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 10:38:16 290.514461 25.733952 BFGS: 1 10:38:16 286.579254 25.353253 BFGS: 2 10:38:17 282.713604 24.980350 BFGS: 3 10:38:17 278.907794 24.613822 BFGS: 4 10:38:17 275.205528 24.257487 BFGS: 5 10:38:17 271.590883 23.909527 BFGS: 6 10:38:17 268.052959 23.568686 BFGS: 7 10:38:18 264.583580 23.236562 BFGS: 8 10:38:18 261.171565 22.909768 BFGS: 9 10:38:18 257.811575 22.590540 BFGS: 10 10:38:18 254.499169 22.277894 BFGS: 11 10:38:18 251.230948 21.968948 BFGS: 12 10:38:19 248.004658 21.663969 BFGS: 13 10:38:19 244.820029 21.365050 BFGS: 14 10:38:19 241.684683 21.071708 BFGS: 15 10:38:19 238.595845 20.783479 BFGS: 16 10:38:19 235.551287 20.500002 BFGS: 17 10:38:19 232.549008 20.226798 BFGS: 18 10:38:19 229.583807 19.962290 BFGS: 19 10:38:20 226.652061 19.700986 BFGS: 20 10:38:20 223.753009 19.442792 BFGS: 21 10:38:20 220.885881 19.187618 BFGS: 22 10:38:20 218.049899 18.935757 BFGS: 23 10:38:20 215.245265 18.687386 BFGS: 24 10:38:20 212.472624 18.441920 BFGS: 25 10:38:20 209.730873 18.199176 BFGS: 26 10:38:20 207.018930 17.958968 BFGS: 27 10:38:21 204.335736 17.721107 BFGS: 28 10:38:21 201.680269 17.485400 BFGS: 29 10:38:21 199.050882 17.254880 BFGS: 30 10:38:21 196.441356 17.025992 BFGS: 31 10:38:21 193.848738 16.797609 BFGS: 32 10:38:21 191.271255 16.569523 BFGS: 33 10:38:21 188.707717 16.342252 BFGS: 34 10:38:21 186.159388 16.116226 BFGS: 35 10:38:22 183.628645 15.891036 BFGS: 36 10:38:22 181.119059 15.667079 BFGS: 37 10:38:22 178.639492 15.444799 BFGS: 38 10:38:22 176.188462 15.224055 BFGS: 39 10:38:22 173.764898 15.004730 BFGS: 40 10:38:22 171.368148 14.786729 BFGS: 41 10:38:22 168.997979 14.569978 BFGS: 42 10:38:22 166.654570 14.354427 BFGS: 43 10:38:23 164.338496 14.140048 BFGS: 44 10:38:23 162.050377 13.941971 BFGS: 45 10:38:23 159.788354 13.776414 BFGS: 46 10:38:23 157.550886 13.612095 BFGS: 47 10:38:23 155.340009 13.456355 BFGS: 48 10:38:23 153.158227 13.303019 BFGS: 49 10:38:23 151.007545 13.149538 BFGS: 50 10:38:23 148.889711 12.995625 BFGS: 51 10:38:23 146.813089 12.841525 BFGS: 52 10:38:24 144.784513 12.687464 BFGS: 53 10:38:24 142.803871 12.533234 BFGS: 54 10:38:24 140.870710 12.378668 BFGS: 55 10:38:24 138.984273 12.223640 BFGS: 56 10:38:24 137.143227 12.072299 BFGS: 57 10:38:24 135.345171 11.921799 BFGS: 58 10:38:24 133.588855 11.770508 BFGS: 59 10:38:24 131.873157 11.618409 BFGS: 60 10:38:25 130.196335 11.480995 BFGS: 61 10:38:25 128.554990 11.363849 BFGS: 62 10:38:25 126.950324 11.246168 BFGS: 63 10:38:25 125.381723 11.127833 BFGS: 64 10:38:25 123.848451 11.008768 BFGS: 65 10:38:25 122.349688 10.888932 BFGS: 66 10:38:25 120.883776 10.768906 BFGS: 67 10:38:25 119.444328 10.648542 BFGS: 68 10:38:26 118.028913 10.527079 BFGS: 69 10:38:26 116.636751 10.404440 BFGS: 70 10:38:26 115.267058 10.281439 BFGS: 71 10:38:26 113.917832 10.158198 BFGS: 72 10:38:26 112.587538 10.033777 BFGS: 73 10:38:26 111.275649 9.909390 BFGS: 74 10:38:26 109.981644 9.784684 BFGS: 75 10:38:26 108.705129 9.658886 BFGS: 76 10:38:27 107.445658 9.532091 BFGS: 77 10:38:27 106.202861 9.404397 BFGS: 78 10:38:27 104.975389 9.294426 BFGS: 79 10:38:27 103.765611 9.186208 BFGS: 80 10:38:27 102.572386 9.078498 BFGS: 81 10:38:27 101.393053 8.970652 BFGS: 82 10:38:27 100.224053 8.862158 BFGS: 83 10:38:27 99.065047 8.753104 BFGS: 84 10:38:27 97.915881 8.643584 BFGS: 85 10:38:27 96.776521 8.533685 BFGS: 86 10:38:28 95.647025 8.423492 BFGS: 87 10:38:28 94.536280 8.328362 BFGS: 88 10:38:28 93.440854 8.233888 BFGS: 89 10:38:28 92.360879 8.145455 BFGS: 90 10:38:28 91.296496 8.083396 BFGS: 91 10:38:28 90.247475 8.029324 BFGS: 92 10:38:28 89.214579 7.977956 BFGS: 93 10:38:28 88.197789 7.935978 BFGS: 94 10:38:29 87.198503 7.895366 BFGS: 95 10:38:29 86.216474 7.854789 BFGS: 96 10:38:29 85.251340 7.814143 BFGS: 97 10:38:29 84.302743 7.773338 BFGS: 98 10:38:29 83.370290 7.732774 BFGS: 99 10:38:29 82.453029 7.692720 BFGS: 100 10:38:29 81.550076 7.652248 BFGS: 101 10:38:29 80.661096 7.611309 BFGS: 102 10:38:29 79.785750 7.569857 BFGS: 103 10:38:30 78.923693 7.527861 BFGS: 104 10:38:30 78.074579 7.485295 BFGS: 105 10:38:30 77.238061 7.442141 BFGS: 106 10:38:30 76.413789 7.398388 BFGS: 107 10:38:30 75.601425 7.354047 BFGS: 108 10:38:30 74.800761 7.309164 BFGS: 109 10:38:30 74.011545 7.263736 BFGS: 110 10:38:30 73.233391 7.217763 BFGS: 111 10:38:30 72.465932 7.171250 BFGS: 112 10:38:31 71.708821 7.124206 BFGS: 113 10:38:31 70.961727 7.076649 BFGS: 114 10:38:31 70.224338 7.028594 BFGS: 115 10:38:31 69.496358 6.980064 BFGS: 116 10:38:31 68.777509 6.931079 BFGS: 117 10:38:31 68.067528 6.881663 BFGS: 118 10:38:31 67.366168 6.831839 BFGS: 119 10:38:31 66.673197 6.781632 BFGS: 120 10:38:32 65.988398 6.731066 BFGS: 121 10:38:32 65.311567 6.680165 BFGS: 122 10:38:32 64.642513 6.628953 BFGS: 123 10:38:32 63.981058 6.577455 BFGS: 124 10:38:32 63.327036 6.525693 BFGS: 125 10:38:32 62.680290 6.473690 BFGS: 126 10:38:32 62.040674 6.421469 BFGS: 127 10:38:32 61.408053 6.369051 BFGS: 128 10:38:33 60.782300 6.316457 BFGS: 129 10:38:33 60.163294 6.263713 BFGS: 130 10:38:33 59.550765 6.214372 BFGS: 131 10:38:33 58.943823 6.164862 BFGS: 132 10:38:33 58.342273 6.115199 BFGS: 133 10:38:33 57.746014 6.065406 BFGS: 134 10:38:33 57.154955 6.015508 BFGS: 135 10:38:33 56.569016 5.965524 BFGS: 136 10:38:33 55.988122 5.915475 BFGS: 137 10:38:34 55.412208 5.865377 BFGS: 138 10:38:34 54.841214 5.815249 BFGS: 139 10:38:34 54.275083 5.765104 BFGS: 140 10:38:34 53.713767 5.714958 BFGS: 141 10:38:34 53.157219 5.664825 BFGS: 142 10:38:34 52.605397 5.614717 BFGS: 143 10:38:34 52.058264 5.564646 BFGS: 144 10:38:35 51.515785 5.514624 BFGS: 145 10:38:35 50.977930 5.464662 BFGS: 146 10:38:35 50.444668 5.414771 BFGS: 147 10:38:35 49.915974 5.364959 BFGS: 148 10:38:35 49.391823 5.315238 BFGS: 149 10:38:35 48.872194 5.265615 BFGS: 150 10:38:35 48.357064 5.216100 BFGS: 151 10:38:36 47.846412 5.166701 BFGS: 152 10:38:36 47.340221 5.117426 BFGS: 153 10:38:36 46.838471 5.068283 BFGS: 154 10:38:36 46.340876 5.024473 BFGS: 155 10:38:36 45.847498 4.981733 BFGS: 156 10:38:36 45.358300 4.941469 BFGS: 157 10:38:36 44.873181 4.904137 BFGS: 158 10:38:36 44.392377 4.867067 BFGS: 159 10:38:36 43.915838 4.830224 BFGS: 160 10:38:37 43.443522 4.793577 BFGS: 161 10:38:37 42.975394 4.757105 BFGS: 162 10:38:37 42.511419 4.720790 BFGS: 163 10:38:37 42.051422 4.684741 BFGS: 164 10:38:37 41.594591 4.648804 BFGS: 165 10:38:37 41.140683 4.612888 BFGS: 166 10:38:37 40.689648 4.577014 BFGS: 167 10:38:37 40.241451 4.541198 BFGS: 168 10:38:38 39.796061 4.505449 BFGS: 169 10:38:38 39.353453 4.469775 BFGS: 170 10:38:38 38.913604 4.434179 BFGS: 171 10:38:38 38.476496 4.398663 BFGS: 172 10:38:38 38.042111 4.363225 BFGS: 173 10:38:38 37.610434 4.327865 BFGS: 174 10:38:38 37.181451 4.292580 BFGS: 175 10:38:39 36.755149 4.257367 BFGS: 176 10:38:39 36.331517 4.222220 BFGS: 177 10:38:39 35.910547 4.187136 BFGS: 178 10:38:39 35.492232 4.152109 BFGS: 179 10:38:39 35.076567 4.117135 BFGS: 180 10:38:39 34.663549 4.082208 BFGS: 181 10:38:39 34.253177 4.047322 BFGS: 182 10:38:39 33.845454 4.017401 BFGS: 183 10:38:40 33.440384 3.989970 BFGS: 184 10:38:40 33.037975 3.962452 BFGS: 185 10:38:40 32.638238 3.934842 BFGS: 186 10:38:40 32.241185 3.907379 BFGS: 187 10:38:40 31.846529 3.884544 BFGS: 188 10:38:40 31.453882 3.861665 BFGS: 189 10:38:40 31.063201 3.838728 BFGS: 190 10:38:41 30.674460 3.815722 BFGS: 191 10:38:41 30.287643 3.792636 BFGS: 192 10:38:41 29.902745 3.769459 BFGS: 193 10:38:41 29.519773 3.746183 BFGS: 194 10:38:41 29.138738 3.722799 BFGS: 195 10:38:41 28.759662 3.699299 BFGS: 196 10:38:41 28.382572 3.675674 BFGS: 197 10:38:42 28.007504 3.651918 BFGS: 198 10:38:42 27.634496 3.628023 BFGS: 199 10:38:42 27.263596 3.603982 BFGS: 200 10:38:42 26.894854 3.579788 BFGS: 201 10:38:42 26.528328 3.555435 BFGS: 202 10:38:42 26.164115 3.531048 BFGS: 203 10:38:42 25.802593 3.506586 BFGS: 204 10:38:42 25.443955 3.481957 BFGS: 205 10:38:43 25.088285 3.457152 BFGS: 206 10:38:43 24.735666 3.432163 BFGS: 207 10:38:43 24.386182 3.406986 BFGS: 208 10:38:43 24.039915 3.381618 BFGS: 209 10:38:43 23.696945 3.356055 BFGS: 210 10:38:43 23.357348 3.330297 BFGS: 211 10:38:43 23.021198 3.304345 BFGS: 212 10:38:44 22.688604 3.278204 BFGS: 213 10:38:44 22.360550 3.251951 BFGS: 214 10:38:44 22.037054 3.225591 BFGS: 215 10:38:44 21.718130 3.199130 BFGS: 216 10:38:44 21.403780 3.172574 BFGS: 217 10:38:44 21.094004 3.145931 BFGS: 218 10:38:44 20.788791 3.119209 BFGS: 219 10:38:44 20.488123 3.092416 BFGS: 220 10:38:45 20.191976 3.065563 BFGS: 221 10:38:45 19.900319 3.038657 BFGS: 222 10:38:45 19.613113 3.011710 BFGS: 223 10:38:45 19.330315 2.984732 BFGS: 224 10:38:45 19.051873 2.957734 BFGS: 225 10:38:45 18.777731 2.930726 BFGS: 226 10:38:45 18.507829 2.903720 BFGS: 227 10:38:45 18.242099 2.876726 BFGS: 228 10:38:45 17.980473 2.849756 BFGS: 229 10:38:46 17.722824 2.822944 BFGS: 230 10:38:46 17.468567 2.796318 BFGS: 231 10:38:46 17.217428 2.769648 BFGS: 232 10:38:46 16.969277 2.742940 BFGS: 233 10:38:46 16.724005 2.716205 BFGS: 234 10:38:46 16.481520 2.689448 BFGS: 235 10:38:46 16.241743 2.662679 BFGS: 236 10:38:46 16.004607 2.635905 BFGS: 237 10:38:47 15.770053 2.609135 BFGS: 238 10:38:47 15.538028 2.582377 BFGS: 239 10:38:47 15.308486 2.555638 BFGS: 240 10:38:47 15.081386 2.528927 BFGS: 241 10:38:47 14.856692 2.502251 BFGS: 242 10:38:47 14.634369 2.475620 BFGS: 243 10:38:47 14.414389 2.449039 BFGS: 244 10:38:47 14.196722 2.422517 BFGS: 245 10:38:48 13.981345 2.396062 BFGS: 246 10:38:48 13.768231 2.369680 BFGS: 247 10:38:48 13.557360 2.343379 BFGS: 248 10:38:48 13.348711 2.317166 BFGS: 249 10:38:48 13.142262 2.291047 BFGS: 250 10:38:48 12.937996 2.265029 BFGS: 251 10:38:48 12.735893 2.239119 BFGS: 252 10:38:48 12.535935 2.213321 BFGS: 253 10:38:49 12.338104 2.187643 BFGS: 254 10:38:49 12.142382 2.162089 BFGS: 255 10:38:49 11.948751 2.136666 BFGS: 256 10:38:49 11.757194 2.111377 BFGS: 257 10:38:49 11.567693 2.086228 BFGS: 258 10:38:49 11.380229 2.061224 BFGS: 259 10:38:49 11.194785 2.036369 BFGS: 260 10:38:49 11.011340 2.011666 BFGS: 261 10:38:49 10.829878 1.987119 BFGS: 262 10:38:50 10.650377 1.962733 BFGS: 263 10:38:50 10.472820 1.938509 BFGS: 264 10:38:50 10.297185 1.914452 BFGS: 265 10:38:50 10.123446 1.890563 BFGS: 266 10:38:50 9.951518 1.866834 BFGS: 267 10:38:50 9.781467 1.843247 BFGS: 268 10:38:50 9.613264 1.819802 BFGS: 269 10:38:50 9.446881 1.796500 BFGS: 270 10:38:50 9.282294 1.773339 BFGS: 271 10:38:51 9.119482 1.750320 BFGS: 272 10:38:51 8.958424 1.727443 BFGS: 273 10:38:51 8.799099 1.704707 BFGS: 274 10:38:51 8.641489 1.682112 BFGS: 275 10:38:51 8.485576 1.659657 BFGS: 276 10:38:51 8.331344 1.637342 BFGS: 277 10:38:51 8.178776 1.615166 BFGS: 278 10:38:51 8.027857 1.593130 BFGS: 279 10:38:52 7.878572 1.571232 BFGS: 280 10:38:52 7.730906 1.549472 BFGS: 281 10:38:52 7.584845 1.527849 BFGS: 282 10:38:52 7.440377 1.506363 BFGS: 283 10:38:52 7.297489 1.485013 BFGS: 284 10:38:52 7.156168 1.463799 BFGS: 285 10:38:52 7.016403 1.442720 BFGS: 286 10:38:52 6.878184 1.421775 BFGS: 287 10:38:53 6.741499 1.400964 BFGS: 288 10:38:53 6.606338 1.380286 BFGS: 289 10:38:53 6.472693 1.359740 BFGS: 290 10:38:53 6.340554 1.339327 BFGS: 291 10:38:53 6.209912 1.319044 BFGS: 292 10:38:53 6.080760 1.298892 BFGS: 293 10:38:53 5.953090 1.278869 BFGS: 294 10:38:53 5.826895 1.258976 BFGS: 295 10:38:53 5.702168 1.239212 BFGS: 296 10:38:53 5.578903 1.219575 BFGS: 297 10:38:54 5.457095 1.200066 BFGS: 298 10:38:54 5.336737 1.180683 BFGS: 299 10:38:54 5.217825 1.161426 BFGS: 300 10:38:54 5.100355 1.142295 BFGS: 301 10:38:54 4.984414 1.126145 BFGS: 302 10:38:54 4.870025 1.111699 BFGS: 303 10:38:54 4.757180 1.097279 BFGS: 304 10:38:54 4.645870 1.082885 BFGS: 305 10:38:54 4.536084 1.068516 BFGS: 306 10:38:55 4.427816 1.054172 BFGS: 307 10:38:55 4.321057 1.039852 BFGS: 308 10:38:55 4.215800 1.025556 BFGS: 309 10:38:55 4.112038 1.011283 BFGS: 310 10:38:55 4.009765 0.997034 BFGS: 311 10:38:55 3.908973 0.982808 BFGS: 312 10:38:55 3.809657 0.968604 BFGS: 313 10:38:55 3.711812 0.954423 BFGS: 314 10:38:55 3.615432 0.940264 BFGS: 315 10:38:55 3.520512 0.926128 BFGS: 316 10:38:56 3.427048 0.912014 BFGS: 317 10:38:56 3.335036 0.897923 BFGS: 318 10:38:56 3.244470 0.883854 BFGS: 319 10:38:56 3.155348 0.869808 BFGS: 320 10:38:56 3.067666 0.855785 BFGS: 321 10:38:56 2.981420 0.841785 BFGS: 322 10:38:56 2.896609 0.827808 BFGS: 323 10:38:56 2.813228 0.813855 BFGS: 324 10:38:56 2.731276 0.799926 BFGS: 325 10:38:56 2.650750 0.786021 BFGS: 326 10:38:56 2.571648 0.772141 BFGS: 327 10:38:57 2.493968 0.758287 BFGS: 328 10:38:57 2.417709 0.744459 BFGS: 329 10:38:57 2.342868 0.730658 BFGS: 330 10:38:57 2.269445 0.716885 BFGS: 331 10:38:57 2.197438 0.703140 BFGS: 332 10:38:57 2.126846 0.689424 BFGS: 333 10:38:57 2.057669 0.675739 BFGS: 334 10:38:57 1.989904 0.662084 BFGS: 335 10:38:57 1.923537 0.648516 BFGS: 336 10:38:57 1.858578 0.634958 BFGS: 337 10:38:58 1.795009 0.622088 BFGS: 338 10:38:58 1.732754 0.609455 BFGS: 339 10:38:58 1.671742 0.597251 BFGS: 340 10:38:58 1.611945 0.585100 BFGS: 341 10:38:58 1.553354 0.572997 BFGS: 342 10:38:58 1.495959 0.560942 BFGS: 343 10:38:58 1.439750 0.548934 BFGS: 344 10:38:58 1.384720 0.536973 BFGS: 345 10:38:58 1.330855 0.525064 BFGS: 346 10:38:58 1.278167 0.513199 BFGS: 347 10:38:59 1.226649 0.501379 BFGS: 348 10:38:59 1.176292 0.489606 BFGS: 349 10:38:59 1.127089 0.477879 BFGS: 350 10:38:59 1.079033 0.466199 BFGS: 351 10:38:59 1.032117 0.454567 BFGS: 352 10:38:59 0.986334 0.442983 BFGS: 353 10:38:59 0.941678 0.431449 BFGS: 354 10:38:59 0.898143 0.419963 BFGS: 355 10:38:59 0.855722 0.408528 BFGS: 356 10:38:59 0.814410 0.397142 BFGS: 357 10:39:00 0.774201 0.385807 BFGS: 358 10:39:00 0.735088 0.374523 BFGS: 359 10:39:00 0.697067 0.363290 BFGS: 360 10:39:00 0.660132 0.352109 BFGS: 361 10:39:00 0.624277 0.340979 BFGS: 362 10:39:00 0.589498 0.329902 BFGS: 363 10:39:00 0.555789 0.318877 BFGS: 364 10:39:00 0.523145 0.307904 BFGS: 365 10:39:00 0.491561 0.296985 BFGS: 366 10:39:00 0.461032 0.286118 BFGS: 367 10:39:00 0.431553 0.275305 BFGS: 368 10:39:00 0.403119 0.264546 BFGS: 369 10:39:00 0.375727 0.253841 BFGS: 370 10:39:01 0.349370 0.243191 BFGS: 371 10:39:01 0.324045 0.232596 BFGS: 372 10:39:01 0.299746 0.222055 BFGS: 373 10:39:01 0.276470 0.211571 BFGS: 374 10:39:01 0.254212 0.201143 BFGS: 375 10:39:01 0.232968 0.190773 BFGS: 376 10:39:01 0.212723 0.181134 BFGS: 377 10:39:01 0.193452 0.171767 BFGS: 378 10:39:01 0.175148 0.162469 BFGS: 379 10:39:01 0.157808 0.153239 BFGS: 380 10:39:02 0.141426 0.144077 BFGS: 381 10:39:02 0.126001 0.134982 BFGS: 382 10:39:02 0.111530 0.125955 BFGS: 383 10:39:02 0.098008 0.116999 BFGS: 384 10:39:02 0.085435 0.108116 BFGS: 385 10:39:02 0.073807 0.099311 BFGS: 386 10:39:02 0.063123 0.095471 BFGS: 387 10:39:02 0.053381 0.091424 BFGS: 388 10:39:02 0.044579 0.087070 BFGS: 389 10:39:03 0.036715 0.082407 BFGS: 390 10:39:03 0.029788 0.077426 BFGS: 391 10:39:03 0.023788 0.067926 BFGS: 392 10:39:03 0.018669 0.061818 BFGS: 393 10:39:03 0.014411 0.058383 BFGS: 394 10:39:03 0.010921 0.054920 BFGS: 395 10:39:03 0.008142 0.051411 BFGS: 396 10:39:03 0.005947 0.047846 BFGS: 397 10:39:03 0.004240 0.044218 BFGS: 398 10:39:03 0.002913 0.040549 BFGS: 399 10:39:04 0.001964 0.036856 BFGS: 400 10:39:04 0.001372 0.033532 BFGS: 401 10:39:04 0.001052 0.030312 BFGS: 402 10:39:04 0.000831 0.026988 BFGS: 403 10:39:04 0.000638 0.023650 BFGS: 404 10:39:04 0.000471 0.020315 BFGS: 405 10:39:04 0.000330 0.016985 BFGS: 406 10:39:04 0.000213 0.013657 BFGS: 407 10:39:04 0.000122 0.010334 BFGS: 408 10:39:04 0.000056 0.007014 BFGS: 409 10:39:04 0.000016 0.003698 BFGS: 410 10:39:05 0.000000 0.000385 BFGS: 411 10:39:05 0.000000 0.000000 BFGS: 412 10:39:05 -0.000000 0.000000 Minimization converged after 412 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.496148681687001e-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 = [[0.83054221 0. 0.02087132] [0.16945779 0. 0.97912868] [0.33054221 0.5 0.02087132] [0.66945779 0.5 0.97912868] [0.4518014 0. 0.81703946] [0.5481986 0. 0.18296054] [0.9518014 0.5 0.81703946] [0.0481986 0.5 0.18296054] [0.72245088 0. 0.32827726] [0.27754912 0. 0.67172274] [0.22245088 0.5 0.32827726] [0.77754912 0.5 0.67172274] [0.40422952 0. 0.40308112] [0.59577048 0. 0.59691888] [0.90422952 0.5 0.40308112] [0.09577048 0.5 0.59691888]] cellpar = Cell([[31.00916268192344, 1.6824338909119805e-16, -3.348694664358993], [2.5540596321898002e-17, 5.499999999991506, -4.38029769683893e-17], [0.13660198118811148, -1.565617379414635e-16, 13.655820173314615]]) 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 = [ 3.28964755e-46 -1.49614868e-13 -3.79680004e-46 1.09200999e-34 1.50263297e-45 -2.18448868e-32] energy per atom = -4.996003610813204e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0