.529381 14.378424 BFGS: 17 16:29:29 102.395154 14.078793 BFGS: 18 16:29:29 100.305484 13.784335 BFGS: 19 16:29:29 98.259601 13.494938 BFGS: 20 16:29:30 96.256754 13.210492 BFGS: 21 16:29:30 94.296210 12.930890 BFGS: 22 16:29:30 92.377250 12.656027 BFGS: 23 16:29:30 90.499170 12.385804 BFGS: 24 16:29:31 88.661282 12.120121 BFGS: 25 16:29:31 86.862911 11.858882 BFGS: 26 16:29:31 85.103399 11.601995 BFGS: 27 16:29:31 83.382100 11.349368 BFGS: 28 16:29:31 81.698380 11.100914 BFGS: 29 16:29:31 80.051621 10.856545 BFGS: 30 16:29:31 78.441216 10.616177 BFGS: 31 16:29:31 76.866571 10.379730 BFGS: 32 16:29:32 75.327105 10.147122 BFGS: 33 16:29:32 73.822247 9.918276 BFGS: 34 16:29:32 72.351438 9.693117 BFGS: 35 16:29:32 70.914131 9.471569 BFGS: 36 16:29:32 69.509790 9.253562 BFGS: 37 16:29:32 68.137889 9.039024 BFGS: 38 16:29:32 66.796851 8.850908 BFGS: 39 16:29:32 65.482058 8.680115 BFGS: 40 16:29:32 64.192685 8.511956 BFGS: 41 16:29:32 62.928342 8.346380 BFGS: 42 16:29:32 61.688644 8.183339 BFGS: 43 16:29:32 60.473215 8.022784 BFGS: 44 16:29:32 59.281687 7.864667 BFGS: 45 16:29:32 58.113695 7.708943 BFGS: 46 16:29:32 56.968886 7.555566 BFGS: 47 16:29:32 55.846910 7.404493 BFGS: 48 16:29:32 54.747425 7.255679 BFGS: 49 16:29:32 53.670095 7.109083 BFGS: 50 16:29:32 52.614591 6.964665 BFGS: 51 16:29:32 51.580589 6.822383 BFGS: 52 16:29:32 50.567771 6.682199 BFGS: 53 16:29:32 49.575826 6.544073 BFGS: 54 16:29:32 48.604448 6.407969 BFGS: 55 16:29:33 47.653336 6.273850 BFGS: 56 16:29:33 46.721228 6.155922 BFGS: 57 16:29:33 45.806465 6.041202 BFGS: 58 16:29:33 44.908786 5.928117 BFGS: 59 16:29:33 44.027949 5.816638 BFGS: 60 16:29:33 43.163716 5.706737 BFGS: 61 16:29:33 42.315851 5.598385 BFGS: 62 16:29:33 41.484124 5.491557 BFGS: 63 16:29:33 40.668309 5.386226 BFGS: 64 16:29:34 39.868182 5.282364 BFGS: 65 16:29:34 39.083527 5.179948 BFGS: 66 16:29:34 38.314127 5.078951 BFGS: 67 16:29:34 37.559772 4.979350 BFGS: 68 16:29:34 36.820253 4.881121 BFGS: 69 16:29:34 36.095368 4.784240 BFGS: 70 16:29:34 35.384915 4.688684 BFGS: 71 16:29:34 34.688697 4.594431 BFGS: 72 16:29:34 34.006521 4.501459 BFGS: 73 16:29:34 33.338196 4.409747 BFGS: 74 16:29:35 32.683535 4.319272 BFGS: 75 16:29:35 32.042354 4.230015 BFGS: 76 16:29:35 31.414471 4.141955 BFGS: 77 16:29:35 30.799708 4.055073 BFGS: 78 16:29:35 30.197891 3.969349 BFGS: 79 16:29:35 29.608846 3.884764 BFGS: 80 16:29:35 29.032405 3.801298 BFGS: 81 16:29:35 28.468402 3.718935 BFGS: 82 16:29:35 27.916671 3.637656 BFGS: 83 16:29:35 27.377051 3.557443 BFGS: 84 16:29:35 26.849385 3.478279 BFGS: 85 16:29:35 26.333516 3.400147 BFGS: 86 16:29:35 25.829290 3.323031 BFGS: 87 16:29:35 25.336557 3.246914 BFGS: 88 16:29:35 24.855167 3.171781 BFGS: 89 16:29:35 24.384974 3.097615 BFGS: 90 16:29:36 23.925834 3.024402 BFGS: 91 16:29:36 23.477606 2.952126 BFGS: 92 16:29:36 23.040150 2.880772 BFGS: 93 16:29:36 22.613329 2.810327 BFGS: 94 16:29:36 22.197008 2.740775 BFGS: 95 16:29:36 21.791053 2.672103 BFGS: 96 16:29:36 21.395333 2.604298 BFGS: 97 16:29:36 21.009721 2.537345 BFGS: 98 16:29:36 20.634088 2.471232 BFGS: 99 16:29:36 20.268310 2.405945 BFGS: 100 16:29:36 19.911708 2.354164 BFGS: 101 16:29:36 19.561750 2.312027 BFGS: 102 16:29:36 19.218074 2.270397 BFGS: 103 16:29:36 18.880605 2.229268 BFGS: 104 16:29:36 18.549269 2.188632 BFGS: 105 16:29:36 18.223991 2.148481 BFGS: 106 16:29:36 17.904701 2.108809 BFGS: 107 16:29:36 17.591325 2.069608 BFGS: 108 16:29:36 17.283795 2.030871 BFGS: 109 16:29:36 16.982041 1.992591 BFGS: 110 16:29:36 16.685995 1.954763 BFGS: 111 16:29:36 16.395590 1.917379 BFGS: 112 16:29:36 16.110759 1.880432 BFGS: 113 16:29:36 15.831439 1.843918 BFGS: 114 16:29:36 15.557563 1.807828 BFGS: 115 16:29:36 15.289069 1.772158 BFGS: 116 16:29:36 15.025895 1.736901 BFGS: 117 16:29:36 14.767978 1.702052 BFGS: 118 16:29:36 14.515259 1.667603 BFGS: 119 16:29:36 14.267677 1.633551 BFGS: 120 16:29:36 14.025174 1.599889 BFGS: 121 16:29:36 13.787691 1.566612 BFGS: 122 16:29:36 13.555172 1.533714 BFGS: 123 16:29:36 13.327558 1.501190 BFGS: 124 16:29:37 13.104796 1.469034 BFGS: 125 16:29:37 12.886830 1.437243 BFGS: 126 16:29:37 12.673605 1.405809 BFGS: 127 16:29:37 12.465069 1.374730 BFGS: 128 16:29:37 12.261169 1.343999 BFGS: 129 16:29:37 12.061852 1.313612 BFGS: 130 16:29:37 11.867068 1.283564 BFGS: 131 16:29:37 11.676767 1.253851 BFGS: 132 16:29:37 11.490897 1.224467 BFGS: 133 16:29:37 11.309410 1.195409 BFGS: 134 16:29:38 11.132258 1.166672 BFGS: 135 16:29:38 10.959393 1.138251 BFGS: 136 16:29:38 10.790767 1.110143 BFGS: 137 16:29:38 10.626334 1.082343 BFGS: 138 16:29:38 10.466049 1.054847 BFGS: 139 16:29:38 10.309865 1.027651 BFGS: 140 16:29:38 10.157739 1.000751 BFGS: 141 16:29:38 10.009625 0.974143 BFGS: 142 16:29:38 9.865481 0.947823 BFGS: 143 16:29:38 9.725264 0.921787 BFGS: 144 16:29:38 9.588931 0.896032 BFGS: 145 16:29:38 9.455667 0.883314 BFGS: 146 16:29:38 9.323888 0.873763 BFGS: 147 16:29:38 9.193534 0.864307 BFGS: 148 16:29:38 9.064591 0.854945 BFGS: 149 16:29:38 8.937045 0.845675 BFGS: 150 16:29:38 8.810884 0.836497 BFGS: 151 16:29:39 8.686092 0.827409 BFGS: 152 16:29:39 8.562657 0.818410 BFGS: 153 16:29:39 8.440565 0.809499 BFGS: 154 16:29:39 8.319803 0.800675 BFGS: 155 16:29:39 8.200358 0.791937 BFGS: 156 16:29:39 8.082217 0.783284 BFGS: 157 16:29:39 7.965368 0.774714 BFGS: 158 16:29:39 7.849799 0.766228 BFGS: 159 16:29:39 7.735496 0.757823 BFGS: 160 16:29:39 7.622448 0.749499 BFGS: 161 16:29:39 7.510642 0.741255 BFGS: 162 16:29:39 7.400067 0.733090 BFGS: 163 16:29:39 7.290711 0.725003 BFGS: 164 16:29:39 7.182562 0.716993 BFGS: 165 16:29:39 7.075609 0.709059 BFGS: 166 16:29:39 6.969841 0.701201 BFGS: 167 16:29:39 6.865245 0.693416 BFGS: 168 16:29:39 6.761812 0.685705 BFGS: 169 16:29:40 6.659530 0.678067 BFGS: 170 16:29:40 6.558389 0.670500 BFGS: 171 16:29:40 6.458377 0.663005 BFGS: 172 16:29:40 6.359484 0.655579 BFGS: 173 16:29:40 6.261699 0.648223 BFGS: 174 16:29:40 6.165013 0.640935 BFGS: 175 16:29:40 6.069415 0.633715 BFGS: 176 16:29:40 5.974895 0.626562 BFGS: 177 16:29:40 5.881444 0.619474 BFGS: 178 16:29:40 5.789050 0.612453 BFGS: 179 16:29:40 5.697705 0.605495 BFGS: 180 16:29:40 5.607398 0.598602 BFGS: 181 16:29:40 5.518121 0.591772 BFGS: 182 16:29:40 5.429863 0.585004 BFGS: 183 16:29:40 5.342617 0.578298 BFGS: 184 16:29:40 5.256371 0.571652 BFGS: 185 16:29:40 5.171118 0.565068 BFGS: 186 16:29:41 5.086848 0.558542 BFGS: 187 16:29:41 5.003552 0.552076 BFGS: 188 16:29:41 4.921222 0.545668 BFGS: 189 16:29:41 4.839849 0.539318 BFGS: 190 16:29:41 4.759424 0.533024 BFGS: 191 16:29:41 4.679939 0.526787 BFGS: 192 16:29:41 4.601385 0.520606 BFGS: 193 16:29:41 4.523754 0.514480 BFGS: 194 16:29:41 4.447038 0.508408 BFGS: 195 16:29:41 4.371229 0.502391 BFGS: 196 16:29:41 4.296318 0.496426 BFGS: 197 16:29:41 4.222298 0.490514 BFGS: 198 16:29:41 4.149161 0.484655 BFGS: 199 16:29:41 4.076899 0.478847 BFGS: 200 16:29:41 4.005505 0.473090 BFGS: 201 16:29:41 3.934970 0.467383 BFGS: 202 16:29:41 3.865287 0.461726 BFGS: 203 16:29:41 3.796449 0.456119 BFGS: 204 16:29:41 3.728449 0.450561 BFGS: 205 16:29:41 3.661279 0.445050 BFGS: 206 16:29:41 3.594931 0.439588 BFGS: 207 16:29:41 3.529400 0.434173 BFGS: 208 16:29:41 3.464677 0.428804 BFGS: 209 16:29:41 3.400756 0.423482 BFGS: 210 16:29:41 3.337630 0.418206 BFGS: 211 16:29:41 3.275292 0.412975 BFGS: 212 16:29:41 3.213736 0.407788 BFGS: 213 16:29:41 3.152954 0.402646 BFGS: 214 16:29:42 3.092940 0.397548 BFGS: 215 16:29:42 3.033687 0.392493 BFGS: 216 16:29:42 2.975190 0.387481 BFGS: 217 16:29:42 2.917441 0.382512 BFGS: 218 16:29:42 2.860434 0.377584 BFGS: 219 16:29:42 2.804163 0.372698 BFGS: 220 16:29:42 2.748623 0.367854 BFGS: 221 16:29:42 2.693805 0.363050 BFGS: 222 16:29:42 2.639706 0.358286 BFGS: 223 16:29:42 2.586317 0.353562 BFGS: 224 16:29:42 2.533635 0.348878 BFGS: 225 16:29:42 2.481652 0.344233 BFGS: 226 16:29:42 2.430363 0.339626 BFGS: 227 16:29:42 2.379762 0.335058 BFGS: 228 16:29:42 2.329844 0.330527 BFGS: 229 16:29:42 2.280602 0.326034 BFGS: 230 16:29:42 2.232032 0.321578 BFGS: 231 16:29:42 2.184127 0.317159 BFGS: 232 16:29:42 2.136883 0.312776 BFGS: 233 16:29:43 2.090293 0.308429 BFGS: 234 16:29:43 2.044352 0.304118 BFGS: 235 16:29:43 1.999056 0.299842 BFGS: 236 16:29:43 1.954398 0.295600 BFGS: 237 16:29:43 1.910374 0.291394 BFGS: 238 16:29:43 1.866978 0.287221 BFGS: 239 16:29:43 1.824206 0.283083 BFGS: 240 16:29:43 1.782051 0.278978 BFGS: 241 16:29:43 1.740511 0.274906 BFGS: 242 16:29:43 1.699578 0.270867 BFGS: 243 16:29:43 1.659249 0.266860 BFGS: 244 16:29:43 1.619518 0.262886 BFGS: 245 16:29:43 1.580382 0.258943 BFGS: 246 16:29:43 1.541834 0.255032 BFGS: 247 16:29:43 1.503870 0.251153 BFGS: 248 16:29:43 1.466486 0.247304 BFGS: 249 16:29:43 1.429677 0.243486 BFGS: 250 16:29:43 1.393439 0.239698 BFGS: 251 16:29:43 1.357767 0.235940 BFGS: 252 16:29:43 1.322655 0.232212 BFGS: 253 16:29:44 1.288101 0.228514 BFGS: 254 16:29:44 1.254100 0.224845 BFGS: 255 16:29:44 1.220646 0.221204 BFGS: 256 16:29:44 1.187737 0.217592 BFGS: 257 16:29:44 1.155367 0.214009 BFGS: 258 16:29:44 1.123533 0.210453 BFGS: 259 16:29:44 1.092230 0.206926 BFGS: 260 16:29:44 1.061454 0.203426 BFGS: 261 16:29:44 1.031201 0.199953 BFGS: 262 16:29:44 1.001467 0.196507 BFGS: 263 16:29:45 0.972248 0.193088 BFGS: 264 16:29:45 0.943539 0.189695 BFGS: 265 16:29:45 0.915338 0.186328 BFGS: 266 16:29:45 0.887639 0.182988 BFGS: 267 16:29:45 0.860440 0.179673 BFGS: 268 16:29:45 0.833736 0.176384 BFGS: 269 16:29:45 0.807524 0.173120 BFGS: 270 16:29:45 0.781799 0.169881 BFGS: 271 16:29:45 0.756558 0.166667 BFGS: 272 16:29:45 0.731798 0.163477 BFGS: 273 16:29:45 0.707514 0.160312 BFGS: 274 16:29:45 0.683703 0.157171 BFGS: 275 16:29:45 0.660361 0.154053 BFGS: 276 16:29:45 0.637486 0.150960 BFGS: 277 16:29:45 0.615072 0.147889 BFGS: 278 16:29:45 0.593118 0.144842 BFGS: 279 16:29:45 0.571619 0.141818 BFGS: 280 16:29:45 0.550571 0.138817 BFGS: 281 16:29:45 0.529972 0.135838 BFGS: 282 16:29:45 0.509819 0.132881 BFGS: 283 16:29:45 0.490107 0.129947 BFGS: 284 16:29:45 0.470833 0.127035 BFGS: 285 16:29:45 0.451995 0.124144 BFGS: 286 16:29:45 0.433589 0.121275 BFGS: 287 16:29:45 0.415612 0.118428 BFGS: 288 16:29:45 0.398060 0.115601 BFGS: 289 16:29:45 0.380930 0.112796 BFGS: 290 16:29:45 0.364220 0.110011 BFGS: 291 16:29:46 0.347926 0.107247 BFGS: 292 16:29:46 0.332045 0.104503 BFGS: 293 16:29:46 0.316574 0.101780 BFGS: 294 16:29:46 0.301510 0.099076 BFGS: 295 16:29:46 0.286850 0.096393 BFGS: 296 16:29:46 0.272591 0.093729 BFGS: 297 16:29:46 0.258730 0.091084 BFGS: 298 16:29:46 0.245265 0.088459 BFGS: 299 16:29:46 0.232192 0.085853 BFGS: 300 16:29:46 0.219508 0.083266 BFGS: 301 16:29:46 0.207211 0.080698 BFGS: 302 16:29:46 0.195297 0.078149 BFGS: 303 16:29:46 0.183765 0.075618 BFGS: 304 16:29:46 0.172611 0.073105 BFGS: 305 16:29:46 0.161833 0.070611 BFGS: 306 16:29:46 0.151427 0.068134 BFGS: 307 16:29:46 0.141391 0.065676 BFGS: 308 16:29:46 0.131723 0.063235 BFGS: 309 16:29:46 0.122420 0.060811 BFGS: 310 16:29:46 0.113479 0.058405 BFGS: 311 16:29:46 0.104898 0.056017 BFGS: 312 16:29:46 0.096673 0.053645 BFGS: 313 16:29:46 0.088803 0.051290 BFGS: 314 16:29:46 0.081285 0.048952 BFGS: 315 16:29:46 0.074117 0.046631 BFGS: 316 16:29:46 0.067295 0.044326 BFGS: 317 16:29:46 0.060818 0.042037 BFGS: 318 16:29:46 0.054683 0.039765 BFGS: 319 16:29:46 0.048888 0.037509 BFGS: 320 16:29:46 0.043430 0.035269 BFGS: 321 16:29:46 0.038307 0.033044 BFGS: 322 16:29:46 0.033516 0.030835 BFGS: 323 16:29:46 0.029055 0.028642 BFGS: 324 16:29:46 0.024923 0.026464 BFGS: 325 16:29:46 0.021115 0.024301 BFGS: 326 16:29:47 0.017631 0.022154 BFGS: 327 16:29:47 0.014468 0.020021 BFGS: 328 16:29:47 0.011624 0.017904 BFGS: 329 16:29:47 0.009097 0.015801 BFGS: 330 16:29:47 0.006883 0.013713 BFGS: 331 16:29:47 0.004982 0.011639 BFGS: 332 16:29:47 0.003391 0.009580 BFGS: 333 16:29:47 0.002107 0.007535 BFGS: 334 16:29:47 0.001130 0.005504 BFGS: 335 16:29:47 0.000456 0.003487 BFGS: 336 16:29:47 0.000083 0.001484 BFGS: 337 16:29:47 0.000000 0.000009 BFGS: 338 16:29:47 0.000000 0.000000 BFGS: 339 16:29:47 0.000000 0.000000 Minimization converged after 339 steps. Maximum force component: 3.2418499089759993e-32 eV/Angstrom Maximum stress component: 1.797032259531405e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 8.70978622e-34 3.36876196e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.21479531e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[16.974097914168908, -4.3236770574497535e-32, 6.816326304613811e-32], [-1.3638971885100555e-32, 16.974097914168908, -8.431776608566083e-17], [-7.054674033863375e-32, -8.431776608566084e-17, 16.974097914168908]]) forces = [[-8.71757959e-33 -4.35878979e-33 2.17939490e-32] [ 2.61527388e-32 1.74351592e-32 2.28836464e-32] [-2.17939490e-32 8.71757959e-33 2.61527388e-32] [ 1.30763694e-32 -1.13673077e-49 2.28836464e-32] [-1.52557643e-32 -2.83321337e-32 9.12621613e-33] [ 2.90813007e-32 -4.35878979e-33 -1.08969745e-32] [-2.31560708e-32 -3.24184991e-32 -2.72424362e-33] [ 2.39733439e-32 -1.26677328e-32 -4.35878979e-33]] stress = [-1.79703226e-15 -1.79703226e-15 -1.79703226e-15 9.98879974e-33 -3.56505150e-36 9.67195937e-54] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0