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 15:43:35 147.550351 22.153489 BFGS: 1 15:43:35 144.273200 21.543852 BFGS: 2 15:43:35 141.086603 20.946054 BFGS: 3 15:43:35 137.988806 20.359804 BFGS: 4 15:43:35 134.978098 19.784819 BFGS: 5 15:43:35 132.052810 19.220827 BFGS: 6 15:43:35 129.210378 18.697331 BFGS: 7 15:43:35 126.441339 18.224682 BFGS: 8 15:43:35 123.742534 17.760825 BFGS: 9 15:43:35 121.112661 17.305553 BFGS: 10 15:43:35 118.550448 16.858666 BFGS: 11 15:43:35 116.054652 16.419969 BFGS: 12 15:43:35 113.624057 15.989272 BFGS: 13 15:43:35 111.257479 15.566393 BFGS: 14 15:43:35 108.953757 15.151153 BFGS: 15 15:43:35 106.711759 14.743379 BFGS: 16 15:43:35 104.529381 14.378424 BFGS: 17 15:43:35 102.395154 14.078793 BFGS: 18 15:43:35 100.305484 13.784335 BFGS: 19 15:43:35 98.259601 13.494938 BFGS: 20 15:43:35 96.256754 13.210492 BFGS: 21 15:43:35 94.296210 12.930890 BFGS: 22 15:43:35 92.377250 12.656027 BFGS: 23 15:43:35 90.499170 12.385804 BFGS: 24 15:43:35 88.661282 12.120121 BFGS: 25 15:43:35 86.862911 11.858882 BFGS: 26 15:43:36 85.103399 11.601995 BFGS: 27 15:43:36 83.382100 11.349368 BFGS: 28 15:43:36 81.698380 11.100914 BFGS: 29 15:43:36 80.051621 10.856545 BFGS: 30 15:43:36 78.441216 10.616177 BFGS: 31 15:43:36 76.866571 10.379730 BFGS: 32 15:43:36 75.327105 10.147122 BFGS: 33 15:43:36 73.822247 9.918276 BFGS: 34 15:43:36 72.351438 9.693117 BFGS: 35 15:43:36 70.914131 9.471569 BFGS: 36 15:43:36 69.509790 9.253562 BFGS: 37 15:43:36 68.137889 9.039024 BFGS: 38 15:43:36 66.796851 8.850908 BFGS: 39 15:43:36 65.482058 8.680115 BFGS: 40 15:43:36 64.192685 8.511956 BFGS: 41 15:43:36 62.928342 8.346380 BFGS: 42 15:43:36 61.688644 8.183339 BFGS: 43 15:43:36 60.473215 8.022784 BFGS: 44 15:43:36 59.281687 7.864667 BFGS: 45 15:43:36 58.113695 7.708943 BFGS: 46 15:43:36 56.968886 7.555566 BFGS: 47 15:43:36 55.846910 7.404493 BFGS: 48 15:43:36 54.747425 7.255679 BFGS: 49 15:43:36 53.670095 7.109083 BFGS: 50 15:43:36 52.614591 6.964665 BFGS: 51 15:43:36 51.580589 6.822383 BFGS: 52 15:43:36 50.567771 6.682199 BFGS: 53 15:43:36 49.575826 6.544073 BFGS: 54 15:43:36 48.604448 6.407969 BFGS: 55 15:43:36 47.653336 6.273850 BFGS: 56 15:43:36 46.721228 6.155922 BFGS: 57 15:43:36 45.806465 6.041202 BFGS: 58 15:43:36 44.908786 5.928117 BFGS: 59 15:43:36 44.027949 5.816638 BFGS: 60 15:43:36 43.163716 5.706737 BFGS: 61 15:43:36 42.315851 5.598385 BFGS: 62 15:43:36 41.484124 5.491557 BFGS: 63 15:43:36 40.668309 5.386226 BFGS: 64 15:43:36 39.868182 5.282364 BFGS: 65 15:43:36 39.083527 5.179948 BFGS: 66 15:43:36 38.314127 5.078951 BFGS: 67 15:43:36 37.559772 4.979350 BFGS: 68 15:43:36 36.820253 4.881121 BFGS: 69 15:43:36 36.095368 4.784240 BFGS: 70 15:43:36 35.384915 4.688684 BFGS: 71 15:43:36 34.688697 4.594431 BFGS: 72 15:43:36 34.006521 4.501459 BFGS: 73 15:43:36 33.338196 4.409747 BFGS: 74 15:43:36 32.683535 4.319272 BFGS: 75 15:43:36 32.042354 4.230015 BFGS: 76 15:43:36 31.414471 4.141955 BFGS: 77 15:43:36 30.799708 4.055073 BFGS: 78 15:43:36 30.197891 3.969349 BFGS: 79 15:43:37 29.608846 3.884764 BFGS: 80 15:43:37 29.032405 3.801298 BFGS: 81 15:43:37 28.468402 3.718935 BFGS: 82 15:43:37 27.916671 3.637656 BFGS: 83 15:43:37 27.377051 3.557443 BFGS: 84 15:43:37 26.849385 3.478279 BFGS: 85 15:43:37 26.333516 3.400147 BFGS: 86 15:43:37 25.829290 3.323031 BFGS: 87 15:43:37 25.336557 3.246914 BFGS: 88 15:43:37 24.855167 3.171781 BFGS: 89 15:43:37 24.384974 3.097615 BFGS: 90 15:43:37 23.925834 3.024402 BFGS: 91 15:43:37 23.477606 2.952126 BFGS: 92 15:43:37 23.040150 2.880772 BFGS: 93 15:43:37 22.613329 2.810327 BFGS: 94 15:43:37 22.197008 2.740775 BFGS: 95 15:43:37 21.791053 2.672103 BFGS: 96 15:43:37 21.395333 2.604298 BFGS: 97 15:43:37 21.009721 2.537345 BFGS: 98 15:43:37 20.634088 2.471232 BFGS: 99 15:43:37 20.268310 2.405945 BFGS: 100 15:43:37 19.911708 2.354164 BFGS: 101 15:43:37 19.561750 2.312027 BFGS: 102 15:43:37 19.218074 2.270397 BFGS: 103 15:43:37 18.880605 2.229268 BFGS: 104 15:43:37 18.549269 2.188632 BFGS: 105 15:43:37 18.223991 2.148481 BFGS: 106 15:43:37 17.904701 2.108809 BFGS: 107 15:43:37 17.591325 2.069608 BFGS: 108 15:43:37 17.283795 2.030871 BFGS: 109 15:43:37 16.982041 1.992591 BFGS: 110 15:43:37 16.685995 1.954763 BFGS: 111 15:43:37 16.395590 1.917379 BFGS: 112 15:43:37 16.110759 1.880432 BFGS: 113 15:43:37 15.831439 1.843918 BFGS: 114 15:43:37 15.557563 1.807828 BFGS: 115 15:43:37 15.289069 1.772158 BFGS: 116 15:43:37 15.025895 1.736901 BFGS: 117 15:43:37 14.767978 1.702052 BFGS: 118 15:43:37 14.515259 1.667603 BFGS: 119 15:43:37 14.267677 1.633551 BFGS: 120 15:43:37 14.025174 1.599889 BFGS: 121 15:43:37 13.787691 1.566612 BFGS: 122 15:43:37 13.555172 1.533714 BFGS: 123 15:43:37 13.327558 1.501190 BFGS: 124 15:43:37 13.104796 1.469034 BFGS: 125 15:43:37 12.886830 1.437243 BFGS: 126 15:43:37 12.673605 1.405809 BFGS: 127 15:43:37 12.465069 1.374730 BFGS: 128 15:43:37 12.261169 1.343999 BFGS: 129 15:43:38 12.061852 1.313612 BFGS: 130 15:43:38 11.867068 1.283564 BFGS: 131 15:43:38 11.676767 1.253851 BFGS: 132 15:43:38 11.490897 1.224467 BFGS: 133 15:43:38 11.309410 1.195409 BFGS: 134 15:43:38 11.132258 1.166672 BFGS: 135 15:43:38 10.959393 1.138251 BFGS: 136 15:43:38 10.790767 1.110143 BFGS: 137 15:43:38 10.626334 1.082343 BFGS: 138 15:43:38 10.466049 1.054847 BFGS: 139 15:43:38 10.309865 1.027651 BFGS: 140 15:43:38 10.157739 1.000751 BFGS: 141 15:43:38 10.009625 0.974143 BFGS: 142 15:43:38 9.865481 0.947823 BFGS: 143 15:43:38 9.725264 0.921787 BFGS: 144 15:43:38 9.588931 0.896032 BFGS: 145 15:43:38 9.455667 0.883314 BFGS: 146 15:43:38 9.323888 0.873763 BFGS: 147 15:43:38 9.193534 0.864307 BFGS: 148 15:43:38 9.064591 0.854945 BFGS: 149 15:43:38 8.937045 0.845675 BFGS: 150 15:43:38 8.810884 0.836497 BFGS: 151 15:43:38 8.686092 0.827409 BFGS: 152 15:43:38 8.562657 0.818410 BFGS: 153 15:43:38 8.440565 0.809499 BFGS: 154 15:43:38 8.319803 0.800675 BFGS: 155 15:43:38 8.200358 0.791937 BFGS: 156 15:43:38 8.082217 0.783284 BFGS: 157 15:43:38 7.965368 0.774714 BFGS: 158 15:43:38 7.849799 0.766228 BFGS: 159 15:43:38 7.735496 0.757823 BFGS: 160 15:43:38 7.622448 0.749499 BFGS: 161 15:43:38 7.510642 0.741255 BFGS: 162 15:43:38 7.400067 0.733090 BFGS: 163 15:43:38 7.290711 0.725003 BFGS: 164 15:43:38 7.182562 0.716993 BFGS: 165 15:43:38 7.075609 0.709059 BFGS: 166 15:43:38 6.969841 0.701201 BFGS: 167 15:43:38 6.865245 0.693416 BFGS: 168 15:43:38 6.761812 0.685705 BFGS: 169 15:43:38 6.659530 0.678067 BFGS: 170 15:43:38 6.558389 0.670500 BFGS: 171 15:43:38 6.458377 0.663005 BFGS: 172 15:43:38 6.359484 0.655579 BFGS: 173 15:43:38 6.261699 0.648223 BFGS: 174 15:43:38 6.165013 0.640935 BFGS: 175 15:43:38 6.069415 0.633715 BFGS: 176 15:43:38 5.974895 0.626562 BFGS: 177 15:43:38 5.881444 0.619474 BFGS: 178 15:43:38 5.789050 0.612453 BFGS: 179 15:43:38 5.697705 0.605495 BFGS: 180 15:43:38 5.607398 0.598602 BFGS: 181 15:43:38 5.518121 0.591772 BFGS: 182 15:43:38 5.429863 0.585004 BFGS: 183 15:43:38 5.342617 0.578298 BFGS: 184 15:43:38 5.256371 0.571652 BFGS: 185 15:43:39 5.171118 0.565068 BFGS: 186 15:43:39 5.086848 0.558542 BFGS: 187 15:43:39 5.003552 0.552076 BFGS: 188 15:43:39 4.921222 0.545668 BFGS: 189 15:43:39 4.839849 0.539318 BFGS: 190 15:43:39 4.759424 0.533024 BFGS: 191 15:43:39 4.679939 0.526787 BFGS: 192 15:43:39 4.601385 0.520606 BFGS: 193 15:43:39 4.523754 0.514480 BFGS: 194 15:43:39 4.447038 0.508408 BFGS: 195 15:43:39 4.371229 0.502391 BFGS: 196 15:43:39 4.296318 0.496426 BFGS: 197 15:43:39 4.222298 0.490514 BFGS: 198 15:43:39 4.149161 0.484655 BFGS: 199 15:43:39 4.076899 0.478847 BFGS: 200 15:43:39 4.005505 0.473090 BFGS: 201 15:43:39 3.934970 0.467383 BFGS: 202 15:43:39 3.865287 0.461726 BFGS: 203 15:43:39 3.796449 0.456119 BFGS: 204 15:43:39 3.728449 0.450561 BFGS: 205 15:43:39 3.661279 0.445050 BFGS: 206 15:43:39 3.594931 0.439588 BFGS: 207 15:43:39 3.529400 0.434173 BFGS: 208 15:43:39 3.464677 0.428804 BFGS: 209 15:43:39 3.400756 0.423482 BFGS: 210 15:43:39 3.337630 0.418206 BFGS: 211 15:43:39 3.275292 0.412975 BFGS: 212 15:43:39 3.213736 0.407788 BFGS: 213 15:43:39 3.152954 0.402646 BFGS: 214 15:43:39 3.092940 0.397548 BFGS: 215 15:43:39 3.033687 0.392493 BFGS: 216 15:43:39 2.975190 0.387481 BFGS: 217 15:43:39 2.917441 0.382512 BFGS: 218 15:43:39 2.860434 0.377584 BFGS: 219 15:43:39 2.804163 0.372698 BFGS: 220 15:43:39 2.748623 0.367854 BFGS: 221 15:43:39 2.693805 0.363050 BFGS: 222 15:43:39 2.639706 0.358286 BFGS: 223 15:43:39 2.586317 0.353562 BFGS: 224 15:43:39 2.533635 0.348878 BFGS: 225 15:43:39 2.481652 0.344233 BFGS: 226 15:43:39 2.430363 0.339626 BFGS: 227 15:43:39 2.379762 0.335058 BFGS: 228 15:43:39 2.329844 0.330527 BFGS: 229 15:43:39 2.280602 0.326034 BFGS: 230 15:43:39 2.232032 0.321578 BFGS: 231 15:43:39 2.184127 0.317159 BFGS: 232 15:43:39 2.136883 0.312776 BFGS: 233 15:43:39 2.090293 0.308429 BFGS: 234 15:43:39 2.044352 0.304118 BFGS: 235 15:43:39 1.999056 0.299842 BFGS: 236 15:43:39 1.954398 0.295600 BFGS: 237 15:43:39 1.910374 0.291394 BFGS: 238 15:43:39 1.866978 0.287221 BFGS: 239 15:43:39 1.824206 0.283083 BFGS: 240 15:43:40 1.782051 0.278978 BFGS: 241 15:43:40 1.740511 0.274906 BFGS: 242 15:43:40 1.699578 0.270867 BFGS: 243 15:43:40 1.659249 0.266860 BFGS: 244 15:43:40 1.619518 0.262886 BFGS: 245 15:43:40 1.580382 0.258943 BFGS: 246 15:43:40 1.541834 0.255032 BFGS: 247 15:43:40 1.503870 0.251153 BFGS: 248 15:43:40 1.466486 0.247304 BFGS: 249 15:43:40 1.429677 0.243486 BFGS: 250 15:43:40 1.393439 0.239698 BFGS: 251 15:43:40 1.357767 0.235940 BFGS: 252 15:43:40 1.322655 0.232212 BFGS: 253 15:43:40 1.288101 0.228514 BFGS: 254 15:43:40 1.254100 0.224845 BFGS: 255 15:43:40 1.220646 0.221204 BFGS: 256 15:43:40 1.187737 0.217592 BFGS: 257 15:43:40 1.155367 0.214009 BFGS: 258 15:43:40 1.123533 0.210453 BFGS: 259 15:43:40 1.092230 0.206926 BFGS: 260 15:43:40 1.061454 0.203426 BFGS: 261 15:43:40 1.031201 0.199953 BFGS: 262 15:43:40 1.001467 0.196507 BFGS: 263 15:43:40 0.972248 0.193088 BFGS: 264 15:43:40 0.943539 0.189695 BFGS: 265 15:43:40 0.915338 0.186328 BFGS: 266 15:43:40 0.887639 0.182988 BFGS: 267 15:43:40 0.860440 0.179673 BFGS: 268 15:43:40 0.833736 0.176384 BFGS: 269 15:43:40 0.807524 0.173120 BFGS: 270 15:43:40 0.781799 0.169881 BFGS: 271 15:43:40 0.756558 0.166667 BFGS: 272 15:43:40 0.731798 0.163477 BFGS: 273 15:43:40 0.707514 0.160312 BFGS: 274 15:43:40 0.683703 0.157171 BFGS: 275 15:43:40 0.660361 0.154053 BFGS: 276 15:43:40 0.637486 0.150960 BFGS: 277 15:43:40 0.615072 0.147889 BFGS: 278 15:43:40 0.593118 0.144842 BFGS: 279 15:43:40 0.571619 0.141818 BFGS: 280 15:43:40 0.550571 0.138817 BFGS: 281 15:43:40 0.529972 0.135838 BFGS: 282 15:43:40 0.509819 0.132881 BFGS: 283 15:43:40 0.490107 0.129947 BFGS: 284 15:43:40 0.470833 0.127035 BFGS: 285 15:43:40 0.451995 0.124144 BFGS: 286 15:43:40 0.433589 0.121275 BFGS: 287 15:43:40 0.415612 0.118428 BFGS: 288 15:43:40 0.398060 0.115601 BFGS: 289 15:43:40 0.380930 0.112796 BFGS: 290 15:43:40 0.364220 0.110011 BFGS: 291 15:43:40 0.347926 0.107247 BFGS: 292 15:43:40 0.332045 0.104503 BFGS: 293 15:43:40 0.316574 0.101780 BFGS: 294 15:43:40 0.301510 0.099076 BFGS: 295 15:43:40 0.286850 0.096393 BFGS: 296 15:43:41 0.272591 0.093729 BFGS: 297 15:43:41 0.258730 0.091084 BFGS: 298 15:43:41 0.245265 0.088459 BFGS: 299 15:43:41 0.232192 0.085853 BFGS: 300 15:43:41 0.219508 0.083266 BFGS: 301 15:43:41 0.207211 0.080698 BFGS: 302 15:43:41 0.195297 0.078149 BFGS: 303 15:43:41 0.183765 0.075618 BFGS: 304 15:43:41 0.172611 0.073105 BFGS: 305 15:43:41 0.161833 0.070611 BFGS: 306 15:43:41 0.151427 0.068134 BFGS: 307 15:43:41 0.141391 0.065676 BFGS: 308 15:43:41 0.131723 0.063235 BFGS: 309 15:43:41 0.122420 0.060811 BFGS: 310 15:43:41 0.113479 0.058405 BFGS: 311 15:43:41 0.104898 0.056017 BFGS: 312 15:43:41 0.096673 0.053645 BFGS: 313 15:43:41 0.088803 0.051290 BFGS: 314 15:43:41 0.081285 0.048952 BFGS: 315 15:43:41 0.074117 0.046631 BFGS: 316 15:43:41 0.067295 0.044326 BFGS: 317 15:43:41 0.060818 0.042037 BFGS: 318 15:43:41 0.054683 0.039765 BFGS: 319 15:43:41 0.048888 0.037509 BFGS: 320 15:43:41 0.043430 0.035269 BFGS: 321 15:43:41 0.038307 0.033044 BFGS: 322 15:43:41 0.033516 0.030835 BFGS: 323 15:43:41 0.029055 0.028642 BFGS: 324 15:43:41 0.024923 0.026464 BFGS: 325 15:43:41 0.021115 0.024301 BFGS: 326 15:43:41 0.017631 0.022154 BFGS: 327 15:43:41 0.014468 0.020021 BFGS: 328 15:43:41 0.011624 0.017904 BFGS: 329 15:43:41 0.009097 0.015801 BFGS: 330 15:43:41 0.006883 0.013713 BFGS: 331 15:43:41 0.004982 0.011639 BFGS: 332 15:43:41 0.003391 0.009580 BFGS: 333 15:43:41 0.002107 0.007535 BFGS: 334 15:43:41 0.001130 0.005504 BFGS: 335 15:43:41 0.000456 0.003487 BFGS: 336 15:43:41 0.000083 0.001484 BFGS: 337 15:43:41 0.000000 0.000009 BFGS: 338 15:43:41 0.000000 0.000000 BFGS: 339 15:43:41 0.000000 0.000000 Minimization converged after 339 steps. Maximum force component: 1.4710915553336464e-32 eV/Angstrom Maximum stress component: 1.7989997026317886e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.94996651e-32 7.60632615e-33 2.32699627e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.16185984e-32] [5.00000000e-01 0.00000000e+00 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([[16.9740979141689, -6.732415656401228e-32, -1.6393972900922379e-31], [-8.61303814195923e-32, 16.9740979141689, 2.1489027390030796e-16], [-2.3319738765791493e-32, 2.148902739003076e-16, 16.9740979141689]]) forces = [[-1.63454617e-33 1.47109156e-32 1.30763694e-32] [ 1.08969745e-33 -5.44848724e-33 -3.81394107e-33] [-9.26242831e-33 -2.17939490e-33 4.35878979e-33] [ 1.03521258e-32 5.44848724e-34 1.36212181e-33] [-1.08969745e-33 -9.80727704e-33 -2.75829667e-33] [ 1.15099293e-32 9.80727704e-33 4.35878979e-33] [-5.17606288e-33 -2.72424362e-33 -5.44848724e-34] [ 7.62788214e-33 -8.17273086e-34 3.26909235e-33]] stress = [-1.79899970e-15 -1.79899970e-15 -1.79899970e-15 1.52226459e-31 -3.56505150e-36 -3.38730578e-52] 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