element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 16:26:15 290.514461 25.733952 BFGS: 1 16:26:15 286.579254 25.353253 BFGS: 2 16:26:15 282.713604 24.980350 BFGS: 3 16:26:15 278.907794 24.613822 BFGS: 4 16:26:15 275.205528 24.257487 BFGS: 5 16:26:15 271.590883 23.909527 BFGS: 6 16:26:15 268.052959 23.568686 BFGS: 7 16:26:15 264.583580 23.236562 BFGS: 8 16:26:15 261.171565 22.909768 BFGS: 9 16:26:15 257.811575 22.590540 BFGS: 10 16:26:15 254.499169 22.277894 BFGS: 11 16:26:15 251.230948 21.968948 BFGS: 12 16:26:15 248.004658 21.663969 BFGS: 13 16:26:16 244.820029 21.365050 BFGS: 14 16:26:16 241.684683 21.071708 BFGS: 15 16:26:16 238.595845 20.783479 BFGS: 16 16:26:16 235.551287 20.500002 BFGS: 17 16:26:17 232.549008 20.226798 BFGS: 18 16:26:17 229.583807 19.962290 BFGS: 19 16:26:17 226.652061 19.700986 BFGS: 20 16:26:17 223.753009 19.442792 BFGS: 21 16:26:18 220.885881 19.187618 BFGS: 22 16:26:18 218.049899 18.935757 BFGS: 23 16:26:18 215.245265 18.687386 BFGS: 24 16:26:18 212.472624 18.441920 BFGS: 25 16:26:18 209.730873 18.199176 BFGS: 26 16:26:18 207.018930 17.958968 BFGS: 27 16:26:19 204.335736 17.721107 BFGS: 28 16:26:19 201.680269 17.485400 BFGS: 29 16:26:19 199.050882 17.254880 BFGS: 30 16:26:19 196.441356 17.025992 BFGS: 31 16:26:20 193.848738 16.797609 BFGS: 32 16:26:20 191.271255 16.569523 BFGS: 33 16:26:20 188.707717 16.342252 BFGS: 34 16:26:21 186.159388 16.116226 BFGS: 35 16:26:21 183.628645 15.891036 BFGS: 36 16:26:21 181.119059 15.667079 BFGS: 37 16:26:21 178.639492 15.444799 BFGS: 38 16:26:21 176.188462 15.224055 BFGS: 39 16:26:21 173.764898 15.004730 BFGS: 40 16:26:21 171.368148 14.786729 BFGS: 41 16:26:21 168.997979 14.569978 BFGS: 42 16:26:21 166.654570 14.354427 BFGS: 43 16:26:21 164.338496 14.140048 BFGS: 44 16:26:21 162.050377 13.941971 BFGS: 45 16:26:21 159.788354 13.776414 BFGS: 46 16:26:21 157.550886 13.612095 BFGS: 47 16:26:21 155.340009 13.456355 BFGS: 48 16:26:21 153.158227 13.303019 BFGS: 49 16:26:22 151.007545 13.149538 BFGS: 50 16:26:22 148.889711 12.995625 BFGS: 51 16:26:22 146.813089 12.841525 BFGS: 52 16:26:22 144.784513 12.687464 BFGS: 53 16:26:22 142.803871 12.533234 BFGS: 54 16:26:22 140.870710 12.378668 BFGS: 55 16:26:22 138.984273 12.223640 BFGS: 56 16:26:22 137.143227 12.072299 BFGS: 57 16:26:22 135.345171 11.921799 BFGS: 58 16:26:22 133.588855 11.770508 BFGS: 59 16:26:22 131.873157 11.618409 BFGS: 60 16:26:22 130.196335 11.480995 BFGS: 61 16:26:22 128.554990 11.363849 BFGS: 62 16:26:22 126.950324 11.246168 BFGS: 63 16:26:22 125.381723 11.127833 BFGS: 64 16:26:22 123.848451 11.008768 BFGS: 65 16:26:22 122.349688 10.888932 BFGS: 66 16:26:22 120.883776 10.768906 BFGS: 67 16:26:22 119.444328 10.648542 BFGS: 68 16:26:22 118.028913 10.527079 BFGS: 69 16:26:22 116.636751 10.404440 BFGS: 70 16:26:22 115.267058 10.281439 BFGS: 71 16:26:22 113.917832 10.158198 BFGS: 72 16:26:22 112.587538 10.033777 BFGS: 73 16:26:22 111.275649 9.909390 BFGS: 74 16:26:22 109.981644 9.784684 BFGS: 75 16:26:22 108.705129 9.658886 BFGS: 76 16:26:22 107.445658 9.532091 BFGS: 77 16:26:22 106.202861 9.404397 BFGS: 78 16:26:23 104.975389 9.294426 BFGS: 79 16:26:23 103.765611 9.186208 BFGS: 80 16:26:23 102.572386 9.078498 BFGS: 81 16:26:23 101.393053 8.970652 BFGS: 82 16:26:23 100.224053 8.862158 BFGS: 83 16:26:23 99.065047 8.753104 BFGS: 84 16:26:23 97.915881 8.643584 BFGS: 85 16:26:23 96.776521 8.533685 BFGS: 86 16:26:23 95.647025 8.423492 BFGS: 87 16:26:23 94.536280 8.328362 BFGS: 88 16:26:23 93.440854 8.233888 BFGS: 89 16:26:23 92.360879 8.145455 BFGS: 90 16:26:23 91.296496 8.083396 BFGS: 91 16:26:23 90.247475 8.029324 BFGS: 92 16:26:23 89.214579 7.977956 BFGS: 93 16:26:23 88.197789 7.935978 BFGS: 94 16:26:23 87.198503 7.895366 BFGS: 95 16:26:23 86.216474 7.854789 BFGS: 96 16:26:23 85.251340 7.814143 BFGS: 97 16:26:23 84.302743 7.773338 BFGS: 98 16:26:23 83.370290 7.732774 BFGS: 99 16:26:23 82.453029 7.692720 BFGS: 100 16:26:23 81.550076 7.652248 BFGS: 101 16:26:23 80.661096 7.611309 BFGS: 102 16:26:23 79.785750 7.569857 BFGS: 103 16:26:23 78.923693 7.527861 BFGS: 104 16:26:24 78.074579 7.485295 BFGS: 105 16:26:24 77.238061 7.442141 BFGS: 106 16:26:24 76.413789 7.398388 BFGS: 107 16:26:24 75.601425 7.354047 BFGS: 108 16:26:24 74.800761 7.309164 BFGS: 109 16:26:24 74.011545 7.263736 BFGS: 110 16:26:24 73.233391 7.217763 BFGS: 111 16:26:24 72.465932 7.171250 BFGS: 112 16:26:24 71.708821 7.124206 BFGS: 113 16:26:24 70.961727 7.076649 BFGS: 114 16:26:24 70.224338 7.028594 BFGS: 115 16:26:24 69.496358 6.980064 BFGS: 116 16:26:24 68.777509 6.931079 BFGS: 117 16:26:24 68.067528 6.881663 BFGS: 118 16:26:25 67.366168 6.831839 BFGS: 119 16:26:25 66.673197 6.781632 BFGS: 120 16:26:25 65.988398 6.731066 BFGS: 121 16:26:25 65.311567 6.680165 BFGS: 122 16:26:25 64.642513 6.628953 BFGS: 123 16:26:25 63.981058 6.577455 BFGS: 124 16:26:26 63.327036 6.525693 BFGS: 125 16:26:26 62.680290 6.473690 BFGS: 126 16:26:26 62.040674 6.421469 BFGS: 127 16:26:26 61.408053 6.369051 BFGS: 128 16:26:26 60.782300 6.316457 BFGS: 129 16:26:26 60.163294 6.263713 BFGS: 130 16:26:26 59.550765 6.214372 BFGS: 131 16:26:26 58.943823 6.164862 BFGS: 132 16:26:26 58.342273 6.115199 BFGS: 133 16:26:27 57.746014 6.065406 BFGS: 134 16:26:27 57.154955 6.015508 BFGS: 135 16:26:27 56.569016 5.965524 BFGS: 136 16:26:27 55.988122 5.915475 BFGS: 137 16:26:27 55.412208 5.865377 BFGS: 138 16:26:27 54.841214 5.815249 BFGS: 139 16:26:27 54.275083 5.765104 BFGS: 140 16:26:27 53.713767 5.714958 BFGS: 141 16:26:27 53.157219 5.664825 BFGS: 142 16:26:27 52.605397 5.614717 BFGS: 143 16:26:27 52.058264 5.564646 BFGS: 144 16:26:28 51.515785 5.514624 BFGS: 145 16:26:28 50.977930 5.464662 BFGS: 146 16:26:28 50.444668 5.414771 BFGS: 147 16:26:28 49.915974 5.364959 BFGS: 148 16:26:28 49.391823 5.315238 BFGS: 149 16:26:28 48.872194 5.265615 BFGS: 150 16:26:28 48.357064 5.216100 BFGS: 151 16:26:28 47.846412 5.166701 BFGS: 152 16:26:28 47.340221 5.117426 BFGS: 153 16:26:29 46.838471 5.068283 BFGS: 154 16:26:29 46.340876 5.024473 BFGS: 155 16:26:29 45.847498 4.981733 BFGS: 156 16:26:29 45.358300 4.941469 BFGS: 157 16:26:29 44.873181 4.904137 BFGS: 158 16:26:29 44.392377 4.867067 BFGS: 159 16:26:29 43.915838 4.830224 BFGS: 160 16:26:29 43.443522 4.793577 BFGS: 161 16:26:29 42.975394 4.757105 BFGS: 162 16:26:29 42.511419 4.720790 BFGS: 163 16:26:30 42.051422 4.684741 BFGS: 164 16:26:30 41.594591 4.648804 BFGS: 165 16:26:30 41.140683 4.612888 BFGS: 166 16:26:30 40.689648 4.577014 BFGS: 167 16:26:30 40.241451 4.541198 BFGS: 168 16:26:30 39.796061 4.505449 BFGS: 169 16:26:30 39.353453 4.469775 BFGS: 170 16:26:30 38.913604 4.434179 BFGS: 171 16:26:30 38.476496 4.398663 BFGS: 172 16:26:30 38.042111 4.363225 BFGS: 173 16:26:30 37.610434 4.327865 BFGS: 174 16:26:30 37.181451 4.292580 BFGS: 175 16:26:30 36.755149 4.257367 BFGS: 176 16:26:30 36.331517 4.222220 BFGS: 177 16:26:30 35.910547 4.187136 BFGS: 178 16:26:30 35.492232 4.152109 BFGS: 179 16:26:30 35.076567 4.117135 BFGS: 180 16:26:30 34.663549 4.082208 BFGS: 181 16:26:30 34.253177 4.047322 BFGS: 182 16:26:30 33.845454 4.017401 BFGS: 183 16:26:30 33.440384 3.989970 BFGS: 184 16:26:30 33.037975 3.962452 BFGS: 185 16:26:31 32.638238 3.934842 BFGS: 186 16:26:31 32.241185 3.907379 BFGS: 187 16:26:31 31.846529 3.884544 BFGS: 188 16:26:31 31.453882 3.861665 BFGS: 189 16:26:31 31.063201 3.838728 BFGS: 190 16:26:31 30.674460 3.815722 BFGS: 191 16:26:31 30.287643 3.792636 BFGS: 192 16:26:31 29.902745 3.769459 BFGS: 193 16:26:31 29.519773 3.746183 BFGS: 194 16:26:32 29.138738 3.722799 BFGS: 195 16:26:32 28.759662 3.699299 BFGS: 196 16:26:32 28.382572 3.675674 BFGS: 197 16:26:32 28.007504 3.651918 BFGS: 198 16:26:33 27.634496 3.628023 BFGS: 199 16:26:33 27.263596 3.603982 BFGS: 200 16:26:33 26.894854 3.579788 BFGS: 201 16:26:33 26.528328 3.555435 BFGS: 202 16:26:33 26.164115 3.531048 BFGS: 203 16:26:33 25.802593 3.506586 BFGS: 204 16:26:33 25.443955 3.481957 BFGS: 205 16:26:33 25.088285 3.457152 BFGS: 206 16:26:33 24.735666 3.432163 BFGS: 207 16:26:33 24.386182 3.406986 BFGS: 208 16:26:33 24.039915 3.381618 BFGS: 209 16:26:33 23.696945 3.356055 BFGS: 210 16:26:33 23.357348 3.330297 BFGS: 211 16:26:33 23.021198 3.304345 BFGS: 212 16:26:34 22.688604 3.278204 BFGS: 213 16:26:34 22.360550 3.251951 BFGS: 214 16:26:34 22.037054 3.225591 BFGS: 215 16:26:34 21.718130 3.199130 BFGS: 216 16:26:34 21.403780 3.172574 BFGS: 217 16:26:34 21.094004 3.145931 BFGS: 218 16:26:34 20.788791 3.119209 BFGS: 219 16:26:34 20.488123 3.092416 BFGS: 220 16:26:34 20.191976 3.065563 BFGS: 221 16:26:34 19.900319 3.038657 BFGS: 222 16:26:35 19.613113 3.011710 BFGS: 223 16:26:35 19.330315 2.984732 BFGS: 224 16:26:35 19.051873 2.957734 BFGS: 225 16:26:35 18.777731 2.930726 BFGS: 226 16:26:35 18.507829 2.903720 BFGS: 227 16:26:35 18.242099 2.876726 BFGS: 228 16:26:35 17.980473 2.849756 BFGS: 229 16:26:35 17.722824 2.822944 BFGS: 230 16:26:35 17.468567 2.796318 BFGS: 231 16:26:35 17.217428 2.769648 BFGS: 232 16:26:35 16.969277 2.742940 BFGS: 233 16:26:35 16.724005 2.716205 BFGS: 234 16:26:35 16.481520 2.689448 BFGS: 235 16:26:35 16.241743 2.662679 BFGS: 236 16:26:35 16.004607 2.635905 BFGS: 237 16:26:35 15.770053 2.609135 BFGS: 238 16:26:35 15.538028 2.582377 BFGS: 239 16:26:35 15.308486 2.555638 BFGS: 240 16:26:35 15.081386 2.528927 BFGS: 241 16:26:35 14.856692 2.502251 BFGS: 242 16:26:35 14.634369 2.475620 BFGS: 243 16:26:35 14.414389 2.449039 BFGS: 244 16:26:35 14.196722 2.422517 BFGS: 245 16:26:35 13.981345 2.396062 BFGS: 246 16:26:36 13.768231 2.369680 BFGS: 247 16:26:36 13.557360 2.343379 BFGS: 248 16:26:36 13.348711 2.317166 BFGS: 249 16:26:36 13.142262 2.291047 BFGS: 250 16:26:36 12.937996 2.265029 BFGS: 251 16:26:36 12.735893 2.239119 BFGS: 252 16:26:36 12.535935 2.213321 BFGS: 253 16:26:36 12.338104 2.187643 BFGS: 254 16:26:36 12.142382 2.162089 BFGS: 255 16:26:36 11.948751 2.136666 BFGS: 256 16:26:36 11.757194 2.111377 BFGS: 257 16:26:36 11.567693 2.086228 BFGS: 258 16:26:36 11.380229 2.061224 BFGS: 259 16:26:36 11.194785 2.036369 BFGS: 260 16:26:36 11.011340 2.011666 BFGS: 261 16:26:36 10.829878 1.987119 BFGS: 262 16:26:36 10.650377 1.962733 BFGS: 263 16:26:36 10.472820 1.938509 BFGS: 264 16:26:36 10.297185 1.914452 BFGS: 265 16:26:36 10.123446 1.890563 BFGS: 266 16:26:36 9.951518 1.866834 BFGS: 267 16:26:36 9.781467 1.843247 BFGS: 268 16:26:36 9.613264 1.819802 BFGS: 269 16:26:36 9.446881 1.796500 BFGS: 270 16:26:36 9.282294 1.773339 BFGS: 271 16:26:36 9.119482 1.750320 BFGS: 272 16:26:36 8.958424 1.727443 BFGS: 273 16:26:36 8.799099 1.704707 BFGS: 274 16:26:36 8.641489 1.682112 BFGS: 275 16:26:36 8.485576 1.659657 BFGS: 276 16:26:36 8.331344 1.637342 BFGS: 277 16:26:37 8.178776 1.615166 BFGS: 278 16:26:37 8.027857 1.593130 BFGS: 279 16:26:37 7.878572 1.571232 BFGS: 280 16:26:37 7.730906 1.549472 BFGS: 281 16:26:37 7.584845 1.527849 BFGS: 282 16:26:37 7.440377 1.506363 BFGS: 283 16:26:37 7.297489 1.485013 BFGS: 284 16:26:37 7.156168 1.463799 BFGS: 285 16:26:37 7.016403 1.442720 BFGS: 286 16:26:37 6.878184 1.421775 BFGS: 287 16:26:37 6.741499 1.400964 BFGS: 288 16:26:37 6.606338 1.380286 BFGS: 289 16:26:37 6.472693 1.359740 BFGS: 290 16:26:37 6.340554 1.339327 BFGS: 291 16:26:37 6.209912 1.319044 BFGS: 292 16:26:37 6.080760 1.298892 BFGS: 293 16:26:37 5.953090 1.278869 BFGS: 294 16:26:37 5.826895 1.258976 BFGS: 295 16:26:37 5.702168 1.239212 BFGS: 296 16:26:37 5.578903 1.219575 BFGS: 297 16:26:37 5.457095 1.200066 BFGS: 298 16:26:37 5.336737 1.180683 BFGS: 299 16:26:37 5.217825 1.161426 BFGS: 300 16:26:37 5.100355 1.142295 BFGS: 301 16:26:37 4.984414 1.126145 BFGS: 302 16:26:37 4.870025 1.111699 BFGS: 303 16:26:38 4.757180 1.097279 BFGS: 304 16:26:38 4.645870 1.082885 BFGS: 305 16:26:38 4.536084 1.068516 BFGS: 306 16:26:38 4.427816 1.054172 BFGS: 307 16:26:38 4.321057 1.039852 BFGS: 308 16:26:38 4.215800 1.025556 BFGS: 309 16:26:38 4.112038 1.011283 BFGS: 310 16:26:38 4.009765 0.997034 BFGS: 311 16:26:38 3.908973 0.982808 BFGS: 312 16:26:38 3.809657 0.968604 BFGS: 313 16:26:38 3.711812 0.954423 BFGS: 314 16:26:38 3.615432 0.940264 BFGS: 315 16:26:38 3.520512 0.926128 BFGS: 316 16:26:38 3.427048 0.912014 BFGS: 317 16:26:38 3.335036 0.897923 BFGS: 318 16:26:38 3.244470 0.883854 BFGS: 319 16:26:38 3.155348 0.869808 BFGS: 320 16:26:38 3.067666 0.855785 BFGS: 321 16:26:38 2.981420 0.841785 BFGS: 322 16:26:38 2.896609 0.827808 BFGS: 323 16:26:38 2.813228 0.813855 BFGS: 324 16:26:38 2.731276 0.799926 BFGS: 325 16:26:38 2.650750 0.786021 BFGS: 326 16:26:38 2.571648 0.772141 BFGS: 327 16:26:38 2.493968 0.758287 BFGS: 328 16:26:38 2.417709 0.744459 BFGS: 329 16:26:38 2.342868 0.730658 BFGS: 330 16:26:38 2.269445 0.716885 BFGS: 331 16:26:38 2.197438 0.703140 BFGS: 332 16:26:38 2.126846 0.689424 BFGS: 333 16:26:38 2.057669 0.675739 BFGS: 334 16:26:39 1.989904 0.662084 BFGS: 335 16:26:39 1.923537 0.648516 BFGS: 336 16:26:39 1.858578 0.634958 BFGS: 337 16:26:39 1.795009 0.622088 BFGS: 338 16:26:39 1.732754 0.609455 BFGS: 339 16:26:39 1.671742 0.597251 BFGS: 340 16:26:39 1.611945 0.585100 BFGS: 341 16:26:39 1.553354 0.572997 BFGS: 342 16:26:39 1.495959 0.560942 BFGS: 343 16:26:39 1.439750 0.548934 BFGS: 344 16:26:39 1.384720 0.536973 BFGS: 345 16:26:39 1.330855 0.525064 BFGS: 346 16:26:39 1.278167 0.513199 BFGS: 347 16:26:39 1.226649 0.501379 BFGS: 348 16:26:39 1.176292 0.489606 BFGS: 349 16:26:39 1.127089 0.477879 BFGS: 350 16:26:39 1.079033 0.466199 BFGS: 351 16:26:39 1.032117 0.454567 BFGS: 352 16:26:39 0.986334 0.442983 BFGS: 353 16:26:39 0.941678 0.431449 BFGS: 354 16:26:39 0.898143 0.419963 BFGS: 355 16:26:39 0.855722 0.408528 BFGS: 356 16:26:39 0.814410 0.397142 BFGS: 357 16:26:39 0.774201 0.385807 BFGS: 358 16:26:39 0.735088 0.374523 BFGS: 359 16:26:39 0.697067 0.363290 BFGS: 360 16:26:40 0.660132 0.352109 BFGS: 361 16:26:40 0.624277 0.340979 BFGS: 362 16:26:40 0.589498 0.329902 BFGS: 363 16:26:40 0.555789 0.318877 BFGS: 364 16:26:40 0.523145 0.307904 BFGS: 365 16:26:40 0.491561 0.296985 BFGS: 366 16:26:40 0.461032 0.286118 BFGS: 367 16:26:40 0.431553 0.275305 BFGS: 368 16:26:40 0.403119 0.264546 BFGS: 369 16:26:40 0.375727 0.253841 BFGS: 370 16:26:40 0.349370 0.243191 BFGS: 371 16:26:40 0.324045 0.232596 BFGS: 372 16:26:40 0.299746 0.222055 BFGS: 373 16:26:40 0.276470 0.211571 BFGS: 374 16:26:40 0.254212 0.201143 BFGS: 375 16:26:40 0.232968 0.190773 BFGS: 376 16:26:41 0.212723 0.181134 BFGS: 377 16:26:41 0.193452 0.171767 BFGS: 378 16:26:41 0.175148 0.162469 BFGS: 379 16:26:41 0.157808 0.153239 BFGS: 380 16:26:41 0.141426 0.144077 BFGS: 381 16:26:41 0.126001 0.134982 BFGS: 382 16:26:41 0.111530 0.125955 BFGS: 383 16:26:41 0.098008 0.116999 BFGS: 384 16:26:41 0.085435 0.108116 BFGS: 385 16:26:41 0.073807 0.099311 BFGS: 386 16:26:41 0.063123 0.095471 BFGS: 387 16:26:41 0.053381 0.091424 BFGS: 388 16:26:41 0.044579 0.087070 BFGS: 389 16:26:41 0.036715 0.082407 BFGS: 390 16:26:41 0.029788 0.077426 BFGS: 391 16:26:41 0.023788 0.067926 BFGS: 392 16:26:41 0.018669 0.061818 BFGS: 393 16:26:41 0.014411 0.058383 BFGS: 394 16:26:41 0.010921 0.054920 BFGS: 395 16:26:41 0.008142 0.051411 BFGS: 396 16:26:41 0.005947 0.047846 BFGS: 397 16:26:41 0.004240 0.044218 BFGS: 398 16:26:42 0.002913 0.040549 BFGS: 399 16:26:42 0.001964 0.036856 BFGS: 400 16:26:42 0.001372 0.033532 BFGS: 401 16:26:42 0.001052 0.030312 BFGS: 402 16:26:42 0.000831 0.026988 BFGS: 403 16:26:42 0.000638 0.023650 BFGS: 404 16:26:42 0.000471 0.020315 BFGS: 405 16:26:42 0.000330 0.016985 BFGS: 406 16:26:42 0.000213 0.013657 BFGS: 407 16:26:42 0.000122 0.010334 BFGS: 408 16:26:42 0.000056 0.007014 BFGS: 409 16:26:42 0.000016 0.003698 BFGS: 410 16:26:42 0.000000 0.000385 BFGS: 411 16:26:42 0.000000 0.000000 BFGS: 412 16:26:42 -0.000000 0.000000 Minimization converged after 412 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.49609534957122e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.30542214e-01 0.00000000e+00 2.08713240e-02] [1.69457786e-01 0.00000000e+00 9.79128676e-01] [3.30542214e-01 5.00000000e-01 2.08713240e-02] [6.69457786e-01 5.00000000e-01 9.79128676e-01] [4.51801403e-01 3.58573139e-32 8.17039461e-01] [5.48198597e-01 0.00000000e+00 1.82960539e-01] [9.51801403e-01 5.00000000e-01 8.17039461e-01] [4.81985969e-02 5.00000000e-01 1.82960539e-01] [7.22450876e-01 8.96432847e-33 3.28277264e-01] [2.77549124e-01 6.27502993e-32 6.71722736e-01] [2.22450876e-01 5.00000000e-01 3.28277264e-01] [7.77549124e-01 5.00000000e-01 6.71722736e-01] [4.04229517e-01 0.00000000e+00 4.03081125e-01] [5.95770483e-01 0.00000000e+00 5.96918875e-01] [9.04229517e-01 5.00000000e-01 4.03081125e-01] [9.57704832e-02 5.00000000e-01 5.96918875e-01]] cellpar = Cell([[31.009162681939184, -1.8890241810718804e-16, -3.3486946643554942], [-5.2484662095044106e-17, 5.499999999991506, 2.882882033950632e-16], [0.13660198118959754, 4.514657821660702e-16, 13.655820173313684]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-8.06461846e-47 -1.49609535e-13 -9.87026362e-46 -2.24394652e-34 -3.36540365e-46 4.48885617e-32] energy per atom = -5.551115123125783e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0