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 15:53:11 1422.954713 98.675101 BFGS: 1 15:53:11 1408.222955 97.414921 BFGS: 2 15:53:11 1393.678660 96.166420 BFGS: 3 15:53:11 1379.320301 94.929461 BFGS: 4 15:53:11 1365.146341 93.703908 BFGS: 5 15:53:11 1351.154920 92.499285 BFGS: 6 15:53:12 1337.340122 91.319445 BFGS: 7 15:53:12 1323.697696 90.150396 BFGS: 8 15:53:12 1310.226656 88.992010 BFGS: 9 15:53:12 1296.925962 87.844156 BFGS: 10 15:53:12 1283.793863 86.725390 BFGS: 11 15:53:12 1270.824272 85.641805 BFGS: 12 15:53:12 1258.014273 84.568016 BFGS: 13 15:53:12 1245.362821 83.503902 BFGS: 14 15:53:12 1232.868834 82.449345 BFGS: 15 15:53:12 1220.531203 81.404229 BFGS: 16 15:53:12 1208.348793 80.368438 BFGS: 17 15:53:12 1196.320449 79.341860 BFGS: 18 15:53:12 1184.445002 78.324384 BFGS: 19 15:53:12 1172.721272 77.315903 BFGS: 20 15:53:12 1161.148041 76.320222 BFGS: 21 15:53:12 1149.720561 75.370034 BFGS: 22 15:53:12 1138.435401 74.428166 BFGS: 23 15:53:12 1127.291372 73.495700 BFGS: 24 15:53:12 1116.285507 72.592466 BFGS: 25 15:53:12 1105.413471 71.704520 BFGS: 26 15:53:12 1094.674794 70.824255 BFGS: 27 15:53:12 1084.068340 69.951583 BFGS: 28 15:53:12 1073.592886 69.091564 BFGS: 29 15:53:12 1063.246235 68.251446 BFGS: 30 15:53:12 1053.028077 67.418588 BFGS: 31 15:53:12 1042.937045 66.592903 BFGS: 32 15:53:12 1032.971185 65.792222 BFGS: 33 15:53:12 1023.126590 65.017990 BFGS: 34 15:53:12 1013.402402 64.252279 BFGS: 35 15:53:12 1003.797256 63.493449 BFGS: 36 15:53:12 994.309584 62.741392 BFGS: 37 15:53:12 984.937731 62.000549 BFGS: 38 15:53:12 975.679928 61.275295 BFGS: 39 15:53:12 966.532887 60.570567 BFGS: 40 15:53:12 957.493509 59.871970 BFGS: 41 15:53:12 948.560625 59.179416 BFGS: 42 15:53:12 939.733104 58.492821 BFGS: 43 15:53:12 931.008654 57.836012 BFGS: 44 15:53:12 922.381202 57.196545 BFGS: 45 15:53:12 913.849057 56.562311 BFGS: 46 15:53:12 905.411468 55.933256 BFGS: 47 15:53:12 897.066561 55.325597 BFGS: 48 15:53:12 888.810716 54.724158 BFGS: 49 15:53:12 880.643131 54.133171 BFGS: 50 15:53:12 872.561145 53.566955 BFGS: 51 15:53:12 864.564632 53.005382 BFGS: 52 15:53:12 856.652827 52.448400 BFGS: 53 15:53:12 848.824979 51.895954 BFGS: 54 15:53:12 841.080351 51.347993 BFGS: 55 15:53:12 833.418215 50.804467 BFGS: 56 15:53:12 825.837858 50.265324 BFGS: 57 15:53:12 818.338578 49.730515 BFGS: 58 15:53:12 810.919682 49.199992 BFGS: 59 15:53:12 803.580490 48.673707 BFGS: 60 15:53:12 796.320329 48.151612 BFGS: 61 15:53:12 789.138540 47.633661 BFGS: 62 15:53:12 782.034470 47.119808 BFGS: 63 15:53:12 775.007477 46.610010 BFGS: 64 15:53:12 768.056927 46.104220 BFGS: 65 15:53:12 761.181729 45.609426 BFGS: 66 15:53:12 754.379135 45.134175 BFGS: 67 15:53:12 747.645057 44.671212 BFGS: 68 15:53:12 740.978279 44.211874 BFGS: 69 15:53:12 734.378348 43.757178 BFGS: 70 15:53:12 727.844386 43.307641 BFGS: 71 15:53:12 721.375664 42.861635 BFGS: 72 15:53:12 714.971783 42.419120 BFGS: 73 15:53:12 708.632349 41.980055 BFGS: 74 15:53:12 702.356971 41.544397 BFGS: 75 15:53:12 696.145261 41.112108 BFGS: 76 15:53:12 689.996835 40.683148 BFGS: 77 15:53:12 683.911306 40.257478 BFGS: 78 15:53:12 677.888290 39.835062 BFGS: 79 15:53:12 671.927405 39.415863 BFGS: 80 15:53:12 666.028268 38.999843 BFGS: 81 15:53:12 660.190494 38.586968 BFGS: 82 15:53:12 654.413702 38.177202 BFGS: 83 15:53:12 648.697509 37.770512 BFGS: 84 15:53:12 643.041532 37.366863 BFGS: 85 15:53:12 637.445388 36.966224 BFGS: 86 15:53:12 631.908696 36.568560 BFGS: 87 15:53:12 626.431073 36.173842 BFGS: 88 15:53:12 621.012139 35.782037 BFGS: 89 15:53:12 615.651514 35.393115 BFGS: 90 15:53:12 610.348695 35.011845 BFGS: 91 15:53:12 605.101836 34.642478 BFGS: 92 15:53:12 599.910194 34.275800 BFGS: 93 15:53:12 594.773396 33.911783 BFGS: 94 15:53:12 589.691073 33.550400 BFGS: 95 15:53:12 584.662856 33.191626 BFGS: 96 15:53:12 579.688377 32.835434 BFGS: 97 15:53:12 574.767273 32.481799 BFGS: 98 15:53:12 569.898060 32.150792 BFGS: 99 15:53:12 565.078292 31.828186 BFGS: 100 15:53:12 560.307624 31.507877 BFGS: 101 15:53:13 555.585666 31.189843 BFGS: 102 15:53:13 550.911719 30.884562 BFGS: 103 15:53:13 546.282200 30.598023 BFGS: 104 15:53:13 541.695775 30.313503 BFGS: 105 15:53:13 537.152142 30.030983 BFGS: 106 15:53:13 532.651003 29.750444 BFGS: 107 15:53:13 528.192063 29.471868 BFGS: 108 15:53:13 523.775029 29.195236 BFGS: 109 15:53:13 519.399611 28.920530 BFGS: 110 15:53:13 515.065521 28.647732 BFGS: 111 15:53:13 510.772230 28.381367 BFGS: 112 15:53:13 506.519439 28.117753 BFGS: 113 15:53:13 502.306898 27.855974 BFGS: 114 15:53:13 498.134284 27.596014 BFGS: 115 15:53:13 494.001276 27.337855 BFGS: 116 15:53:13 489.907561 27.081481 BFGS: 117 15:53:13 485.852834 26.826875 BFGS: 118 15:53:13 481.836790 26.574021 BFGS: 119 15:53:13 477.859134 26.322903 BFGS: 120 15:53:13 473.919573 26.073505 BFGS: 121 15:53:13 470.017818 25.825811 BFGS: 122 15:53:13 466.153588 25.579806 BFGS: 123 15:53:13 462.326601 25.335474 BFGS: 124 15:53:13 458.536583 25.092800 BFGS: 125 15:53:13 454.783262 24.851768 BFGS: 126 15:53:13 451.066371 24.612365 BFGS: 127 15:53:13 447.385645 24.374575 BFGS: 128 15:53:13 443.740824 24.138384 BFGS: 129 15:53:13 440.131650 23.903777 BFGS: 130 15:53:13 436.557868 23.670739 BFGS: 131 15:53:13 433.018869 23.444532 BFGS: 132 15:53:13 429.513427 23.220760 BFGS: 133 15:53:13 426.041259 22.998475 BFGS: 134 15:53:13 422.601032 22.793743 BFGS: 135 15:53:13 419.191179 22.591422 BFGS: 136 15:53:13 415.811511 22.390432 BFGS: 137 15:53:13 412.461840 22.190762 BFGS: 138 15:53:13 409.141979 21.992400 BFGS: 139 15:53:13 405.851741 21.795335 BFGS: 140 15:53:13 402.590944 21.599554 BFGS: 141 15:53:13 399.359402 21.405046 BFGS: 142 15:53:13 396.156935 21.211800 BFGS: 143 15:53:13 392.983362 21.019806 BFGS: 144 15:53:13 389.838502 20.829052 BFGS: 145 15:53:13 386.722177 20.639527 BFGS: 146 15:53:13 383.634211 20.451221 BFGS: 147 15:53:13 380.574426 20.264123 BFGS: 148 15:53:13 377.542648 20.078223 BFGS: 149 15:53:13 374.538703 19.893510 BFGS: 150 15:53:13 371.562418 19.709974 BFGS: 151 15:53:13 368.613623 19.527605 BFGS: 152 15:53:13 365.692147 19.346394 BFGS: 153 15:53:13 362.797821 19.166329 BFGS: 154 15:53:13 359.930477 18.987402 BFGS: 155 15:53:13 357.089948 18.809603 BFGS: 156 15:53:13 354.276069 18.632922 BFGS: 157 15:53:13 351.488676 18.457349 BFGS: 158 15:53:13 348.727605 18.282876 BFGS: 159 15:53:13 345.992695 18.109494 BFGS: 160 15:53:14 343.283785 17.937192 BFGS: 161 15:53:14 340.600644 17.769054 BFGS: 162 15:53:14 337.942032 17.609047 BFGS: 163 15:53:14 335.307437 17.450031 BFGS: 164 15:53:14 332.696711 17.291997 BFGS: 165 15:53:14 330.109707 17.134939 BFGS: 166 15:53:14 327.546279 16.978847 BFGS: 167 15:53:14 325.006284 16.823714 BFGS: 168 15:53:14 322.489577 16.669532 BFGS: 169 15:53:14 319.996016 16.516293 BFGS: 170 15:53:14 317.525459 16.363990 BFGS: 171 15:53:14 315.077767 16.212614 BFGS: 172 15:53:14 312.652800 16.062159 BFGS: 173 15:53:14 310.250420 15.912617 BFGS: 174 15:53:14 307.870490 15.763981 BFGS: 175 15:53:14 305.512874 15.616242 BFGS: 176 15:53:14 303.177437 15.469395 BFGS: 177 15:53:14 300.864046 15.323431 BFGS: 178 15:53:14 298.572566 15.178345 BFGS: 179 15:53:14 296.302867 15.034128 BFGS: 180 15:53:14 294.054817 14.890774 BFGS: 181 15:53:14 291.828286 14.748276 BFGS: 182 15:53:14 289.623146 14.606627 BFGS: 183 15:53:14 287.439269 14.465820 BFGS: 184 15:53:14 285.276528 14.325850 BFGS: 185 15:53:14 283.134796 14.186709 BFGS: 186 15:53:14 281.013949 14.048390 BFGS: 187 15:53:14 278.913863 13.910887 BFGS: 188 15:53:14 276.834415 13.774195 BFGS: 189 15:53:14 274.775333 13.642556 BFGS: 190 15:53:14 272.735833 13.515832 BFGS: 191 15:53:14 270.715800 13.389952 BFGS: 192 15:53:14 268.715051 13.264904 BFGS: 193 15:53:14 266.733408 13.140679 BFGS: 194 15:53:14 264.770701 13.017268 BFGS: 195 15:53:14 262.826765 12.894660 BFGS: 196 15:53:14 260.901438 12.772846 BFGS: 197 15:53:14 258.994567 12.651817 BFGS: 198 15:53:14 257.106002 12.531563 BFGS: 199 15:53:14 255.235596 12.412075 BFGS: 200 15:53:14 253.382623 12.301611 BFGS: 201 15:53:14 251.546070 12.192028 BFGS: 202 15:53:14 249.725836 12.083076 BFGS: 203 15:53:14 247.921826 11.974752 BFGS: 204 15:53:14 246.133949 11.867049 BFGS: 205 15:53:14 244.362112 11.759964 BFGS: 206 15:53:14 242.606224 11.653491 BFGS: 207 15:53:14 240.866195 11.547626 BFGS: 208 15:53:14 239.141936 11.442364 BFGS: 209 15:53:14 237.433356 11.338174 BFGS: 210 15:53:14 235.739688 11.242469 BFGS: 211 15:53:14 234.060485 11.147349 BFGS: 212 15:53:14 232.395641 11.052806 BFGS: 213 15:53:14 230.745056 10.958838 BFGS: 214 15:53:14 229.108630 10.865436 BFGS: 215 15:53:14 227.486263 10.772598 BFGS: 216 15:53:14 225.877859 10.680316 BFGS: 217 15:53:14 224.283323 10.588587 BFGS: 218 15:53:14 222.702547 10.498699 BFGS: 219 15:53:14 221.134704 10.415830 BFGS: 220 15:53:14 219.579217 10.333424 BFGS: 221 15:53:14 218.036015 10.251477 BFGS: 222 15:53:14 216.505028 10.169986 BFGS: 223 15:53:14 214.986188 10.088947 BFGS: 224 15:53:14 213.479425 10.008357 BFGS: 225 15:53:14 211.984672 9.928212 BFGS: 226 15:53:14 210.501862 9.848510 BFGS: 227 15:53:14 209.030928 9.769247 BFGS: 228 15:53:14 207.571804 9.690421 BFGS: 229 15:53:14 206.124423 9.612027 BFGS: 230 15:53:14 204.688723 9.534062 BFGS: 231 15:53:14 203.264637 9.456524 BFGS: 232 15:53:14 201.852103 9.379410 BFGS: 233 15:53:14 200.451057 9.302715 BFGS: 234 15:53:14 199.061437 9.226438 BFGS: 235 15:53:14 197.683181 9.150575 BFGS: 236 15:53:14 196.315554 9.084685 BFGS: 237 15:53:14 194.957650 9.019773 BFGS: 238 15:53:14 193.609415 8.955211 BFGS: 239 15:53:14 192.270798 8.890996 BFGS: 240 15:53:14 190.941746 8.827128 BFGS: 241 15:53:14 189.622210 8.763602 BFGS: 242 15:53:14 188.312139 8.700417 BFGS: 243 15:53:14 187.011482 8.637570 BFGS: 244 15:53:14 185.720191 8.575058 BFGS: 245 15:53:14 184.438216 8.512880 BFGS: 246 15:53:14 183.165509 8.451032 BFGS: 247 15:53:14 181.902021 8.389512 BFGS: 248 15:53:14 180.647704 8.328319 BFGS: 249 15:53:14 179.402511 8.267449 BFGS: 250 15:53:14 178.166395 8.206900 BFGS: 251 15:53:14 176.939308 8.146671 BFGS: 252 15:53:14 175.721205 8.086757 BFGS: 253 15:53:14 174.512039 8.027159 BFGS: 254 15:53:14 173.311764 7.967872 BFGS: 255 15:53:14 172.120335 7.908896 BFGS: 256 15:53:14 170.937707 7.850227 BFGS: 257 15:53:14 169.763836 7.791864 BFGS: 258 15:53:14 168.598660 7.734689 BFGS: 259 15:53:14 167.441790 7.680396 BFGS: 260 15:53:14 166.293071 7.626384 BFGS: 261 15:53:14 165.152458 7.572651 BFGS: 262 15:53:14 164.019845 7.520937 BFGS: 263 15:53:14 162.894775 7.471268 BFGS: 264 15:53:14 161.777129 7.421853 BFGS: 265 15:53:14 160.666869 7.372692 BFGS: 266 15:53:14 159.563957 7.323782 BFGS: 267 15:53:14 158.468358 7.275122 BFGS: 268 15:53:14 157.380033 7.226711 BFGS: 269 15:53:14 156.298948 7.178546 BFGS: 270 15:53:14 155.225065 7.130625 BFGS: 271 15:53:14 154.158348 7.082948 BFGS: 272 15:53:14 153.098762 7.035512 BFGS: 273 15:53:14 152.046272 6.988316 BFGS: 274 15:53:15 151.000841 6.941359 BFGS: 275 15:53:15 149.962436 6.894638 BFGS: 276 15:53:15 148.931020 6.848151 BFGS: 277 15:53:15 147.906560 6.801899 BFGS: 278 15:53:15 146.889021 6.755878 BFGS: 279 15:53:15 145.878369 6.710087 BFGS: 280 15:53:15 144.874570 6.664525 BFGS: 281 15:53:15 143.877584 6.619697 BFGS: 282 15:53:15 142.887124 6.577626 BFGS: 283 15:53:15 141.903094 6.535797 BFGS: 284 15:53:15 140.925442 6.494207 BFGS: 285 15:53:15 139.954122 6.452855 BFGS: 286 15:53:15 138.989086 6.411737 BFGS: 287 15:53:15 138.030286 6.370853 BFGS: 288 15:53:15 137.077678 6.330200 BFGS: 289 15:53:15 136.131216 6.289776 BFGS: 290 15:53:15 135.190857 6.249579 BFGS: 291 15:53:15 134.256558 6.209606 BFGS: 292 15:53:15 133.328276 6.169857 BFGS: 293 15:53:15 132.405970 6.130329 BFGS: 294 15:53:15 131.489599 6.091020 BFGS: 295 15:53:15 130.579124 6.051927 BFGS: 296 15:53:15 129.674432 6.014797 BFGS: 297 15:53:15 128.775169 5.978987 BFGS: 298 15:53:15 127.881259 5.943351 BFGS: 299 15:53:15 126.992678 5.907888 BFGS: 300 15:53:15 126.109398 5.872597 BFGS: 301 15:53:15 125.231393 5.837478 BFGS: 302 15:53:15 124.358637 5.802528 BFGS: 303 15:53:15 123.491104 5.767747 BFGS: 304 15:53:15 122.628770 5.733133 BFGS: 305 15:53:15 121.771607 5.698687 BFGS: 306 15:53:15 120.919592 5.664406 BFGS: 307 15:53:15 120.072698 5.630289 BFGS: 308 15:53:15 119.230901 5.596336 BFGS: 309 15:53:15 118.394176 5.562546 BFGS: 310 15:53:15 117.562498 5.528917 BFGS: 311 15:53:15 116.735843 5.495449 BFGS: 312 15:53:15 115.914187 5.462140 BFGS: 313 15:53:15 115.097505 5.428989 BFGS: 314 15:53:15 114.285774 5.395997 BFGS: 315 15:53:15 113.478969 5.363160 BFGS: 316 15:53:15 112.677067 5.330479 BFGS: 317 15:53:15 111.880045 5.297953 BFGS: 318 15:53:15 111.087878 5.265580 BFGS: 319 15:53:15 110.300545 5.233360 BFGS: 320 15:53:15 109.518022 5.201291 BFGS: 321 15:53:15 108.740287 5.169373 BFGS: 322 15:53:15 107.967316 5.137605 BFGS: 323 15:53:15 107.199086 5.105986 BFGS: 324 15:53:15 106.435577 5.074514 BFGS: 325 15:53:15 105.676765 5.043190 BFGS: 326 15:53:15 104.922629 5.012011 BFGS: 327 15:53:15 104.173147 4.980978 BFGS: 328 15:53:15 103.428296 4.950089 BFGS: 329 15:53:15 102.688055 4.919343 BFGS: 330 15:53:15 101.952404 4.888740 BFGS: 331 15:53:15 101.221320 4.858279 BFGS: 332 15:53:15 100.494783 4.827958 BFGS: 333 15:53:15 99.772771 4.797777 BFGS: 334 15:53:15 99.055264 4.767734 BFGS: 335 15:53:15 98.342241 4.737830 BFGS: 336 15:53:15 97.633682 4.708063 BFGS: 337 15:53:15 96.929566 4.678433 BFGS: 338 15:53:15 96.229872 4.648938 BFGS: 339 15:53:15 95.534581 4.619578 BFGS: 340 15:53:15 94.843673 4.590351 BFGS: 341 15:53:15 94.157128 4.561258 BFGS: 342 15:53:15 93.474926 4.532297 BFGS: 343 15:53:15 92.797048 4.503467 BFGS: 344 15:53:15 92.123474 4.474768 BFGS: 345 15:53:15 91.454185 4.446199 BFGS: 346 15:53:15 90.789162 4.417759 BFGS: 347 15:53:15 90.128385 4.389447 BFGS: 348 15:53:15 89.471836 4.361262 BFGS: 349 15:53:15 88.819496 4.333204 BFGS: 350 15:53:15 88.171346 4.305272 BFGS: 351 15:53:15 87.527368 4.277465 BFGS: 352 15:53:15 86.887543 4.249783 BFGS: 353 15:53:15 86.251854 4.222224 BFGS: 354 15:53:15 85.620280 4.194788 BFGS: 355 15:53:15 84.992806 4.167474 BFGS: 356 15:53:15 84.369412 4.140282 BFGS: 357 15:53:15 83.750082 4.113210 BFGS: 358 15:53:15 83.134796 4.086258 BFGS: 359 15:53:15 82.523538 4.059425 BFGS: 360 15:53:15 81.916290 4.032711 BFGS: 361 15:53:15 81.313034 4.006115 BFGS: 362 15:53:15 80.713754 3.979635 BFGS: 363 15:53:15 80.118432 3.953272 BFGS: 364 15:53:15 79.527051 3.927025 BFGS: 365 15:53:15 78.939594 3.900893 BFGS: 366 15:53:15 78.356044 3.874875 BFGS: 367 15:53:15 77.776384 3.848970 BFGS: 368 15:53:15 77.200598 3.823179 BFGS: 369 15:53:15 76.628669 3.797500 BFGS: 370 15:53:15 76.060581 3.771932 BFGS: 371 15:53:15 75.496317 3.746476 BFGS: 372 15:53:15 74.935861 3.721129 BFGS: 373 15:53:15 74.379196 3.695893 BFGS: 374 15:53:15 73.826308 3.670765 BFGS: 375 15:53:15 73.277178 3.645746 BFGS: 376 15:53:15 72.731793 3.620835 BFGS: 377 15:53:15 72.190135 3.596031 BFGS: 378 15:53:15 71.652189 3.571333 BFGS: 379 15:53:15 71.117940 3.546741 BFGS: 380 15:53:15 70.587371 3.522255 BFGS: 381 15:53:15 70.060468 3.497873 BFGS: 382 15:53:15 69.537215 3.473595 BFGS: 383 15:53:15 69.017596 3.449420 BFGS: 384 15:53:15 68.501597 3.425349 BFGS: 385 15:53:15 67.989202 3.401380 BFGS: 386 15:53:15 67.480396 3.377512 BFGS: 387 15:53:15 66.975164 3.353746 BFGS: 388 15:53:15 66.473492 3.330080 BFGS: 389 15:53:15 65.975364 3.306514 BFGS: 390 15:53:15 65.480766 3.283047 BFGS: 391 15:53:16 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5.925099 0.326769 BFGS: 735 15:53:18 5.876242 0.324656 BFGS: 736 15:53:18 5.827702 0.322550 BFGS: 737 15:53:18 5.779477 0.320450 BFGS: 738 15:53:18 5.731567 0.318355 BFGS: 739 15:53:18 5.683970 0.316267 BFGS: 740 15:53:18 5.636687 0.314184 BFGS: 741 15:53:18 5.589715 0.312107 BFGS: 742 15:53:18 5.543054 0.310037 BFGS: 743 15:53:18 5.496703 0.307972 BFGS: 744 15:53:18 5.450662 0.305913 BFGS: 745 15:53:18 5.404929 0.303859 BFGS: 746 15:53:18 5.359504 0.301812 BFGS: 747 15:53:18 5.314386 0.299770 BFGS: 748 15:53:18 5.269573 0.297734 BFGS: 749 15:53:18 5.225065 0.295703 BFGS: 750 15:53:18 5.180862 0.293679 BFGS: 751 15:53:18 5.136961 0.291660 BFGS: 752 15:53:18 5.093363 0.289646 BFGS: 753 15:53:18 5.050067 0.287639 BFGS: 754 15:53:18 5.007072 0.285636 BFGS: 755 15:53:18 4.964376 0.283640 BFGS: 756 15:53:18 4.921979 0.281649 BFGS: 757 15:53:18 4.879881 0.279664 BFGS: 758 15:53:18 4.838080 0.277684 BFGS: 759 15:53:18 4.796576 0.275709 BFGS: 760 15:53:18 4.755367 0.273740 BFGS: 761 15:53:18 4.714453 0.271777 BFGS: 762 15:53:18 4.673834 0.269819 BFGS: 763 15:53:19 4.633507 0.267866 BFGS: 764 15:53:19 4.593473 0.265919 BFGS: 765 15:53:19 4.553731 0.263977 BFGS: 766 15:53:19 4.514280 0.262041 BFGS: 767 15:53:19 4.475119 0.260110 BFGS: 768 15:53:19 4.436247 0.258184 BFGS: 769 15:53:19 4.397663 0.256263 BFGS: 770 15:53:19 4.359368 0.254348 BFGS: 771 15:53:19 4.321359 0.252438 BFGS: 772 15:53:19 4.283636 0.250533 BFGS: 773 15:53:19 4.246198 0.248634 BFGS: 774 15:53:19 4.209046 0.246740 BFGS: 775 15:53:19 4.172176 0.244851 BFGS: 776 15:53:19 4.135590 0.242967 BFGS: 777 15:53:19 4.099286 0.241088 BFGS: 778 15:53:19 4.063263 0.239214 BFGS: 779 15:53:19 4.027522 0.237346 BFGS: 780 15:53:19 3.992059 0.235482 BFGS: 781 15:53:19 3.956877 0.233624 BFGS: 782 15:53:19 3.921972 0.231771 BFGS: 783 15:53:19 3.887345 0.229922 BFGS: 784 15:53:19 3.852995 0.228079 BFGS: 785 15:53:19 3.818921 0.226241 BFGS: 786 15:53:19 3.785123 0.224408 BFGS: 787 15:53:19 3.751599 0.222579 BFGS: 788 15:53:19 3.718349 0.220756 BFGS: 789 15:53:19 3.685372 0.218938 BFGS: 790 15:53:19 3.652667 0.217124 BFGS: 791 15:53:19 3.620197 0.215875 BFGS: 792 15:53:19 3.587904 0.214707 BFGS: 793 15:53:19 3.555785 0.213542 BFGS: 794 15:53:19 3.523841 0.212381 BFGS: 795 15:53:19 3.492071 0.211222 BFGS: 796 15:53:19 3.460474 0.210067 BFGS: 797 15:53:19 3.429050 0.208914 BFGS: 798 15:53:19 3.397800 0.207765 BFGS: 799 15:53:19 3.366721 0.206619 BFGS: 800 15:53:19 3.335814 0.205476 BFGS: 801 15:53:19 3.305078 0.204336 BFGS: 802 15:53:19 3.274513 0.203199 BFGS: 803 15:53:19 3.244118 0.202065 BFGS: 804 15:53:19 3.213893 0.200934 BFGS: 805 15:53:19 3.183838 0.199806 BFGS: 806 15:53:19 3.153952 0.198681 BFGS: 807 15:53:19 3.124234 0.197559 BFGS: 808 15:53:19 3.094684 0.196440 BFGS: 809 15:53:19 3.065301 0.195324 BFGS: 810 15:53:19 3.036086 0.194211 BFGS: 811 15:53:19 3.007038 0.193101 BFGS: 812 15:53:19 2.978156 0.191994 BFGS: 813 15:53:19 2.949440 0.190890 BFGS: 814 15:53:19 2.920889 0.189788 BFGS: 815 15:53:19 2.892503 0.188690 BFGS: 816 15:53:19 2.864282 0.187595 BFGS: 817 15:53:19 2.836225 0.186502 BFGS: 818 15:53:19 2.808331 0.185412 BFGS: 819 15:53:19 2.780601 0.184325 BFGS: 820 15:53:19 2.753033 0.183241 BFGS: 821 15:53:19 2.725628 0.182160 BFGS: 822 15:53:19 2.698385 0.181082 BFGS: 823 15:53:19 2.671303 0.180007 BFGS: 824 15:53:19 2.644383 0.178934 BFGS: 825 15:53:19 2.617623 0.177864 BFGS: 826 15:53:19 2.591023 0.176797 BFGS: 827 15:53:19 2.564584 0.175733 BFGS: 828 15:53:19 2.538303 0.174671 BFGS: 829 15:53:19 2.512182 0.173613 BFGS: 830 15:53:19 2.486219 0.172557 BFGS: 831 15:53:19 2.460415 0.171504 BFGS: 832 15:53:19 2.434768 0.170453 BFGS: 833 15:53:19 2.409279 0.169406 BFGS: 834 15:53:19 2.383946 0.168361 BFGS: 835 15:53:19 2.358770 0.167318 BFGS: 836 15:53:19 2.333751 0.166279 BFGS: 837 15:53:19 2.308887 0.165242 BFGS: 838 15:53:19 2.284178 0.164208 BFGS: 839 15:53:19 2.259624 0.163176 BFGS: 840 15:53:19 2.235225 0.162147 BFGS: 841 15:53:19 2.210980 0.161121 BFGS: 842 15:53:19 2.186888 0.160098 BFGS: 843 15:53:19 2.162950 0.159077 BFGS: 844 15:53:19 2.139165 0.158059 BFGS: 845 15:53:19 2.115533 0.157043 BFGS: 846 15:53:19 2.092052 0.156030 BFGS: 847 15:53:19 2.068724 0.155019 BFGS: 848 15:53:19 2.045546 0.154012 BFGS: 849 15:53:19 2.022520 0.153006 BFGS: 850 15:53:19 1.999644 0.152004 BFGS: 851 15:53:19 1.976919 0.151004 BFGS: 852 15:53:19 1.954343 0.150006 BFGS: 853 15:53:19 1.931917 0.149011 BFGS: 854 15:53:19 1.909639 0.148019 BFGS: 855 15:53:19 1.887511 0.147029 BFGS: 856 15:53:19 1.865531 0.146041 BFGS: 857 15:53:19 1.843698 0.145056 BFGS: 858 15:53:19 1.822014 0.144074 BFGS: 859 15:53:19 1.800476 0.143094 BFGS: 860 15:53:19 1.779085 0.142117 BFGS: 861 15:53:19 1.757841 0.141142 BFGS: 862 15:53:19 1.736743 0.140169 BFGS: 863 15:53:19 1.715790 0.139200 BFGS: 864 15:53:19 1.694983 0.138232 BFGS: 865 15:53:19 1.674320 0.137267 BFGS: 866 15:53:19 1.653802 0.136304 BFGS: 867 15:53:19 1.633429 0.135344 BFGS: 868 15:53:19 1.613199 0.134386 BFGS: 869 15:53:19 1.593113 0.133431 BFGS: 870 15:53:19 1.573169 0.132478 BFGS: 871 15:53:19 1.553369 0.131528 BFGS: 872 15:53:19 1.533711 0.130579 BFGS: 873 15:53:19 1.514195 0.129634 BFGS: 874 15:53:19 1.494821 0.128690 BFGS: 875 15:53:19 1.475588 0.127749 BFGS: 876 15:53:19 1.456496 0.126811 BFGS: 877 15:53:19 1.437545 0.125874 BFGS: 878 15:53:19 1.418734 0.124940 BFGS: 879 15:53:19 1.400062 0.124009 BFGS: 880 15:53:19 1.381531 0.123079 BFGS: 881 15:53:19 1.363138 0.122152 BFGS: 882 15:53:19 1.344885 0.121228 BFGS: 883 15:53:19 1.326770 0.120305 BFGS: 884 15:53:19 1.308793 0.119385 BFGS: 885 15:53:19 1.290954 0.118468 BFGS: 886 15:53:19 1.273253 0.117552 BFGS: 887 15:53:19 1.255689 0.116639 BFGS: 888 15:53:20 1.238261 0.115728 BFGS: 889 15:53:20 1.220970 0.114819 BFGS: 890 15:53:20 1.203815 0.113913 BFGS: 891 15:53:20 1.186796 0.113008 BFGS: 892 15:53:20 1.169912 0.112107 BFGS: 893 15:53:20 1.153164 0.111207 BFGS: 894 15:53:20 1.136550 0.110309 BFGS: 895 15:53:20 1.120071 0.109414 BFGS: 896 15:53:20 1.103726 0.108521 BFGS: 897 15:53:20 1.087515 0.107630 BFGS: 898 15:53:20 1.071437 0.106741 BFGS: 899 15:53:20 1.055492 0.105855 BFGS: 900 15:53:20 1.039680 0.104970 BFGS: 901 15:53:20 1.024001 0.104088 BFGS: 902 15:53:20 1.008454 0.103208 BFGS: 903 15:53:20 0.993038 0.102331 BFGS: 904 15:53:20 0.977754 0.101455 BFGS: 905 15:53:20 0.962602 0.100581 BFGS: 906 15:53:20 0.947580 0.099710 BFGS: 907 15:53:20 0.932689 0.098841 BFGS: 908 15:53:20 0.917928 0.097973 BFGS: 909 15:53:20 0.903296 0.097108 BFGS: 910 15:53:20 0.888795 0.096246 BFGS: 911 15:53:20 0.874423 0.095385 BFGS: 912 15:53:20 0.860179 0.094526 BFGS: 913 15:53:20 0.846065 0.093669 BFGS: 914 15:53:20 0.832078 0.092815 BFGS: 915 15:53:20 0.818220 0.091962 BFGS: 916 15:53:20 0.804490 0.091112 BFGS: 917 15:53:20 0.790886 0.090264 BFGS: 918 15:53:20 0.777410 0.089417 BFGS: 919 15:53:20 0.764061 0.088573 BFGS: 920 15:53:20 0.750838 0.087731 BFGS: 921 15:53:20 0.737742 0.086891 BFGS: 922 15:53:20 0.724771 0.086052 BFGS: 923 15:53:20 0.711926 0.085216 BFGS: 924 15:53:20 0.699206 0.084382 BFGS: 925 15:53:20 0.686611 0.083550 BFGS: 926 15:53:20 0.674141 0.082720 BFGS: 927 15:53:20 0.661795 0.081892 BFGS: 928 15:53:20 0.649573 0.081066 BFGS: 929 15:53:20 0.637475 0.080242 BFGS: 930 15:53:20 0.625501 0.079420 BFGS: 931 15:53:20 0.613649 0.078599 BFGS: 932 15:53:20 0.601921 0.077781 BFGS: 933 15:53:20 0.590315 0.076965 BFGS: 934 15:53:20 0.578831 0.076151 BFGS: 935 15:53:20 0.567469 0.075338 BFGS: 936 15:53:20 0.556229 0.074528 BFGS: 937 15:53:20 0.545111 0.073719 BFGS: 938 15:53:20 0.534113 0.072913 BFGS: 939 15:53:20 0.523237 0.072108 BFGS: 940 15:53:20 0.512481 0.071305 BFGS: 941 15:53:20 0.501845 0.070505 BFGS: 942 15:53:20 0.491329 0.069706 BFGS: 943 15:53:20 0.480933 0.068909 BFGS: 944 15:53:20 0.470657 0.068114 BFGS: 945 15:53:20 0.460499 0.067320 BFGS: 946 15:53:20 0.450460 0.066529 BFGS: 947 15:53:20 0.440540 0.065740 BFGS: 948 15:53:20 0.430738 0.064952 BFGS: 949 15:53:20 0.421055 0.064166 BFGS: 950 15:53:20 0.411488 0.063382 BFGS: 951 15:53:20 0.402040 0.062600 BFGS: 952 15:53:20 0.392708 0.061820 BFGS: 953 15:53:20 0.383494 0.061042 BFGS: 954 15:53:20 0.374396 0.060265 BFGS: 955 15:53:20 0.365414 0.059490 BFGS: 956 15:53:20 0.356548 0.058717 BFGS: 957 15:53:20 0.347799 0.057946 BFGS: 958 15:53:20 0.339164 0.057177 BFGS: 959 15:53:20 0.330645 0.056410 BFGS: 960 15:53:20 0.322241 0.055644 BFGS: 961 15:53:20 0.313952 0.054880 BFGS: 962 15:53:20 0.305777 0.054118 BFGS: 963 15:53:20 0.297716 0.053358 BFGS: 964 15:53:20 0.289770 0.052599 BFGS: 965 15:53:20 0.281937 0.051842 BFGS: 966 15:53:20 0.274217 0.051087 BFGS: 967 15:53:20 0.266610 0.050334 BFGS: 968 15:53:20 0.259116 0.049583 BFGS: 969 15:53:20 0.251735 0.048833 BFGS: 970 15:53:20 0.244466 0.048085 BFGS: 971 15:53:20 0.237310 0.047339 BFGS: 972 15:53:20 0.230265 0.046594 BFGS: 973 15:53:20 0.223331 0.045851 BFGS: 974 15:53:20 0.216509 0.045110 BFGS: 975 15:53:20 0.209798 0.044371 BFGS: 976 15:53:20 0.203198 0.043633 BFGS: 977 15:53:20 0.196708 0.042897 BFGS: 978 15:53:20 0.190328 0.042163 BFGS: 979 15:53:20 0.184059 0.041431 BFGS: 980 15:53:20 0.177899 0.040700 BFGS: 981 15:53:20 0.171849 0.039971 BFGS: 982 15:53:20 0.165908 0.039243 BFGS: 983 15:53:20 0.160076 0.038517 BFGS: 984 15:53:20 0.154352 0.037793 BFGS: 985 15:53:20 0.148738 0.037071 BFGS: 986 15:53:20 0.143231 0.036350 BFGS: 987 15:53:20 0.137832 0.035631 BFGS: 988 15:53:20 0.132542 0.034913 BFGS: 989 15:53:20 0.127358 0.034197 BFGS: 990 15:53:20 0.122282 0.033483 BFGS: 991 15:53:20 0.117313 0.032771 BFGS: 992 15:53:20 0.112451 0.032060 BFGS: 993 15:53:20 0.107695 0.031350 BFGS: 994 15:53:20 0.103046 0.030642 BFGS: 995 15:53:20 0.098503 0.029936 BFGS: 996 15:53:20 0.094065 0.029232 BFGS: 997 15:53:20 0.089733 0.028529 BFGS: 998 15:53:20 0.085506 0.027828 BFGS: 999 15:53:20 0.081384 0.027128 BFGS: 1000 15:53:20 0.077368 0.026430 BFGS: 1001 15:53:20 0.073455 0.025733 BFGS: 1002 15:53:20 0.069648 0.025038 BFGS: 1003 15:53:20 0.065944 0.024345 BFGS: 1004 15:53:20 0.062344 0.023653 BFGS: 1005 15:53:20 0.058848 0.022963 BFGS: 1006 15:53:20 0.055455 0.022274 BFGS: 1007 15:53:20 0.052165 0.021587 BFGS: 1008 15:53:20 0.048979 0.020901 BFGS: 1009 15:53:20 0.045895 0.020217 BFGS: 1010 15:53:20 0.042914 0.019535 BFGS: 1011 15:53:20 0.040034 0.018854 BFGS: 1012 15:53:20 0.037257 0.018175 BFGS: 1013 15:53:20 0.034582 0.017497 BFGS: 1014 15:53:21 0.032008 0.016820 BFGS: 1015 15:53:21 0.029536 0.016145 BFGS: 1016 15:53:21 0.027164 0.015472 BFGS: 1017 15:53:21 0.024894 0.014800 BFGS: 1018 15:53:21 0.022724 0.014130 BFGS: 1019 15:53:21 0.020655 0.013461 BFGS: 1020 15:53:21 0.018686 0.012794 BFGS: 1021 15:53:21 0.016817 0.012128 BFGS: 1022 15:53:21 0.015047 0.011464 BFGS: 1023 15:53:21 0.013377 0.010801 BFGS: 1024 15:53:21 0.011807 0.010139 BFGS: 1025 15:53:21 0.010335 0.009480 BFGS: 1026 15:53:21 0.008963 0.008821 BFGS: 1027 15:53:21 0.007689 0.008164 BFGS: 1028 15:53:21 0.006514 0.007509 BFGS: 1029 15:53:21 0.005436 0.006855 BFGS: 1030 15:53:21 0.004457 0.006202 BFGS: 1031 15:53:21 0.003576 0.005551 BFGS: 1032 15:53:21 0.002792 0.004901 BFGS: 1033 15:53:21 0.002105 0.004253 BFGS: 1034 15:53:21 0.001516 0.003606 BFGS: 1035 15:53:21 0.001023 0.002961 BFGS: 1036 15:53:21 0.000627 0.002317 BFGS: 1037 15:53:21 0.000328 0.001674 BFGS: 1038 15:53:21 0.000125 0.001033 BFGS: 1039 15:53:21 0.000018 0.000393 BFGS: 1040 15:53:21 0.000000 0.000001 BFGS: 1041 15:53:21 -0.000000 0.000000 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.