element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 15:32:18 179.879172 17.849328 BFGS: 1 15:32:18 177.226132 17.525246 BFGS: 2 15:32:18 174.621387 17.205380 BFGS: 3 15:32:18 172.064310 16.889660 BFGS: 4 15:32:18 169.554285 16.578016 BFGS: 5 15:32:18 167.090704 16.270383 BFGS: 6 15:32:18 164.672972 15.966693 BFGS: 7 15:32:18 162.300502 15.666884 BFGS: 8 15:32:18 159.970502 15.403410 BFGS: 9 15:32:18 157.679292 15.146593 BFGS: 10 15:32:18 155.426363 14.892985 BFGS: 11 15:32:18 153.211238 14.642536 BFGS: 12 15:32:18 151.033446 14.395196 BFGS: 13 15:32:18 148.892526 14.150914 BFGS: 14 15:32:18 146.788021 13.909644 BFGS: 15 15:32:18 144.719484 13.671338 BFGS: 16 15:32:18 142.686473 13.435951 BFGS: 17 15:32:18 140.688555 13.203436 BFGS: 18 15:32:18 138.725301 12.973749 BFGS: 19 15:32:18 136.796291 12.746848 BFGS: 20 15:32:18 134.901109 12.522688 BFGS: 21 15:32:18 133.039349 12.301230 BFGS: 22 15:32:18 131.210607 12.082430 BFGS: 23 15:32:18 129.413479 11.880887 BFGS: 24 15:32:18 127.646214 11.683044 BFGS: 25 15:32:18 125.908449 11.487538 BFGS: 26 15:32:18 124.199837 11.294335 BFGS: 27 15:32:18 122.520035 11.103400 BFGS: 28 15:32:18 120.868705 10.914700 BFGS: 29 15:32:18 119.245515 10.728203 BFGS: 30 15:32:18 117.650136 10.543874 BFGS: 31 15:32:18 116.082245 10.361684 BFGS: 32 15:32:18 114.541525 10.181601 BFGS: 33 15:32:18 113.027661 10.003594 BFGS: 34 15:32:18 111.540344 9.827633 BFGS: 35 15:32:18 110.079270 9.653690 BFGS: 36 15:32:18 108.644137 9.481734 BFGS: 37 15:32:18 107.234651 9.311738 BFGS: 38 15:32:18 105.850519 9.143673 BFGS: 39 15:32:18 104.491454 8.977512 BFGS: 40 15:32:18 103.157172 8.813229 BFGS: 41 15:32:18 101.845502 8.681422 BFGS: 42 15:32:18 100.552587 8.557668 BFGS: 43 15:32:18 99.278133 8.435267 BFGS: 44 15:32:18 98.021940 8.314201 BFGS: 45 15:32:18 96.783807 8.194450 BFGS: 46 15:32:18 95.563540 8.075998 BFGS: 47 15:32:18 94.360944 7.958827 BFGS: 48 15:32:18 93.175828 7.842918 BFGS: 49 15:32:18 92.008006 7.728256 BFGS: 50 15:32:18 90.857290 7.614823 BFGS: 51 15:32:18 89.723498 7.502603 BFGS: 52 15:32:18 88.606449 7.391580 BFGS: 53 15:32:18 87.505965 7.281737 BFGS: 54 15:32:18 86.421869 7.173059 BFGS: 55 15:32:19 85.353989 7.065531 BFGS: 56 15:32:19 84.302153 6.959138 BFGS: 57 15:32:19 83.266192 6.853864 BFGS: 58 15:32:19 82.245939 6.749694 BFGS: 59 15:32:19 81.241229 6.646615 BFGS: 60 15:32:19 80.251900 6.544612 BFGS: 61 15:32:19 79.277792 6.443671 BFGS: 62 15:32:19 78.318746 6.343778 BFGS: 63 15:32:19 77.374440 6.250894 BFGS: 64 15:32:19 76.442962 6.168951 BFGS: 65 15:32:19 75.523713 6.087838 BFGS: 66 15:32:19 74.616569 6.007544 BFGS: 67 15:32:19 73.721409 5.928060 BFGS: 68 15:32:19 72.838111 5.849374 BFGS: 69 15:32:19 71.966557 5.771476 BFGS: 70 15:32:19 71.106629 5.694358 BFGS: 71 15:32:19 70.258211 5.618009 BFGS: 72 15:32:19 69.421188 5.542419 BFGS: 73 15:32:19 68.595448 5.467580 BFGS: 74 15:32:19 67.780877 5.393482 BFGS: 75 15:32:19 66.977366 5.320115 BFGS: 76 15:32:19 66.184806 5.247471 BFGS: 77 15:32:19 65.403089 5.175541 BFGS: 78 15:32:19 64.632109 5.104316 BFGS: 79 15:32:19 63.871759 5.033788 BFGS: 80 15:32:19 63.121938 4.963948 BFGS: 81 15:32:19 62.382541 4.894788 BFGS: 82 15:32:19 61.653468 4.826299 BFGS: 83 15:32:19 60.934618 4.758474 BFGS: 84 15:32:19 60.225892 4.691304 BFGS: 85 15:32:19 59.527194 4.624782 BFGS: 86 15:32:19 58.838426 4.558900 BFGS: 87 15:32:19 58.159492 4.493650 BFGS: 88 15:32:19 57.490299 4.429024 BFGS: 89 15:32:19 56.830754 4.365016 BFGS: 90 15:32:19 56.180764 4.301618 BFGS: 91 15:32:19 55.540238 4.238823 BFGS: 92 15:32:19 54.908848 4.183143 BFGS: 93 15:32:19 54.285010 4.134773 BFGS: 94 15:32:19 53.668394 4.086848 BFGS: 95 15:32:19 53.058933 4.039364 BFGS: 96 15:32:19 52.456563 3.992315 BFGS: 97 15:32:19 51.861217 3.945698 BFGS: 98 15:32:19 51.272832 3.899506 BFGS: 99 15:32:19 50.691344 3.853736 BFGS: 100 15:32:19 50.116690 3.808381 BFGS: 101 15:32:19 49.548809 3.763439 BFGS: 102 15:32:19 48.987638 3.718903 BFGS: 103 15:32:19 48.433118 3.674769 BFGS: 104 15:32:19 47.885188 3.631034 BFGS: 105 15:32:19 47.343788 3.587691 BFGS: 106 15:32:19 46.808861 3.544738 BFGS: 107 15:32:19 46.280347 3.502169 BFGS: 108 15:32:19 45.758191 3.459981 BFGS: 109 15:32:19 45.242334 3.418169 BFGS: 110 15:32:19 44.732722 3.376728 BFGS: 111 15:32:19 44.229297 3.335656 BFGS: 112 15:32:19 43.732007 3.294947 BFGS: 113 15:32:19 43.240795 3.254598 BFGS: 114 15:32:19 42.755609 3.214605 BFGS: 115 15:32:19 42.276396 3.174964 BFGS: 116 15:32:19 41.803103 3.135671 BFGS: 117 15:32:19 41.335677 3.096722 BFGS: 118 15:32:19 40.874069 3.058114 BFGS: 119 15:32:19 40.418226 3.019843 BFGS: 120 15:32:19 39.968099 2.981905 BFGS: 121 15:32:19 39.523638 2.944297 BFGS: 122 15:32:19 39.084793 2.907015 BFGS: 123 15:32:19 38.651517 2.870056 BFGS: 124 15:32:19 38.223761 2.833415 BFGS: 125 15:32:19 37.801477 2.797091 BFGS: 126 15:32:19 37.384618 2.761078 BFGS: 127 15:32:19 36.973138 2.725375 BFGS: 128 15:32:19 36.566990 2.689978 BFGS: 129 15:32:19 36.166129 2.654883 BFGS: 130 15:32:19 35.770510 2.620087 BFGS: 131 15:32:19 35.380037 2.587506 BFGS: 132 15:32:19 34.994081 2.558608 BFGS: 133 15:32:20 34.612442 2.529951 BFGS: 134 15:32:20 34.235084 2.501532 BFGS: 135 15:32:20 33.861971 2.473350 BFGS: 136 15:32:20 33.493067 2.445402 BFGS: 137 15:32:20 33.128338 2.417685 BFGS: 138 15:32:20 32.767750 2.390197 BFGS: 139 15:32:20 32.411268 2.362936 BFGS: 140 15:32:20 32.058858 2.335899 BFGS: 141 15:32:20 31.710487 2.309084 BFGS: 142 15:32:20 31.366122 2.282490 BFGS: 143 15:32:20 31.025729 2.256112 BFGS: 144 15:32:20 30.689277 2.229950 BFGS: 145 15:32:20 30.356733 2.204002 BFGS: 146 15:32:20 30.028066 2.178264 BFGS: 147 15:32:20 29.703244 2.152735 BFGS: 148 15:32:20 29.382235 2.127413 BFGS: 149 15:32:20 29.065010 2.102296 BFGS: 150 15:32:20 28.751536 2.077381 BFGS: 151 15:32:20 28.441785 2.052667 BFGS: 152 15:32:20 28.135726 2.028152 BFGS: 153 15:32:20 27.833330 2.003834 BFGS: 154 15:32:20 27.534566 1.979710 BFGS: 155 15:32:20 27.239407 1.955779 BFGS: 156 15:32:20 26.947823 1.932039 BFGS: 157 15:32:20 26.659786 1.908488 BFGS: 158 15:32:20 26.375267 1.885124 BFGS: 159 15:32:20 26.094239 1.861945 BFGS: 160 15:32:20 25.816675 1.838950 BFGS: 161 15:32:20 25.542545 1.816137 BFGS: 162 15:32:20 25.271824 1.793503 BFGS: 163 15:32:20 25.004485 1.771048 BFGS: 164 15:32:20 24.740501 1.748769 BFGS: 165 15:32:20 24.479846 1.726665 BFGS: 166 15:32:20 24.222493 1.704734 BFGS: 167 15:32:20 23.968417 1.682974 BFGS: 168 15:32:20 23.717592 1.661384 BFGS: 169 15:32:20 23.469993 1.639962 BFGS: 170 15:32:20 23.225595 1.618707 BFGS: 171 15:32:20 22.984373 1.597616 BFGS: 172 15:32:20 22.746302 1.576689 BFGS: 173 15:32:20 22.511358 1.555923 BFGS: 174 15:32:20 22.279517 1.535318 BFGS: 175 15:32:20 22.050755 1.514871 BFGS: 176 15:32:20 21.825048 1.494581 BFGS: 177 15:32:20 21.602373 1.474447 BFGS: 178 15:32:20 21.382706 1.454468 BFGS: 179 15:32:20 21.166025 1.434641 BFGS: 180 15:32:20 20.952306 1.414965 BFGS: 181 15:32:20 20.741528 1.395439 BFGS: 182 15:32:20 20.533667 1.376061 BFGS: 183 15:32:20 20.328702 1.356831 BFGS: 184 15:32:20 20.126610 1.337746 BFGS: 185 15:32:20 19.927371 1.318806 BFGS: 186 15:32:20 19.730961 1.300009 BFGS: 187 15:32:20 19.537361 1.281353 BFGS: 188 15:32:20 19.346548 1.263004 BFGS: 189 15:32:20 19.157877 1.252620 BFGS: 190 15:32:20 18.970758 1.242310 BFGS: 191 15:32:20 18.785181 1.232074 BFGS: 192 15:32:20 18.601133 1.221910 BFGS: 193 15:32:20 18.418604 1.211818 BFGS: 194 15:32:20 18.237584 1.201798 BFGS: 195 15:32:20 18.058061 1.191849 BFGS: 196 15:32:20 17.880025 1.181970 BFGS: 197 15:32:20 17.703466 1.172161 BFGS: 198 15:32:20 17.528374 1.162420 BFGS: 199 15:32:20 17.354737 1.152749 BFGS: 200 15:32:20 17.182546 1.143144 BFGS: 201 15:32:20 17.011790 1.133607 BFGS: 202 15:32:20 16.842460 1.124137 BFGS: 203 15:32:20 16.674546 1.114733 BFGS: 204 15:32:20 16.508037 1.105394 BFGS: 205 15:32:20 16.342924 1.096120 BFGS: 206 15:32:20 16.179197 1.086911 BFGS: 207 15:32:20 16.016848 1.077765 BFGS: 208 15:32:20 15.855865 1.068683 BFGS: 209 15:32:20 15.696240 1.059663 BFGS: 210 15:32:20 15.537963 1.050705 BFGS: 211 15:32:20 15.381025 1.041809 BFGS: 212 15:32:20 15.225417 1.032974 BFGS: 213 15:32:20 15.071130 1.024200 BFGS: 214 15:32:20 14.918154 1.015486 BFGS: 215 15:32:20 14.766481 1.006831 BFGS: 216 15:32:20 14.616102 0.998235 BFGS: 217 15:32:20 14.467008 0.989698 BFGS: 218 15:32:20 14.319190 0.981219 BFGS: 219 15:32:20 14.172639 0.972797 BFGS: 220 15:32:21 14.027348 0.964433 BFGS: 221 15:32:21 13.883306 0.956125 BFGS: 222 15:32:21 13.740507 0.947873 BFGS: 223 15:32:21 13.598942 0.939677 BFGS: 224 15:32:21 13.458601 0.931536 BFGS: 225 15:32:21 13.319478 0.923449 BFGS: 226 15:32:21 13.181564 0.915417 BFGS: 227 15:32:21 13.044850 0.907439 BFGS: 228 15:32:21 12.909330 0.899514 BFGS: 229 15:32:21 12.774993 0.891642 BFGS: 230 15:32:21 12.641834 0.883823 BFGS: 231 15:32:21 12.509844 0.876055 BFGS: 232 15:32:21 12.379015 0.868339 BFGS: 233 15:32:21 12.249340 0.860675 BFGS: 234 15:32:21 12.120810 0.853061 BFGS: 235 15:32:21 11.993419 0.845497 BFGS: 236 15:32:21 11.867159 0.837983 BFGS: 237 15:32:21 11.742021 0.830519 BFGS: 238 15:32:21 11.618000 0.823104 BFGS: 239 15:32:21 11.495088 0.815738 BFGS: 240 15:32:21 11.373277 0.808420 BFGS: 241 15:32:21 11.252560 0.801149 BFGS: 242 15:32:21 11.132929 0.793927 BFGS: 243 15:32:21 11.014379 0.786751 BFGS: 244 15:32:21 10.896902 0.779623 BFGS: 245 15:32:21 10.780490 0.772540 BFGS: 246 15:32:21 10.665137 0.765504 BFGS: 247 15:32:21 10.550836 0.758513 BFGS: 248 15:32:21 10.437581 0.751568 BFGS: 249 15:32:21 10.325364 0.744667 BFGS: 250 15:32:21 10.214179 0.737811 BFGS: 251 15:32:21 10.104018 0.731000 BFGS: 252 15:32:21 9.994876 0.724232 BFGS: 253 15:32:21 9.886747 0.717507 BFGS: 254 15:32:21 9.779622 0.710826 BFGS: 255 15:32:21 9.673497 0.704187 BFGS: 256 15:32:21 9.568364 0.697591 BFGS: 257 15:32:21 9.464217 0.691037 BFGS: 258 15:32:21 9.361050 0.684525 BFGS: 259 15:32:21 9.258857 0.678054 BFGS: 260 15:32:21 9.157632 0.671625 BFGS: 261 15:32:21 9.057368 0.665236 BFGS: 262 15:32:21 8.958059 0.658888 BFGS: 263 15:32:21 8.859700 0.652580 BFGS: 264 15:32:21 8.762283 0.646311 BFGS: 265 15:32:21 8.665804 0.640083 BFGS: 266 15:32:21 8.570256 0.633893 BFGS: 267 15:32:21 8.475634 0.627743 BFGS: 268 15:32:21 8.381932 0.621631 BFGS: 269 15:32:21 8.289143 0.615557 BFGS: 270 15:32:21 8.197263 0.609521 BFGS: 271 15:32:21 8.106285 0.603523 BFGS: 272 15:32:21 8.016204 0.597563 BFGS: 273 15:32:21 7.927014 0.591640 BFGS: 274 15:32:21 7.838710 0.585753 BFGS: 275 15:32:21 7.751286 0.579903 BFGS: 276 15:32:21 7.664737 0.574090 BFGS: 277 15:32:21 7.579058 0.568312 BFGS: 278 15:32:21 7.494242 0.562570 BFGS: 279 15:32:21 7.410285 0.556864 BFGS: 280 15:32:21 7.327181 0.551193 BFGS: 281 15:32:21 7.244925 0.545556 BFGS: 282 15:32:21 7.163512 0.539955 BFGS: 283 15:32:21 7.082937 0.534388 BFGS: 284 15:32:21 7.003194 0.528855 BFGS: 285 15:32:21 6.924209 0.524469 BFGS: 286 15:32:21 6.845850 0.520329 BFGS: 287 15:32:21 6.768109 0.516214 BFGS: 288 15:32:21 6.690984 0.512124 BFGS: 289 15:32:21 6.614471 0.508058 BFGS: 290 15:32:21 6.538566 0.504017 BFGS: 291 15:32:21 6.463265 0.499999 BFGS: 292 15:32:21 6.388565 0.496005 BFGS: 293 15:32:21 6.314462 0.492035 BFGS: 294 15:32:21 6.240953 0.488088 BFGS: 295 15:32:21 6.168034 0.484165 BFGS: 296 15:32:21 6.095702 0.480265 BFGS: 297 15:32:21 6.023954 0.476387 BFGS: 298 15:32:21 5.952785 0.472533 BFGS: 299 15:32:21 5.882193 0.468701 BFGS: 300 15:32:21 5.812174 0.464892 BFGS: 301 15:32:21 5.742724 0.461105 BFGS: 302 15:32:21 5.673841 0.457340 BFGS: 303 15:32:21 5.605521 0.453597 BFGS: 304 15:32:21 5.537761 0.449876 BFGS: 305 15:32:21 5.470557 0.446177 BFGS: 306 15:32:22 5.403907 0.442499 BFGS: 307 15:32:22 5.337806 0.438842 BFGS: 308 15:32:22 5.272253 0.435207 BFGS: 309 15:32:22 5.207243 0.431593 BFGS: 310 15:32:22 5.142774 0.427999 BFGS: 311 15:32:22 5.078842 0.424427 BFGS: 312 15:32:22 5.015445 0.420875 BFGS: 313 15:32:22 4.952579 0.417343 BFGS: 314 15:32:22 4.890241 0.413832 BFGS: 315 15:32:22 4.828428 0.410341 BFGS: 316 15:32:22 4.767138 0.406870 BFGS: 317 15:32:22 4.706366 0.403419 BFGS: 318 15:32:22 4.646111 0.399987 BFGS: 319 15:32:22 4.586369 0.396576 BFGS: 320 15:32:22 4.527137 0.393183 BFGS: 321 15:32:22 4.468413 0.389810 BFGS: 322 15:32:22 4.410193 0.386456 BFGS: 323 15:32:22 4.352475 0.383121 BFGS: 324 15:32:22 4.295256 0.379805 BFGS: 325 15:32:22 4.238533 0.376508 BFGS: 326 15:32:22 4.182302 0.373230 BFGS: 327 15:32:22 4.126563 0.369970 BFGS: 328 15:32:22 4.071311 0.366728 BFGS: 329 15:32:22 4.016543 0.363505 BFGS: 330 15:32:22 3.962258 0.360300 BFGS: 331 15:32:22 3.908452 0.357113 BFGS: 332 15:32:22 3.855123 0.353943 BFGS: 333 15:32:22 3.802269 0.350792 BFGS: 334 15:32:22 3.749885 0.347658 BFGS: 335 15:32:22 3.697970 0.344541 BFGS: 336 15:32:22 3.646522 0.341442 BFGS: 337 15:32:22 3.595537 0.338361 BFGS: 338 15:32:22 3.545013 0.335296 BFGS: 339 15:32:22 3.494947 0.332249 BFGS: 340 15:32:22 3.445337 0.329218 BFGS: 341 15:32:22 3.396181 0.326204 BFGS: 342 15:32:22 3.347475 0.323207 BFGS: 343 15:32:22 3.299218 0.320226 BFGS: 344 15:32:22 3.251406 0.317262 BFGS: 345 15:32:22 3.204038 0.314314 BFGS: 346 15:32:22 3.157111 0.311383 BFGS: 347 15:32:22 3.110623 0.308467 BFGS: 348 15:32:22 3.064570 0.305568 BFGS: 349 15:32:22 3.018951 0.302685 BFGS: 350 15:32:22 2.973764 0.299817 BFGS: 351 15:32:22 2.929006 0.296965 BFGS: 352 15:32:22 2.884674 0.294128 BFGS: 353 15:32:22 2.840766 0.291307 BFGS: 354 15:32:22 2.797281 0.288502 BFGS: 355 15:32:22 2.754215 0.285712 BFGS: 356 15:32:22 2.711567 0.282936 BFGS: 357 15:32:22 2.669333 0.280176 BFGS: 358 15:32:22 2.627513 0.277431 BFGS: 359 15:32:22 2.586103 0.274701 BFGS: 360 15:32:22 2.545102 0.271985 BFGS: 361 15:32:22 2.504507 0.269285 BFGS: 362 15:32:22 2.464316 0.266598 BFGS: 363 15:32:22 2.424527 0.263927 BFGS: 364 15:32:22 2.385137 0.261269 BFGS: 365 15:32:22 2.346145 0.258626 BFGS: 366 15:32:22 2.307549 0.255997 BFGS: 367 15:32:22 2.269345 0.253382 BFGS: 368 15:32:22 2.231533 0.250781 BFGS: 369 15:32:22 2.194110 0.248195 BFGS: 370 15:32:22 2.157074 0.245621 BFGS: 371 15:32:22 2.120423 0.243062 BFGS: 372 15:32:22 2.084155 0.240516 BFGS: 373 15:32:22 2.048267 0.237984 BFGS: 374 15:32:22 2.012759 0.235465 BFGS: 375 15:32:22 1.977627 0.232960 BFGS: 376 15:32:22 1.942870 0.230468 BFGS: 377 15:32:22 1.908486 0.227989 BFGS: 378 15:32:22 1.874473 0.225523 BFGS: 379 15:32:22 1.840829 0.223070 BFGS: 380 15:32:22 1.807551 0.220630 BFGS: 381 15:32:22 1.774639 0.218203 BFGS: 382 15:32:22 1.742089 0.215789 BFGS: 383 15:32:22 1.709901 0.213388 BFGS: 384 15:32:22 1.678073 0.210999 BFGS: 385 15:32:22 1.646601 0.208622 BFGS: 386 15:32:22 1.615485 0.206258 BFGS: 387 15:32:22 1.584723 0.203907 BFGS: 388 15:32:22 1.554313 0.201567 BFGS: 389 15:32:22 1.524252 0.199240 BFGS: 390 15:32:22 1.494540 0.196925 BFGS: 391 15:32:22 1.465174 0.194622 BFGS: 392 15:32:22 1.436152 0.192331 BFGS: 393 15:32:23 1.407474 0.190052 BFGS: 394 15:32:23 1.379136 0.187785 BFGS: 395 15:32:23 1.351138 0.185530 BFGS: 396 15:32:23 1.323477 0.183286 BFGS: 397 15:32:23 1.296151 0.181054 BFGS: 398 15:32:23 1.269160 0.178833 BFGS: 399 15:32:23 1.242501 0.176624 BFGS: 400 15:32:23 1.216172 0.174426 BFGS: 401 15:32:23 1.190173 0.172239 BFGS: 402 15:32:23 1.164500 0.170064 BFGS: 403 15:32:23 1.139153 0.167900 BFGS: 404 15:32:23 1.114130 0.165746 BFGS: 405 15:32:23 1.089429 0.163604 BFGS: 406 15:32:23 1.065048 0.161473 BFGS: 407 15:32:23 1.040986 0.159353 BFGS: 408 15:32:23 1.017241 0.157244 BFGS: 409 15:32:23 0.993812 0.155145 BFGS: 410 15:32:23 0.970697 0.153057 BFGS: 411 15:32:23 0.947895 0.150979 BFGS: 412 15:32:23 0.925403 0.148913 BFGS: 413 15:32:23 0.903221 0.146856 BFGS: 414 15:32:23 0.881346 0.144810 BFGS: 415 15:32:23 0.859777 0.142775 BFGS: 416 15:32:23 0.838513 0.140749 BFGS: 417 15:32:23 0.817552 0.138734 BFGS: 418 15:32:23 0.796892 0.136729 BFGS: 419 15:32:23 0.776532 0.134735 BFGS: 420 15:32:23 0.756471 0.132750 BFGS: 421 15:32:23 0.736707 0.130775 BFGS: 422 15:32:23 0.717238 0.128810 BFGS: 423 15:32:23 0.698063 0.126855 BFGS: 424 15:32:23 0.679181 0.124910 BFGS: 425 15:32:23 0.660590 0.122974 BFGS: 426 15:32:23 0.642288 0.121049 BFGS: 427 15:32:23 0.624275 0.119132 BFGS: 428 15:32:23 0.606548 0.117226 BFGS: 429 15:32:23 0.589107 0.115329 BFGS: 430 15:32:23 0.571949 0.113441 BFGS: 431 15:32:23 0.555074 0.111562 BFGS: 432 15:32:23 0.538480 0.109693 BFGS: 433 15:32:23 0.522165 0.107834 BFGS: 434 15:32:23 0.506129 0.105983 BFGS: 435 15:32:23 0.490370 0.104142 BFGS: 436 15:32:23 0.474886 0.102309 BFGS: 437 15:32:23 0.459677 0.100486 BFGS: 438 15:32:23 0.444740 0.098672 BFGS: 439 15:32:23 0.430075 0.096867 BFGS: 440 15:32:23 0.415679 0.095070 BFGS: 441 15:32:23 0.401553 0.093283 BFGS: 442 15:32:23 0.387694 0.091504 BFGS: 443 15:32:23 0.374101 0.089734 BFGS: 444 15:32:23 0.360774 0.087972 BFGS: 445 15:32:23 0.347709 0.086220 BFGS: 446 15:32:23 0.334907 0.084475 BFGS: 447 15:32:23 0.322366 0.082740 BFGS: 448 15:32:23 0.310085 0.081012 BFGS: 449 15:32:23 0.298062 0.079294 BFGS: 450 15:32:23 0.286297 0.077583 BFGS: 451 15:32:23 0.274787 0.075881 BFGS: 452 15:32:23 0.263532 0.074187 BFGS: 453 15:32:23 0.252530 0.072501 BFGS: 454 15:32:23 0.241781 0.070824 BFGS: 455 15:32:23 0.231283 0.069155 BFGS: 456 15:32:23 0.221034 0.067493 BFGS: 457 15:32:23 0.211034 0.065840 BFGS: 458 15:32:23 0.201282 0.064195 BFGS: 459 15:32:23 0.191776 0.062557 BFGS: 460 15:32:23 0.182514 0.060928 BFGS: 461 15:32:23 0.173497 0.059306 BFGS: 462 15:32:23 0.164722 0.057692 BFGS: 463 15:32:23 0.156189 0.056086 BFGS: 464 15:32:23 0.147896 0.054488 BFGS: 465 15:32:23 0.139842 0.052897 BFGS: 466 15:32:23 0.132026 0.051314 BFGS: 467 15:32:23 0.124447 0.049739 BFGS: 468 15:32:23 0.117104 0.048171 BFGS: 469 15:32:23 0.109996 0.046610 BFGS: 470 15:32:23 0.103121 0.045057 BFGS: 471 15:32:23 0.096478 0.043511 BFGS: 472 15:32:23 0.090067 0.041973 BFGS: 473 15:32:23 0.083886 0.040442 BFGS: 474 15:32:23 0.077934 0.038918 BFGS: 475 15:32:23 0.072210 0.037402 BFGS: 476 15:32:23 0.066713 0.035892 BFGS: 477 15:32:23 0.061442 0.034390 BFGS: 478 15:32:23 0.056396 0.032895 BFGS: 479 15:32:23 0.051574 0.031407 BFGS: 480 15:32:24 0.046974 0.029926 BFGS: 481 15:32:24 0.042595 0.028452 BFGS: 482 15:32:24 0.038438 0.026985 BFGS: 483 15:32:24 0.034500 0.025524 BFGS: 484 15:32:24 0.030780 0.024071 BFGS: 485 15:32:24 0.027278 0.022625 BFGS: 486 15:32:24 0.023992 0.021185 BFGS: 487 15:32:24 0.020922 0.019752 BFGS: 488 15:32:24 0.018067 0.018326 BFGS: 489 15:32:24 0.015424 0.016906 BFGS: 490 15:32:24 0.012994 0.015493 BFGS: 491 15:32:24 0.010776 0.014087 BFGS: 492 15:32:24 0.008768 0.012687 BFGS: 493 15:32:24 0.006970 0.011293 BFGS: 494 15:32:24 0.005380 0.009907 BFGS: 495 15:32:24 0.003997 0.008526 BFGS: 496 15:32:24 0.002822 0.007152 BFGS: 497 15:32:24 0.001851 0.005785 BFGS: 498 15:32:24 0.001086 0.004423 BFGS: 499 15:32:24 0.000524 0.003068 BFGS: 500 15:32:24 0.000165 0.001720 BFGS: 501 15:32:24 0.000008 0.000377 BFGS: 502 15:32:24 0.000000 0.000001 BFGS: 503 15:32:24 0.000000 0.000000 Minimization converged after 503 steps. Maximum force component: 1.2945633195021793e-31 eV/Angstrom Maximum stress component: 3.002367998098439e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 5.92909116e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.89363673e-34] [5.00000000e-01 7.50000000e-01 8.89363673e-33] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.13329593e-33 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [1.11732081e-35 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 7.70781850e-33] [7.50000000e-01 5.00000000e-01 6.52200027e-33] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 1.18581823e-33 2.50000000e-01]] cellpar = Cell([[20.788939351625515, 2.1091714280859244e-31, 1.080291496271289e-31], [3.900699396186303e-33, 20.788939351625515, -1.4746860708588807e-16], [-9.174799902413029e-32, -1.4746860708588805e-16, 20.788939351625515]]) forces = [[-4.90466000e-32 -4.97609260e-64 -2.54869303e-64] [ 3.46996354e-32 3.52050089e-64 1.80315698e-64] [ 6.76122639e-66 3.60342367e-32 -2.55612786e-49] [-1.33460136e-33 -8.75832143e-32 6.21281076e-49] [ 2.35600292e-64 3.78685608e-49 -5.33840544e-32] [-1.35470168e-64 -2.17744225e-49 3.06958313e-32] [-6.67300680e-34 1.21448724e-31 -8.61509759e-49] [-2.24435154e-65 -1.19613647e-31 8.48492441e-49] [-9.67585986e-33 4.73357010e-51 -6.67300680e-34] [-4.27072435e-32 -4.33292417e-64 -2.21927012e-64] [-5.71330707e-64 -9.18312600e-49 1.29456332e-31] [ 5.32920452e-64 -6.67300680e-34 -1.20781423e-31]] stress = [-3.00236800e-12 -3.00236800e-12 -3.00236800e-12 1.54836042e-29 -5.57039297e-37 1.94899854e-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