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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 17:34:52 773.970676 70.8804 BFGS: 1 17:34:52 763.428545 69.6838 BFGS: 2 17:34:52 753.064796 68.5020 BFGS: 3 17:34:52 742.877226 67.3347 BFGS: 4 17:34:52 732.863668 66.1818 BFGS: 5 17:34:52 723.021087 65.0737 BFGS: 6 17:34:52 713.338713 64.0267 BFGS: 7 17:34:52 703.812434 62.9924 BFGS: 8 17:34:52 694.440360 61.9706 BFGS: 9 17:34:52 685.220632 60.9611 BFGS: 10 17:34:52 676.151424 59.9637 BFGS: 11 17:34:52 667.230936 58.9781 BFGS: 12 17:34:52 658.457397 58.0043 BFGS: 13 17:34:52 649.825963 57.0898 BFGS: 14 17:34:52 641.329834 56.1936 BFGS: 15 17:34:52 632.967341 55.3080 BFGS: 16 17:34:52 624.736918 54.4327 BFGS: 17 17:34:52 616.637023 53.5676 BFGS: 18 17:34:52 608.666138 52.7125 BFGS: 19 17:34:52 600.822769 51.8674 BFGS: 20 17:34:52 593.105444 51.0319 BFGS: 21 17:34:52 585.510875 50.2473 BFGS: 22 17:34:52 578.029969 49.4996 BFGS: 23 17:34:52 570.660578 48.7604 BFGS: 24 17:34:52 563.401436 48.0296 BFGS: 25 17:34:52 556.251294 47.3070 BFGS: 26 17:34:52 549.208923 46.5926 BFGS: 27 17:34:52 542.273112 45.8862 BFGS: 28 17:34:52 535.442668 45.1877 BFGS: 29 17:34:52 528.716416 44.4970 BFGS: 30 17:34:52 522.093199 43.8139 BFGS: 31 17:34:52 515.571875 43.1384 BFGS: 32 17:34:52 509.151320 42.4703 BFGS: 33 17:34:52 502.830429 41.8095 BFGS: 34 17:34:52 496.608108 41.1560 BFGS: 35 17:34:52 490.483283 40.5095 BFGS: 36 17:34:52 484.454895 39.8701 BFGS: 37 17:34:52 478.521898 39.2376 BFGS: 38 17:34:52 472.683263 38.6120 BFGS: 39 17:34:52 466.937975 37.9930 BFGS: 40 17:34:52 461.284506 37.4059 BFGS: 41 17:34:52 455.712401 36.8898 BFGS: 42 17:34:52 450.217302 36.3791 BFGS: 43 17:34:52 444.798391 35.8739 BFGS: 44 17:34:52 439.454864 35.3740 BFGS: 45 17:34:52 434.185928 34.8793 BFGS: 46 17:34:52 428.990800 34.3899 BFGS: 47 17:34:52 423.868708 33.9055 BFGS: 48 17:34:52 418.818892 33.4262 BFGS: 49 17:34:52 413.840602 32.9518 BFGS: 50 17:34:52 408.933097 32.4824 BFGS: 51 17:34:52 404.095649 32.0177 BFGS: 52 17:34:52 399.326005 31.5816 BFGS: 53 17:34:52 394.620891 31.1539 BFGS: 54 17:34:52 389.979607 30.7306 BFGS: 55 17:34:52 385.401504 30.3115 BFGS: 56 17:34:52 380.885941 29.8967 BFGS: 57 17:34:52 376.432286 29.4861 BFGS: 58 17:34:52 372.039917 29.0795 BFGS: 59 17:34:52 367.708218 28.6771 BFGS: 60 17:34:52 363.436582 28.2787 BFGS: 61 17:34:52 359.224412 27.8842 BFGS: 62 17:34:52 355.071116 27.4937 BFGS: 63 17:34:52 350.976112 27.1070 BFGS: 64 17:34:52 346.938823 26.7241 BFGS: 65 17:34:52 342.957097 26.3682 BFGS: 66 17:34:52 339.028181 26.0179 BFGS: 67 17:34:52 335.151545 25.6711 BFGS: 68 17:34:52 331.326679 25.3277 BFGS: 69 17:34:52 327.553080 24.9875 BFGS: 70 17:34:52 323.830253 24.6507 BFGS: 71 17:34:52 320.157707 24.3171 BFGS: 72 17:34:53 316.534959 23.9867 BFGS: 73 17:34:53 312.961532 23.6595 BFGS: 74 17:34:53 309.436955 23.3354 BFGS: 75 17:34:53 305.960762 23.0144 BFGS: 76 17:34:53 302.532494 22.6964 BFGS: 77 17:34:53 299.151698 22.3814 BFGS: 78 17:34:53 295.817925 22.0694 BFGS: 79 17:34:53 292.530726 21.7619 BFGS: 80 17:34:53 289.287704 21.4788 BFGS: 81 17:34:53 286.086951 21.1983 BFGS: 82 17:34:53 282.928074 20.9205 BFGS: 83 17:34:53 279.810683 20.6452 BFGS: 84 17:34:53 276.734394 20.3724 BFGS: 85 17:34:53 273.698828 20.1022 BFGS: 86 17:34:53 270.703610 19.8345 BFGS: 87 17:34:53 267.748369 19.5692 BFGS: 88 17:34:53 264.832741 19.3063 BFGS: 89 17:34:53 261.956364 19.0458 BFGS: 90 17:34:53 259.118881 18.7877 BFGS: 91 17:34:53 256.319939 18.5319 BFGS: 92 17:34:53 253.559191 18.2784 BFGS: 93 17:34:53 250.836292 18.0273 BFGS: 94 17:34:53 248.150903 17.7783 BFGS: 95 17:34:53 245.502686 17.5316 BFGS: 96 17:34:53 242.891312 17.2871 BFGS: 97 17:34:53 240.314884 17.0703 BFGS: 98 17:34:53 237.770060 16.8610 BFGS: 99 17:34:53 235.256485 16.6536 BFGS: 100 17:34:53 232.773881 16.4481 BFGS: 101 17:34:53 230.321977 16.2443 BFGS: 102 17:34:53 227.900503 16.0423 BFGS: 103 17:34:53 225.509193 15.8421 BFGS: 104 17:34:53 223.147784 15.6436 BFGS: 105 17:34:53 220.816016 15.4469 BFGS: 106 17:34:53 218.513632 15.2518 BFGS: 107 17:34:53 216.240378 15.0585 BFGS: 108 17:34:53 213.996002 14.8668 BFGS: 109 17:34:53 211.780258 14.6767 BFGS: 110 17:34:53 209.592898 14.4883 BFGS: 111 17:34:53 207.433681 14.3015 BFGS: 112 17:34:53 205.302366 14.1163 BFGS: 113 17:34:53 203.198717 13.9326 BFGS: 114 17:34:53 201.122499 13.7505 BFGS: 115 17:34:53 199.073481 13.5700 BFGS: 116 17:34:53 197.051432 13.3909 BFGS: 117 17:34:53 195.055939 13.2193 BFGS: 118 17:34:53 193.085231 13.0570 BFGS: 119 17:34:53 191.138757 12.8962 BFGS: 120 17:34:53 189.216317 12.7366 BFGS: 121 17:34:53 187.317711 12.5784 BFGS: 122 17:34:53 185.442740 12.4215 BFGS: 123 17:34:53 183.591209 12.2658 BFGS: 124 17:34:53 181.762926 12.1115 BFGS: 125 17:34:53 179.957699 11.9584 BFGS: 126 17:34:53 178.175340 11.8066 BFGS: 127 17:34:53 176.415660 11.6560 BFGS: 128 17:34:53 174.678477 11.5066 BFGS: 129 17:34:53 172.963605 11.3585 BFGS: 130 17:34:53 171.270866 11.2116 BFGS: 131 17:34:53 169.600079 11.0658 BFGS: 132 17:34:53 167.951068 10.9212 BFGS: 133 17:34:53 166.323657 10.7778 BFGS: 134 17:34:53 164.717673 10.6355 BFGS: 135 17:34:53 163.132945 10.4944 BFGS: 136 17:34:53 161.569304 10.3544 BFGS: 137 17:34:53 160.026581 10.2155 BFGS: 138 17:34:53 158.504610 10.0777 BFGS: 139 17:34:53 157.003227 9.9410 BFGS: 140 17:34:53 155.522270 9.8053 BFGS: 141 17:34:53 154.061578 9.6708 BFGS: 142 17:34:53 152.619416 9.5633 BFGS: 143 17:34:53 151.192454 9.4630 BFGS: 144 17:34:53 149.780482 9.3634 BFGS: 145 17:34:53 148.383384 9.2647 BFGS: 146 17:34:53 147.001043 9.1667 BFGS: 147 17:34:53 145.633346 9.0694 BFGS: 148 17:34:53 144.280178 8.9729 BFGS: 149 17:34:53 142.941428 8.8772 BFGS: 150 17:34:53 141.616986 8.7822 BFGS: 151 17:34:54 140.306740 8.6879 BFGS: 152 17:34:54 139.010583 8.5943 BFGS: 153 17:34:54 137.728408 8.5015 BFGS: 154 17:34:54 136.460106 8.4093 BFGS: 155 17:34:54 135.205575 8.3179 BFGS: 156 17:34:54 133.964708 8.2271 BFGS: 157 17:34:54 132.737402 8.1371 BFGS: 158 17:34:54 131.523556 8.0477 BFGS: 159 17:34:54 130.323069 7.9589 BFGS: 160 17:34:54 129.135839 7.8709 BFGS: 161 17:34:54 127.961768 7.7835 BFGS: 162 17:34:54 126.800758 7.6967 BFGS: 163 17:34:54 125.652711 7.6106 BFGS: 164 17:34:54 124.517532 7.5252 BFGS: 165 17:34:54 123.395124 7.4404 BFGS: 166 17:34:54 122.285394 7.3562 BFGS: 167 17:34:54 121.188248 7.2726 BFGS: 168 17:34:54 120.103593 7.1896 BFGS: 169 17:34:54 119.031338 7.1072 BFGS: 170 17:34:54 117.971393 7.0255 BFGS: 171 17:34:54 116.923667 6.9443 BFGS: 172 17:34:54 115.887999 6.8674 BFGS: 173 17:34:54 114.862858 6.8012 BFGS: 174 17:34:54 113.847604 6.7356 BFGS: 175 17:34:54 112.842165 6.6704 BFGS: 176 17:34:54 111.846471 6.6056 BFGS: 177 17:34:54 110.860450 6.5414 BFGS: 178 17:34:54 109.884035 6.4776 BFGS: 179 17:34:54 108.917155 6.4142 BFGS: 180 17:34:54 107.959743 6.3513 BFGS: 181 17:34:54 107.011732 6.2889 BFGS: 182 17:34:54 106.073054 6.2269 BFGS: 183 17:34:54 105.143644 6.1653 BFGS: 184 17:34:54 104.223435 6.1042 BFGS: 185 17:34:54 103.312363 6.0435 BFGS: 186 17:34:54 102.410364 5.9832 BFGS: 187 17:34:54 101.517373 5.9234 BFGS: 188 17:34:54 100.633329 5.8640 BFGS: 189 17:34:54 99.758167 5.8049 BFGS: 190 17:34:54 98.891826 5.7463 BFGS: 191 17:34:54 98.034245 5.6881 BFGS: 192 17:34:54 97.185363 5.6304 BFGS: 193 17:34:54 96.345120 5.5730 BFGS: 194 17:34:54 95.513455 5.5160 BFGS: 195 17:34:54 94.690310 5.4594 BFGS: 196 17:34:54 93.875626 5.4032 BFGS: 197 17:34:54 93.069346 5.3473 BFGS: 198 17:34:54 92.271410 5.2919 BFGS: 199 17:34:54 91.481763 5.2368 BFGS: 200 17:34:54 90.700348 5.1821 BFGS: 201 17:34:54 89.927109 5.1278 BFGS: 202 17:34:54 89.161991 5.0738 BFGS: 203 17:34:54 88.404937 5.0203 BFGS: 204 17:34:54 87.655895 4.9670 BFGS: 205 17:34:54 86.914810 4.9142 BFGS: 206 17:34:54 86.181628 4.8617 BFGS: 207 17:34:54 85.456296 4.8095 BFGS: 208 17:34:54 84.738762 4.7577 BFGS: 209 17:34:54 84.028974 4.7062 BFGS: 210 17:34:54 83.326880 4.6551 BFGS: 211 17:34:54 82.632429 4.6043 BFGS: 212 17:34:54 81.944763 4.5650 BFGS: 213 17:34:54 81.262912 4.5264 BFGS: 214 17:34:54 80.586835 4.4880 BFGS: 215 17:34:54 79.916495 4.4499 BFGS: 216 17:34:54 79.251855 4.4120 BFGS: 217 17:34:54 78.592876 4.3744 BFGS: 218 17:34:54 77.939523 4.3370 BFGS: 219 17:34:54 77.291756 4.2999 BFGS: 220 17:34:54 76.649542 4.2630 BFGS: 221 17:34:54 76.012843 4.2264 BFGS: 222 17:34:54 75.381623 4.1899 BFGS: 223 17:34:54 74.755847 4.1538 BFGS: 224 17:34:54 74.135480 4.1178 BFGS: 225 17:34:54 73.520487 4.0821 BFGS: 226 17:34:54 72.910834 4.0466 BFGS: 227 17:34:54 72.306485 4.0114 BFGS: 228 17:34:54 71.707407 3.9764 BFGS: 229 17:34:54 71.113567 3.9416 BFGS: 230 17:34:54 70.524931 3.9070 BFGS: 231 17:34:54 69.941465 3.8726 BFGS: 232 17:34:54 69.363137 3.8385 BFGS: 233 17:34:54 68.789915 3.8045 BFGS: 234 17:34:54 68.221765 3.7708 BFGS: 235 17:34:54 67.658657 3.7373 BFGS: 236 17:34:54 67.100557 3.7040 BFGS: 237 17:34:55 66.547435 3.6710 BFGS: 238 17:34:55 65.999260 3.6381 BFGS: 239 17:34:55 65.456000 3.6054 BFGS: 240 17:34:55 64.917625 3.5730 BFGS: 241 17:34:55 64.384104 3.5407 BFGS: 242 17:34:55 63.855407 3.5086 BFGS: 243 17:34:55 63.331504 3.4768 BFGS: 244 17:34:55 62.812365 3.4451 BFGS: 245 17:34:55 62.297961 3.4136 BFGS: 246 17:34:55 61.788263 3.3824 BFGS: 247 17:34:55 61.283242 3.3513 BFGS: 248 17:34:55 60.782868 3.3204 BFGS: 249 17:34:55 60.287114 3.2897 BFGS: 250 17:34:55 59.795951 3.2592 BFGS: 251 17:34:55 59.309352 3.2289 BFGS: 252 17:34:55 58.827287 3.1987 BFGS: 253 17:34:55 58.349730 3.1687 BFGS: 254 17:34:55 57.876653 3.1390 BFGS: 255 17:34:55 57.408030 3.1094 BFGS: 256 17:34:55 56.943832 3.0800 BFGS: 257 17:34:55 56.484034 3.0507 BFGS: 258 17:34:55 56.028609 3.0216 BFGS: 259 17:34:55 55.577531 2.9928 BFGS: 260 17:34:55 55.130774 2.9640 BFGS: 261 17:34:55 54.688311 2.9355 BFGS: 262 17:34:55 54.250117 2.9071 BFGS: 263 17:34:55 53.816166 2.8789 BFGS: 264 17:34:55 53.386434 2.8509 BFGS: 265 17:34:55 52.960712 2.8264 BFGS: 266 17:34:55 52.538492 2.8033 BFGS: 267 17:34:55 52.119726 2.7803 BFGS: 268 17:34:55 51.704395 2.7575 BFGS: 269 17:34:55 51.292479 2.7348 BFGS: 270 17:34:55 50.883956 2.7122 BFGS: 271 17:34:55 50.478809 2.6898 BFGS: 272 17:34:55 50.077015 2.6675 BFGS: 273 17:34:55 49.678557 2.6453 BFGS: 274 17:34:55 49.283414 2.6233 BFGS: 275 17:34:55 48.891568 2.6014 BFGS: 276 17:34:55 48.502998 2.5796 BFGS: 277 17:34:55 48.117686 2.5579 BFGS: 278 17:34:55 47.735614 2.5364 BFGS: 279 17:34:55 47.356762 2.5150 BFGS: 280 17:34:55 46.981112 2.4937 BFGS: 281 17:34:55 46.608645 2.4725 BFGS: 282 17:34:55 46.239343 2.4515 BFGS: 283 17:34:55 45.873189 2.4306 BFGS: 284 17:34:55 45.510163 2.4098 BFGS: 285 17:34:55 45.150248 2.3891 BFGS: 286 17:34:55 44.793427 2.3685 BFGS: 287 17:34:55 44.439681 2.3481 BFGS: 288 17:34:55 44.088994 2.3278 BFGS: 289 17:34:55 43.741347 2.3075 BFGS: 290 17:34:55 43.396724 2.2874 BFGS: 291 17:34:55 43.055108 2.2675 BFGS: 292 17:34:55 42.716481 2.2476 BFGS: 293 17:34:55 42.380827 2.2278 BFGS: 294 17:34:55 42.048130 2.2082 BFGS: 295 17:34:55 41.718372 2.1886 BFGS: 296 17:34:55 41.391536 2.1692 BFGS: 297 17:34:55 41.067608 2.1499 BFGS: 298 17:34:55 40.746570 2.1307 BFGS: 299 17:34:55 40.428407 2.1115 BFGS: 300 17:34:55 40.113102 2.0925 BFGS: 301 17:34:55 39.800640 2.0736 BFGS: 302 17:34:55 39.491004 2.0548 BFGS: 303 17:34:55 39.184180 2.0362 BFGS: 304 17:34:55 38.880152 2.0176 BFGS: 305 17:34:55 38.578904 1.9991 BFGS: 306 17:34:55 38.280421 1.9807 BFGS: 307 17:34:55 37.984688 1.9624 BFGS: 308 17:34:55 37.691690 1.9442 BFGS: 309 17:34:55 37.401412 1.9262 BFGS: 310 17:34:55 37.113839 1.9082 BFGS: 311 17:34:55 36.828957 1.8903 BFGS: 312 17:34:55 36.546750 1.8725 BFGS: 313 17:34:55 36.267204 1.8548 BFGS: 314 17:34:55 35.990306 1.8372 BFGS: 315 17:34:55 35.716040 1.8197 BFGS: 316 17:34:55 35.444392 1.8023 BFGS: 317 17:34:55 35.175348 1.7850 BFGS: 318 17:34:55 34.908895 1.7678 BFGS: 319 17:34:55 34.645018 1.7506 BFGS: 320 17:34:55 34.383703 1.7336 BFGS: 321 17:34:55 34.124937 1.7166 BFGS: 322 17:34:55 33.868707 1.6998 BFGS: 323 17:34:55 33.614998 1.6830 BFGS: 324 17:34:56 33.363797 1.6663 BFGS: 325 17:34:56 33.115091 1.6498 BFGS: 326 17:34:56 32.868868 1.6332 BFGS: 327 17:34:56 32.625112 1.6168 BFGS: 328 17:34:56 32.383813 1.6005 BFGS: 329 17:34:56 32.144956 1.5843 BFGS: 330 17:34:56 31.908528 1.5681 BFGS: 331 17:34:56 31.674518 1.5520 BFGS: 332 17:34:56 31.442912 1.5361 BFGS: 333 17:34:56 31.213698 1.5202 BFGS: 334 17:34:56 30.986863 1.5043 BFGS: 335 17:34:56 30.762394 1.4886 BFGS: 336 17:34:56 30.540281 1.4729 BFGS: 337 17:34:56 30.320509 1.4574 BFGS: 338 17:34:56 30.103068 1.4419 BFGS: 339 17:34:56 29.887945 1.4265 BFGS: 340 17:34:56 29.675127 1.4111 BFGS: 341 17:34:56 29.464604 1.3959 BFGS: 342 17:34:56 29.256364 1.3807 BFGS: 343 17:34:56 29.050127 1.3706 BFGS: 344 17:34:56 28.845151 1.3625 BFGS: 345 17:34:56 28.641388 1.3544 BFGS: 346 17:34:56 28.438832 1.3464 BFGS: 347 17:34:56 28.237476 1.3384 BFGS: 348 17:34:56 28.037314 1.3304 BFGS: 349 17:34:56 27.838340 1.3225 BFGS: 350 17:34:56 27.640549 1.3147 BFGS: 351 17:34:56 27.443933 1.3069 BFGS: 352 17:34:56 27.248488 1.2991 BFGS: 353 17:34:56 27.054207 1.2913 BFGS: 354 17:34:56 26.861084 1.2836 BFGS: 355 17:34:56 26.669114 1.2760 BFGS: 356 17:34:56 26.478291 1.2683 BFGS: 357 17:34:56 26.288608 1.2608 BFGS: 358 17:34:56 26.100061 1.2532 BFGS: 359 17:34:56 25.912643 1.2457 BFGS: 360 17:34:56 25.726349 1.2382 BFGS: 361 17:34:56 25.541174 1.2308 BFGS: 362 17:34:56 25.357111 1.2234 BFGS: 363 17:34:56 25.174155 1.2160 BFGS: 364 17:34:56 24.992301 1.2087 BFGS: 365 17:34:56 24.811544 1.2014 BFGS: 366 17:34:56 24.631877 1.1942 BFGS: 367 17:34:56 24.453295 1.1869 BFGS: 368 17:34:56 24.275794 1.1798 BFGS: 369 17:34:56 24.099367 1.1726 BFGS: 370 17:34:56 23.924009 1.1655 BFGS: 371 17:34:56 23.749716 1.1584 BFGS: 372 17:34:56 23.576482 1.1514 BFGS: 373 17:34:56 23.404301 1.1444 BFGS: 374 17:34:56 23.233170 1.1374 BFGS: 375 17:34:56 23.063081 1.1305 BFGS: 376 17:34:56 22.894031 1.1235 BFGS: 377 17:34:56 22.726015 1.1167 BFGS: 378 17:34:56 22.559027 1.1098 BFGS: 379 17:34:56 22.393062 1.1030 BFGS: 380 17:34:56 22.228116 1.0963 BFGS: 381 17:34:56 22.064183 1.0895 BFGS: 382 17:34:56 21.901259 1.0828 BFGS: 383 17:34:56 21.739338 1.0761 BFGS: 384 17:34:56 21.578417 1.0695 BFGS: 385 17:34:56 21.418490 1.0629 BFGS: 386 17:34:56 21.259552 1.0563 BFGS: 387 17:34:56 21.101599 1.0497 BFGS: 388 17:34:56 20.944625 1.0432 BFGS: 389 17:34:56 20.788627 1.0367 BFGS: 390 17:34:56 20.633600 1.0303 BFGS: 391 17:34:56 20.479538 1.0239 BFGS: 392 17:34:56 20.326438 1.0175 BFGS: 393 17:34:56 20.174295 1.0111 BFGS: 394 17:34:56 20.023105 1.0048 BFGS: 395 17:34:56 19.872862 0.9985 BFGS: 396 17:34:56 19.723562 0.9922 BFGS: 397 17:34:56 19.575202 0.9860 BFGS: 398 17:34:56 19.427776 0.9797 BFGS: 399 17:34:56 19.281280 0.9735 BFGS: 400 17:34:56 19.135710 0.9674 BFGS: 401 17:34:56 18.991061 0.9613 BFGS: 402 17:34:56 18.847329 0.9552 BFGS: 403 17:34:56 18.704510 0.9491 BFGS: 404 17:34:56 18.562600 0.9430 BFGS: 405 17:34:56 18.421595 0.9370 BFGS: 406 17:34:56 18.281489 0.9310 BFGS: 407 17:34:56 18.142279 0.9251 BFGS: 408 17:34:56 18.003962 0.9192 BFGS: 409 17:34:56 17.866532 0.9133 BFGS: 410 17:34:56 17.729985 0.9074 BFGS: 411 17:34:57 17.594318 0.9015 BFGS: 412 17:34:57 17.459527 0.8957 BFGS: 413 17:34:57 17.325607 0.8899 BFGS: 414 17:34:57 17.192555 0.8841 BFGS: 415 17:34:57 17.060366 0.8784 BFGS: 416 17:34:57 16.929037 0.8727 BFGS: 417 17:34:57 16.798563 0.8670 BFGS: 418 17:34:57 16.668941 0.8613 BFGS: 419 17:34:57 16.540167 0.8557 BFGS: 420 17:34:57 16.412237 0.8501 BFGS: 421 17:34:57 16.285148 0.8445 BFGS: 422 17:34:57 16.158894 0.8389 BFGS: 423 17:34:57 16.033473 0.8334 BFGS: 424 17:34:57 15.908881 0.8279 BFGS: 425 17:34:57 15.785114 0.8224 BFGS: 426 17:34:57 15.662169 0.8169 BFGS: 427 17:34:57 15.540041 0.8115 BFGS: 428 17:34:57 15.418727 0.8061 BFGS: 429 17:34:57 15.298224 0.8007 BFGS: 430 17:34:57 15.178527 0.7953 BFGS: 431 17:34:57 15.059633 0.7900 BFGS: 432 17:34:57 14.941539 0.7846 BFGS: 433 17:34:57 14.824241 0.7793 BFGS: 434 17:34:57 14.707735 0.7741 BFGS: 435 17:34:57 14.592019 0.7688 BFGS: 436 17:34:57 14.477087 0.7636 BFGS: 437 17:34:57 14.362938 0.7584 BFGS: 438 17:34:57 14.249567 0.7532 BFGS: 439 17:34:57 14.136971 0.7481 BFGS: 440 17:34:57 14.025146 0.7429 BFGS: 441 17:34:57 13.914090 0.7378 BFGS: 442 17:34:57 13.803799 0.7327 BFGS: 443 17:34:57 13.694269 0.7277 BFGS: 444 17:34:57 13.585497 0.7226 BFGS: 445 17:34:57 13.477480 0.7176 BFGS: 446 17:34:57 13.370215 0.7126 BFGS: 447 17:34:57 13.263698 0.7076 BFGS: 448 17:34:57 13.157925 0.7027 BFGS: 449 17:34:57 13.052895 0.6977 BFGS: 450 17:34:57 12.948603 0.6928 BFGS: 451 17:34:57 12.845046 0.6879 BFGS: 452 17:34:57 12.742222 0.6831 BFGS: 453 17:34:57 12.640126 0.6782 BFGS: 454 17:34:57 12.538756 0.6734 BFGS: 455 17:34:57 12.438109 0.6686 BFGS: 456 17:34:57 12.338181 0.6638 BFGS: 457 17:34:57 12.238970 0.6590 BFGS: 458 17:34:57 12.140472 0.6543 BFGS: 459 17:34:57 12.042684 0.6496 BFGS: 460 17:34:57 11.945604 0.6449 BFGS: 461 17:34:57 11.849227 0.6402 BFGS: 462 17:34:57 11.753552 0.6355 BFGS: 463 17:34:57 11.658576 0.6309 BFGS: 464 17:34:57 11.564294 0.6262 BFGS: 465 17:34:57 11.470705 0.6216 BFGS: 466 17:34:57 11.377805 0.6170 BFGS: 467 17:34:57 11.285592 0.6125 BFGS: 468 17:34:57 11.194062 0.6079 BFGS: 469 17:34:57 11.103213 0.6034 BFGS: 470 17:34:57 11.013041 0.5989 BFGS: 471 17:34:57 10.923544 0.5944 BFGS: 472 17:34:57 10.834720 0.5899 BFGS: 473 17:34:57 10.746564 0.5855 BFGS: 474 17:34:57 10.659013 0.5820 BFGS: 475 17:34:57 10.571953 0.5788 BFGS: 476 17:34:57 10.485382 0.5755 BFGS: 477 17:34:57 10.399297 0.5723 BFGS: 478 17:34:57 10.313696 0.5691 BFGS: 479 17:34:57 10.228577 0.5659 BFGS: 480 17:34:57 10.143938 0.5627 BFGS: 481 17:34:57 10.059777 0.5595 BFGS: 482 17:34:57 9.976093 0.5563 BFGS: 483 17:34:57 9.892883 0.5532 BFGS: 484 17:34:57 9.810144 0.5500 BFGS: 485 17:34:57 9.727876 0.5469 BFGS: 486 17:34:57 9.646077 0.5438 BFGS: 487 17:34:57 9.564744 0.5407 BFGS: 488 17:34:57 9.483875 0.5376 BFGS: 489 17:34:57 9.403468 0.5345 BFGS: 490 17:34:57 9.323523 0.5314 BFGS: 491 17:34:57 9.244036 0.5284 BFGS: 492 17:34:57 9.165006 0.5253 BFGS: 493 17:34:57 9.086431 0.5223 BFGS: 494 17:34:57 9.008309 0.5193 BFGS: 495 17:34:57 8.930638 0.5163 BFGS: 496 17:34:57 8.853417 0.5133 BFGS: 497 17:34:57 8.776643 0.5103 BFGS: 498 17:34:58 8.700315 0.5074 BFGS: 499 17:34:58 8.624431 0.5044 BFGS: 500 17:34:58 8.548989 0.5015 BFGS: 501 17:34:58 8.473988 0.4985 BFGS: 502 17:34:58 8.399425 0.4956 BFGS: 503 17:34:58 8.325299 0.4927 BFGS: 504 17:34:58 8.251608 0.4898 BFGS: 505 17:34:58 8.178351 0.4869 BFGS: 506 17:34:58 8.105525 0.4841 BFGS: 507 17:34:58 8.033129 0.4812 BFGS: 508 17:34:58 7.961161 0.4784 BFGS: 509 17:34:58 7.889619 0.4755 BFGS: 510 17:34:58 7.818503 0.4727 BFGS: 511 17:34:58 7.747809 0.4699 BFGS: 512 17:34:58 7.677536 0.4671 BFGS: 513 17:34:58 7.607683 0.4643 BFGS: 514 17:34:58 7.538248 0.4615 BFGS: 515 17:34:58 7.469230 0.4587 BFGS: 516 17:34:58 7.400626 0.4560 BFGS: 517 17:34:58 7.332435 0.4532 BFGS: 518 17:34:58 7.264655 0.4505 BFGS: 519 17:34:58 7.197286 0.4478 BFGS: 520 17:34:58 7.130324 0.4451 BFGS: 521 17:34:58 7.063769 0.4423 BFGS: 522 17:34:58 6.997619 0.4397 BFGS: 523 17:34:58 6.931872 0.4370 BFGS: 524 17:34:58 6.866526 0.4343 BFGS: 525 17:34:58 6.801582 0.4316 BFGS: 526 17:34:58 6.737035 0.4290 BFGS: 527 17:34:58 6.672886 0.4263 BFGS: 528 17:34:58 6.609132 0.4237 BFGS: 529 17:34:58 6.545772 0.4211 BFGS: 530 17:34:58 6.482805 0.4185 BFGS: 531 17:34:58 6.420228 0.4159 BFGS: 532 17:34:58 6.358041 0.4133 BFGS: 533 17:34:58 6.296242 0.4107 BFGS: 534 17:34:58 6.234829 0.4081 BFGS: 535 17:34:58 6.173801 0.4056 BFGS: 536 17:34:58 6.113156 0.4030 BFGS: 537 17:34:58 6.052893 0.4005 BFGS: 538 17:34:58 5.993011 0.3980 BFGS: 539 17:34:58 5.933507 0.3954 BFGS: 540 17:34:58 5.874381 0.3929 BFGS: 541 17:34:58 5.815632 0.3904 BFGS: 542 17:34:58 5.757256 0.3879 BFGS: 543 17:34:58 5.699254 0.3854 BFGS: 544 17:34:58 5.641624 0.3830 BFGS: 545 17:34:58 5.584364 0.3805 BFGS: 546 17:34:58 5.527473 0.3780 BFGS: 547 17:34:58 5.470949 0.3756 BFGS: 548 17:34:58 5.414792 0.3732 BFGS: 549 17:34:58 5.358999 0.3707 BFGS: 550 17:34:58 5.303569 0.3683 BFGS: 551 17:34:58 5.248502 0.3659 BFGS: 552 17:34:58 5.193795 0.3635 BFGS: 553 17:34:58 5.139447 0.3611 BFGS: 554 17:34:58 5.085457 0.3587 BFGS: 555 17:34:58 5.031824 0.3564 BFGS: 556 17:34:58 4.978546 0.3540 BFGS: 557 17:34:58 4.925621 0.3517 BFGS: 558 17:34:58 4.873049 0.3493 BFGS: 559 17:34:58 4.820829 0.3470 BFGS: 560 17:34:58 4.768958 0.3446 BFGS: 561 17:34:58 4.717436 0.3423 BFGS: 562 17:34:58 4.666260 0.3400 BFGS: 563 17:34:58 4.615431 0.3377 BFGS: 564 17:34:58 4.564947 0.3354 BFGS: 565 17:34:58 4.514806 0.3331 BFGS: 566 17:34:58 4.465007 0.3309 BFGS: 567 17:34:58 4.415549 0.3286 BFGS: 568 17:34:58 4.366430 0.3263 BFGS: 569 17:34:58 4.317650 0.3241 BFGS: 570 17:34:58 4.269206 0.3218 BFGS: 571 17:34:58 4.221099 0.3196 BFGS: 572 17:34:58 4.173326 0.3174 BFGS: 573 17:34:58 4.125886 0.3152 BFGS: 574 17:34:58 4.078779 0.3129 BFGS: 575 17:34:58 4.032002 0.3107 BFGS: 576 17:34:58 3.985555 0.3086 BFGS: 577 17:34:58 3.939437 0.3064 BFGS: 578 17:34:58 3.893645 0.3042 BFGS: 579 17:34:58 3.848180 0.3020 BFGS: 580 17:34:58 3.803039 0.2999 BFGS: 581 17:34:58 3.758223 0.2977 BFGS: 582 17:34:58 3.713728 0.2956 BFGS: 583 17:34:58 3.669555 0.2934 BFGS: 584 17:34:58 3.625702 0.2913 BFGS: 585 17:34:59 3.582169 0.2892 BFGS: 586 17:34:59 3.538953 0.2871 BFGS: 587 17:34:59 3.496053 0.2849 BFGS: 588 17:34:59 3.453469 0.2828 BFGS: 589 17:34:59 3.411200 0.2808 BFGS: 590 17:34:59 3.369243 0.2787 BFGS: 591 17:34:59 3.327599 0.2766 BFGS: 592 17:34:59 3.286266 0.2745 BFGS: 593 17:34:59 3.245242 0.2725 BFGS: 594 17:34:59 3.204528 0.2704 BFGS: 595 17:34:59 3.164121 0.2684 BFGS: 596 17:34:59 3.124020 0.2663 BFGS: 597 17:34:59 3.084225 0.2643 BFGS: 598 17:34:59 3.044734 0.2623 BFGS: 599 17:34:59 3.005547 0.2602 BFGS: 600 17:34:59 2.966662 0.2582 BFGS: 601 17:34:59 2.928077 0.2562 BFGS: 602 17:34:59 2.889793 0.2542 BFGS: 603 17:34:59 2.851808 0.2522 BFGS: 604 17:34:59 2.814121 0.2503 BFGS: 605 17:34:59 2.776730 0.2483 BFGS: 606 17:34:59 2.739635 0.2463 BFGS: 607 17:34:59 2.702835 0.2444 BFGS: 608 17:34:59 2.666329 0.2424 BFGS: 609 17:34:59 2.630115 0.2405 BFGS: 610 17:34:59 2.594193 0.2385 BFGS: 611 17:34:59 2.558561 0.2366 BFGS: 612 17:34:59 2.523219 0.2347 BFGS: 613 17:34:59 2.488166 0.2327 BFGS: 614 17:34:59 2.453400 0.2308 BFGS: 615 17:34:59 2.418921 0.2289 BFGS: 616 17:34:59 2.384727 0.2270 BFGS: 617 17:34:59 2.350818 0.2251 BFGS: 618 17:34:59 2.317192 0.2232 BFGS: 619 17:34:59 2.283848 0.2213 BFGS: 620 17:34:59 2.250787 0.2195 BFGS: 621 17:34:59 2.218006 0.2176 BFGS: 622 17:34:59 2.185504 0.2157 BFGS: 623 17:34:59 2.153281 0.2139 BFGS: 624 17:34:59 2.121336 0.2120 BFGS: 625 17:34:59 2.089667 0.2102 BFGS: 626 17:34:59 2.058274 0.2084 BFGS: 627 17:34:59 2.027156 0.2065 BFGS: 628 17:34:59 1.996312 0.2047 BFGS: 629 17:34:59 1.965740 0.2029 BFGS: 630 17:34:59 1.935441 0.2011 BFGS: 631 17:34:59 1.905412 0.1993 BFGS: 632 17:34:59 1.875654 0.1975 BFGS: 633 17:34:59 1.846165 0.1957 BFGS: 634 17:34:59 1.816944 0.1939 BFGS: 635 17:34:59 1.787990 0.1921 BFGS: 636 17:34:59 1.759302 0.1904 BFGS: 637 17:34:59 1.730880 0.1886 BFGS: 638 17:34:59 1.702723 0.1868 BFGS: 639 17:34:59 1.674829 0.1851 BFGS: 640 17:34:59 1.647199 0.1833 BFGS: 641 17:34:59 1.619829 0.1816 BFGS: 642 17:34:59 1.592721 0.1799 BFGS: 643 17:34:59 1.565873 0.1781 BFGS: 644 17:34:59 1.539285 0.1764 BFGS: 645 17:34:59 1.512954 0.1747 BFGS: 646 17:34:59 1.486881 0.1730 BFGS: 647 17:34:59 1.461065 0.1713 BFGS: 648 17:34:59 1.435504 0.1696 BFGS: 649 17:34:59 1.410198 0.1679 BFGS: 650 17:34:59 1.385146 0.1662 BFGS: 651 17:34:59 1.360348 0.1645 BFGS: 652 17:34:59 1.335801 0.1628 BFGS: 653 17:34:59 1.311506 0.1611 BFGS: 654 17:34:59 1.287462 0.1595 BFGS: 655 17:34:59 1.263667 0.1578 BFGS: 656 17:34:59 1.240122 0.1561 BFGS: 657 17:34:59 1.216824 0.1545 BFGS: 658 17:34:59 1.193774 0.1528 BFGS: 659 17:34:59 1.170970 0.1512 BFGS: 660 17:34:59 1.148411 0.1496 BFGS: 661 17:34:59 1.126098 0.1479 BFGS: 662 17:34:59 1.104028 0.1463 BFGS: 663 17:34:59 1.082202 0.1447 BFGS: 664 17:34:59 1.060618 0.1431 BFGS: 665 17:34:59 1.039275 0.1415 BFGS: 666 17:34:59 1.018174 0.1399 BFGS: 667 17:34:59 0.997312 0.1383 BFGS: 668 17:34:59 0.976689 0.1367 BFGS: 669 17:34:59 0.956305 0.1351 BFGS: 670 17:34:59 0.936159 0.1335 BFGS: 671 17:34:59 0.916249 0.1319 BFGS: 672 17:34:59 0.896575 0.1304 BFGS: 673 17:35:00 0.877137 0.1288 BFGS: 674 17:35:00 0.857933 0.1272 BFGS: 675 17:35:00 0.838962 0.1257 BFGS: 676 17:35:00 0.820225 0.1241 BFGS: 677 17:35:00 0.801720 0.1226 BFGS: 678 17:35:00 0.783446 0.1211 BFGS: 679 17:35:00 0.765403 0.1195 BFGS: 680 17:35:00 0.747590 0.1180 BFGS: 681 17:35:00 0.730006 0.1165 BFGS: 682 17:35:00 0.712651 0.1149 BFGS: 683 17:35:00 0.695523 0.1134 BFGS: 684 17:35:00 0.678622 0.1119 BFGS: 685 17:35:00 0.661947 0.1104 BFGS: 686 17:35:00 0.645498 0.1089 BFGS: 687 17:35:00 0.629274 0.1074 BFGS: 688 17:35:00 0.613273 0.1059 BFGS: 689 17:35:00 0.597496 0.1044 BFGS: 690 17:35:00 0.581942 0.1030 BFGS: 691 17:35:00 0.566609 0.1015 BFGS: 692 17:35:00 0.551498 0.1000 BFGS: 693 17:35:00 0.536607 0.0985 BFGS: 694 17:35:00 0.521935 0.0971 BFGS: 695 17:35:00 0.507483 0.0956 BFGS: 696 17:35:00 0.493249 0.0942 BFGS: 697 17:35:00 0.479232 0.0927 BFGS: 698 17:35:00 0.465433 0.0913 BFGS: 699 17:35:00 0.451850 0.0898 BFGS: 700 17:35:00 0.438482 0.0884 BFGS: 701 17:35:00 0.425329 0.0870 BFGS: 702 17:35:00 0.412391 0.0855 BFGS: 703 17:35:00 0.399665 0.0841 BFGS: 704 17:35:00 0.387153 0.0827 BFGS: 705 17:35:00 0.374853 0.0813 BFGS: 706 17:35:00 0.362764 0.0799 BFGS: 707 17:35:00 0.350886 0.0785 BFGS: 708 17:35:00 0.339218 0.0771 BFGS: 709 17:35:00 0.327760 0.0757 BFGS: 710 17:35:00 0.316510 0.0743 BFGS: 711 17:35:00 0.305469 0.0729 BFGS: 712 17:35:00 0.294635 0.0715 BFGS: 713 17:35:00 0.284008 0.0702 BFGS: 714 17:35:00 0.273587 0.0688 BFGS: 715 17:35:00 0.263371 0.0674 BFGS: 716 17:35:00 0.253361 0.0661 BFGS: 717 17:35:00 0.243555 0.0647 BFGS: 718 17:35:00 0.233952 0.0633 BFGS: 719 17:35:00 0.224552 0.0620 BFGS: 720 17:35:00 0.215355 0.0606 BFGS: 721 17:35:00 0.206359 0.0593 BFGS: 722 17:35:00 0.197565 0.0580 BFGS: 723 17:35:00 0.188970 0.0566 BFGS: 724 17:35:00 0.180576 0.0553 BFGS: 725 17:35:00 0.172381 0.0540 BFGS: 726 17:35:00 0.164385 0.0526 BFGS: 727 17:35:00 0.156586 0.0513 BFGS: 728 17:35:00 0.148985 0.0500 BFGS: 729 17:35:00 0.141580 0.0487 BFGS: 730 17:35:00 0.134372 0.0474 BFGS: 731 17:35:00 0.127359 0.0461 BFGS: 732 17:35:00 0.120541 0.0448 BFGS: 733 17:35:00 0.113918 0.0435 BFGS: 734 17:35:00 0.107488 0.0422 BFGS: 735 17:35:00 0.101251 0.0409 BFGS: 736 17:35:00 0.095207 0.0397 BFGS: 737 17:35:00 0.089355 0.0384 BFGS: 738 17:35:00 0.083694 0.0371 BFGS: 739 17:35:00 0.078224 0.0358 BFGS: 740 17:35:00 0.072944 0.0346 BFGS: 741 17:35:00 0.067854 0.0333 BFGS: 742 17:35:00 0.062953 0.0320 BFGS: 743 17:35:00 0.058240 0.0308 BFGS: 744 17:35:00 0.053715 0.0295 BFGS: 745 17:35:00 0.049378 0.0283 BFGS: 746 17:35:00 0.045227 0.0271 BFGS: 747 17:35:00 0.041262 0.0258 BFGS: 748 17:35:00 0.037483 0.0246 BFGS: 749 17:35:00 0.033889 0.0233 BFGS: 750 17:35:00 0.030479 0.0221 BFGS: 751 17:35:00 0.027254 0.0209 BFGS: 752 17:35:00 0.024211 0.0197 BFGS: 753 17:35:00 0.021352 0.0185 BFGS: 754 17:35:00 0.018674 0.0172 BFGS: 755 17:35:00 0.016179 0.0160 BFGS: 756 17:35:00 0.013865 0.0148 BFGS: 757 17:35:00 0.011731 0.0136 BFGS: 758 17:35:00 0.009777 0.0124 BFGS: 759 17:35:00 0.008003 0.0112 BFGS: 760 17:35:01 0.006408 0.0100 BFGS: 761 17:35:01 0.004991 0.0089 BFGS: 762 17:35:01 0.003752 0.0077 BFGS: 763 17:35:01 0.002691 0.0065 BFGS: 764 17:35:01 0.001806 0.0053 BFGS: 765 17:35:01 0.001098 0.0041 BFGS: 766 17:35:01 0.000566 0.0030 BFGS: 767 17:35:01 0.000208 0.0018 BFGS: 768 17:35:01 0.000026 0.0006 BFGS: 769 17:35:01 0.000000 0.0000 BFGS: 770 17:35:01 -0.000000 0.0000 Minimization converged after 770 steps. Maximum force component: 3.6606208729747e-30 eV/Angstrom Maximum stress component: 2.6414213904001343e-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 2.01552043e-33 5.00000000e-01] [7.50000000e-01 7.57181998e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.44735250e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.58605054e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 6.53682300e-34] [7.50000000e-01 5.00000000e-01 6.53682300e-34] [5.00000000e-01 4.35788200e-34 7.50000000e-01] [5.00000000e-01 4.27617171e-33 2.50000000e-01]] cellpar = Cell([[28.28427121879993, 1.5294640306375219e-31, 1.0113499561170608e-31], [8.184771783516486e-32, 28.28427121879993, -2.342211777665289e-17], [-9.999649042039353e-32, -2.3422117776653064e-17, 28.28427121879993]]) forces = [[ 5.66524659e-31 3.06346620e-63 2.02570073e-63] [ 4.93893292e-31 2.67071412e-63 1.76599551e-63] [ 3.86726221e-63 1.33641714e-30 -1.10668292e-48] [-6.55753158e-63 -2.26609864e-30 1.87654929e-48] [ 6.47089750e-63 1.51567443e-48 -1.83031044e-30] [-9.14142663e-63 -2.14119086e-48 2.58567665e-30] [ 1.05929356e-62 3.66062087e-30 -3.03134886e-48] [-1.05929356e-62 -3.66062087e-30 3.03134886e-48] [ 8.86102672e-31 4.79157534e-63 3.16840371e-63] [ 1.45262733e-31 7.85504153e-64 5.19410444e-64] [-1.29417950e-62 -3.03134886e-48 3.66062087e-30] [ 9.65498993e-63 2.26148248e-48 -2.73093938e-30]] stress = [-2.64142139e-12 -2.64142139e-12 -2.64142139e-12 3.62933294e-30 -4.81482487e-37 1.42120069e-54] energy per atom = -2.5905203907920318e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0