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