element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 17:30:57 639.361585 87.9808 BFGS: 1 17:30:57 626.326623 85.8254 BFGS: 2 17:30:58 613.611966 83.7099 BFGS: 3 17:30:58 601.211719 81.6331 BFGS: 4 17:30:58 589.120038 79.6090 BFGS: 5 17:30:58 577.316219 77.7808 BFGS: 6 17:30:58 565.784142 75.9856 BFGS: 7 17:30:58 554.518925 74.2226 BFGS: 8 17:30:58 543.515802 72.4909 BFGS: 9 17:30:58 532.770115 70.7920 BFGS: 10 17:30:58 522.272905 69.1755 BFGS: 11 17:30:58 512.016043 67.5873 BFGS: 12 17:30:58 501.995337 66.0267 BFGS: 13 17:30:58 492.206690 64.4930 BFGS: 14 17:30:58 482.646102 62.9858 BFGS: 15 17:30:58 473.309664 61.5043 BFGS: 16 17:30:58 464.193554 60.0480 BFGS: 17 17:30:58 455.294038 58.6163 BFGS: 18 17:30:58 446.607465 57.2086 BFGS: 19 17:30:58 438.128960 55.8604 BFGS: 20 17:30:58 429.846797 54.5721 BFGS: 21 17:30:58 421.756274 53.3051 BFGS: 22 17:30:58 413.854232 52.0589 BFGS: 23 17:30:58 406.137581 50.8331 BFGS: 24 17:30:58 398.603297 49.6273 BFGS: 25 17:30:58 391.248425 48.4409 BFGS: 26 17:30:58 384.061510 47.3984 BFGS: 27 17:30:58 377.028000 46.3844 BFGS: 28 17:30:58 370.145371 45.3866 BFGS: 29 17:30:58 363.411227 44.4046 BFGS: 30 17:30:58 356.823223 43.4380 BFGS: 31 17:30:58 350.379065 42.4866 BFGS: 32 17:30:58 344.076503 41.5500 BFGS: 33 17:30:58 337.913339 40.6279 BFGS: 34 17:30:58 331.887415 39.7201 BFGS: 35 17:30:58 325.996620 38.8261 BFGS: 36 17:30:58 320.238886 37.9459 BFGS: 37 17:30:58 314.612188 37.0790 BFGS: 38 17:30:58 309.114378 36.2412 BFGS: 39 17:30:58 303.732452 35.5196 BFGS: 40 17:30:58 298.457952 34.8088 BFGS: 41 17:30:58 293.289275 34.1086 BFGS: 42 17:30:58 288.224849 33.4188 BFGS: 43 17:30:58 283.263134 32.7391 BFGS: 44 17:30:58 278.402618 32.0694 BFGS: 45 17:30:58 273.641821 31.4095 BFGS: 46 17:30:58 268.979290 30.7592 BFGS: 47 17:30:58 264.413585 30.1219 BFGS: 48 17:30:58 259.938690 29.5448 BFGS: 49 17:30:58 255.549733 28.9760 BFGS: 50 17:30:58 251.245486 28.4153 BFGS: 51 17:30:58 247.024745 27.8626 BFGS: 52 17:30:58 242.886327 27.3176 BFGS: 53 17:30:58 238.829074 26.7803 BFGS: 54 17:30:58 234.851848 26.2506 BFGS: 55 17:30:58 230.953532 25.7282 BFGS: 56 17:30:58 227.133029 25.2130 BFGS: 57 17:30:59 223.389265 24.7050 BFGS: 58 17:30:59 219.721183 24.2039 BFGS: 59 17:30:59 216.127746 23.7097 BFGS: 60 17:30:59 212.607937 23.2222 BFGS: 61 17:30:59 209.160756 22.7413 BFGS: 62 17:30:59 205.785221 22.2669 BFGS: 63 17:30:59 202.480369 21.7988 BFGS: 64 17:30:59 199.245254 21.3371 BFGS: 65 17:30:59 196.078944 20.8814 BFGS: 66 17:30:59 192.978134 20.4761 BFGS: 67 17:30:59 189.935479 20.0934 BFGS: 68 17:30:59 186.949851 19.7158 BFGS: 69 17:30:59 184.020501 19.3430 BFGS: 70 17:30:59 181.146697 18.9752 BFGS: 71 17:30:59 178.327717 18.6120 BFGS: 72 17:30:59 175.562851 18.2536 BFGS: 73 17:30:59 172.851404 17.8998 BFGS: 74 17:30:59 170.192690 17.5505 BFGS: 75 17:30:59 167.586036 17.2056 BFGS: 76 17:30:59 165.030780 16.8652 BFGS: 77 17:30:59 162.526272 16.5290 BFGS: 78 17:30:59 160.071872 16.1970 BFGS: 79 17:30:59 157.666934 15.8736 BFGS: 80 17:30:59 155.304048 15.6320 BFGS: 81 17:30:59 152.977180 15.3934 BFGS: 82 17:30:59 150.685884 15.1577 BFGS: 83 17:30:59 148.429720 14.9249 BFGS: 84 17:30:59 146.208257 14.6950 BFGS: 85 17:30:59 144.021070 14.4679 BFGS: 86 17:30:59 141.867741 14.2436 BFGS: 87 17:30:59 139.747858 14.0220 BFGS: 88 17:30:59 137.661018 13.8030 BFGS: 89 17:30:59 135.606821 13.5867 BFGS: 90 17:30:59 133.584876 13.3730 BFGS: 91 17:30:59 131.594798 13.1618 BFGS: 92 17:30:59 129.636207 12.9531 BFGS: 93 17:30:59 127.708731 12.7470 BFGS: 94 17:30:59 125.812000 12.5432 BFGS: 95 17:30:59 123.945655 12.3418 BFGS: 96 17:30:59 122.109338 12.1428 BFGS: 97 17:30:59 120.302699 11.9461 BFGS: 98 17:30:59 118.525393 11.7517 BFGS: 99 17:30:59 116.777080 11.5595 BFGS: 100 17:30:59 115.057426 11.3696 BFGS: 101 17:30:59 113.366102 11.1818 BFGS: 102 17:30:59 111.702782 10.9962 BFGS: 103 17:30:59 110.067148 10.8126 BFGS: 104 17:30:59 108.458885 10.6312 BFGS: 105 17:30:59 106.877682 10.4518 BFGS: 106 17:30:59 105.323236 10.2745 BFGS: 107 17:30:59 103.795245 10.0991 BFGS: 108 17:30:59 102.293412 9.9257 BFGS: 109 17:30:59 100.816958 9.7688 BFGS: 110 17:30:59 99.361954 9.6315 BFGS: 111 17:31:00 97.927418 9.4958 BFGS: 112 17:31:00 96.513124 9.3616 BFGS: 113 17:31:00 95.118851 9.2289 BFGS: 114 17:31:00 93.744378 9.0976 BFGS: 115 17:31:00 92.389490 8.9678 BFGS: 116 17:31:00 91.053974 8.8393 BFGS: 117 17:31:00 89.737621 8.7123 BFGS: 118 17:31:00 88.440223 8.5866 BFGS: 119 17:31:00 87.161576 8.4623 BFGS: 120 17:31:00 85.901480 8.3392 BFGS: 121 17:31:00 84.659736 8.2175 BFGS: 122 17:31:00 83.436150 8.0971 BFGS: 123 17:31:00 82.230529 7.9780 BFGS: 124 17:31:00 81.042683 7.8601 BFGS: 125 17:31:00 79.872425 7.7435 BFGS: 126 17:31:00 78.719571 7.6281 BFGS: 127 17:31:00 77.583938 7.5139 BFGS: 128 17:31:00 76.465347 7.4009 BFGS: 129 17:31:00 75.363622 7.2890 BFGS: 130 17:31:00 74.278587 7.1783 BFGS: 131 17:31:00 73.210071 7.0688 BFGS: 132 17:31:00 72.157904 6.9603 BFGS: 133 17:31:00 71.121792 6.8578 BFGS: 134 17:31:00 70.100074 6.7652 BFGS: 135 17:31:00 69.092172 6.6736 BFGS: 136 17:31:00 68.097945 6.5829 BFGS: 137 17:31:00 67.117257 6.4931 BFGS: 138 17:31:00 66.149970 6.4042 BFGS: 139 17:31:00 65.195950 6.3162 BFGS: 140 17:31:00 64.255064 6.2291 BFGS: 141 17:31:00 63.327182 6.1428 BFGS: 142 17:31:00 62.412174 6.0574 BFGS: 143 17:31:00 61.509912 5.9729 BFGS: 144 17:31:00 60.620272 5.8891 BFGS: 145 17:31:00 59.743129 5.8062 BFGS: 146 17:31:00 58.878360 5.7241 BFGS: 147 17:31:00 58.025844 5.6429 BFGS: 148 17:31:00 57.185463 5.5624 BFGS: 149 17:31:00 56.357098 5.4826 BFGS: 150 17:31:00 55.540632 5.4037 BFGS: 151 17:31:00 54.735952 5.3255 BFGS: 152 17:31:00 53.942944 5.2481 BFGS: 153 17:31:00 53.161496 5.1714 BFGS: 154 17:31:00 52.391498 5.0954 BFGS: 155 17:31:00 51.632840 5.0202 BFGS: 156 17:31:00 50.885414 4.9456 BFGS: 157 17:31:00 50.149116 4.8718 BFGS: 158 17:31:00 49.423839 4.7987 BFGS: 159 17:31:00 48.709479 4.7262 BFGS: 160 17:31:00 48.005936 4.6545 BFGS: 161 17:31:00 47.313107 4.5834 BFGS: 162 17:31:00 46.630892 4.5129 BFGS: 163 17:31:00 45.959194 4.4432 BFGS: 164 17:31:00 45.297914 4.3740 BFGS: 165 17:31:00 44.646957 4.3055 BFGS: 166 17:31:00 44.006228 4.2376 BFGS: 167 17:31:00 43.375632 4.1704 BFGS: 168 17:31:01 42.755077 4.1038 BFGS: 169 17:31:01 42.144472 4.0377 BFGS: 170 17:31:01 41.543726 3.9723 BFGS: 171 17:31:01 40.952749 3.9075 BFGS: 172 17:31:01 40.371454 3.8432 BFGS: 173 17:31:01 39.799753 3.7796 BFGS: 174 17:31:01 39.237560 3.7165 BFGS: 175 17:31:01 38.684789 3.6539 BFGS: 176 17:31:01 38.141358 3.5919 BFGS: 177 17:31:01 37.607182 3.5305 BFGS: 178 17:31:01 37.082179 3.4696 BFGS: 179 17:31:01 36.566269 3.4093 BFGS: 180 17:31:01 36.059370 3.3495 BFGS: 181 17:31:01 35.561405 3.2902 BFGS: 182 17:31:01 35.072294 3.2314 BFGS: 183 17:31:01 34.591959 3.1731 BFGS: 184 17:31:01 34.120326 3.1154 BFGS: 185 17:31:01 33.657316 3.0581 BFGS: 186 17:31:01 33.202857 3.0014 BFGS: 187 17:31:01 32.756874 2.9451 BFGS: 188 17:31:01 32.319294 2.8894 BFGS: 189 17:31:01 31.890044 2.8341 BFGS: 190 17:31:01 31.469054 2.7792 BFGS: 191 17:31:01 31.056253 2.7249 BFGS: 192 17:31:01 30.651570 2.6710 BFGS: 193 17:31:01 30.254934 2.6185 BFGS: 194 17:31:01 29.864720 2.5844 BFGS: 195 17:31:01 29.479604 2.5505 BFGS: 196 17:31:01 29.099544 2.5170 BFGS: 197 17:31:01 28.724498 2.4837 BFGS: 198 17:31:01 28.354422 2.4507 BFGS: 199 17:31:01 27.989277 2.4180 BFGS: 200 17:31:01 27.629020 2.3855 BFGS: 201 17:31:01 27.273611 2.3533 BFGS: 202 17:31:01 26.923009 2.3214 BFGS: 203 17:31:01 26.577176 2.2897 BFGS: 204 17:31:01 26.236072 2.2584 BFGS: 205 17:31:01 25.899657 2.2272 BFGS: 206 17:31:01 25.567894 2.1963 BFGS: 207 17:31:01 25.240745 2.1657 BFGS: 208 17:31:01 24.918171 2.1353 BFGS: 209 17:31:01 24.600136 2.1052 BFGS: 210 17:31:01 24.286603 2.0753 BFGS: 211 17:31:01 23.977535 2.0456 BFGS: 212 17:31:01 23.672896 2.0162 BFGS: 213 17:31:01 23.372652 1.9871 BFGS: 214 17:31:01 23.076766 1.9581 BFGS: 215 17:31:01 22.785203 1.9294 BFGS: 216 17:31:01 22.497930 1.9009 BFGS: 217 17:31:01 22.214912 1.8727 BFGS: 218 17:31:01 21.936115 1.8446 BFGS: 219 17:31:01 21.661506 1.8168 BFGS: 220 17:31:01 21.391052 1.7893 BFGS: 221 17:31:01 21.124720 1.7619 BFGS: 222 17:31:01 20.862478 1.7347 BFGS: 223 17:31:01 20.604293 1.7078 BFGS: 224 17:31:01 20.350134 1.6810 BFGS: 225 17:31:02 20.099970 1.6545 BFGS: 226 17:31:02 19.853769 1.6282 BFGS: 227 17:31:02 19.611502 1.6021 BFGS: 228 17:31:02 19.373137 1.5762 BFGS: 229 17:31:02 19.138644 1.5504 BFGS: 230 17:31:02 18.907993 1.5249 BFGS: 231 17:31:02 18.681156 1.4996 BFGS: 232 17:31:02 18.458103 1.4745 BFGS: 233 17:31:02 18.238804 1.4495 BFGS: 234 17:31:02 18.023232 1.4248 BFGS: 235 17:31:02 17.811358 1.4002 BFGS: 236 17:31:02 17.603154 1.3759 BFGS: 237 17:31:02 17.398593 1.3517 BFGS: 238 17:31:02 17.197646 1.3277 BFGS: 239 17:31:02 17.000288 1.3038 BFGS: 240 17:31:02 16.806490 1.2802 BFGS: 241 17:31:02 16.616226 1.2567 BFGS: 242 17:31:02 16.429470 1.2334 BFGS: 243 17:31:02 16.246195 1.2103 BFGS: 244 17:31:02 16.066377 1.1873 BFGS: 245 17:31:02 15.889989 1.1645 BFGS: 246 17:31:02 15.717005 1.1419 BFGS: 247 17:31:02 15.547402 1.1195 BFGS: 248 17:31:02 15.381153 1.0972 BFGS: 249 17:31:02 15.218235 1.0751 BFGS: 250 17:31:02 15.058622 1.0531 BFGS: 251 17:31:02 14.902292 1.0313 BFGS: 252 17:31:02 14.749219 1.0097 BFGS: 253 17:31:02 14.599381 0.9882 BFGS: 254 17:31:02 14.452735 0.9687 BFGS: 255 17:31:02 14.307994 0.9612 BFGS: 256 17:31:02 14.164368 0.9538 BFGS: 257 17:31:02 14.021849 0.9465 BFGS: 258 17:31:02 13.880430 0.9391 BFGS: 259 17:31:02 13.740102 0.9319 BFGS: 260 17:31:02 13.600858 0.9247 BFGS: 261 17:31:02 13.462691 0.9175 BFGS: 262 17:31:02 13.325591 0.9105 BFGS: 263 17:31:02 13.189553 0.9034 BFGS: 264 17:31:02 13.054568 0.8964 BFGS: 265 17:31:02 12.920628 0.8895 BFGS: 266 17:31:02 12.787728 0.8826 BFGS: 267 17:31:02 12.655858 0.8757 BFGS: 268 17:31:02 12.525013 0.8689 BFGS: 269 17:31:02 12.395184 0.8622 BFGS: 270 17:31:02 12.266366 0.8554 BFGS: 271 17:31:02 12.138549 0.8488 BFGS: 272 17:31:02 12.011729 0.8422 BFGS: 273 17:31:02 11.885898 0.8356 BFGS: 274 17:31:02 11.761048 0.8291 BFGS: 275 17:31:02 11.637174 0.8226 BFGS: 276 17:31:02 11.514269 0.8162 BFGS: 277 17:31:02 11.392325 0.8098 BFGS: 278 17:31:02 11.271337 0.8034 BFGS: 279 17:31:02 11.151297 0.7971 BFGS: 280 17:31:02 11.032200 0.7909 BFGS: 281 17:31:02 10.914038 0.7846 BFGS: 282 17:31:03 10.796806 0.7785 BFGS: 283 17:31:03 10.680498 0.7723 BFGS: 284 17:31:03 10.565106 0.7662 BFGS: 285 17:31:03 10.450626 0.7602 BFGS: 286 17:31:03 10.337050 0.7542 BFGS: 287 17:31:03 10.224372 0.7482 BFGS: 288 17:31:03 10.112588 0.7423 BFGS: 289 17:31:03 10.001690 0.7364 BFGS: 290 17:31:03 9.891672 0.7305 BFGS: 291 17:31:03 9.782530 0.7247 BFGS: 292 17:31:03 9.674257 0.7189 BFGS: 293 17:31:03 9.566846 0.7132 BFGS: 294 17:31:03 9.460294 0.7075 BFGS: 295 17:31:03 9.354594 0.7018 BFGS: 296 17:31:03 9.249740 0.6962 BFGS: 297 17:31:03 9.145726 0.6906 BFGS: 298 17:31:03 9.042548 0.6851 BFGS: 299 17:31:03 8.940200 0.6796 BFGS: 300 17:31:03 8.838677 0.6741 BFGS: 301 17:31:03 8.737972 0.6686 BFGS: 302 17:31:03 8.638081 0.6632 BFGS: 303 17:31:03 8.538999 0.6579 BFGS: 304 17:31:03 8.440719 0.6525 BFGS: 305 17:31:03 8.343238 0.6472 BFGS: 306 17:31:03 8.246550 0.6420 BFGS: 307 17:31:03 8.150650 0.6367 BFGS: 308 17:31:03 8.055532 0.6315 BFGS: 309 17:31:03 7.961192 0.6264 BFGS: 310 17:31:03 7.867625 0.6212 BFGS: 311 17:31:03 7.774826 0.6161 BFGS: 312 17:31:03 7.682790 0.6110 BFGS: 313 17:31:03 7.591512 0.6060 BFGS: 314 17:31:03 7.500988 0.6010 BFGS: 315 17:31:03 7.411212 0.5960 BFGS: 316 17:31:03 7.322180 0.5911 BFGS: 317 17:31:03 7.233887 0.5862 BFGS: 318 17:31:03 7.146328 0.5813 BFGS: 319 17:31:03 7.059500 0.5764 BFGS: 320 17:31:03 6.973397 0.5716 BFGS: 321 17:31:03 6.888015 0.5668 BFGS: 322 17:31:03 6.803350 0.5621 BFGS: 323 17:31:03 6.719396 0.5573 BFGS: 324 17:31:03 6.636150 0.5526 BFGS: 325 17:31:03 6.553607 0.5480 BFGS: 326 17:31:03 6.471763 0.5433 BFGS: 327 17:31:03 6.390613 0.5387 BFGS: 328 17:31:03 6.310153 0.5341 BFGS: 329 17:31:03 6.230380 0.5295 BFGS: 330 17:31:03 6.151288 0.5250 BFGS: 331 17:31:03 6.072875 0.5205 BFGS: 332 17:31:03 5.995134 0.5160 BFGS: 333 17:31:03 5.918063 0.5116 BFGS: 334 17:31:03 5.841657 0.5072 BFGS: 335 17:31:03 5.765913 0.5028 BFGS: 336 17:31:03 5.690826 0.4984 BFGS: 337 17:31:03 5.616392 0.4941 BFGS: 338 17:31:03 5.542608 0.4897 BFGS: 339 17:31:04 5.469469 0.4854 BFGS: 340 17:31:04 5.396972 0.4812 BFGS: 341 17:31:04 5.325113 0.4769 BFGS: 342 17:31:04 5.253888 0.4727 BFGS: 343 17:31:04 5.183292 0.4685 BFGS: 344 17:31:04 5.113324 0.4644 BFGS: 345 17:31:04 5.043978 0.4602 BFGS: 346 17:31:04 4.975251 0.4561 BFGS: 347 17:31:04 4.907139 0.4520 BFGS: 348 17:31:04 4.839639 0.4480 BFGS: 349 17:31:04 4.772748 0.4439 BFGS: 350 17:31:04 4.706461 0.4399 BFGS: 351 17:31:04 4.640774 0.4359 BFGS: 352 17:31:04 4.575686 0.4319 BFGS: 353 17:31:04 4.511191 0.4280 BFGS: 354 17:31:04 4.447287 0.4241 BFGS: 355 17:31:04 4.383970 0.4202 BFGS: 356 17:31:04 4.321237 0.4163 BFGS: 357 17:31:04 4.259083 0.4124 BFGS: 358 17:31:04 4.197507 0.4086 BFGS: 359 17:31:04 4.136505 0.4048 BFGS: 360 17:31:04 4.076072 0.4010 BFGS: 361 17:31:04 4.016207 0.3972 BFGS: 362 17:31:04 3.956905 0.3935 BFGS: 363 17:31:04 3.898164 0.3897 BFGS: 364 17:31:04 3.839981 0.3860 BFGS: 365 17:31:04 3.782351 0.3824 BFGS: 366 17:31:04 3.725272 0.3787 BFGS: 367 17:31:04 3.668741 0.3751 BFGS: 368 17:31:04 3.612755 0.3714 BFGS: 369 17:31:04 3.557311 0.3678 BFGS: 370 17:31:04 3.502405 0.3643 BFGS: 371 17:31:04 3.448034 0.3607 BFGS: 372 17:31:04 3.394196 0.3572 BFGS: 373 17:31:04 3.340887 0.3536 BFGS: 374 17:31:04 3.288105 0.3501 BFGS: 375 17:31:04 3.235847 0.3467 BFGS: 376 17:31:04 3.184109 0.3432 BFGS: 377 17:31:04 3.132889 0.3397 BFGS: 378 17:31:04 3.082183 0.3363 BFGS: 379 17:31:04 3.031990 0.3329 BFGS: 380 17:31:04 2.982306 0.3295 BFGS: 381 17:31:04 2.933128 0.3262 BFGS: 382 17:31:04 2.884454 0.3228 BFGS: 383 17:31:04 2.836280 0.3195 BFGS: 384 17:31:04 2.788604 0.3162 BFGS: 385 17:31:04 2.741424 0.3129 BFGS: 386 17:31:04 2.694736 0.3096 BFGS: 387 17:31:04 2.648537 0.3064 BFGS: 388 17:31:04 2.602826 0.3031 BFGS: 389 17:31:04 2.557599 0.2999 BFGS: 390 17:31:04 2.512855 0.2967 BFGS: 391 17:31:04 2.468589 0.2935 BFGS: 392 17:31:04 2.424800 0.2903 BFGS: 393 17:31:04 2.381485 0.2872 BFGS: 394 17:31:04 2.338641 0.2841 BFGS: 395 17:31:04 2.296266 0.2809 BFGS: 396 17:31:05 2.254358 0.2778 BFGS: 397 17:31:05 2.212913 0.2748 BFGS: 398 17:31:05 2.171930 0.2717 BFGS: 399 17:31:05 2.131405 0.2686 BFGS: 400 17:31:05 2.091337 0.2656 BFGS: 401 17:31:05 2.051723 0.2626 BFGS: 402 17:31:05 2.012561 0.2596 BFGS: 403 17:31:05 1.973847 0.2566 BFGS: 404 17:31:05 1.935581 0.2536 BFGS: 405 17:31:05 1.897758 0.2507 BFGS: 406 17:31:05 1.860378 0.2477 BFGS: 407 17:31:05 1.823438 0.2448 BFGS: 408 17:31:05 1.786934 0.2419 BFGS: 409 17:31:05 1.750866 0.2390 BFGS: 410 17:31:05 1.715231 0.2361 BFGS: 411 17:31:05 1.680026 0.2333 BFGS: 412 17:31:05 1.645249 0.2304 BFGS: 413 17:31:05 1.610899 0.2276 BFGS: 414 17:31:05 1.576972 0.2248 BFGS: 415 17:31:05 1.543467 0.2220 BFGS: 416 17:31:05 1.510381 0.2192 BFGS: 417 17:31:05 1.477712 0.2164 BFGS: 418 17:31:05 1.445458 0.2136 BFGS: 419 17:31:05 1.413617 0.2109 BFGS: 420 17:31:05 1.382187 0.2082 BFGS: 421 17:31:05 1.351165 0.2055 BFGS: 422 17:31:05 1.320550 0.2028 BFGS: 423 17:31:05 1.290340 0.2001 BFGS: 424 17:31:05 1.260531 0.1974 BFGS: 425 17:31:05 1.231123 0.1947 BFGS: 426 17:31:05 1.202113 0.1921 BFGS: 427 17:31:05 1.173500 0.1894 BFGS: 428 17:31:05 1.145280 0.1868 BFGS: 429 17:31:05 1.117453 0.1842 BFGS: 430 17:31:05 1.090016 0.1816 BFGS: 431 17:31:05 1.062967 0.1790 BFGS: 432 17:31:05 1.036304 0.1765 BFGS: 433 17:31:05 1.010025 0.1739 BFGS: 434 17:31:05 0.984129 0.1714 BFGS: 435 17:31:05 0.958613 0.1688 BFGS: 436 17:31:05 0.933476 0.1663 BFGS: 437 17:31:05 0.908715 0.1638 BFGS: 438 17:31:05 0.884329 0.1613 BFGS: 439 17:31:05 0.860316 0.1588 BFGS: 440 17:31:05 0.836674 0.1564 BFGS: 441 17:31:05 0.813400 0.1539 BFGS: 442 17:31:05 0.790494 0.1515 BFGS: 443 17:31:05 0.767954 0.1491 BFGS: 444 17:31:05 0.745777 0.1466 BFGS: 445 17:31:05 0.723962 0.1442 BFGS: 446 17:31:05 0.702507 0.1418 BFGS: 447 17:31:05 0.681410 0.1395 BFGS: 448 17:31:05 0.660669 0.1371 BFGS: 449 17:31:05 0.640284 0.1347 BFGS: 450 17:31:05 0.620251 0.1324 BFGS: 451 17:31:05 0.600569 0.1300 BFGS: 452 17:31:05 0.581237 0.1277 BFGS: 453 17:31:06 0.562253 0.1254 BFGS: 454 17:31:06 0.543615 0.1231 BFGS: 455 17:31:06 0.525321 0.1208 BFGS: 456 17:31:06 0.507371 0.1185 BFGS: 457 17:31:06 0.489761 0.1163 BFGS: 458 17:31:06 0.472490 0.1140 BFGS: 459 17:31:06 0.455558 0.1118 BFGS: 460 17:31:06 0.438961 0.1095 BFGS: 461 17:31:06 0.422699 0.1073 BFGS: 462 17:31:06 0.406770 0.1051 BFGS: 463 17:31:06 0.391172 0.1029 BFGS: 464 17:31:06 0.375904 0.1007 BFGS: 465 17:31:06 0.360964 0.0985 BFGS: 466 17:31:06 0.346351 0.0963 BFGS: 467 17:31:06 0.332062 0.0942 BFGS: 468 17:31:06 0.318097 0.0920 BFGS: 469 17:31:06 0.304454 0.0899 BFGS: 470 17:31:06 0.291131 0.0878 BFGS: 471 17:31:06 0.278127 0.0856 BFGS: 472 17:31:06 0.265441 0.0835 BFGS: 473 17:31:06 0.253070 0.0814 BFGS: 474 17:31:06 0.241014 0.0793 BFGS: 475 17:31:06 0.229270 0.0773 BFGS: 476 17:31:06 0.217838 0.0752 BFGS: 477 17:31:06 0.206715 0.0731 BFGS: 478 17:31:06 0.195902 0.0711 BFGS: 479 17:31:06 0.185395 0.0690 BFGS: 480 17:31:06 0.175193 0.0670 BFGS: 481 17:31:06 0.165296 0.0650 BFGS: 482 17:31:06 0.155701 0.0630 BFGS: 483 17:31:06 0.146408 0.0610 BFGS: 484 17:31:06 0.137415 0.0590 BFGS: 485 17:31:06 0.128720 0.0570 BFGS: 486 17:31:06 0.120322 0.0550 BFGS: 487 17:31:06 0.112220 0.0530 BFGS: 488 17:31:06 0.104412 0.0511 BFGS: 489 17:31:06 0.096898 0.0491 BFGS: 490 17:31:06 0.089675 0.0472 BFGS: 491 17:31:06 0.082742 0.0453 BFGS: 492 17:31:06 0.076098 0.0433 BFGS: 493 17:31:06 0.069742 0.0414 BFGS: 494 17:31:06 0.063672 0.0395 BFGS: 495 17:31:06 0.057887 0.0376 BFGS: 496 17:31:06 0.052386 0.0357 BFGS: 497 17:31:06 0.047168 0.0339 BFGS: 498 17:31:06 0.042230 0.0320 BFGS: 499 17:31:06 0.037572 0.0301 BFGS: 500 17:31:06 0.033193 0.0283 BFGS: 501 17:31:06 0.029091 0.0264 BFGS: 502 17:31:06 0.025266 0.0246 BFGS: 503 17:31:06 0.021715 0.0228 BFGS: 504 17:31:06 0.018437 0.0209 BFGS: 505 17:31:06 0.015432 0.0191 BFGS: 506 17:31:06 0.012698 0.0173 BFGS: 507 17:31:06 0.010234 0.0155 BFGS: 508 17:31:06 0.008038 0.0137 BFGS: 509 17:31:07 0.006110 0.0120 BFGS: 510 17:31:07 0.004448 0.0102 BFGS: 511 17:31:07 0.003052 0.0084 BFGS: 512 17:31:07 0.001919 0.0067 BFGS: 513 17:31:07 0.001049 0.0049 BFGS: 514 17:31:07 0.000440 0.0032 BFGS: 515 17:31:07 0.000092 0.0015 BFGS: 516 17:31:07 0.000000 0.0000 BFGS: 517 17:31:07 0.000000 0.0000 BFGS: 518 17:31:07 -0.000000 0.0000 Minimization converged after 518 steps. Maximum force component: 2.4462595780309503e-32 eV/Angstrom Maximum stress component: 2.3337554143036e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.00675264e-33 2.49907000e-32 0.00000000e+00] [1.20805808e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.46849830e-32] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[23.094010767583338, -1.1039882100653054e-31, 2.232999120827123e-31], [5.742126008436406e-32, 23.094010767583338, -2.98532552092899e-17], [-2.2355950820927266e-31, -2.985325520929007e-17, 23.094010767583338]]) forces = [[-2.96516312e-33 -5.93032625e-33 2.22387234e-33] [-6.67161703e-33 1.77909787e-32 1.18606525e-32] [ 9.26613477e-33 1.70496880e-32 -1.44551702e-32] [-2.96516312e-33 1.48258156e-33 1.18606525e-32] [-2.44625958e-32 -4.44774469e-33 -2.44625958e-32] [-1.32042420e-32 6.02298760e-34 -3.70645391e-34] [-1.55671064e-32 -1.75129947e-32 -8.80282803e-33] [-2.59451773e-33 -1.08877083e-32 8.89548937e-33]] stress = [-2.33375541e-16 -2.33375541e-16 -2.33375541e-16 6.23136272e-34 -6.01853108e-37 2.49480067e-54] energy per atom = -2.6645352591003757e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0