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 16:34:06 773.970676 70.880423 BFGS: 1 16:34:06 763.428545 69.683792 BFGS: 2 16:34:07 753.064796 68.501967 BFGS: 3 16:34:07 742.877226 67.334702 BFGS: 4 16:34:07 732.863668 66.181761 BFGS: 5 16:34:07 723.021087 65.073708 BFGS: 6 16:34:07 713.338713 64.026722 BFGS: 7 16:34:07 703.812434 62.992427 BFGS: 8 16:34:07 694.440360 61.970620 BFGS: 9 16:34:07 685.220632 60.961098 BFGS: 10 16:34:07 676.151424 59.963668 BFGS: 11 16:34:07 667.230936 58.978136 BFGS: 12 16:34:07 658.457397 58.004313 BFGS: 13 16:34:07 649.825963 57.089828 BFGS: 14 16:34:07 641.329834 56.193647 BFGS: 15 16:34:07 632.967341 55.307990 BFGS: 16 16:34:07 624.736918 54.432691 BFGS: 17 16:34:07 616.637023 53.567590 BFGS: 18 16:34:07 608.666138 52.712530 BFGS: 19 16:34:07 600.822769 51.867354 BFGS: 20 16:34:07 593.105444 51.031913 BFGS: 21 16:34:08 585.510875 50.247272 BFGS: 22 16:34:08 578.029969 49.499567 BFGS: 23 16:34:08 570.660578 48.760375 BFGS: 24 16:34:08 563.401436 48.029567 BFGS: 25 16:34:08 556.251294 47.307017 BFGS: 26 16:34:08 549.208923 46.592601 BFGS: 27 16:34:08 542.273112 45.886197 BFGS: 28 16:34:08 535.442668 45.187687 BFGS: 29 16:34:08 528.716416 44.496952 BFGS: 30 16:34:08 522.093199 43.813877 BFGS: 31 16:34:08 515.571875 43.138351 BFGS: 32 16:34:08 509.151320 42.470262 BFGS: 33 16:34:08 502.830429 41.809501 BFGS: 34 16:34:08 496.608108 41.155962 BFGS: 35 16:34:08 490.483283 40.509539 BFGS: 36 16:34:08 484.454895 39.870131 BFGS: 37 16:34:08 478.521898 39.237634 BFGS: 38 16:34:08 472.683263 38.611951 BFGS: 39 16:34:08 466.937975 37.992984 BFGS: 40 16:34:08 461.284506 37.405881 BFGS: 41 16:34:08 455.712401 36.889766 BFGS: 42 16:34:08 450.217302 36.379132 BFGS: 43 16:34:08 444.798391 35.873901 BFGS: 44 16:34:08 439.454864 35.373998 BFGS: 45 16:34:08 434.185928 34.879348 BFGS: 46 16:34:08 428.990800 34.389878 BFGS: 47 16:34:08 423.868708 33.905516 BFGS: 48 16:34:08 418.818892 33.426190 BFGS: 49 16:34:08 413.840602 32.951831 BFGS: 50 16:34:09 408.933097 32.482371 BFGS: 51 16:34:09 404.095649 32.017743 BFGS: 52 16:34:09 399.326005 31.581646 BFGS: 53 16:34:09 394.620891 31.153931 BFGS: 54 16:34:09 389.979607 30.730573 BFGS: 55 16:34:09 385.401504 30.311513 BFGS: 56 16:34:09 380.885941 29.896693 BFGS: 57 16:34:09 376.432286 29.486056 BFGS: 58 16:34:09 372.039917 29.079547 BFGS: 59 16:34:09 367.708218 28.677109 BFGS: 60 16:34:09 363.436582 28.278689 BFGS: 61 16:34:09 359.224412 27.884233 BFGS: 62 16:34:09 355.071116 27.493690 BFGS: 63 16:34:09 350.976112 27.107007 BFGS: 64 16:34:09 346.938823 26.724133 BFGS: 65 16:34:09 342.957097 26.368177 BFGS: 66 16:34:10 339.028181 26.017936 BFGS: 67 16:34:10 335.151545 25.671111 BFGS: 68 16:34:10 331.326679 25.327660 BFGS: 69 16:34:10 327.553080 24.987538 BFGS: 70 16:34:10 323.830253 24.650701 BFGS: 71 16:34:10 320.157707 24.317109 BFGS: 72 16:34:10 316.534959 23.986720 BFGS: 73 16:34:10 312.961532 23.659491 BFGS: 74 16:34:10 309.436955 23.335385 BFGS: 75 16:34:10 305.960762 23.014360 BFGS: 76 16:34:10 302.532494 22.696378 BFGS: 77 16:34:10 299.151698 22.381401 BFGS: 78 16:34:10 295.817925 22.069391 BFGS: 79 16:34:10 292.530726 21.761922 BFGS: 80 16:34:10 289.287704 21.478805 BFGS: 81 16:34:10 286.086951 21.198330 BFGS: 82 16:34:10 282.928074 20.920463 BFGS: 83 16:34:10 279.810683 20.645174 BFGS: 84 16:34:10 276.734394 20.372430 BFGS: 85 16:34:10 273.698828 20.102199 BFGS: 86 16:34:10 270.703610 19.834452 BFGS: 87 16:34:10 267.748369 19.569157 BFGS: 88 16:34:10 264.832741 19.306284 BFGS: 89 16:34:10 261.956364 19.045806 BFGS: 90 16:34:10 259.118881 18.787691 BFGS: 91 16:34:10 256.319939 18.531913 BFGS: 92 16:34:10 253.559191 18.278442 BFGS: 93 16:34:10 250.836292 18.027252 BFGS: 94 16:34:10 248.150903 17.778314 BFGS: 95 16:34:10 245.502686 17.531602 BFGS: 96 16:34:10 242.891312 17.287090 BFGS: 97 16:34:11 240.314884 17.070264 BFGS: 98 16:34:11 237.770060 16.861020 BFGS: 99 16:34:11 235.256485 16.653625 BFGS: 100 16:34:11 232.773881 16.448057 BFGS: 101 16:34:11 230.321977 16.244295 BFGS: 102 16:34:12 227.900503 16.042318 BFGS: 103 16:34:12 225.509193 15.842105 BFGS: 104 16:34:12 223.147784 15.643635 BFGS: 105 16:34:12 220.816016 15.446889 BFGS: 106 16:34:12 218.513632 15.251846 BFGS: 107 16:34:12 216.240378 15.058487 BFGS: 108 16:34:12 213.996002 14.866792 BFGS: 109 16:34:12 211.780258 14.676743 BFGS: 110 16:34:12 209.592898 14.488321 BFGS: 111 16:34:12 207.433681 14.301506 BFGS: 112 16:34:12 205.302366 14.116282 BFGS: 113 16:34:12 203.198717 13.932629 BFGS: 114 16:34:12 201.122499 13.750531 BFGS: 115 16:34:12 199.073481 13.569969 BFGS: 116 16:34:12 197.051432 13.390927 BFGS: 117 16:34:12 195.055939 13.219290 BFGS: 118 16:34:12 193.085231 13.057045 BFGS: 119 16:34:12 191.138757 12.896154 BFGS: 120 16:34:12 189.216317 12.736601 BFGS: 121 16:34:12 187.317711 12.578373 BFGS: 122 16:34:12 185.442740 12.421454 BFGS: 123 16:34:12 183.591209 12.265831 BFGS: 124 16:34:12 181.762926 12.111488 BFGS: 125 16:34:12 179.957699 11.958412 BFGS: 126 16:34:12 178.175340 11.806589 BFGS: 127 16:34:12 176.415660 11.656005 BFGS: 128 16:34:12 174.678477 11.506647 BFGS: 129 16:34:12 172.963605 11.358502 BFGS: 130 16:34:12 171.270866 11.211557 BFGS: 131 16:34:13 169.600079 11.065798 BFGS: 132 16:34:13 167.951068 10.921213 BFGS: 133 16:34:13 166.323657 10.777789 BFGS: 134 16:34:13 164.717673 10.635514 BFGS: 135 16:34:13 163.132945 10.494376 BFGS: 136 16:34:13 161.569304 10.354363 BFGS: 137 16:34:13 160.026581 10.215462 BFGS: 138 16:34:13 158.504610 10.077662 BFGS: 139 16:34:13 157.003227 9.940952 BFGS: 140 16:34:13 155.522270 9.805319 BFGS: 141 16:34:14 154.061578 9.670753 BFGS: 142 16:34:14 152.619416 9.563306 BFGS: 143 16:34:14 151.192454 9.462980 BFGS: 144 16:34:14 149.780482 9.363437 BFGS: 145 16:34:14 148.383384 9.264669 BFGS: 146 16:34:14 147.001043 9.166668 BFGS: 147 16:34:14 145.633346 9.069425 BFGS: 148 16:34:14 144.280178 8.972933 BFGS: 149 16:34:15 142.941428 8.877185 BFGS: 150 16:34:15 141.616986 8.782172 BFGS: 151 16:34:15 140.306740 8.687887 BFGS: 152 16:34:15 139.010583 8.594322 BFGS: 153 16:34:15 137.728408 8.501471 BFGS: 154 16:34:15 136.460106 8.409326 BFGS: 155 16:34:16 135.205575 8.317880 BFGS: 156 16:34:16 133.964708 8.227126 BFGS: 157 16:34:16 132.737402 8.137057 BFGS: 158 16:34:16 131.523556 8.047666 BFGS: 159 16:34:16 130.323069 7.958946 BFGS: 160 16:34:16 129.135839 7.870891 BFGS: 161 16:34:16 127.961768 7.783494 BFGS: 162 16:34:17 126.800758 7.696748 BFGS: 163 16:34:17 125.652711 7.610647 BFGS: 164 16:34:17 124.517532 7.525185 BFGS: 165 16:34:18 123.395124 7.440355 BFGS: 166 16:34:18 122.285394 7.356151 BFGS: 167 16:34:18 121.188248 7.272566 BFGS: 168 16:34:18 120.103593 7.189596 BFGS: 169 16:34:19 119.031338 7.107234 BFGS: 170 16:34:19 117.971393 7.025473 BFGS: 171 16:34:19 116.923667 6.944309 BFGS: 172 16:34:19 115.887999 6.867385 BFGS: 173 16:34:19 114.862858 6.801235 BFGS: 174 16:34:19 113.847604 6.735563 BFGS: 175 16:34:19 112.842165 6.670366 BFGS: 176 16:34:19 111.846471 6.605639 BFGS: 177 16:34:19 110.860450 6.541376 BFGS: 178 16:34:19 109.884035 6.477575 BFGS: 179 16:34:20 108.917155 6.414229 BFGS: 180 16:34:20 107.959743 6.351336 BFGS: 181 16:34:20 107.011732 6.288890 BFGS: 182 16:34:20 106.073054 6.226887 BFGS: 183 16:34:20 105.143644 6.165324 BFGS: 184 16:34:20 104.223435 6.104196 BFGS: 185 16:34:20 103.312363 6.043498 BFGS: 186 16:34:20 102.410364 5.983228 BFGS: 187 16:34:20 101.517373 5.923381 BFGS: 188 16:34:20 100.633329 5.863952 BFGS: 189 16:34:20 99.758167 5.804939 BFGS: 190 16:34:20 98.891826 5.746337 BFGS: 191 16:34:20 98.034245 5.688142 BFGS: 192 16:34:20 97.185363 5.630352 BFGS: 193 16:34:20 96.345120 5.572961 BFGS: 194 16:34:20 95.513455 5.515966 BFGS: 195 16:34:20 94.690310 5.459364 BFGS: 196 16:34:20 93.875626 5.403151 BFGS: 197 16:34:20 93.069346 5.347323 BFGS: 198 16:34:20 92.271410 5.291877 BFGS: 199 16:34:20 91.481763 5.236810 BFGS: 200 16:34:20 90.700348 5.182118 BFGS: 201 16:34:20 89.927109 5.127797 BFGS: 202 16:34:20 89.161991 5.073845 BFGS: 203 16:34:20 88.404937 5.020258 BFGS: 204 16:34:20 87.655895 4.967032 BFGS: 205 16:34:20 86.914810 4.914165 BFGS: 206 16:34:20 86.181628 4.861653 BFGS: 207 16:34:20 85.456296 4.809493 BFGS: 208 16:34:20 84.738762 4.757682 BFGS: 209 16:34:20 84.028974 4.706216 BFGS: 210 16:34:20 83.326880 4.655094 BFGS: 211 16:34:20 82.632429 4.604311 BFGS: 212 16:34:20 81.944763 4.565011 BFGS: 213 16:34:20 81.262912 4.526384 BFGS: 214 16:34:20 80.586835 4.488011 BFGS: 215 16:34:20 79.916495 4.449891 BFGS: 216 16:34:21 79.251855 4.412022 BFGS: 217 16:34:21 78.592876 4.374401 BFGS: 218 16:34:21 77.939523 4.337026 BFGS: 219 16:34:21 77.291756 4.299895 BFGS: 220 16:34:21 76.649542 4.263006 BFGS: 221 16:34:21 76.012843 4.226357 BFGS: 222 16:34:21 75.381623 4.189945 BFGS: 223 16:34:21 74.755847 4.153769 BFGS: 224 16:34:21 74.135480 4.117827 BFGS: 225 16:34:21 73.520487 4.082117 BFGS: 226 16:34:21 72.910834 4.046636 BFGS: 227 16:34:21 72.306485 4.011383 BFGS: 228 16:34:21 71.707407 3.976355 BFGS: 229 16:34:21 71.113567 3.941552 BFGS: 230 16:34:21 70.524931 3.906970 BFGS: 231 16:34:22 69.941465 3.872608 BFGS: 232 16:34:22 69.363137 3.838465 BFGS: 233 16:34:22 68.789915 3.804538 BFGS: 234 16:34:22 68.221765 3.770825 BFGS: 235 16:34:22 67.658657 3.737325 BFGS: 236 16:34:22 67.100557 3.704036 BFGS: 237 16:34:22 66.547435 3.670956 BFGS: 238 16:34:23 65.999260 3.638083 BFGS: 239 16:34:23 65.456000 3.605417 BFGS: 240 16:34:23 64.917625 3.572954 BFGS: 241 16:34:23 64.384104 3.540693 BFGS: 242 16:34:23 63.855407 3.508633 BFGS: 243 16:34:23 63.331504 3.476772 BFGS: 244 16:34:23 62.812365 3.445108 BFGS: 245 16:34:23 62.297961 3.413640 BFGS: 246 16:34:23 61.788263 3.382366 BFGS: 247 16:34:23 61.283242 3.351284 BFGS: 248 16:34:23 60.782868 3.320393 BFGS: 249 16:34:23 60.287114 3.289692 BFGS: 250 16:34:23 59.795951 3.259178 BFGS: 251 16:34:23 59.309352 3.228851 BFGS: 252 16:34:24 58.827287 3.198708 BFGS: 253 16:34:24 58.349730 3.168748 BFGS: 254 16:34:24 57.876653 3.138971 BFGS: 255 16:34:24 57.408030 3.109373 BFGS: 256 16:34:24 56.943832 3.079955 BFGS: 257 16:34:24 56.484034 3.050713 BFGS: 258 16:34:24 56.028609 3.021648 BFGS: 259 16:34:24 55.577531 2.992757 BFGS: 260 16:34:24 55.130774 2.964040 BFGS: 261 16:34:24 54.688311 2.935494 BFGS: 262 16:34:24 54.250117 2.907119 BFGS: 263 16:34:24 53.816166 2.878913 BFGS: 264 16:34:24 53.386434 2.850874 BFGS: 265 16:34:24 52.960712 2.826366 BFGS: 266 16:34:24 52.538492 2.803264 BFGS: 267 16:34:24 52.119726 2.780299 BFGS: 268 16:34:24 51.704395 2.757469 BFGS: 269 16:34:24 51.292479 2.734774 BFGS: 270 16:34:24 50.883956 2.712212 BFGS: 271 16:34:24 50.478809 2.689782 BFGS: 272 16:34:25 50.077015 2.667483 BFGS: 273 16:34:25 49.678557 2.645315 BFGS: 274 16:34:25 49.283414 2.623277 BFGS: 275 16:34:25 48.891568 2.601366 BFGS: 276 16:34:25 48.502998 2.579583 BFGS: 277 16:34:25 48.117686 2.557926 BFGS: 278 16:34:25 47.735614 2.536394 BFGS: 279 16:34:25 47.356762 2.514986 BFGS: 280 16:34:25 46.981112 2.493702 BFGS: 281 16:34:25 46.608645 2.472541 BFGS: 282 16:34:25 46.239343 2.451501 BFGS: 283 16:34:25 45.873189 2.430581 BFGS: 284 16:34:25 45.510163 2.409782 BFGS: 285 16:34:25 45.150248 2.389100 BFGS: 286 16:34:25 44.793427 2.368537 BFGS: 287 16:34:25 44.439681 2.348091 BFGS: 288 16:34:25 44.088994 2.327761 BFGS: 289 16:34:25 43.741347 2.307546 BFGS: 290 16:34:25 43.396724 2.287445 BFGS: 291 16:34:25 43.055108 2.267458 BFGS: 292 16:34:25 42.716481 2.247583 BFGS: 293 16:34:25 42.380827 2.227820 BFGS: 294 16:34:25 42.048130 2.208168 BFGS: 295 16:34:25 41.718372 2.188626 BFGS: 296 16:34:25 41.391536 2.169193 BFGS: 297 16:34:25 41.067608 2.149869 BFGS: 298 16:34:25 40.746570 2.130653 BFGS: 299 16:34:25 40.428407 2.111543 BFGS: 300 16:34:25 40.113102 2.092540 BFGS: 301 16:34:25 39.800640 2.073641 BFGS: 302 16:34:25 39.491004 2.054847 BFGS: 303 16:34:25 39.184180 2.036157 BFGS: 304 16:34:25 38.880152 2.017570 BFGS: 305 16:34:25 38.578904 1.999085 BFGS: 306 16:34:25 38.280421 1.980702 BFGS: 307 16:34:26 37.984688 1.962419 BFGS: 308 16:34:26 37.691690 1.944237 BFGS: 309 16:34:26 37.401412 1.926153 BFGS: 310 16:34:26 37.113839 1.908168 BFGS: 311 16:34:26 36.828957 1.890281 BFGS: 312 16:34:27 36.546750 1.872492 BFGS: 313 16:34:27 36.267204 1.854798 BFGS: 314 16:34:27 35.990306 1.837200 BFGS: 315 16:34:27 35.716040 1.819698 BFGS: 316 16:34:27 35.444392 1.802289 BFGS: 317 16:34:27 35.175348 1.784975 BFGS: 318 16:34:27 34.908895 1.767753 BFGS: 319 16:34:28 34.645018 1.750624 BFGS: 320 16:34:28 34.383703 1.733586 BFGS: 321 16:34:28 34.124937 1.716639 BFGS: 322 16:34:28 33.868707 1.699783 BFGS: 323 16:34:29 33.614998 1.683017 BFGS: 324 16:34:29 33.363797 1.666339 BFGS: 325 16:34:29 33.115091 1.649750 BFGS: 326 16:34:29 32.868868 1.633249 BFGS: 327 16:34:29 32.625112 1.616835 BFGS: 328 16:34:29 32.383813 1.600508 BFGS: 329 16:34:29 32.144956 1.584267 BFGS: 330 16:34:29 31.908528 1.568111 BFGS: 331 16:34:30 31.674518 1.552040 BFGS: 332 16:34:30 31.442912 1.536053 BFGS: 333 16:34:30 31.213698 1.520150 BFGS: 334 16:34:30 30.986863 1.504330 BFGS: 335 16:34:30 30.762394 1.488592 BFGS: 336 16:34:30 30.540281 1.472937 BFGS: 337 16:34:30 30.320509 1.457362 BFGS: 338 16:34:30 30.103068 1.441869 BFGS: 339 16:34:30 29.887945 1.426455 BFGS: 340 16:34:30 29.675127 1.411121 BFGS: 341 16:34:30 29.464604 1.395867 BFGS: 342 16:34:30 29.256364 1.380691 BFGS: 343 16:34:31 29.050127 1.370561 BFGS: 344 16:34:31 28.845151 1.362455 BFGS: 345 16:34:31 28.641388 1.354391 BFGS: 346 16:34:31 28.438832 1.346368 BFGS: 347 16:34:31 28.237476 1.338386 BFGS: 348 16:34:31 28.037314 1.330445 BFGS: 349 16:34:31 27.838340 1.322544 BFGS: 350 16:34:31 27.640549 1.314683 BFGS: 351 16:34:31 27.443933 1.306862 BFGS: 352 16:34:31 27.248488 1.299081 BFGS: 353 16:34:32 27.054207 1.291339 BFGS: 354 16:34:32 26.861084 1.283636 BFGS: 355 16:34:32 26.669114 1.275972 BFGS: 356 16:34:32 26.478291 1.268347 BFGS: 357 16:34:32 26.288608 1.260759 BFGS: 358 16:34:32 26.100061 1.253210 BFGS: 359 16:34:32 25.912643 1.245699 BFGS: 360 16:34:32 25.726349 1.238225 BFGS: 361 16:34:32 25.541174 1.230788 BFGS: 362 16:34:33 25.357111 1.223389 BFGS: 363 16:34:33 25.174155 1.216026 BFGS: 364 16:34:33 24.992301 1.208700 BFGS: 365 16:34:33 24.811544 1.201410 BFGS: 366 16:34:33 24.631877 1.194156 BFGS: 367 16:34:33 24.453295 1.186938 BFGS: 368 16:34:33 24.275794 1.179755 BFGS: 369 16:34:33 24.099367 1.172608 BFGS: 370 16:34:33 23.924009 1.165496 BFGS: 371 16:34:33 23.749716 1.158419 BFGS: 372 16:34:33 23.576482 1.151377 BFGS: 373 16:34:33 23.404301 1.144369 BFGS: 374 16:34:33 23.233170 1.137395 BFGS: 375 16:34:33 23.063081 1.130455 BFGS: 376 16:34:33 22.894031 1.123549 BFGS: 377 16:34:34 22.726015 1.116676 BFGS: 378 16:34:34 22.559027 1.109837 BFGS: 379 16:34:34 22.393062 1.103031 BFGS: 380 16:34:34 22.228116 1.096258 BFGS: 381 16:34:34 22.064183 1.089518 BFGS: 382 16:34:34 21.901259 1.082810 BFGS: 383 16:34:34 21.739338 1.076134 BFGS: 384 16:34:34 21.578417 1.069490 BFGS: 385 16:34:34 21.418490 1.062879 BFGS: 386 16:34:34 21.259552 1.056299 BFGS: 387 16:34:34 21.101599 1.049750 BFGS: 388 16:34:35 20.944625 1.043233 BFGS: 389 16:34:35 20.788627 1.036746 BFGS: 390 16:34:35 20.633600 1.030291 BFGS: 391 16:34:35 20.479538 1.023866 BFGS: 392 16:34:35 20.326438 1.017472 BFGS: 393 16:34:35 20.174295 1.011108 BFGS: 394 16:34:35 20.023105 1.004774 BFGS: 395 16:34:35 19.872862 0.998470 BFGS: 396 16:34:35 19.723562 0.992195 BFGS: 397 16:34:35 19.575202 0.985951 BFGS: 398 16:34:35 19.427776 0.979735 BFGS: 399 16:34:35 19.281280 0.973549 BFGS: 400 16:34:35 19.135710 0.967391 BFGS: 401 16:34:35 18.991061 0.961263 BFGS: 402 16:34:35 18.847329 0.955163 BFGS: 403 16:34:36 18.704510 0.949092 BFGS: 404 16:34:36 18.562600 0.943048 BFGS: 405 16:34:36 18.421595 0.937033 BFGS: 406 16:34:36 18.281489 0.931046 BFGS: 407 16:34:36 18.142279 0.925087 BFGS: 408 16:34:36 18.003962 0.919155 BFGS: 409 16:34:36 17.866532 0.913250 BFGS: 410 16:34:36 17.729985 0.907373 BFGS: 411 16:34:37 17.594318 0.901523 BFGS: 412 16:34:37 17.459527 0.895699 BFGS: 413 16:34:37 17.325607 0.889903 BFGS: 414 16:34:37 17.192555 0.884133 BFGS: 415 16:34:37 17.060366 0.878389 BFGS: 416 16:34:37 16.929037 0.872672 BFGS: 417 16:34:37 16.798563 0.866980 BFGS: 418 16:34:37 16.668941 0.861315 BFGS: 419 16:34:37 16.540167 0.855676 BFGS: 420 16:34:37 16.412237 0.850062 BFGS: 421 16:34:37 16.285148 0.844473 BFGS: 422 16:34:38 16.158894 0.838910 BFGS: 423 16:34:38 16.033473 0.833372 BFGS: 424 16:34:38 15.908881 0.827859 BFGS: 425 16:34:38 15.785114 0.822371 BFGS: 426 16:34:38 15.662169 0.816907 BFGS: 427 16:34:38 15.540041 0.811468 BFGS: 428 16:34:38 15.418727 0.806054 BFGS: 429 16:34:38 15.298224 0.800663 BFGS: 430 16:34:38 15.178527 0.795297 BFGS: 431 16:34:38 15.059633 0.789955 BFGS: 432 16:34:38 14.941539 0.784637 BFGS: 433 16:34:38 14.824241 0.779342 BFGS: 434 16:34:38 14.707735 0.774071 BFGS: 435 16:34:38 14.592019 0.768823 BFGS: 436 16:34:38 14.477087 0.763599 BFGS: 437 16:34:38 14.362938 0.758398 BFGS: 438 16:34:38 14.249567 0.753219 BFGS: 439 16:34:38 14.136971 0.748064 BFGS: 440 16:34:39 14.025146 0.742931 BFGS: 441 16:34:39 13.914090 0.737821 BFGS: 442 16:34:39 13.803799 0.732734 BFGS: 443 16:34:39 13.694269 0.727668 BFGS: 444 16:34:39 13.585497 0.722625 BFGS: 445 16:34:39 13.477480 0.717604 BFGS: 446 16:34:39 13.370215 0.712605 BFGS: 447 16:34:39 13.263698 0.707628 BFGS: 448 16:34:39 13.157925 0.702672 BFGS: 449 16:34:40 13.052895 0.697738 BFGS: 450 16:34:40 12.948603 0.692826 BFGS: 451 16:34:40 12.845046 0.687934 BFGS: 452 16:34:40 12.742222 0.683064 BFGS: 453 16:34:40 12.640126 0.678215 BFGS: 454 16:34:40 12.538756 0.673387 BFGS: 455 16:34:40 12.438109 0.668580 BFGS: 456 16:34:40 12.338181 0.663793 BFGS: 457 16:34:41 12.238970 0.659027 BFGS: 458 16:34:41 12.140472 0.654282 BFGS: 459 16:34:41 12.042684 0.649557 BFGS: 460 16:34:41 11.945604 0.644852 BFGS: 461 16:34:41 11.849227 0.640167 BFGS: 462 16:34:41 11.753552 0.635502 BFGS: 463 16:34:41 11.658576 0.630857 BFGS: 464 16:34:41 11.564294 0.626232 BFGS: 465 16:34:41 11.470705 0.621627 BFGS: 466 16:34:41 11.377805 0.617041 BFGS: 467 16:34:41 11.285592 0.612475 BFGS: 468 16:34:41 11.194062 0.607927 BFGS: 469 16:34:41 11.103213 0.603400 BFGS: 470 16:34:41 11.013041 0.598891 BFGS: 471 16:34:41 10.923544 0.594401 BFGS: 472 16:34:41 10.834720 0.589930 BFGS: 473 16:34:41 10.746564 0.585478 BFGS: 474 16:34:41 10.659013 0.582029 BFGS: 475 16:34:41 10.571953 0.578767 BFGS: 476 16:34:41 10.485382 0.575519 BFGS: 477 16:34:41 10.399297 0.572285 BFGS: 478 16:34:41 10.313696 0.569064 BFGS: 479 16:34:41 10.228577 0.565856 BFGS: 480 16:34:41 10.143938 0.562662 BFGS: 481 16:34:41 10.059777 0.559482 BFGS: 482 16:34:41 9.976093 0.556314 BFGS: 483 16:34:41 9.892883 0.553159 BFGS: 484 16:34:41 9.810144 0.550018 BFGS: 485 16:34:41 9.727876 0.546890 BFGS: 486 16:34:41 9.646077 0.543774 BFGS: 487 16:34:42 9.564744 0.540672 BFGS: 488 16:34:42 9.483875 0.537582 BFGS: 489 16:34:42 9.403468 0.534505 BFGS: 490 16:34:42 9.323523 0.531440 BFGS: 491 16:34:42 9.244036 0.528388 BFGS: 492 16:34:42 9.165006 0.525349 BFGS: 493 16:34:42 9.086431 0.522322 BFGS: 494 16:34:42 9.008309 0.519307 BFGS: 495 16:34:42 8.930638 0.516305 BFGS: 496 16:34:42 8.853417 0.513314 BFGS: 497 16:34:42 8.776643 0.510337 BFGS: 498 16:34:42 8.700315 0.507371 BFGS: 499 16:34:42 8.624431 0.504417 BFGS: 500 16:34:42 8.548989 0.501475 BFGS: 501 16:34:42 8.473988 0.498545 BFGS: 502 16:34:42 8.399425 0.495627 BFGS: 503 16:34:42 8.325299 0.492720 BFGS: 504 16:34:42 8.251608 0.489826 BFGS: 505 16:34:42 8.178351 0.486943 BFGS: 506 16:34:42 8.105525 0.484071 BFGS: 507 16:34:43 8.033129 0.481212 BFGS: 508 16:34:43 7.961161 0.478363 BFGS: 509 16:34:43 7.889619 0.475526 BFGS: 510 16:34:43 7.818503 0.472700 BFGS: 511 16:34:43 7.747809 0.469886 BFGS: 512 16:34:43 7.677536 0.467083 BFGS: 513 16:34:43 7.607683 0.464291 BFGS: 514 16:34:43 7.538248 0.461510 BFGS: 515 16:34:43 7.469230 0.458740 BFGS: 516 16:34:43 7.400626 0.455981 BFGS: 517 16:34:43 7.332435 0.453233 BFGS: 518 16:34:43 7.264655 0.450496 BFGS: 519 16:34:43 7.197286 0.447770 BFGS: 520 16:34:43 7.130324 0.445054 BFGS: 521 16:34:43 7.063769 0.442349 BFGS: 522 16:34:43 6.997619 0.439655 BFGS: 523 16:34:43 6.931872 0.436972 BFGS: 524 16:34:43 6.866526 0.434299 BFGS: 525 16:34:43 6.801582 0.431636 BFGS: 526 16:34:43 6.737035 0.428984 BFGS: 527 16:34:43 6.672886 0.426342 BFGS: 528 16:34:43 6.609132 0.423710 BFGS: 529 16:34:43 6.545772 0.421089 BFGS: 530 16:34:43 6.482805 0.418478 BFGS: 531 16:34:43 6.420228 0.415877 BFGS: 532 16:34:43 6.358041 0.413287 BFGS: 533 16:34:43 6.296242 0.410706 BFGS: 534 16:34:43 6.234829 0.408135 BFGS: 535 16:34:43 6.173801 0.405574 BFGS: 536 16:34:43 6.113156 0.403023 BFGS: 537 16:34:43 6.052893 0.400482 BFGS: 538 16:34:43 5.993011 0.397951 BFGS: 539 16:34:43 5.933507 0.395430 BFGS: 540 16:34:43 5.874381 0.392918 BFGS: 541 16:34:43 5.815632 0.390416 BFGS: 542 16:34:43 5.757256 0.387923 BFGS: 543 16:34:43 5.699254 0.385440 BFGS: 544 16:34:43 5.641624 0.382966 BFGS: 545 16:34:43 5.584364 0.380502 BFGS: 546 16:34:43 5.527473 0.378048 BFGS: 547 16:34:43 5.470949 0.375602 BFGS: 548 16:34:43 5.414792 0.373166 BFGS: 549 16:34:43 5.358999 0.370739 BFGS: 550 16:34:43 5.303569 0.368322 BFGS: 551 16:34:43 5.248502 0.365913 BFGS: 552 16:34:43 5.193795 0.363514 BFGS: 553 16:34:43 5.139447 0.361124 BFGS: 554 16:34:43 5.085457 0.358743 BFGS: 555 16:34:43 5.031824 0.356370 BFGS: 556 16:34:43 4.978546 0.354007 BFGS: 557 16:34:43 4.925621 0.351653 BFGS: 558 16:34:43 4.873049 0.349307 BFGS: 559 16:34:43 4.820829 0.346970 BFGS: 560 16:34:44 4.768958 0.344642 BFGS: 561 16:34:44 4.717436 0.342323 BFGS: 562 16:34:44 4.666260 0.340012 BFGS: 563 16:34:44 4.615431 0.337710 BFGS: 564 16:34:44 4.564947 0.335417 BFGS: 565 16:34:44 4.514806 0.333132 BFGS: 566 16:34:44 4.465007 0.330856 BFGS: 567 16:34:44 4.415549 0.328588 BFGS: 568 16:34:44 4.366430 0.326328 BFGS: 569 16:34:44 4.317650 0.324077 BFGS: 570 16:34:44 4.269206 0.321835 BFGS: 571 16:34:44 4.221099 0.319600 BFGS: 572 16:34:44 4.173326 0.317374 BFGS: 573 16:34:44 4.125886 0.315156 BFGS: 574 16:34:44 4.078779 0.312946 BFGS: 575 16:34:44 4.032002 0.310744 BFGS: 576 16:34:44 3.985555 0.308551 BFGS: 577 16:34:44 3.939437 0.306365 BFGS: 578 16:34:44 3.893645 0.304187 BFGS: 579 16:34:44 3.848180 0.302018 BFGS: 580 16:34:44 3.803039 0.299856 BFGS: 581 16:34:44 3.758223 0.297702 BFGS: 582 16:34:44 3.713728 0.295556 BFGS: 583 16:34:44 3.669555 0.293418 BFGS: 584 16:34:44 3.625702 0.291288 BFGS: 585 16:34:44 3.582169 0.289165 BFGS: 586 16:34:44 3.538953 0.287050 BFGS: 587 16:34:44 3.496053 0.284943 BFGS: 588 16:34:44 3.453469 0.282844 BFGS: 589 16:34:44 3.411200 0.280752 BFGS: 590 16:34:44 3.369243 0.278667 BFGS: 591 16:34:44 3.327599 0.276590 BFGS: 592 16:34:44 3.286266 0.274521 BFGS: 593 16:34:44 3.245242 0.272459 BFGS: 594 16:34:44 3.204528 0.270404 BFGS: 595 16:34:44 3.164121 0.268357 BFGS: 596 16:34:44 3.124020 0.266317 BFGS: 597 16:34:44 3.084225 0.264285 BFGS: 598 16:34:44 3.044734 0.262259 BFGS: 599 16:34:44 3.005547 0.260241 BFGS: 600 16:34:44 2.966662 0.258231 BFGS: 601 16:34:44 2.928077 0.256227 BFGS: 602 16:34:44 2.889793 0.254230 BFGS: 603 16:34:44 2.851808 0.252241 BFGS: 604 16:34:44 2.814121 0.250259 BFGS: 605 16:34:44 2.776730 0.248283 BFGS: 606 16:34:44 2.739635 0.246315 BFGS: 607 16:34:44 2.702835 0.244354 BFGS: 608 16:34:44 2.666329 0.242399 BFGS: 609 16:34:44 2.630115 0.240452 BFGS: 610 16:34:44 2.594193 0.238511 BFGS: 611 16:34:44 2.558561 0.236577 BFGS: 612 16:34:44 2.523219 0.234650 BFGS: 613 16:34:44 2.488166 0.232730 BFGS: 614 16:34:44 2.453400 0.230816 BFGS: 615 16:34:44 2.418921 0.228910 BFGS: 616 16:34:44 2.384727 0.227010 BFGS: 617 16:34:44 2.350818 0.225116 BFGS: 618 16:34:44 2.317192 0.223229 BFGS: 619 16:34:44 2.283848 0.221349 BFGS: 620 16:34:44 2.250787 0.219475 BFGS: 621 16:34:44 2.218006 0.217608 BFGS: 622 16:34:44 2.185504 0.215747 BFGS: 623 16:34:44 2.153281 0.213893 BFGS: 624 16:34:44 2.121336 0.212045 BFGS: 625 16:34:44 2.089667 0.210204 BFGS: 626 16:34:44 2.058274 0.208369 BFGS: 627 16:34:44 2.027156 0.206540 BFGS: 628 16:34:44 1.996312 0.204718 BFGS: 629 16:34:45 1.965740 0.202902 BFGS: 630 16:34:45 1.935441 0.201092 BFGS: 631 16:34:45 1.905412 0.199289 BFGS: 632 16:34:45 1.875654 0.197491 BFGS: 633 16:34:45 1.846165 0.195700 BFGS: 634 16:34:45 1.816944 0.193915 BFGS: 635 16:34:45 1.787990 0.192136 BFGS: 636 16:34:45 1.759302 0.190363 BFGS: 637 16:34:45 1.730880 0.188596 BFGS: 638 16:34:45 1.702723 0.186836 BFGS: 639 16:34:45 1.674829 0.185081 BFGS: 640 16:34:45 1.647199 0.183332 BFGS: 641 16:34:45 1.619829 0.181589 BFGS: 642 16:34:45 1.592721 0.179853 BFGS: 643 16:34:45 1.565873 0.178122 BFGS: 644 16:34:45 1.539285 0.176396 BFGS: 645 16:34:45 1.512954 0.174677 BFGS: 646 16:34:45 1.486881 0.172964 BFGS: 647 16:34:45 1.461065 0.171256 BFGS: 648 16:34:45 1.435504 0.169554 BFGS: 649 16:34:45 1.410198 0.167858 BFGS: 650 16:34:45 1.385146 0.166168 BFGS: 651 16:34:45 1.360348 0.164483 BFGS: 652 16:34:45 1.335801 0.162804 BFGS: 653 16:34:45 1.311506 0.161130 BFGS: 654 16:34:45 1.287462 0.159462 BFGS: 655 16:34:45 1.263667 0.157800 BFGS: 656 16:34:45 1.240122 0.156143 BFGS: 657 16:34:45 1.216824 0.154492 BFGS: 658 16:34:45 1.193774 0.152847 BFGS: 659 16:34:45 1.170970 0.151207 BFGS: 660 16:34:45 1.148411 0.149572 BFGS: 661 16:34:45 1.126098 0.147943 BFGS: 662 16:34:45 1.104028 0.146319 BFGS: 663 16:34:45 1.082202 0.144700 BFGS: 664 16:34:45 1.060618 0.143087 BFGS: 665 16:34:45 1.039275 0.141480 BFGS: 666 16:34:45 1.018174 0.139877 BFGS: 667 16:34:45 0.997312 0.138280 BFGS: 668 16:34:45 0.976689 0.136688 BFGS: 669 16:34:45 0.956305 0.135102 BFGS: 670 16:34:45 0.936159 0.133520 BFGS: 671 16:34:45 0.916249 0.131944 BFGS: 672 16:34:45 0.896575 0.130373 BFGS: 673 16:34:45 0.877137 0.128807 BFGS: 674 16:34:45 0.857933 0.127247 BFGS: 675 16:34:45 0.838962 0.125691 BFGS: 676 16:34:45 0.820225 0.124141 BFGS: 677 16:34:45 0.801720 0.122595 BFGS: 678 16:34:45 0.783446 0.121055 BFGS: 679 16:34:45 0.765403 0.119520 BFGS: 680 16:34:45 0.747590 0.117989 BFGS: 681 16:34:45 0.730006 0.116464 BFGS: 682 16:34:45 0.712651 0.114944 BFGS: 683 16:34:45 0.695523 0.113428 BFGS: 684 16:34:45 0.678622 0.111918 BFGS: 685 16:34:45 0.661947 0.110412 BFGS: 686 16:34:45 0.645498 0.108911 BFGS: 687 16:34:45 0.629274 0.107415 BFGS: 688 16:34:45 0.613273 0.105924 BFGS: 689 16:34:45 0.597496 0.104438 BFGS: 690 16:34:45 0.581942 0.102957 BFGS: 691 16:34:45 0.566609 0.101480 BFGS: 692 16:34:45 0.551498 0.100008 BFGS: 693 16:34:45 0.536607 0.098541 BFGS: 694 16:34:45 0.521935 0.097078 BFGS: 695 16:34:45 0.507483 0.095620 BFGS: 696 16:34:45 0.493249 0.094167 BFGS: 697 16:34:45 0.479232 0.092719 BFGS: 698 16:34:45 0.465433 0.091275 BFGS: 699 16:34:45 0.451850 0.089836 BFGS: 700 16:34:45 0.438482 0.088401 BFGS: 701 16:34:46 0.425329 0.086971 BFGS: 702 16:34:46 0.412391 0.085545 BFGS: 703 16:34:46 0.399665 0.084124 BFGS: 704 16:34:46 0.387153 0.082708 BFGS: 705 16:34:46 0.374853 0.081296 BFGS: 706 16:34:46 0.362764 0.079888 BFGS: 707 16:34:46 0.350886 0.078485 BFGS: 708 16:34:46 0.339218 0.077087 BFGS: 709 16:34:46 0.327760 0.075692 BFGS: 710 16:34:46 0.316510 0.074303 BFGS: 711 16:34:46 0.305469 0.072917 BFGS: 712 16:34:46 0.294635 0.071536 BFGS: 713 16:34:46 0.284008 0.070160 BFGS: 714 16:34:46 0.273587 0.068787 BFGS: 715 16:34:46 0.263371 0.067419 BFGS: 716 16:34:46 0.253361 0.066055 BFGS: 717 16:34:46 0.243555 0.064696 BFGS: 718 16:34:46 0.233952 0.063340 BFGS: 719 16:34:46 0.224552 0.061989 BFGS: 720 16:34:46 0.215355 0.060643 BFGS: 721 16:34:46 0.206359 0.059300 BFGS: 722 16:34:46 0.197565 0.057962 BFGS: 723 16:34:46 0.188970 0.056627 BFGS: 724 16:34:46 0.180576 0.055297 BFGS: 725 16:34:46 0.172381 0.053971 BFGS: 726 16:34:46 0.164385 0.052650 BFGS: 727 16:34:46 0.156586 0.051332 BFGS: 728 16:34:46 0.148985 0.050018 BFGS: 729 16:34:46 0.141580 0.048709 BFGS: 730 16:34:46 0.134372 0.047403 BFGS: 731 16:34:46 0.127359 0.046101 BFGS: 732 16:34:46 0.120541 0.044804 BFGS: 733 16:34:46 0.113918 0.043510 BFGS: 734 16:34:46 0.107488 0.042221 BFGS: 735 16:34:46 0.101251 0.040935 BFGS: 736 16:34:46 0.095207 0.039654 BFGS: 737 16:34:46 0.089355 0.038376 BFGS: 738 16:34:46 0.083694 0.037102 BFGS: 739 16:34:46 0.078224 0.035832 BFGS: 740 16:34:46 0.072944 0.034566 BFGS: 741 16:34:46 0.067854 0.033304 BFGS: 742 16:34:46 0.062953 0.032046 BFGS: 743 16:34:46 0.058240 0.030792 BFGS: 744 16:34:46 0.053715 0.029541 BFGS: 745 16:34:46 0.049378 0.028294 BFGS: 746 16:34:46 0.045227 0.027051 BFGS: 747 16:34:46 0.041262 0.025812 BFGS: 748 16:34:46 0.037483 0.024577 BFGS: 749 16:34:46 0.033889 0.023345 BFGS: 750 16:34:46 0.030479 0.022117 BFGS: 751 16:34:46 0.027254 0.020893 BFGS: 752 16:34:46 0.024211 0.019672 BFGS: 753 16:34:46 0.021352 0.018455 BFGS: 754 16:34:46 0.018674 0.017242 BFGS: 755 16:34:46 0.016179 0.016033 BFGS: 756 16:34:46 0.013865 0.014827 BFGS: 757 16:34:46 0.011731 0.013624 BFGS: 758 16:34:46 0.009777 0.012426 BFGS: 759 16:34:46 0.008003 0.011231 BFGS: 760 16:34:46 0.006408 0.010039 BFGS: 761 16:34:46 0.004991 0.008851 BFGS: 762 16:34:46 0.003752 0.007667 BFGS: 763 16:34:47 0.002691 0.006486 BFGS: 764 16:34:47 0.001806 0.005309 BFGS: 765 16:34:47 0.001098 0.004135 BFGS: 766 16:34:47 0.000566 0.002965 BFGS: 767 16:34:47 0.000208 0.001798 BFGS: 768 16:34:47 0.000026 0.000634 BFGS: 769 16:34:47 0.000000 0.000001 BFGS: 770 16:34:47 -0.000000 0.000000 Minimization converged after 770 steps. Maximum force component: 2.67283428820375e-30 eV/Angstrom Maximum stress component: 2.6414202324570223e-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 3.26841150e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.30736460e-33] [5.00000000e-01 7.50000000e-01 1.56883752e-32] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.17922527e-34 5.00000000e-01 7.50000000e-01] [3.71952586e-34 2.50000000e-01 5.00000000e-01] [9.06481397e-37 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 8.71576400e-34] [7.50000000e-01 5.00000000e-01 3.92209380e-33] [5.00000000e-01 5.22945840e-33 7.50000000e-01] [5.00000000e-01 2.06999395e-33 2.50000000e-01]] cellpar = Cell([[28.28427121879994, 6.481487155540732e-31, -3.8462595828656847e-31], [4.852520382341306e-31, 28.28427121879994, 1.0913486261241093e-16], [-2.278395487391851e-31, 1.0913486261241041e-16, 28.28427121879994]]) forces = [[-4.79367019e-31 -1.09849434e-62 6.51871132e-63] [-6.97261119e-31 -1.59780995e-62 9.48176193e-63] [-4.58558142e-62 -2.67283429e-30 -1.03131313e-47] [ 4.38620832e-62 2.55662410e-30 9.86473429e-48] [-1.53288518e-62 7.34250109e-48 1.90294180e-30] [ 1.47437811e-62 -7.06225296e-48 -1.83031044e-30] [-3.78808900e-62 -2.20799354e-30 -8.51954325e-48] [ 3.58871590e-62 2.09178336e-30 8.07114624e-48] [-4.93893292e-31 -1.13178204e-62 6.71624803e-63] [-2.90525466e-32 -6.65754144e-64 3.95073414e-64] [ 8.89307432e-63 -4.25977162e-48 -1.10399677e-30] [-1.07653005e-62 5.15656565e-48 1.33641714e-30]] stress = [-2.64142023e-12 -2.64142023e-12 -2.64142023e-12 -1.03057241e-28 -1.20370622e-37 8.69452116e-54] energy per atom = -2.3684757858670005e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0