element(s): ['Si'] AFLOW prototype label: A_cI16_206_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.657', '0.10135586'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.10135586 0.10135586 0.10135586]] spacegroup = 206 cell = [[6.657, 0, 0], [0, 6.657, 0], [0, 0, 6.657]] ========================================= Step Time Energy fmax BFGS: 0 17:40:26 1422.954713 98.6751 BFGS: 1 17:40:26 1408.222955 97.4149 BFGS: 2 17:40:26 1393.678660 96.1664 BFGS: 3 17:40:26 1379.320301 94.9295 BFGS: 4 17:40:26 1365.146341 93.7039 BFGS: 5 17:40:26 1351.154920 92.4993 BFGS: 6 17:40:26 1337.340122 91.3194 BFGS: 7 17:40:26 1323.697696 90.1504 BFGS: 8 17:40:26 1310.226656 88.9920 BFGS: 9 17:40:26 1296.925962 87.8442 BFGS: 10 17:40:26 1283.793863 86.7254 BFGS: 11 17:40:26 1270.824272 85.6418 BFGS: 12 17:40:26 1258.014273 84.5680 BFGS: 13 17:40:26 1245.362821 83.5039 BFGS: 14 17:40:26 1232.868834 82.4493 BFGS: 15 17:40:26 1220.531203 81.4042 BFGS: 16 17:40:26 1208.348793 80.3684 BFGS: 17 17:40:26 1196.320449 79.3419 BFGS: 18 17:40:26 1184.445002 78.3244 BFGS: 19 17:40:26 1172.721272 77.3159 BFGS: 20 17:40:26 1161.148041 76.3202 BFGS: 21 17:40:26 1149.720561 75.3700 BFGS: 22 17:40:26 1138.435401 74.4282 BFGS: 23 17:40:26 1127.291372 73.4957 BFGS: 24 17:40:26 1116.285507 72.5925 BFGS: 25 17:40:26 1105.413471 71.7045 BFGS: 26 17:40:26 1094.674794 70.8243 BFGS: 27 17:40:26 1084.068340 69.9516 BFGS: 28 17:40:26 1073.592886 69.0916 BFGS: 29 17:40:26 1063.246235 68.2514 BFGS: 30 17:40:26 1053.028077 67.4186 BFGS: 31 17:40:26 1042.937045 66.5929 BFGS: 32 17:40:26 1032.971185 65.7922 BFGS: 33 17:40:26 1023.126590 65.0180 BFGS: 34 17:40:26 1013.402402 64.2523 BFGS: 35 17:40:26 1003.797256 63.4934 BFGS: 36 17:40:26 994.309584 62.7414 BFGS: 37 17:40:26 984.937731 62.0005 BFGS: 38 17:40:26 975.679928 61.2753 BFGS: 39 17:40:26 966.532887 60.5706 BFGS: 40 17:40:26 957.493509 59.8720 BFGS: 41 17:40:26 948.560625 59.1794 BFGS: 42 17:40:26 939.733104 58.4928 BFGS: 43 17:40:26 931.008654 57.8360 BFGS: 44 17:40:26 922.381202 57.1965 BFGS: 45 17:40:26 913.849057 56.5623 BFGS: 46 17:40:26 905.411468 55.9333 BFGS: 47 17:40:26 897.066561 55.3256 BFGS: 48 17:40:26 888.810716 54.7242 BFGS: 49 17:40:26 880.643131 54.1332 BFGS: 50 17:40:26 872.561145 53.5670 BFGS: 51 17:40:26 864.564632 53.0054 BFGS: 52 17:40:26 856.652827 52.4484 BFGS: 53 17:40:26 848.824979 51.8960 BFGS: 54 17:40:26 841.080351 51.3480 BFGS: 55 17:40:26 833.418215 50.8045 BFGS: 56 17:40:26 825.837858 50.2653 BFGS: 57 17:40:26 818.338578 49.7305 BFGS: 58 17:40:26 810.919682 49.2000 BFGS: 59 17:40:26 803.580490 48.6737 BFGS: 60 17:40:26 796.320329 48.1516 BFGS: 61 17:40:26 789.138540 47.6337 BFGS: 62 17:40:26 782.034470 47.1198 BFGS: 63 17:40:26 775.007477 46.6100 BFGS: 64 17:40:26 768.056927 46.1042 BFGS: 65 17:40:26 761.181729 45.6094 BFGS: 66 17:40:26 754.379135 45.1342 BFGS: 67 17:40:26 747.645057 44.6712 BFGS: 68 17:40:26 740.978279 44.2119 BFGS: 69 17:40:26 734.378348 43.7572 BFGS: 70 17:40:26 727.844386 43.3076 BFGS: 71 17:40:26 721.375664 42.8616 BFGS: 72 17:40:26 714.971783 42.4191 BFGS: 73 17:40:26 708.632349 41.9801 BFGS: 74 17:40:26 702.356971 41.5444 BFGS: 75 17:40:26 696.145261 41.1121 BFGS: 76 17:40:26 689.996835 40.6831 BFGS: 77 17:40:26 683.911306 40.2575 BFGS: 78 17:40:26 677.888290 39.8351 BFGS: 79 17:40:27 671.927405 39.4159 BFGS: 80 17:40:27 666.028268 38.9998 BFGS: 81 17:40:27 660.190494 38.5870 BFGS: 82 17:40:27 654.413702 38.1772 BFGS: 83 17:40:27 648.697509 37.7705 BFGS: 84 17:40:27 643.041532 37.3669 BFGS: 85 17:40:27 637.445388 36.9662 BFGS: 86 17:40:27 631.908696 36.5686 BFGS: 87 17:40:27 626.431073 36.1738 BFGS: 88 17:40:27 621.012139 35.7820 BFGS: 89 17:40:27 615.651514 35.3931 BFGS: 90 17:40:27 610.348695 35.0118 BFGS: 91 17:40:27 605.101836 34.6425 BFGS: 92 17:40:27 599.910194 34.2758 BFGS: 93 17:40:27 594.773396 33.9118 BFGS: 94 17:40:27 589.691073 33.5504 BFGS: 95 17:40:27 584.662856 33.1916 BFGS: 96 17:40:27 579.688377 32.8354 BFGS: 97 17:40:27 574.767273 32.4818 BFGS: 98 17:40:27 569.898060 32.1508 BFGS: 99 17:40:27 565.078292 31.8282 BFGS: 100 17:40:27 560.307624 31.5079 BFGS: 101 17:40:27 555.585666 31.1898 BFGS: 102 17:40:27 550.911719 30.8846 BFGS: 103 17:40:27 546.282200 30.5980 BFGS: 104 17:40:27 541.695775 30.3135 BFGS: 105 17:40:27 537.152142 30.0310 BFGS: 106 17:40:27 532.651003 29.7504 BFGS: 107 17:40:27 528.192063 29.4719 BFGS: 108 17:40:27 523.775029 29.1952 BFGS: 109 17:40:27 519.399611 28.9205 BFGS: 110 17:40:27 515.065521 28.6477 BFGS: 111 17:40:27 510.772230 28.3814 BFGS: 112 17:40:27 506.519439 28.1178 BFGS: 113 17:40:27 502.306898 27.8560 BFGS: 114 17:40:27 498.134284 27.5960 BFGS: 115 17:40:27 494.001276 27.3379 BFGS: 116 17:40:27 489.907561 27.0815 BFGS: 117 17:40:27 485.852834 26.8269 BFGS: 118 17:40:27 481.836790 26.5740 BFGS: 119 17:40:27 477.859134 26.3229 BFGS: 120 17:40:27 473.919573 26.0735 BFGS: 121 17:40:27 470.017818 25.8258 BFGS: 122 17:40:27 466.153588 25.5798 BFGS: 123 17:40:27 462.326601 25.3355 BFGS: 124 17:40:27 458.536583 25.0928 BFGS: 125 17:40:27 454.783262 24.8518 BFGS: 126 17:40:27 451.066371 24.6124 BFGS: 127 17:40:27 447.385645 24.3746 BFGS: 128 17:40:27 443.740824 24.1384 BFGS: 129 17:40:27 440.131650 23.9038 BFGS: 130 17:40:27 436.557868 23.6707 BFGS: 131 17:40:27 433.018869 23.4445 BFGS: 132 17:40:27 429.513427 23.2208 BFGS: 133 17:40:27 426.041259 22.9985 BFGS: 134 17:40:27 422.601032 22.7937 BFGS: 135 17:40:27 419.191179 22.5914 BFGS: 136 17:40:27 415.811511 22.3904 BFGS: 137 17:40:27 412.461840 22.1908 BFGS: 138 17:40:27 409.141979 21.9924 BFGS: 139 17:40:27 405.851741 21.7953 BFGS: 140 17:40:27 402.590944 21.5996 BFGS: 141 17:40:27 399.359402 21.4050 BFGS: 142 17:40:27 396.156935 21.2118 BFGS: 143 17:40:27 392.983362 21.0198 BFGS: 144 17:40:27 389.838502 20.8291 BFGS: 145 17:40:27 386.722177 20.6395 BFGS: 146 17:40:27 383.634211 20.4512 BFGS: 147 17:40:27 380.574426 20.2641 BFGS: 148 17:40:27 377.542648 20.0782 BFGS: 149 17:40:27 374.538703 19.8935 BFGS: 150 17:40:27 371.562418 19.7100 BFGS: 151 17:40:27 368.613623 19.5276 BFGS: 152 17:40:27 365.692147 19.3464 BFGS: 153 17:40:27 362.797821 19.1663 BFGS: 154 17:40:27 359.930477 18.9874 BFGS: 155 17:40:27 357.089948 18.8096 BFGS: 156 17:40:27 354.276069 18.6329 BFGS: 157 17:40:27 351.488676 18.4573 BFGS: 158 17:40:27 348.727605 18.2829 BFGS: 159 17:40:27 345.992695 18.1095 BFGS: 160 17:40:27 343.283785 17.9372 BFGS: 161 17:40:27 340.600644 17.7691 BFGS: 162 17:40:27 337.942032 17.6090 BFGS: 163 17:40:27 335.307437 17.4500 BFGS: 164 17:40:27 332.696711 17.2920 BFGS: 165 17:40:27 330.109707 17.1349 BFGS: 166 17:40:27 327.546279 16.9788 BFGS: 167 17:40:27 325.006284 16.8237 BFGS: 168 17:40:27 322.489577 16.6695 BFGS: 169 17:40:27 319.996016 16.5163 BFGS: 170 17:40:27 317.525459 16.3640 BFGS: 171 17:40:27 315.077767 16.2126 BFGS: 172 17:40:27 312.652800 16.0622 BFGS: 173 17:40:27 310.250420 15.9126 BFGS: 174 17:40:27 307.870490 15.7640 BFGS: 175 17:40:27 305.512874 15.6162 BFGS: 176 17:40:28 303.177437 15.4694 BFGS: 177 17:40:28 300.864046 15.3234 BFGS: 178 17:40:28 298.572566 15.1783 BFGS: 179 17:40:28 296.302867 15.0341 BFGS: 180 17:40:28 294.054817 14.8908 BFGS: 181 17:40:28 291.828286 14.7483 BFGS: 182 17:40:28 289.623146 14.6066 BFGS: 183 17:40:28 287.439269 14.4658 BFGS: 184 17:40:28 285.276528 14.3258 BFGS: 185 17:40:28 283.134796 14.1867 BFGS: 186 17:40:28 281.013949 14.0484 BFGS: 187 17:40:28 278.913863 13.9109 BFGS: 188 17:40:28 276.834415 13.7742 BFGS: 189 17:40:28 274.775333 13.6426 BFGS: 190 17:40:28 272.735833 13.5158 BFGS: 191 17:40:28 270.715800 13.3900 BFGS: 192 17:40:28 268.715051 13.2649 BFGS: 193 17:40:28 266.733408 13.1407 BFGS: 194 17:40:28 264.770701 13.0173 BFGS: 195 17:40:28 262.826765 12.8947 BFGS: 196 17:40:28 260.901438 12.7728 BFGS: 197 17:40:28 258.994567 12.6518 BFGS: 198 17:40:28 257.106002 12.5316 BFGS: 199 17:40:28 255.235596 12.4121 BFGS: 200 17:40:28 253.382623 12.3016 BFGS: 201 17:40:28 251.546070 12.1920 BFGS: 202 17:40:28 249.725836 12.0831 BFGS: 203 17:40:28 247.921826 11.9748 BFGS: 204 17:40:28 246.133949 11.8670 BFGS: 205 17:40:28 244.362112 11.7600 BFGS: 206 17:40:28 242.606224 11.6535 BFGS: 207 17:40:28 240.866195 11.5476 BFGS: 208 17:40:28 239.141936 11.4424 BFGS: 209 17:40:28 237.433356 11.3382 BFGS: 210 17:40:28 235.739688 11.2425 BFGS: 211 17:40:28 234.060485 11.1473 BFGS: 212 17:40:28 232.395641 11.0528 BFGS: 213 17:40:28 230.745056 10.9588 BFGS: 214 17:40:28 229.108630 10.8654 BFGS: 215 17:40:28 227.486263 10.7726 BFGS: 216 17:40:28 225.877859 10.6803 BFGS: 217 17:40:28 224.283323 10.5886 BFGS: 218 17:40:28 222.702547 10.4987 BFGS: 219 17:40:28 221.134704 10.4158 BFGS: 220 17:40:28 219.579217 10.3334 BFGS: 221 17:40:28 218.036015 10.2515 BFGS: 222 17:40:28 216.505028 10.1700 BFGS: 223 17:40:28 214.986188 10.0889 BFGS: 224 17:40:28 213.479425 10.0084 BFGS: 225 17:40:28 211.984672 9.9282 BFGS: 226 17:40:28 210.501862 9.8485 BFGS: 227 17:40:28 209.030928 9.7692 BFGS: 228 17:40:28 207.571804 9.6904 BFGS: 229 17:40:28 206.124423 9.6120 BFGS: 230 17:40:28 204.688723 9.5341 BFGS: 231 17:40:28 203.264637 9.4565 BFGS: 232 17:40:28 201.852103 9.3794 BFGS: 233 17:40:28 200.451057 9.3027 BFGS: 234 17:40:28 199.061437 9.2264 BFGS: 235 17:40:28 197.683181 9.1506 BFGS: 236 17:40:28 196.315554 9.0847 BFGS: 237 17:40:28 194.957650 9.0198 BFGS: 238 17:40:28 193.609415 8.9552 BFGS: 239 17:40:28 192.270798 8.8910 BFGS: 240 17:40:28 190.941746 8.8271 BFGS: 241 17:40:28 189.622210 8.7636 BFGS: 242 17:40:28 188.312139 8.7004 BFGS: 243 17:40:28 187.011482 8.6376 BFGS: 244 17:40:28 185.720191 8.5751 BFGS: 245 17:40:28 184.438216 8.5129 BFGS: 246 17:40:28 183.165509 8.4510 BFGS: 247 17:40:28 181.902021 8.3895 BFGS: 248 17:40:28 180.647704 8.3283 BFGS: 249 17:40:28 179.402511 8.2674 BFGS: 250 17:40:28 178.166395 8.2069 BFGS: 251 17:40:28 176.939308 8.1467 BFGS: 252 17:40:28 175.721205 8.0868 BFGS: 253 17:40:28 174.512039 8.0272 BFGS: 254 17:40:28 173.311764 7.9679 BFGS: 255 17:40:28 172.120335 7.9089 BFGS: 256 17:40:28 170.937707 7.8502 BFGS: 257 17:40:28 169.763836 7.7919 BFGS: 258 17:40:28 168.598660 7.7347 BFGS: 259 17:40:28 167.441790 7.6804 BFGS: 260 17:40:28 166.293071 7.6264 BFGS: 261 17:40:28 165.152458 7.5727 BFGS: 262 17:40:28 164.019845 7.5209 BFGS: 263 17:40:28 162.894775 7.4713 BFGS: 264 17:40:28 161.777129 7.4219 BFGS: 265 17:40:28 160.666869 7.3727 BFGS: 266 17:40:28 159.563957 7.3238 BFGS: 267 17:40:28 158.468358 7.2751 BFGS: 268 17:40:28 157.380033 7.2267 BFGS: 269 17:40:28 156.298948 7.1785 BFGS: 270 17:40:28 155.225065 7.1306 BFGS: 271 17:40:28 154.158348 7.0829 BFGS: 272 17:40:28 153.098762 7.0355 BFGS: 273 17:40:28 152.046272 6.9883 BFGS: 274 17:40:28 151.000841 6.9414 BFGS: 275 17:40:28 149.962436 6.8946 BFGS: 276 17:40:28 148.931020 6.8482 BFGS: 277 17:40:28 147.906560 6.8019 BFGS: 278 17:40:28 146.889021 6.7559 BFGS: 279 17:40:28 145.878369 6.7101 BFGS: 280 17:40:28 144.874570 6.6645 BFGS: 281 17:40:28 143.877584 6.6197 BFGS: 282 17:40:28 142.887124 6.5776 BFGS: 283 17:40:28 141.903094 6.5358 BFGS: 284 17:40:28 140.925442 6.4942 BFGS: 285 17:40:28 139.954122 6.4529 BFGS: 286 17:40:28 138.989086 6.4117 BFGS: 287 17:40:28 138.030286 6.3709 BFGS: 288 17:40:28 137.077678 6.3302 BFGS: 289 17:40:28 136.131216 6.2898 BFGS: 290 17:40:28 135.190857 6.2496 BFGS: 291 17:40:29 134.256558 6.2096 BFGS: 292 17:40:29 133.328276 6.1699 BFGS: 293 17:40:29 132.405970 6.1303 BFGS: 294 17:40:29 131.489599 6.0910 BFGS: 295 17:40:29 130.579124 6.0519 BFGS: 296 17:40:29 129.674432 6.0148 BFGS: 297 17:40:29 128.775169 5.9790 BFGS: 298 17:40:29 127.881259 5.9434 BFGS: 299 17:40:29 126.992678 5.9079 BFGS: 300 17:40:29 126.109398 5.8726 BFGS: 301 17:40:29 125.231393 5.8375 BFGS: 302 17:40:29 124.358637 5.8025 BFGS: 303 17:40:29 123.491104 5.7677 BFGS: 304 17:40:29 122.628770 5.7331 BFGS: 305 17:40:29 121.771607 5.6987 BFGS: 306 17:40:29 120.919592 5.6644 BFGS: 307 17:40:29 120.072698 5.6303 BFGS: 308 17:40:29 119.230901 5.5963 BFGS: 309 17:40:29 118.394176 5.5625 BFGS: 310 17:40:29 117.562498 5.5289 BFGS: 311 17:40:29 116.735843 5.4954 BFGS: 312 17:40:29 115.914187 5.4621 BFGS: 313 17:40:29 115.097505 5.4290 BFGS: 314 17:40:29 114.285774 5.3960 BFGS: 315 17:40:29 113.478969 5.3632 BFGS: 316 17:40:29 112.677067 5.3305 BFGS: 317 17:40:29 111.880045 5.2980 BFGS: 318 17:40:29 111.087878 5.2656 BFGS: 319 17:40:29 110.300545 5.2334 BFGS: 320 17:40:29 109.518022 5.2013 BFGS: 321 17:40:29 108.740287 5.1694 BFGS: 322 17:40:29 107.967316 5.1376 BFGS: 323 17:40:29 107.199086 5.1060 BFGS: 324 17:40:29 106.435577 5.0745 BFGS: 325 17:40:29 105.676765 5.0432 BFGS: 326 17:40:29 104.922629 5.0120 BFGS: 327 17:40:29 104.173147 4.9810 BFGS: 328 17:40:29 103.428296 4.9501 BFGS: 329 17:40:29 102.688055 4.9193 BFGS: 330 17:40:29 101.952404 4.8887 BFGS: 331 17:40:29 101.221320 4.8583 BFGS: 332 17:40:29 100.494783 4.8280 BFGS: 333 17:40:29 99.772771 4.7978 BFGS: 334 17:40:29 99.055264 4.7677 BFGS: 335 17:40:29 98.342241 4.7378 BFGS: 336 17:40:29 97.633682 4.7081 BFGS: 337 17:40:29 96.929566 4.6784 BFGS: 338 17:40:29 96.229872 4.6489 BFGS: 339 17:40:29 95.534581 4.6196 BFGS: 340 17:40:29 94.843673 4.5904 BFGS: 341 17:40:29 94.157128 4.5613 BFGS: 342 17:40:29 93.474926 4.5323 BFGS: 343 17:40:29 92.797048 4.5035 BFGS: 344 17:40:29 92.123474 4.4748 BFGS: 345 17:40:29 91.454185 4.4462 BFGS: 346 17:40:29 90.789162 4.4178 BFGS: 347 17:40:29 90.128385 4.3894 BFGS: 348 17:40:29 89.471836 4.3613 BFGS: 349 17:40:29 88.819496 4.3332 BFGS: 350 17:40:29 88.171346 4.3053 BFGS: 351 17:40:29 87.527368 4.2775 BFGS: 352 17:40:29 86.887543 4.2498 BFGS: 353 17:40:29 86.251854 4.2222 BFGS: 354 17:40:29 85.620280 4.1948 BFGS: 355 17:40:29 84.992806 4.1675 BFGS: 356 17:40:29 84.369412 4.1403 BFGS: 357 17:40:29 83.750082 4.1132 BFGS: 358 17:40:29 83.134796 4.0863 BFGS: 359 17:40:29 82.523538 4.0594 BFGS: 360 17:40:29 81.916290 4.0327 BFGS: 361 17:40:29 81.313034 4.0061 BFGS: 362 17:40:29 80.713754 3.9796 BFGS: 363 17:40:29 80.118432 3.9533 BFGS: 364 17:40:29 79.527051 3.9270 BFGS: 365 17:40:29 78.939594 3.9009 BFGS: 366 17:40:29 78.356044 3.8749 BFGS: 367 17:40:29 77.776384 3.8490 BFGS: 368 17:40:29 77.200598 3.8232 BFGS: 369 17:40:29 76.628669 3.7975 BFGS: 370 17:40:29 76.060581 3.7719 BFGS: 371 17:40:29 75.496317 3.7465 BFGS: 372 17:40:29 74.935861 3.7211 BFGS: 373 17:40:29 74.379196 3.6959 BFGS: 374 17:40:29 73.826308 3.6708 BFGS: 375 17:40:29 73.277178 3.6457 BFGS: 376 17:40:29 72.731793 3.6208 BFGS: 377 17:40:29 72.190135 3.5960 BFGS: 378 17:40:29 71.652189 3.5713 BFGS: 379 17:40:29 71.117940 3.5467 BFGS: 380 17:40:29 70.587371 3.5223 BFGS: 381 17:40:29 70.060468 3.4979 BFGS: 382 17:40:29 69.537215 3.4736 BFGS: 383 17:40:29 69.017596 3.4494 BFGS: 384 17:40:29 68.501597 3.4253 BFGS: 385 17:40:29 67.989202 3.4014 BFGS: 386 17:40:29 67.480396 3.3775 BFGS: 387 17:40:29 66.975164 3.3537 BFGS: 388 17:40:29 66.473492 3.3301 BFGS: 389 17:40:29 65.975364 3.3065 BFGS: 390 17:40:29 65.480766 3.2830 BFGS: 391 17:40:29 64.989682 3.2597 BFGS: 392 17:40:29 64.502099 3.2364 BFGS: 393 17:40:29 64.018002 3.2132 BFGS: 394 17:40:29 63.537377 3.1902 BFGS: 395 17:40:29 63.060208 3.1672 BFGS: 396 17:40:29 62.586482 3.1443 BFGS: 397 17:40:29 62.116185 3.1215 BFGS: 398 17:40:29 61.649302 3.0988 BFGS: 399 17:40:29 61.185820 3.0762 BFGS: 400 17:40:29 60.725724 3.0537 BFGS: 401 17:40:29 60.269000 3.0313 BFGS: 402 17:40:29 59.815635 3.0090 BFGS: 403 17:40:29 59.365615 2.9868 BFGS: 404 17:40:29 58.918925 2.9646 BFGS: 405 17:40:29 58.475553 2.9426 BFGS: 406 17:40:29 58.035485 2.9207 BFGS: 407 17:40:29 57.598707 2.8988 BFGS: 408 17:40:29 57.165206 2.8770 BFGS: 409 17:40:30 56.734969 2.8553 BFGS: 410 17:40:30 56.307982 2.8337 BFGS: 411 17:40:30 55.884231 2.8122 BFGS: 412 17:40:30 55.463705 2.7908 BFGS: 413 17:40:30 55.046389 2.7695 BFGS: 414 17:40:30 54.632270 2.7483 BFGS: 415 17:40:30 54.221337 2.7271 BFGS: 416 17:40:30 53.813575 2.7060 BFGS: 417 17:40:30 53.408972 2.6851 BFGS: 418 17:40:30 53.007515 2.6642 BFGS: 419 17:40:30 52.609191 2.6433 BFGS: 420 17:40:30 52.213989 2.6226 BFGS: 421 17:40:30 51.821894 2.6020 BFGS: 422 17:40:30 51.432895 2.5814 BFGS: 423 17:40:30 51.046979 2.5609 BFGS: 424 17:40:30 50.664134 2.5405 BFGS: 425 17:40:30 50.284348 2.5202 BFGS: 426 17:40:30 49.907607 2.5000 BFGS: 427 17:40:30 49.533901 2.4798 BFGS: 428 17:40:30 49.163216 2.4598 BFGS: 429 17:40:30 48.795541 2.4398 BFGS: 430 17:40:30 48.430864 2.4198 BFGS: 431 17:40:30 48.069172 2.4000 BFGS: 432 17:40:30 47.710454 2.3803 BFGS: 433 17:40:30 47.354698 2.3606 BFGS: 434 17:40:30 47.001893 2.3410 BFGS: 435 17:40:30 46.652025 2.3215 BFGS: 436 17:40:30 46.305085 2.3020 BFGS: 437 17:40:30 45.961059 2.2827 BFGS: 438 17:40:30 45.619937 2.2634 BFGS: 439 17:40:30 45.281707 2.2442 BFGS: 440 17:40:30 44.946358 2.2250 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0.2430 BFGS: 777 17:40:33 4.099286 0.2411 BFGS: 778 17:40:33 4.063263 0.2392 BFGS: 779 17:40:33 4.027522 0.2373 BFGS: 780 17:40:33 3.992059 0.2355 BFGS: 781 17:40:33 3.956877 0.2336 BFGS: 782 17:40:33 3.921972 0.2318 BFGS: 783 17:40:33 3.887345 0.2299 BFGS: 784 17:40:33 3.852995 0.2281 BFGS: 785 17:40:33 3.818921 0.2262 BFGS: 786 17:40:33 3.785123 0.2244 BFGS: 787 17:40:33 3.751599 0.2226 BFGS: 788 17:40:33 3.718349 0.2208 BFGS: 789 17:40:33 3.685372 0.2189 BFGS: 790 17:40:33 3.652667 0.2171 BFGS: 791 17:40:33 3.620197 0.2159 BFGS: 792 17:40:33 3.587904 0.2147 BFGS: 793 17:40:33 3.555785 0.2135 BFGS: 794 17:40:33 3.523841 0.2124 BFGS: 795 17:40:33 3.492071 0.2112 BFGS: 796 17:40:33 3.460474 0.2101 BFGS: 797 17:40:33 3.429050 0.2089 BFGS: 798 17:40:33 3.397800 0.2078 BFGS: 799 17:40:33 3.366721 0.2066 BFGS: 800 17:40:33 3.335814 0.2055 BFGS: 801 17:40:33 3.305078 0.2043 BFGS: 802 17:40:33 3.274513 0.2032 BFGS: 803 17:40:33 3.244118 0.2021 BFGS: 804 17:40:33 3.213893 0.2009 BFGS: 805 17:40:33 3.183838 0.1998 BFGS: 806 17:40:33 3.153952 0.1987 BFGS: 807 17:40:33 3.124234 0.1976 BFGS: 808 17:40:33 3.094684 0.1964 BFGS: 809 17:40:33 3.065301 0.1953 BFGS: 810 17:40:33 3.036086 0.1942 BFGS: 811 17:40:33 3.007038 0.1931 BFGS: 812 17:40:33 2.978156 0.1920 BFGS: 813 17:40:33 2.949440 0.1909 BFGS: 814 17:40:33 2.920889 0.1898 BFGS: 815 17:40:33 2.892503 0.1887 BFGS: 816 17:40:33 2.864282 0.1876 BFGS: 817 17:40:33 2.836225 0.1865 BFGS: 818 17:40:33 2.808331 0.1854 BFGS: 819 17:40:33 2.780601 0.1843 BFGS: 820 17:40:33 2.753033 0.1832 BFGS: 821 17:40:33 2.725628 0.1822 BFGS: 822 17:40:33 2.698385 0.1811 BFGS: 823 17:40:33 2.671303 0.1800 BFGS: 824 17:40:33 2.644383 0.1789 BFGS: 825 17:40:33 2.617623 0.1779 BFGS: 826 17:40:33 2.591023 0.1768 BFGS: 827 17:40:33 2.564584 0.1757 BFGS: 828 17:40:33 2.538303 0.1747 BFGS: 829 17:40:33 2.512182 0.1736 BFGS: 830 17:40:33 2.486219 0.1726 BFGS: 831 17:40:33 2.460415 0.1715 BFGS: 832 17:40:33 2.434768 0.1705 BFGS: 833 17:40:33 2.409279 0.1694 BFGS: 834 17:40:33 2.383946 0.1684 BFGS: 835 17:40:33 2.358770 0.1673 BFGS: 836 17:40:33 2.333751 0.1663 BFGS: 837 17:40:33 2.308887 0.1652 BFGS: 838 17:40:33 2.284178 0.1642 BFGS: 839 17:40:33 2.259624 0.1632 BFGS: 840 17:40:33 2.235225 0.1621 BFGS: 841 17:40:33 2.210980 0.1611 BFGS: 842 17:40:33 2.186888 0.1601 BFGS: 843 17:40:33 2.162950 0.1591 BFGS: 844 17:40:33 2.139165 0.1581 BFGS: 845 17:40:33 2.115533 0.1570 BFGS: 846 17:40:33 2.092052 0.1560 BFGS: 847 17:40:33 2.068724 0.1550 BFGS: 848 17:40:33 2.045546 0.1540 BFGS: 849 17:40:33 2.022520 0.1530 BFGS: 850 17:40:33 1.999644 0.1520 BFGS: 851 17:40:33 1.976919 0.1510 BFGS: 852 17:40:33 1.954343 0.1500 BFGS: 853 17:40:33 1.931917 0.1490 BFGS: 854 17:40:33 1.909639 0.1480 BFGS: 855 17:40:33 1.887511 0.1470 BFGS: 856 17:40:33 1.865531 0.1460 BFGS: 857 17:40:33 1.843698 0.1451 BFGS: 858 17:40:33 1.822014 0.1441 BFGS: 859 17:40:33 1.800476 0.1431 BFGS: 860 17:40:33 1.779085 0.1421 BFGS: 861 17:40:33 1.757841 0.1411 BFGS: 862 17:40:33 1.736743 0.1402 BFGS: 863 17:40:33 1.715790 0.1392 BFGS: 864 17:40:33 1.694983 0.1382 BFGS: 865 17:40:33 1.674320 0.1373 BFGS: 866 17:40:33 1.653802 0.1363 BFGS: 867 17:40:33 1.633429 0.1353 BFGS: 868 17:40:33 1.613199 0.1344 BFGS: 869 17:40:33 1.593113 0.1334 BFGS: 870 17:40:33 1.573169 0.1325 BFGS: 871 17:40:33 1.553369 0.1315 BFGS: 872 17:40:33 1.533711 0.1306 BFGS: 873 17:40:33 1.514195 0.1296 BFGS: 874 17:40:33 1.494821 0.1287 BFGS: 875 17:40:33 1.475588 0.1277 BFGS: 876 17:40:33 1.456496 0.1268 BFGS: 877 17:40:33 1.437545 0.1259 BFGS: 878 17:40:33 1.418734 0.1249 BFGS: 879 17:40:33 1.400062 0.1240 BFGS: 880 17:40:33 1.381531 0.1231 BFGS: 881 17:40:33 1.363138 0.1222 BFGS: 882 17:40:33 1.344885 0.1212 BFGS: 883 17:40:33 1.326770 0.1203 BFGS: 884 17:40:33 1.308793 0.1194 BFGS: 885 17:40:33 1.290954 0.1185 BFGS: 886 17:40:33 1.273253 0.1176 BFGS: 887 17:40:33 1.255689 0.1166 BFGS: 888 17:40:33 1.238261 0.1157 BFGS: 889 17:40:33 1.220970 0.1148 BFGS: 890 17:40:33 1.203815 0.1139 BFGS: 891 17:40:33 1.186796 0.1130 BFGS: 892 17:40:33 1.169912 0.1121 BFGS: 893 17:40:33 1.153164 0.1112 BFGS: 894 17:40:33 1.136550 0.1103 BFGS: 895 17:40:34 1.120071 0.1094 BFGS: 896 17:40:34 1.103726 0.1085 BFGS: 897 17:40:34 1.087515 0.1076 BFGS: 898 17:40:34 1.071437 0.1067 BFGS: 899 17:40:34 1.055492 0.1059 BFGS: 900 17:40:34 1.039680 0.1050 BFGS: 901 17:40:34 1.024001 0.1041 BFGS: 902 17:40:34 1.008454 0.1032 BFGS: 903 17:40:34 0.993038 0.1023 BFGS: 904 17:40:34 0.977754 0.1015 BFGS: 905 17:40:34 0.962602 0.1006 BFGS: 906 17:40:34 0.947580 0.0997 BFGS: 907 17:40:34 0.932689 0.0988 BFGS: 908 17:40:34 0.917928 0.0980 BFGS: 909 17:40:34 0.903296 0.0971 BFGS: 910 17:40:34 0.888795 0.0962 BFGS: 911 17:40:34 0.874423 0.0954 BFGS: 912 17:40:34 0.860179 0.0945 BFGS: 913 17:40:34 0.846065 0.0937 BFGS: 914 17:40:34 0.832078 0.0928 BFGS: 915 17:40:34 0.818220 0.0920 BFGS: 916 17:40:34 0.804490 0.0911 BFGS: 917 17:40:34 0.790886 0.0903 BFGS: 918 17:40:34 0.777410 0.0894 BFGS: 919 17:40:34 0.764061 0.0886 BFGS: 920 17:40:34 0.750838 0.0877 BFGS: 921 17:40:34 0.737742 0.0869 BFGS: 922 17:40:34 0.724771 0.0861 BFGS: 923 17:40:34 0.711926 0.0852 BFGS: 924 17:40:34 0.699206 0.0844 BFGS: 925 17:40:34 0.686611 0.0836 BFGS: 926 17:40:34 0.674141 0.0827 BFGS: 927 17:40:34 0.661795 0.0819 BFGS: 928 17:40:34 0.649573 0.0811 BFGS: 929 17:40:34 0.637475 0.0802 BFGS: 930 17:40:34 0.625501 0.0794 BFGS: 931 17:40:34 0.613649 0.0786 BFGS: 932 17:40:34 0.601921 0.0778 BFGS: 933 17:40:34 0.590315 0.0770 BFGS: 934 17:40:34 0.578831 0.0762 BFGS: 935 17:40:34 0.567469 0.0753 BFGS: 936 17:40:34 0.556229 0.0745 BFGS: 937 17:40:34 0.545111 0.0737 BFGS: 938 17:40:34 0.534113 0.0729 BFGS: 939 17:40:34 0.523237 0.0721 BFGS: 940 17:40:34 0.512481 0.0713 BFGS: 941 17:40:34 0.501845 0.0705 BFGS: 942 17:40:34 0.491329 0.0697 BFGS: 943 17:40:34 0.480933 0.0689 BFGS: 944 17:40:34 0.470657 0.0681 BFGS: 945 17:40:34 0.460499 0.0673 BFGS: 946 17:40:34 0.450460 0.0665 BFGS: 947 17:40:34 0.440540 0.0657 BFGS: 948 17:40:34 0.430738 0.0650 BFGS: 949 17:40:34 0.421055 0.0642 BFGS: 950 17:40:34 0.411488 0.0634 BFGS: 951 17:40:34 0.402040 0.0626 BFGS: 952 17:40:34 0.392708 0.0618 BFGS: 953 17:40:34 0.383494 0.0610 BFGS: 954 17:40:34 0.374396 0.0603 BFGS: 955 17:40:34 0.365414 0.0595 BFGS: 956 17:40:34 0.356548 0.0587 BFGS: 957 17:40:34 0.347799 0.0579 BFGS: 958 17:40:34 0.339164 0.0572 BFGS: 959 17:40:34 0.330645 0.0564 BFGS: 960 17:40:34 0.322241 0.0556 BFGS: 961 17:40:34 0.313952 0.0549 BFGS: 962 17:40:34 0.305777 0.0541 BFGS: 963 17:40:34 0.297716 0.0534 BFGS: 964 17:40:34 0.289770 0.0526 BFGS: 965 17:40:34 0.281937 0.0518 BFGS: 966 17:40:34 0.274217 0.0511 BFGS: 967 17:40:34 0.266610 0.0503 BFGS: 968 17:40:34 0.259116 0.0496 BFGS: 969 17:40:34 0.251735 0.0488 BFGS: 970 17:40:34 0.244466 0.0481 BFGS: 971 17:40:34 0.237310 0.0473 BFGS: 972 17:40:34 0.230265 0.0466 BFGS: 973 17:40:34 0.223331 0.0459 BFGS: 974 17:40:34 0.216509 0.0451 BFGS: 975 17:40:34 0.209798 0.0444 BFGS: 976 17:40:34 0.203198 0.0436 BFGS: 977 17:40:34 0.196708 0.0429 BFGS: 978 17:40:34 0.190328 0.0422 BFGS: 979 17:40:34 0.184059 0.0414 BFGS: 980 17:40:34 0.177899 0.0407 BFGS: 981 17:40:34 0.171849 0.0400 BFGS: 982 17:40:34 0.165908 0.0392 BFGS: 983 17:40:34 0.160076 0.0385 BFGS: 984 17:40:34 0.154352 0.0378 BFGS: 985 17:40:34 0.148738 0.0371 BFGS: 986 17:40:34 0.143231 0.0363 BFGS: 987 17:40:34 0.137832 0.0356 BFGS: 988 17:40:34 0.132542 0.0349 BFGS: 989 17:40:34 0.127358 0.0342 BFGS: 990 17:40:34 0.122282 0.0335 BFGS: 991 17:40:34 0.117313 0.0328 BFGS: 992 17:40:34 0.112451 0.0321 BFGS: 993 17:40:34 0.107695 0.0314 BFGS: 994 17:40:34 0.103046 0.0306 BFGS: 995 17:40:34 0.098503 0.0299 BFGS: 996 17:40:34 0.094065 0.0292 BFGS: 997 17:40:34 0.089733 0.0285 BFGS: 998 17:40:34 0.085506 0.0278 BFGS: 999 17:40:34 0.081384 0.0271 BFGS: 1000 17:40:34 0.077368 0.0264 BFGS: 1001 17:40:34 0.073455 0.0257 BFGS: 1002 17:40:34 0.069648 0.0250 BFGS: 1003 17:40:34 0.065944 0.0243 BFGS: 1004 17:40:34 0.062344 0.0237 BFGS: 1005 17:40:34 0.058848 0.0230 BFGS: 1006 17:40:34 0.055455 0.0223 BFGS: 1007 17:40:34 0.052165 0.0216 BFGS: 1008 17:40:34 0.048979 0.0209 BFGS: 1009 17:40:34 0.045895 0.0202 BFGS: 1010 17:40:34 0.042914 0.0195 BFGS: 1011 17:40:34 0.040034 0.0189 BFGS: 1012 17:40:34 0.037257 0.0182 BFGS: 1013 17:40:34 0.034582 0.0175 BFGS: 1014 17:40:34 0.032008 0.0168 BFGS: 1015 17:40:34 0.029536 0.0161 BFGS: 1016 17:40:34 0.027164 0.0155 BFGS: 1017 17:40:34 0.024894 0.0148 BFGS: 1018 17:40:34 0.022724 0.0141 BFGS: 1019 17:40:34 0.020655 0.0135 BFGS: 1020 17:40:34 0.018686 0.0128 BFGS: 1021 17:40:34 0.016817 0.0121 BFGS: 1022 17:40:35 0.015047 0.0115 BFGS: 1023 17:40:35 0.013377 0.0108 BFGS: 1024 17:40:35 0.011807 0.0101 BFGS: 1025 17:40:35 0.010335 0.0095 BFGS: 1026 17:40:35 0.008963 0.0088 BFGS: 1027 17:40:35 0.007689 0.0082 BFGS: 1028 17:40:35 0.006514 0.0075 BFGS: 1029 17:40:35 0.005436 0.0069 BFGS: 1030 17:40:35 0.004457 0.0062 BFGS: 1031 17:40:35 0.003576 0.0056 BFGS: 1032 17:40:35 0.002792 0.0049 BFGS: 1033 17:40:35 0.002105 0.0043 BFGS: 1034 17:40:35 0.001516 0.0036 BFGS: 1035 17:40:35 0.001023 0.0030 BFGS: 1036 17:40:35 0.000627 0.0023 BFGS: 1037 17:40:35 0.000328 0.0017 BFGS: 1038 17:40:35 0.000125 0.0010 BFGS: 1039 17:40:35 0.000018 0.0004 BFGS: 1040 17:40:35 0.000000 0.0000 BFGS: 1041 17:40:35 -0.000000 0.0000 Minimization converged after 1041 steps. Maximum force component: 4.21339846385895e-13 eV/Angstrom Maximum stress component: 1.4308178367706825e-12 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 = [[0.12490798 0.12490798 0.12490798] [0.37509202 0.87509202 0.62490798] [0.87509202 0.62490798 0.37509202] [0.62490798 0.37509202 0.87509202] [0.62490798 0.62490798 0.62490798] [0.87509202 0.37509202 0.12490798] [0.37509202 0.12490798 0.87509202] [0.12490798 0.87509202 0.37509202] [0.87509202 0.87509202 0.87509202] [0.62490798 0.12490798 0.37509202] [0.12490798 0.37509202 0.62490798] [0.37509202 0.62490798 0.12490798] [0.37509202 0.37509202 0.37509202] [0.12490798 0.62490798 0.87509202] [0.62490798 0.87509202 0.12490798] [0.87509202 0.12490798 0.62490798]] cellpar = Cell([[28.284263567290363, 4.158804931241383e-35, 0.0], [2.1204360691120464e-35, 28.284263567290363, 0.0], [0.0, 0.0, 28.284263567290363]]) forces = [[-4.21339846e-13 -4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 -4.21339846e-13 4.21339846e-13] [-4.21339846e-13 4.21339846e-13 4.21339846e-13] [-4.21339846e-13 -4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 -4.21339846e-13 4.21339846e-13] [-4.21339846e-13 4.21339846e-13 4.21339846e-13] [ 4.21339846e-13 4.21339846e-13 4.21339846e-13] [-4.21339846e-13 -4.21339846e-13 4.21339846e-13] [-4.21339846e-13 4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 -4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 4.21339846e-13 4.21339846e-13] [-4.21339846e-13 -4.21339846e-13 4.21339846e-13] [-4.21339846e-13 4.21339846e-13 -4.21339846e-13] [ 4.21339846e-13 -4.21339846e-13 -4.21339846e-13]] stress = [-1.43081784e-12 -1.43081784e-12 -1.43081784e-12 0.00000000e+00 0.00000000e+00 3.30927413e-64] energy per atom = -1.5543122344752192e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI16_206_c, while relaxed is A_cI16_230_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.