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 17:30:06 147.550351 22.1535 BFGS: 1 17:30:06 144.273200 21.5439 BFGS: 2 17:30:06 141.086603 20.9461 BFGS: 3 17:30:06 137.988806 20.3598 BFGS: 4 17:30:06 134.978098 19.7848 BFGS: 5 17:30:06 132.052810 19.2208 BFGS: 6 17:30:06 129.210378 18.6973 BFGS: 7 17:30:06 126.441339 18.2247 BFGS: 8 17:30:06 123.742534 17.7608 BFGS: 9 17:30:06 121.112661 17.3056 BFGS: 10 17:30:06 118.550448 16.8587 BFGS: 11 17:30:06 116.054652 16.4200 BFGS: 12 17:30:06 113.624057 15.9893 BFGS: 13 17:30:06 111.257479 15.5664 BFGS: 14 17:30:06 108.953757 15.1512 BFGS: 15 17:30:06 106.711759 14.7434 BFGS: 16 17:30:06 104.529381 14.3784 BFGS: 17 17:30:06 102.395154 14.0788 BFGS: 18 17:30:06 100.305484 13.7843 BFGS: 19 17:30:06 98.259601 13.4949 BFGS: 20 17:30:06 96.256754 13.2105 BFGS: 21 17:30:06 94.296210 12.9309 BFGS: 22 17:30:06 92.377250 12.6560 BFGS: 23 17:30:06 90.499170 12.3858 BFGS: 24 17:30:06 88.661282 12.1201 BFGS: 25 17:30:06 86.862911 11.8589 BFGS: 26 17:30:06 85.103399 11.6020 BFGS: 27 17:30:06 83.382100 11.3494 BFGS: 28 17:30:06 81.698380 11.1009 BFGS: 29 17:30:06 80.051621 10.8565 BFGS: 30 17:30:06 78.441216 10.6162 BFGS: 31 17:30:06 76.866571 10.3797 BFGS: 32 17:30:06 75.327105 10.1471 BFGS: 33 17:30:06 73.822247 9.9183 BFGS: 34 17:30:06 72.351438 9.6931 BFGS: 35 17:30:06 70.914131 9.4716 BFGS: 36 17:30:06 69.509790 9.2536 BFGS: 37 17:30:06 68.137889 9.0390 BFGS: 38 17:30:06 66.796851 8.8509 BFGS: 39 17:30:06 65.482058 8.6801 BFGS: 40 17:30:06 64.192685 8.5120 BFGS: 41 17:30:06 62.928342 8.3464 BFGS: 42 17:30:06 61.688644 8.1833 BFGS: 43 17:30:06 60.473215 8.0228 BFGS: 44 17:30:06 59.281687 7.8647 BFGS: 45 17:30:07 58.113695 7.7089 BFGS: 46 17:30:07 56.968886 7.5556 BFGS: 47 17:30:07 55.846910 7.4045 BFGS: 48 17:30:07 54.747425 7.2557 BFGS: 49 17:30:07 53.670095 7.1091 BFGS: 50 17:30:07 52.614591 6.9647 BFGS: 51 17:30:07 51.580589 6.8224 BFGS: 52 17:30:07 50.567771 6.6822 BFGS: 53 17:30:07 49.575826 6.5441 BFGS: 54 17:30:07 48.604448 6.4080 BFGS: 55 17:30:07 47.653336 6.2739 BFGS: 56 17:30:07 46.721228 6.1559 BFGS: 57 17:30:07 45.806465 6.0412 BFGS: 58 17:30:07 44.908786 5.9281 BFGS: 59 17:30:07 44.027949 5.8166 BFGS: 60 17:30:07 43.163716 5.7067 BFGS: 61 17:30:07 42.315851 5.5984 BFGS: 62 17:30:07 41.484124 5.4916 BFGS: 63 17:30:07 40.668309 5.3862 BFGS: 64 17:30:07 39.868182 5.2824 BFGS: 65 17:30:07 39.083527 5.1799 BFGS: 66 17:30:07 38.314127 5.0790 BFGS: 67 17:30:07 37.559772 4.9794 BFGS: 68 17:30:07 36.820253 4.8811 BFGS: 69 17:30:07 36.095368 4.7842 BFGS: 70 17:30:07 35.384915 4.6887 BFGS: 71 17:30:07 34.688697 4.5944 BFGS: 72 17:30:07 34.006521 4.5015 BFGS: 73 17:30:07 33.338196 4.4097 BFGS: 74 17:30:07 32.683535 4.3193 BFGS: 75 17:30:07 32.042354 4.2300 BFGS: 76 17:30:07 31.414471 4.1420 BFGS: 77 17:30:07 30.799708 4.0551 BFGS: 78 17:30:07 30.197891 3.9693 BFGS: 79 17:30:07 29.608846 3.8848 BFGS: 80 17:30:07 29.032405 3.8013 BFGS: 81 17:30:07 28.468402 3.7189 BFGS: 82 17:30:07 27.916671 3.6377 BFGS: 83 17:30:07 27.377051 3.5574 BFGS: 84 17:30:07 26.849385 3.4783 BFGS: 85 17:30:07 26.333516 3.4001 BFGS: 86 17:30:07 25.829290 3.3230 BFGS: 87 17:30:07 25.336557 3.2469 BFGS: 88 17:30:07 24.855167 3.1718 BFGS: 89 17:30:07 24.384974 3.0976 BFGS: 90 17:30:07 23.925834 3.0244 BFGS: 91 17:30:07 23.477606 2.9521 BFGS: 92 17:30:07 23.040150 2.8808 BFGS: 93 17:30:07 22.613329 2.8103 BFGS: 94 17:30:07 22.197008 2.7408 BFGS: 95 17:30:07 21.791053 2.6721 BFGS: 96 17:30:07 21.395333 2.6043 BFGS: 97 17:30:07 21.009721 2.5373 BFGS: 98 17:30:07 20.634088 2.4712 BFGS: 99 17:30:07 20.268310 2.4059 BFGS: 100 17:30:07 19.911708 2.3542 BFGS: 101 17:30:08 19.561750 2.3120 BFGS: 102 17:30:08 19.218074 2.2704 BFGS: 103 17:30:08 18.880605 2.2293 BFGS: 104 17:30:08 18.549269 2.1886 BFGS: 105 17:30:08 18.223991 2.1485 BFGS: 106 17:30:08 17.904701 2.1088 BFGS: 107 17:30:08 17.591325 2.0696 BFGS: 108 17:30:08 17.283795 2.0309 BFGS: 109 17:30:08 16.982041 1.9926 BFGS: 110 17:30:08 16.685995 1.9548 BFGS: 111 17:30:08 16.395590 1.9174 BFGS: 112 17:30:08 16.110759 1.8804 BFGS: 113 17:30:08 15.831439 1.8439 BFGS: 114 17:30:08 15.557563 1.8078 BFGS: 115 17:30:08 15.289069 1.7722 BFGS: 116 17:30:08 15.025895 1.7369 BFGS: 117 17:30:08 14.767978 1.7021 BFGS: 118 17:30:08 14.515259 1.6676 BFGS: 119 17:30:08 14.267677 1.6336 BFGS: 120 17:30:08 14.025174 1.5999 BFGS: 121 17:30:08 13.787691 1.5666 BFGS: 122 17:30:08 13.555172 1.5337 BFGS: 123 17:30:08 13.327558 1.5012 BFGS: 124 17:30:08 13.104796 1.4690 BFGS: 125 17:30:08 12.886830 1.4372 BFGS: 126 17:30:08 12.673605 1.4058 BFGS: 127 17:30:08 12.465069 1.3747 BFGS: 128 17:30:08 12.261169 1.3440 BFGS: 129 17:30:08 12.061852 1.3136 BFGS: 130 17:30:08 11.867068 1.2836 BFGS: 131 17:30:08 11.676767 1.2539 BFGS: 132 17:30:08 11.490897 1.2245 BFGS: 133 17:30:08 11.309410 1.1954 BFGS: 134 17:30:08 11.132258 1.1667 BFGS: 135 17:30:08 10.959393 1.1383 BFGS: 136 17:30:08 10.790767 1.1101 BFGS: 137 17:30:08 10.626334 1.0823 BFGS: 138 17:30:08 10.466049 1.0548 BFGS: 139 17:30:08 10.309865 1.0277 BFGS: 140 17:30:08 10.157739 1.0008 BFGS: 141 17:30:08 10.009625 0.9741 BFGS: 142 17:30:08 9.865481 0.9478 BFGS: 143 17:30:08 9.725264 0.9218 BFGS: 144 17:30:08 9.588931 0.8960 BFGS: 145 17:30:08 9.455667 0.8833 BFGS: 146 17:30:08 9.323888 0.8738 BFGS: 147 17:30:08 9.193534 0.8643 BFGS: 148 17:30:08 9.064591 0.8549 BFGS: 149 17:30:08 8.937045 0.8457 BFGS: 150 17:30:08 8.810884 0.8365 BFGS: 151 17:30:08 8.686092 0.8274 BFGS: 152 17:30:08 8.562657 0.8184 BFGS: 153 17:30:08 8.440565 0.8095 BFGS: 154 17:30:08 8.319803 0.8007 BFGS: 155 17:30:08 8.200358 0.7919 BFGS: 156 17:30:08 8.082217 0.7833 BFGS: 157 17:30:09 7.965368 0.7747 BFGS: 158 17:30:09 7.849799 0.7662 BFGS: 159 17:30:09 7.735496 0.7578 BFGS: 160 17:30:09 7.622448 0.7495 BFGS: 161 17:30:09 7.510642 0.7413 BFGS: 162 17:30:09 7.400067 0.7331 BFGS: 163 17:30:09 7.290711 0.7250 BFGS: 164 17:30:09 7.182562 0.7170 BFGS: 165 17:30:09 7.075609 0.7091 BFGS: 166 17:30:09 6.969841 0.7012 BFGS: 167 17:30:09 6.865245 0.6934 BFGS: 168 17:30:09 6.761812 0.6857 BFGS: 169 17:30:09 6.659530 0.6781 BFGS: 170 17:30:09 6.558389 0.6705 BFGS: 171 17:30:09 6.458377 0.6630 BFGS: 172 17:30:09 6.359484 0.6556 BFGS: 173 17:30:09 6.261699 0.6482 BFGS: 174 17:30:09 6.165013 0.6409 BFGS: 175 17:30:09 6.069415 0.6337 BFGS: 176 17:30:09 5.974895 0.6266 BFGS: 177 17:30:09 5.881444 0.6195 BFGS: 178 17:30:09 5.789050 0.6125 BFGS: 179 17:30:09 5.697705 0.6055 BFGS: 180 17:30:09 5.607398 0.5986 BFGS: 181 17:30:09 5.518121 0.5918 BFGS: 182 17:30:09 5.429863 0.5850 BFGS: 183 17:30:09 5.342617 0.5783 BFGS: 184 17:30:09 5.256371 0.5717 BFGS: 185 17:30:09 5.171118 0.5651 BFGS: 186 17:30:09 5.086848 0.5585 BFGS: 187 17:30:09 5.003552 0.5521 BFGS: 188 17:30:09 4.921222 0.5457 BFGS: 189 17:30:09 4.839849 0.5393 BFGS: 190 17:30:09 4.759424 0.5330 BFGS: 191 17:30:09 4.679939 0.5268 BFGS: 192 17:30:09 4.601385 0.5206 BFGS: 193 17:30:09 4.523754 0.5145 BFGS: 194 17:30:09 4.447038 0.5084 BFGS: 195 17:30:09 4.371229 0.5024 BFGS: 196 17:30:09 4.296318 0.4964 BFGS: 197 17:30:09 4.222298 0.4905 BFGS: 198 17:30:09 4.149161 0.4847 BFGS: 199 17:30:09 4.076899 0.4788 BFGS: 200 17:30:09 4.005505 0.4731 BFGS: 201 17:30:09 3.934970 0.4674 BFGS: 202 17:30:09 3.865287 0.4617 BFGS: 203 17:30:09 3.796449 0.4561 BFGS: 204 17:30:09 3.728449 0.4506 BFGS: 205 17:30:09 3.661279 0.4451 BFGS: 206 17:30:09 3.594931 0.4396 BFGS: 207 17:30:09 3.529400 0.4342 BFGS: 208 17:30:09 3.464677 0.4288 BFGS: 209 17:30:09 3.400756 0.4235 BFGS: 210 17:30:09 3.337630 0.4182 BFGS: 211 17:30:09 3.275292 0.4130 BFGS: 212 17:30:09 3.213736 0.4078 BFGS: 213 17:30:10 3.152954 0.4026 BFGS: 214 17:30:10 3.092940 0.3975 BFGS: 215 17:30:10 3.033687 0.3925 BFGS: 216 17:30:10 2.975190 0.3875 BFGS: 217 17:30:10 2.917441 0.3825 BFGS: 218 17:30:10 2.860434 0.3776 BFGS: 219 17:30:10 2.804163 0.3727 BFGS: 220 17:30:10 2.748623 0.3679 BFGS: 221 17:30:10 2.693805 0.3630 BFGS: 222 17:30:10 2.639706 0.3583 BFGS: 223 17:30:10 2.586317 0.3536 BFGS: 224 17:30:10 2.533635 0.3489 BFGS: 225 17:30:10 2.481652 0.3442 BFGS: 226 17:30:10 2.430363 0.3396 BFGS: 227 17:30:10 2.379762 0.3351 BFGS: 228 17:30:10 2.329844 0.3305 BFGS: 229 17:30:10 2.280602 0.3260 BFGS: 230 17:30:10 2.232032 0.3216 BFGS: 231 17:30:10 2.184127 0.3172 BFGS: 232 17:30:10 2.136883 0.3128 BFGS: 233 17:30:10 2.090293 0.3084 BFGS: 234 17:30:10 2.044352 0.3041 BFGS: 235 17:30:10 1.999056 0.2998 BFGS: 236 17:30:10 1.954398 0.2956 BFGS: 237 17:30:10 1.910374 0.2914 BFGS: 238 17:30:10 1.866978 0.2872 BFGS: 239 17:30:10 1.824206 0.2831 BFGS: 240 17:30:10 1.782051 0.2790 BFGS: 241 17:30:10 1.740511 0.2749 BFGS: 242 17:30:10 1.699578 0.2709 BFGS: 243 17:30:10 1.659249 0.2669 BFGS: 244 17:30:10 1.619518 0.2629 BFGS: 245 17:30:10 1.580382 0.2589 BFGS: 246 17:30:10 1.541834 0.2550 BFGS: 247 17:30:10 1.503870 0.2512 BFGS: 248 17:30:10 1.466486 0.2473 BFGS: 249 17:30:10 1.429677 0.2435 BFGS: 250 17:30:10 1.393439 0.2397 BFGS: 251 17:30:10 1.357767 0.2359 BFGS: 252 17:30:10 1.322655 0.2322 BFGS: 253 17:30:10 1.288101 0.2285 BFGS: 254 17:30:10 1.254100 0.2248 BFGS: 255 17:30:10 1.220646 0.2212 BFGS: 256 17:30:10 1.187737 0.2176 BFGS: 257 17:30:10 1.155367 0.2140 BFGS: 258 17:30:10 1.123533 0.2105 BFGS: 259 17:30:10 1.092230 0.2069 BFGS: 260 17:30:10 1.061454 0.2034 BFGS: 261 17:30:10 1.031201 0.2000 BFGS: 262 17:30:10 1.001467 0.1965 BFGS: 263 17:30:10 0.972248 0.1931 BFGS: 264 17:30:10 0.943539 0.1897 BFGS: 265 17:30:10 0.915338 0.1863 BFGS: 266 17:30:10 0.887639 0.1830 BFGS: 267 17:30:10 0.860440 0.1797 BFGS: 268 17:30:11 0.833736 0.1764 BFGS: 269 17:30:11 0.807524 0.1731 BFGS: 270 17:30:11 0.781799 0.1699 BFGS: 271 17:30:11 0.756558 0.1667 BFGS: 272 17:30:11 0.731798 0.1635 BFGS: 273 17:30:11 0.707514 0.1603 BFGS: 274 17:30:11 0.683703 0.1572 BFGS: 275 17:30:11 0.660361 0.1541 BFGS: 276 17:30:11 0.637486 0.1510 BFGS: 277 17:30:11 0.615072 0.1479 BFGS: 278 17:30:11 0.593118 0.1448 BFGS: 279 17:30:11 0.571619 0.1418 BFGS: 280 17:30:11 0.550571 0.1388 BFGS: 281 17:30:11 0.529972 0.1358 BFGS: 282 17:30:11 0.509819 0.1329 BFGS: 283 17:30:11 0.490107 0.1299 BFGS: 284 17:30:11 0.470833 0.1270 BFGS: 285 17:30:11 0.451995 0.1241 BFGS: 286 17:30:11 0.433589 0.1213 BFGS: 287 17:30:11 0.415612 0.1184 BFGS: 288 17:30:11 0.398060 0.1156 BFGS: 289 17:30:11 0.380930 0.1128 BFGS: 290 17:30:11 0.364220 0.1100 BFGS: 291 17:30:11 0.347926 0.1072 BFGS: 292 17:30:11 0.332045 0.1045 BFGS: 293 17:30:11 0.316574 0.1018 BFGS: 294 17:30:11 0.301510 0.0991 BFGS: 295 17:30:11 0.286850 0.0964 BFGS: 296 17:30:11 0.272591 0.0937 BFGS: 297 17:30:11 0.258730 0.0911 BFGS: 298 17:30:11 0.245265 0.0885 BFGS: 299 17:30:11 0.232192 0.0859 BFGS: 300 17:30:11 0.219508 0.0833 BFGS: 301 17:30:11 0.207211 0.0807 BFGS: 302 17:30:11 0.195297 0.0781 BFGS: 303 17:30:11 0.183765 0.0756 BFGS: 304 17:30:11 0.172611 0.0731 BFGS: 305 17:30:11 0.161833 0.0706 BFGS: 306 17:30:11 0.151427 0.0681 BFGS: 307 17:30:11 0.141391 0.0657 BFGS: 308 17:30:11 0.131723 0.0632 BFGS: 309 17:30:11 0.122420 0.0608 BFGS: 310 17:30:11 0.113479 0.0584 BFGS: 311 17:30:11 0.104898 0.0560 BFGS: 312 17:30:11 0.096673 0.0536 BFGS: 313 17:30:11 0.088803 0.0513 BFGS: 314 17:30:11 0.081285 0.0490 BFGS: 315 17:30:11 0.074117 0.0466 BFGS: 316 17:30:11 0.067295 0.0443 BFGS: 317 17:30:11 0.060818 0.0420 BFGS: 318 17:30:11 0.054683 0.0398 BFGS: 319 17:30:11 0.048888 0.0375 BFGS: 320 17:30:11 0.043430 0.0353 BFGS: 321 17:30:11 0.038307 0.0330 BFGS: 322 17:30:11 0.033516 0.0308 BFGS: 323 17:30:11 0.029055 0.0286 BFGS: 324 17:30:11 0.024923 0.0265 BFGS: 325 17:30:12 0.021115 0.0243 BFGS: 326 17:30:12 0.017631 0.0222 BFGS: 327 17:30:12 0.014468 0.0200 BFGS: 328 17:30:12 0.011624 0.0179 BFGS: 329 17:30:12 0.009097 0.0158 BFGS: 330 17:30:12 0.006883 0.0137 BFGS: 331 17:30:12 0.004982 0.0116 BFGS: 332 17:30:12 0.003391 0.0096 BFGS: 333 17:30:12 0.002107 0.0075 BFGS: 334 17:30:12 0.001130 0.0055 BFGS: 335 17:30:12 0.000456 0.0035 BFGS: 336 17:30:12 0.000083 0.0015 BFGS: 337 17:30:12 0.000000 0.0000 BFGS: 338 17:30:12 0.000000 0.0000 BFGS: 339 17:30:12 0.000000 0.0000 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