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 16:39:57 1422.954713 98.675101 BFGS: 1 16:39:57 1408.222955 97.414921 BFGS: 2 16:39:57 1393.678660 96.166420 BFGS: 3 16:39:57 1379.320301 94.929461 BFGS: 4 16:39:58 1365.146341 93.703908 BFGS: 5 16:39:58 1351.154920 92.499285 BFGS: 6 16:39:58 1337.340122 91.319445 BFGS: 7 16:39:58 1323.697696 90.150396 BFGS: 8 16:39:58 1310.226656 88.992010 BFGS: 9 16:39:58 1296.925962 87.844156 BFGS: 10 16:39:59 1283.793863 86.725390 BFGS: 11 16:39:59 1270.824272 85.641805 BFGS: 12 16:39:59 1258.014273 84.568016 BFGS: 13 16:39:59 1245.362821 83.503902 BFGS: 14 16:39:59 1232.868834 82.449345 BFGS: 15 16:39:59 1220.531203 81.404229 BFGS: 16 16:40:00 1208.348793 80.368438 BFGS: 17 16:40:00 1196.320449 79.341860 BFGS: 18 16:40:00 1184.445002 78.324384 BFGS: 19 16:40:00 1172.721272 77.315903 BFGS: 20 16:40:00 1161.148041 76.320222 BFGS: 21 16:40:00 1149.720561 75.370034 BFGS: 22 16:40:00 1138.435401 74.428166 BFGS: 23 16:40:00 1127.291372 73.495700 BFGS: 24 16:40:00 1116.285507 72.592466 BFGS: 25 16:40:00 1105.413471 71.704520 BFGS: 26 16:40:00 1094.674794 70.824255 BFGS: 27 16:40:00 1084.068340 69.951583 BFGS: 28 16:40:01 1073.592886 69.091564 BFGS: 29 16:40:01 1063.246235 68.251446 BFGS: 30 16:40:01 1053.028077 67.418588 BFGS: 31 16:40:01 1042.937045 66.592903 BFGS: 32 16:40:01 1032.971185 65.792222 BFGS: 33 16:40:01 1023.126590 65.017990 BFGS: 34 16:40:02 1013.402402 64.252279 BFGS: 35 16:40:02 1003.797256 63.493449 BFGS: 36 16:40:02 994.309584 62.741392 BFGS: 37 16:40:02 984.937731 62.000549 BFGS: 38 16:40:02 975.679928 61.275295 BFGS: 39 16:40:02 966.532887 60.570567 BFGS: 40 16:40:02 957.493509 59.871970 BFGS: 41 16:40:02 948.560625 59.179416 BFGS: 42 16:40:02 939.733104 58.492821 BFGS: 43 16:40:02 931.008654 57.836012 BFGS: 44 16:40:02 922.381202 57.196545 BFGS: 45 16:40:02 913.849057 56.562311 BFGS: 46 16:40:02 905.411468 55.933256 BFGS: 47 16:40:02 897.066561 55.325597 BFGS: 48 16:40:02 888.810716 54.724158 BFGS: 49 16:40:02 880.643131 54.133171 BFGS: 50 16:40:02 872.561145 53.566955 BFGS: 51 16:40:03 864.564632 53.005382 BFGS: 52 16:40:03 856.652827 52.448400 BFGS: 53 16:40:03 848.824979 51.895954 BFGS: 54 16:40:03 841.080351 51.347993 BFGS: 55 16:40:03 833.418215 50.804467 BFGS: 56 16:40:03 825.837858 50.265324 BFGS: 57 16:40:03 818.338578 49.730515 BFGS: 58 16:40:03 810.919682 49.199992 BFGS: 59 16:40:03 803.580490 48.673707 BFGS: 60 16:40:03 796.320329 48.151612 BFGS: 61 16:40:03 789.138540 47.633661 BFGS: 62 16:40:03 782.034470 47.119808 BFGS: 63 16:40:03 775.007477 46.610010 BFGS: 64 16:40:03 768.056927 46.104220 BFGS: 65 16:40:03 761.181729 45.609426 BFGS: 66 16:40:03 754.379135 45.134175 BFGS: 67 16:40:04 747.645057 44.671212 BFGS: 68 16:40:04 740.978279 44.211874 BFGS: 69 16:40:04 734.378348 43.757178 BFGS: 70 16:40:04 727.844386 43.307641 BFGS: 71 16:40:04 721.375664 42.861635 BFGS: 72 16:40:05 714.971783 42.419120 BFGS: 73 16:40:05 708.632349 41.980055 BFGS: 74 16:40:05 702.356971 41.544397 BFGS: 75 16:40:05 696.145261 41.112108 BFGS: 76 16:40:05 689.996835 40.683148 BFGS: 77 16:40:05 683.911306 40.257478 BFGS: 78 16:40:05 677.888290 39.835062 BFGS: 79 16:40:05 671.927405 39.415863 BFGS: 80 16:40:05 666.028268 38.999843 BFGS: 81 16:40:05 660.190494 38.586968 BFGS: 82 16:40:06 654.413702 38.177202 BFGS: 83 16:40:06 648.697509 37.770512 BFGS: 84 16:40:06 643.041532 37.366863 BFGS: 85 16:40:06 637.445388 36.966224 BFGS: 86 16:40:06 631.908696 36.568560 BFGS: 87 16:40:07 626.431073 36.173842 BFGS: 88 16:40:07 621.012139 35.782037 BFGS: 89 16:40:07 615.651514 35.393115 BFGS: 90 16:40:07 610.348695 35.011845 BFGS: 91 16:40:07 605.101836 34.642478 BFGS: 92 16:40:07 599.910194 34.275800 BFGS: 93 16:40:08 594.773396 33.911783 BFGS: 94 16:40:08 589.691073 33.550400 BFGS: 95 16:40:08 584.662856 33.191626 BFGS: 96 16:40:08 579.688377 32.835434 BFGS: 97 16:40:08 574.767273 32.481799 BFGS: 98 16:40:09 569.898060 32.150792 BFGS: 99 16:40:09 565.078292 31.828186 BFGS: 100 16:40:09 560.307624 31.507877 BFGS: 101 16:40:09 555.585666 31.189843 BFGS: 102 16:40:09 550.911719 30.884562 BFGS: 103 16:40:10 546.282200 30.598023 BFGS: 104 16:40:10 541.695775 30.313503 BFGS: 105 16:40:10 537.152142 30.030983 BFGS: 106 16:40:10 532.651003 29.750444 BFGS: 107 16:40:10 528.192063 29.471868 BFGS: 108 16:40:11 523.775029 29.195236 BFGS: 109 16:40:11 519.399611 28.920530 BFGS: 110 16:40:11 515.065521 28.647732 BFGS: 111 16:40:11 510.772230 28.381367 BFGS: 112 16:40:11 506.519439 28.117753 BFGS: 113 16:40:11 502.306898 27.855974 BFGS: 114 16:40:11 498.134284 27.596014 BFGS: 115 16:40:12 494.001276 27.337855 BFGS: 116 16:40:12 489.907561 27.081481 BFGS: 117 16:40:12 485.852834 26.826875 BFGS: 118 16:40:12 481.836790 26.574021 BFGS: 119 16:40:12 477.859134 26.322903 BFGS: 120 16:40:12 473.919573 26.073505 BFGS: 121 16:40:13 470.017818 25.825811 BFGS: 122 16:40:13 466.153588 25.579806 BFGS: 123 16:40:13 462.326601 25.335474 BFGS: 124 16:40:13 458.536583 25.092800 BFGS: 125 16:40:13 454.783262 24.851768 BFGS: 126 16:40:13 451.066371 24.612365 BFGS: 127 16:40:13 447.385645 24.374575 BFGS: 128 16:40:13 443.740824 24.138384 BFGS: 129 16:40:13 440.131650 23.903777 BFGS: 130 16:40:14 436.557868 23.670739 BFGS: 131 16:40:14 433.018869 23.444532 BFGS: 132 16:40:14 429.513427 23.220760 BFGS: 133 16:40:14 426.041259 22.998475 BFGS: 134 16:40:14 422.601032 22.793743 BFGS: 135 16:40:14 419.191179 22.591422 BFGS: 136 16:40:14 415.811511 22.390432 BFGS: 137 16:40:14 412.461840 22.190762 BFGS: 138 16:40:14 409.141979 21.992400 BFGS: 139 16:40:15 405.851741 21.795335 BFGS: 140 16:40:15 402.590944 21.599554 BFGS: 141 16:40:15 399.359402 21.405046 BFGS: 142 16:40:15 396.156935 21.211800 BFGS: 143 16:40:15 392.983362 21.019806 BFGS: 144 16:40:15 389.838502 20.829052 BFGS: 145 16:40:15 386.722177 20.639527 BFGS: 146 16:40:15 383.634211 20.451221 BFGS: 147 16:40:15 380.574426 20.264123 BFGS: 148 16:40:15 377.542648 20.078223 BFGS: 149 16:40:15 374.538703 19.893510 BFGS: 150 16:40:15 371.562418 19.709974 BFGS: 151 16:40:15 368.613623 19.527605 BFGS: 152 16:40:15 365.692147 19.346394 BFGS: 153 16:40:15 362.797821 19.166329 BFGS: 154 16:40:15 359.930477 18.987402 BFGS: 155 16:40:15 357.089948 18.809603 BFGS: 156 16:40:15 354.276069 18.632922 BFGS: 157 16:40:15 351.488676 18.457349 BFGS: 158 16:40:15 348.727605 18.282876 BFGS: 159 16:40:16 345.992695 18.109494 BFGS: 160 16:40:16 343.283785 17.937192 BFGS: 161 16:40:16 340.600644 17.769054 BFGS: 162 16:40:16 337.942032 17.609047 BFGS: 163 16:40:16 335.307437 17.450031 BFGS: 164 16:40:16 332.696711 17.291997 BFGS: 165 16:40:16 330.109707 17.134939 BFGS: 166 16:40:16 327.546279 16.978847 BFGS: 167 16:40:16 325.006284 16.823714 BFGS: 168 16:40:16 322.489577 16.669532 BFGS: 169 16:40:16 319.996016 16.516293 BFGS: 170 16:40:16 317.525459 16.363990 BFGS: 171 16:40:16 315.077767 16.212614 BFGS: 172 16:40:16 312.652800 16.062159 BFGS: 173 16:40:16 310.250420 15.912617 BFGS: 174 16:40:16 307.870490 15.763981 BFGS: 175 16:40:16 305.512874 15.616242 BFGS: 176 16:40:16 303.177437 15.469395 BFGS: 177 16:40:16 300.864046 15.323431 BFGS: 178 16:40:16 298.572566 15.178345 BFGS: 179 16:40:16 296.302867 15.034128 BFGS: 180 16:40:16 294.054817 14.890774 BFGS: 181 16:40:16 291.828286 14.748276 BFGS: 182 16:40:16 289.623146 14.606627 BFGS: 183 16:40:16 287.439269 14.465820 BFGS: 184 16:40:16 285.276528 14.325850 BFGS: 185 16:40:16 283.134796 14.186709 BFGS: 186 16:40:16 281.013949 14.048390 BFGS: 187 16:40:16 278.913863 13.910887 BFGS: 188 16:40:16 276.834415 13.774195 BFGS: 189 16:40:16 274.775333 13.642556 BFGS: 190 16:40:16 272.735833 13.515832 BFGS: 191 16:40:16 270.715800 13.389952 BFGS: 192 16:40:16 268.715051 13.264904 BFGS: 193 16:40:17 266.733408 13.140679 BFGS: 194 16:40:17 264.770701 13.017268 BFGS: 195 16:40:17 262.826765 12.894660 BFGS: 196 16:40:17 260.901438 12.772846 BFGS: 197 16:40:17 258.994567 12.651817 BFGS: 198 16:40:17 257.106002 12.531563 BFGS: 199 16:40:17 255.235596 12.412075 BFGS: 200 16:40:17 253.382623 12.301611 BFGS: 201 16:40:17 251.546070 12.192028 BFGS: 202 16:40:17 249.725836 12.083076 BFGS: 203 16:40:17 247.921826 11.974752 BFGS: 204 16:40:17 246.133949 11.867049 BFGS: 205 16:40:17 244.362112 11.759964 BFGS: 206 16:40:17 242.606224 11.653491 BFGS: 207 16:40:17 240.866195 11.547626 BFGS: 208 16:40:17 239.141936 11.442364 BFGS: 209 16:40:17 237.433356 11.338174 BFGS: 210 16:40:17 235.739688 11.242469 BFGS: 211 16:40:17 234.060485 11.147349 BFGS: 212 16:40:17 232.395641 11.052806 BFGS: 213 16:40:17 230.745056 10.958838 BFGS: 214 16:40:17 229.108630 10.865436 BFGS: 215 16:40:17 227.486263 10.772598 BFGS: 216 16:40:17 225.877859 10.680316 BFGS: 217 16:40:17 224.283323 10.588587 BFGS: 218 16:40:17 222.702547 10.498699 BFGS: 219 16:40:17 221.134704 10.415830 BFGS: 220 16:40:17 219.579217 10.333424 BFGS: 221 16:40:17 218.036015 10.251477 BFGS: 222 16:40:17 216.505028 10.169986 BFGS: 223 16:40:17 214.986188 10.088947 BFGS: 224 16:40:17 213.479425 10.008357 BFGS: 225 16:40:17 211.984672 9.928212 BFGS: 226 16:40:17 210.501862 9.848510 BFGS: 227 16:40:17 209.030928 9.769247 BFGS: 228 16:40:17 207.571804 9.690421 BFGS: 229 16:40:17 206.124423 9.612027 BFGS: 230 16:40:17 204.688723 9.534062 BFGS: 231 16:40:18 203.264637 9.456524 BFGS: 232 16:40:18 201.852103 9.379410 BFGS: 233 16:40:18 200.451057 9.302715 BFGS: 234 16:40:18 199.061437 9.226438 BFGS: 235 16:40:18 197.683181 9.150575 BFGS: 236 16:40:18 196.315554 9.084685 BFGS: 237 16:40:18 194.957650 9.019773 BFGS: 238 16:40:18 193.609415 8.955211 BFGS: 239 16:40:18 192.270798 8.890996 BFGS: 240 16:40:18 190.941746 8.827128 BFGS: 241 16:40:18 189.622210 8.763602 BFGS: 242 16:40:18 188.312139 8.700417 BFGS: 243 16:40:18 187.011482 8.637570 BFGS: 244 16:40:18 185.720191 8.575058 BFGS: 245 16:40:18 184.438216 8.512880 BFGS: 246 16:40:18 183.165509 8.451032 BFGS: 247 16:40:18 181.902021 8.389512 BFGS: 248 16:40:18 180.647704 8.328319 BFGS: 249 16:40:18 179.402511 8.267449 BFGS: 250 16:40:18 178.166395 8.206900 BFGS: 251 16:40:18 176.939308 8.146671 BFGS: 252 16:40:18 175.721205 8.086757 BFGS: 253 16:40:18 174.512039 8.027159 BFGS: 254 16:40:18 173.311764 7.967872 BFGS: 255 16:40:18 172.120335 7.908896 BFGS: 256 16:40:18 170.937707 7.850227 BFGS: 257 16:40:18 169.763836 7.791864 BFGS: 258 16:40:18 168.598660 7.734689 BFGS: 259 16:40:18 167.441790 7.680396 BFGS: 260 16:40:18 166.293071 7.626384 BFGS: 261 16:40:18 165.152458 7.572651 BFGS: 262 16:40:18 164.019845 7.520937 BFGS: 263 16:40:18 162.894775 7.471268 BFGS: 264 16:40:18 161.777129 7.421853 BFGS: 265 16:40:18 160.666869 7.372692 BFGS: 266 16:40:18 159.563957 7.323782 BFGS: 267 16:40:18 158.468358 7.275122 BFGS: 268 16:40:18 157.380033 7.226711 BFGS: 269 16:40:18 156.298948 7.178546 BFGS: 270 16:40:18 155.225065 7.130625 BFGS: 271 16:40:18 154.158348 7.082948 BFGS: 272 16:40:18 153.098762 7.035512 BFGS: 273 16:40:18 152.046272 6.988316 BFGS: 274 16:40:18 151.000841 6.941359 BFGS: 275 16:40:19 149.962436 6.894638 BFGS: 276 16:40:19 148.931020 6.848151 BFGS: 277 16:40:19 147.906560 6.801899 BFGS: 278 16:40:19 146.889021 6.755878 BFGS: 279 16:40:19 145.878369 6.710087 BFGS: 280 16:40:19 144.874570 6.664525 BFGS: 281 16:40:19 143.877584 6.619697 BFGS: 282 16:40:19 142.887124 6.577626 BFGS: 283 16:40:19 141.903094 6.535797 BFGS: 284 16:40:19 140.925442 6.494207 BFGS: 285 16:40:19 139.954122 6.452855 BFGS: 286 16:40:19 138.989086 6.411737 BFGS: 287 16:40:19 138.030286 6.370853 BFGS: 288 16:40:19 137.077678 6.330200 BFGS: 289 16:40:19 136.131216 6.289776 BFGS: 290 16:40:19 135.190857 6.249579 BFGS: 291 16:40:19 134.256558 6.209606 BFGS: 292 16:40:19 133.328276 6.169857 BFGS: 293 16:40:19 132.405970 6.130329 BFGS: 294 16:40:19 131.489599 6.091020 BFGS: 295 16:40:19 130.579124 6.051927 BFGS: 296 16:40:19 129.674432 6.014797 BFGS: 297 16:40:19 128.775169 5.978987 BFGS: 298 16:40:19 127.881259 5.943351 BFGS: 299 16:40:19 126.992678 5.907888 BFGS: 300 16:40:19 126.109398 5.872597 BFGS: 301 16:40:19 125.231393 5.837478 BFGS: 302 16:40:19 124.358637 5.802528 BFGS: 303 16:40:19 123.491104 5.767747 BFGS: 304 16:40:19 122.628770 5.733133 BFGS: 305 16:40:19 121.771607 5.698687 BFGS: 306 16:40:19 120.919592 5.664406 BFGS: 307 16:40:19 120.072698 5.630289 BFGS: 308 16:40:19 119.230901 5.596336 BFGS: 309 16:40:19 118.394176 5.562546 BFGS: 310 16:40:19 117.562498 5.528917 BFGS: 311 16:40:19 116.735843 5.495449 BFGS: 312 16:40:19 115.914187 5.462140 BFGS: 313 16:40:19 115.097505 5.428989 BFGS: 314 16:40:19 114.285774 5.395997 BFGS: 315 16:40:19 113.478969 5.363160 BFGS: 316 16:40:19 112.677067 5.330479 BFGS: 317 16:40:19 111.880045 5.297953 BFGS: 318 16:40:19 111.087878 5.265580 BFGS: 319 16:40:19 110.300545 5.233360 BFGS: 320 16:40:19 109.518022 5.201291 BFGS: 321 16:40:19 108.740287 5.169373 BFGS: 322 16:40:19 107.967316 5.137605 BFGS: 323 16:40:19 107.199086 5.105986 BFGS: 324 16:40:19 106.435577 5.074514 BFGS: 325 16:40:19 105.676765 5.043190 BFGS: 326 16:40:19 104.922629 5.012011 BFGS: 327 16:40:19 104.173147 4.980978 BFGS: 328 16:40:19 103.428296 4.950089 BFGS: 329 16:40:19 102.688055 4.919343 BFGS: 330 16:40:19 101.952404 4.888740 BFGS: 331 16:40:19 101.221320 4.858279 BFGS: 332 16:40:19 100.494783 4.827958 BFGS: 333 16:40:19 99.772771 4.797777 BFGS: 334 16:40:19 99.055264 4.767734 BFGS: 335 16:40:19 98.342241 4.737830 BFGS: 336 16:40:19 97.633682 4.708063 BFGS: 337 16:40:19 96.929566 4.678433 BFGS: 338 16:40:19 96.229872 4.648938 BFGS: 339 16:40:19 95.534581 4.619578 BFGS: 340 16:40:19 94.843673 4.590351 BFGS: 341 16:40:19 94.157128 4.561258 BFGS: 342 16:40:19 93.474926 4.532297 BFGS: 343 16:40:19 92.797048 4.503467 BFGS: 344 16:40:19 92.123474 4.474768 BFGS: 345 16:40:19 91.454185 4.446199 BFGS: 346 16:40:19 90.789162 4.417759 BFGS: 347 16:40:19 90.128385 4.389447 BFGS: 348 16:40:19 89.471836 4.361262 BFGS: 349 16:40:19 88.819496 4.333204 BFGS: 350 16:40:19 88.171346 4.305272 BFGS: 351 16:40:19 87.527368 4.277465 BFGS: 352 16:40:19 86.887543 4.249783 BFGS: 353 16:40:19 86.251854 4.222224 BFGS: 354 16:40:19 85.620280 4.194788 BFGS: 355 16:40:20 84.992806 4.167474 BFGS: 356 16:40:20 84.369412 4.140282 BFGS: 357 16:40:20 83.750082 4.113210 BFGS: 358 16:40:20 83.134796 4.086258 BFGS: 359 16:40:20 82.523538 4.059425 BFGS: 360 16:40:20 81.916290 4.032711 BFGS: 361 16:40:20 81.313034 4.006115 BFGS: 362 16:40:20 80.713754 3.979635 BFGS: 363 16:40:20 80.118432 3.953272 BFGS: 364 16:40:20 79.527051 3.927025 BFGS: 365 16:40:20 78.939594 3.900893 BFGS: 366 16:40:20 78.356044 3.874875 BFGS: 367 16:40:20 77.776384 3.848970 BFGS: 368 16:40:20 77.200598 3.823179 BFGS: 369 16:40:20 76.628669 3.797500 BFGS: 370 16:40:20 76.060581 3.771932 BFGS: 371 16:40:20 75.496317 3.746476 BFGS: 372 16:40:20 74.935861 3.721129 BFGS: 373 16:40:20 74.379196 3.695893 BFGS: 374 16:40:20 73.826308 3.670765 BFGS: 375 16:40:20 73.277178 3.645746 BFGS: 376 16:40:20 72.731793 3.620835 BFGS: 377 16:40:20 72.190135 3.596031 BFGS: 378 16:40:20 71.652189 3.571333 BFGS: 379 16:40:20 71.117940 3.546741 BFGS: 380 16:40:20 70.587371 3.522255 BFGS: 381 16:40:20 70.060468 3.497873 BFGS: 382 16:40:20 69.537215 3.473595 BFGS: 383 16:40:20 69.017596 3.449420 BFGS: 384 16:40:20 68.501597 3.425349 BFGS: 385 16:40:20 67.989202 3.401380 BFGS: 386 16:40:20 67.480396 3.377512 BFGS: 387 16:40:20 66.975164 3.353746 BFGS: 388 16:40:20 66.473492 3.330080 BFGS: 389 16:40:20 65.975364 3.306514 BFGS: 390 16:40:20 65.480766 3.283047 BFGS: 391 16:40:20 64.989682 3.259679 BFGS: 392 16:40:20 64.502099 3.236410 BFGS: 393 16:40:20 64.018002 3.213238 BFGS: 394 16:40:20 63.537377 3.190163 BFGS: 395 16:40:20 63.060208 3.167185 BFGS: 396 16:40:20 62.586482 3.144303 BFGS: 397 16:40:20 62.116185 3.121517 BFGS: 398 16:40:20 61.649302 3.098826 BFGS: 399 16:40:20 61.185820 3.076229 BFGS: 400 16:40:20 60.725724 3.053725 BFGS: 401 16:40:20 60.269000 3.031316 BFGS: 402 16:40:20 59.815635 3.008999 BFGS: 403 16:40:20 59.365615 2.986775 BFGS: 404 16:40:20 58.918925 2.964642 BFGS: 405 16:40:20 58.475553 2.942601 BFGS: 406 16:40:20 58.035485 2.920651 BFGS: 407 16:40:20 57.598707 2.898791 BFGS: 408 16:40:20 57.165206 2.877020 BFGS: 409 16:40:20 56.734969 2.855340 BFGS: 410 16:40:20 56.307982 2.833748 BFGS: 411 16:40:20 55.884231 2.812244 BFGS: 412 16:40:20 55.463705 2.790829 BFGS: 413 16:40:20 55.046389 2.769500 BFGS: 414 16:40:20 54.632270 2.748259 BFGS: 415 16:40:20 54.221337 2.727104 BFGS: 416 16:40:20 53.813575 2.706036 BFGS: 417 16:40:20 53.408972 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5.925099 0.326769 BFGS: 735 16:40:25 5.876242 0.324656 BFGS: 736 16:40:25 5.827702 0.322550 BFGS: 737 16:40:25 5.779477 0.320450 BFGS: 738 16:40:25 5.731567 0.318355 BFGS: 739 16:40:25 5.683970 0.316267 BFGS: 740 16:40:25 5.636687 0.314184 BFGS: 741 16:40:25 5.589715 0.312107 BFGS: 742 16:40:25 5.543054 0.310037 BFGS: 743 16:40:25 5.496703 0.307972 BFGS: 744 16:40:25 5.450662 0.305913 BFGS: 745 16:40:25 5.404929 0.303859 BFGS: 746 16:40:25 5.359504 0.301812 BFGS: 747 16:40:26 5.314386 0.299770 BFGS: 748 16:40:26 5.269573 0.297734 BFGS: 749 16:40:26 5.225065 0.295703 BFGS: 750 16:40:26 5.180862 0.293679 BFGS: 751 16:40:26 5.136961 0.291660 BFGS: 752 16:40:26 5.093363 0.289646 BFGS: 753 16:40:26 5.050067 0.287639 BFGS: 754 16:40:26 5.007072 0.285636 BFGS: 755 16:40:26 4.964376 0.283640 BFGS: 756 16:40:26 4.921979 0.281649 BFGS: 757 16:40:26 4.879881 0.279664 BFGS: 758 16:40:26 4.838080 0.277684 BFGS: 759 16:40:26 4.796576 0.275709 BFGS: 760 16:40:26 4.755367 0.273740 BFGS: 761 16:40:26 4.714453 0.271777 BFGS: 762 16:40:26 4.673834 0.269819 BFGS: 763 16:40:26 4.633507 0.267866 BFGS: 764 16:40:26 4.593473 0.265919 BFGS: 765 16:40:26 4.553731 0.263977 BFGS: 766 16:40:26 4.514280 0.262041 BFGS: 767 16:40:26 4.475119 0.260110 BFGS: 768 16:40:26 4.436247 0.258184 BFGS: 769 16:40:26 4.397663 0.256263 BFGS: 770 16:40:26 4.359368 0.254348 BFGS: 771 16:40:26 4.321359 0.252438 BFGS: 772 16:40:26 4.283636 0.250533 BFGS: 773 16:40:26 4.246198 0.248634 BFGS: 774 16:40:26 4.209046 0.246740 BFGS: 775 16:40:26 4.172176 0.244851 BFGS: 776 16:40:26 4.135590 0.242967 BFGS: 777 16:40:26 4.099286 0.241088 BFGS: 778 16:40:26 4.063263 0.239214 BFGS: 779 16:40:26 4.027522 0.237346 BFGS: 780 16:40:26 3.992059 0.235482 BFGS: 781 16:40:26 3.956877 0.233624 BFGS: 782 16:40:26 3.921972 0.231771 BFGS: 783 16:40:26 3.887345 0.229922 BFGS: 784 16:40:26 3.852995 0.228079 BFGS: 785 16:40:26 3.818921 0.226241 BFGS: 786 16:40:26 3.785123 0.224408 BFGS: 787 16:40:26 3.751599 0.222579 BFGS: 788 16:40:26 3.718349 0.220756 BFGS: 789 16:40:26 3.685372 0.218938 BFGS: 790 16:40:26 3.652667 0.217124 BFGS: 791 16:40:26 3.620197 0.215875 BFGS: 792 16:40:26 3.587904 0.214707 BFGS: 793 16:40:26 3.555785 0.213542 BFGS: 794 16:40:26 3.523841 0.212381 BFGS: 795 16:40:26 3.492071 0.211222 BFGS: 796 16:40:26 3.460474 0.210067 BFGS: 797 16:40:26 3.429050 0.208914 BFGS: 798 16:40:26 3.397800 0.207765 BFGS: 799 16:40:26 3.366721 0.206619 BFGS: 800 16:40:26 3.335814 0.205476 BFGS: 801 16:40:26 3.305078 0.204336 BFGS: 802 16:40:26 3.274513 0.203199 BFGS: 803 16:40:26 3.244118 0.202065 BFGS: 804 16:40:26 3.213893 0.200934 BFGS: 805 16:40:26 3.183838 0.199806 BFGS: 806 16:40:26 3.153952 0.198681 BFGS: 807 16:40:26 3.124234 0.197559 BFGS: 808 16:40:26 3.094684 0.196440 BFGS: 809 16:40:26 3.065301 0.195324 BFGS: 810 16:40:26 3.036086 0.194211 BFGS: 811 16:40:27 3.007038 0.193101 BFGS: 812 16:40:27 2.978156 0.191994 BFGS: 813 16:40:27 2.949440 0.190890 BFGS: 814 16:40:27 2.920889 0.189788 BFGS: 815 16:40:27 2.892503 0.188690 BFGS: 816 16:40:27 2.864282 0.187595 BFGS: 817 16:40:27 2.836225 0.186502 BFGS: 818 16:40:27 2.808331 0.185412 BFGS: 819 16:40:27 2.780601 0.184325 BFGS: 820 16:40:27 2.753033 0.183241 BFGS: 821 16:40:27 2.725628 0.182160 BFGS: 822 16:40:27 2.698385 0.181082 BFGS: 823 16:40:27 2.671303 0.180007 BFGS: 824 16:40:27 2.644383 0.178934 BFGS: 825 16:40:27 2.617623 0.177864 BFGS: 826 16:40:27 2.591023 0.176797 BFGS: 827 16:40:27 2.564584 0.175733 BFGS: 828 16:40:27 2.538303 0.174671 BFGS: 829 16:40:27 2.512182 0.173613 BFGS: 830 16:40:27 2.486219 0.172557 BFGS: 831 16:40:27 2.460415 0.171504 BFGS: 832 16:40:27 2.434768 0.170453 BFGS: 833 16:40:27 2.409279 0.169406 BFGS: 834 16:40:27 2.383946 0.168361 BFGS: 835 16:40:27 2.358770 0.167318 BFGS: 836 16:40:27 2.333751 0.166279 BFGS: 837 16:40:27 2.308887 0.165242 BFGS: 838 16:40:27 2.284178 0.164208 BFGS: 839 16:40:27 2.259624 0.163176 BFGS: 840 16:40:27 2.235225 0.162147 BFGS: 841 16:40:27 2.210980 0.161121 BFGS: 842 16:40:27 2.186888 0.160098 BFGS: 843 16:40:27 2.162950 0.159077 BFGS: 844 16:40:27 2.139165 0.158059 BFGS: 845 16:40:27 2.115533 0.157043 BFGS: 846 16:40:27 2.092052 0.156030 BFGS: 847 16:40:27 2.068724 0.155019 BFGS: 848 16:40:27 2.045546 0.154012 BFGS: 849 16:40:27 2.022520 0.153006 BFGS: 850 16:40:27 1.999644 0.152004 BFGS: 851 16:40:27 1.976919 0.151004 BFGS: 852 16:40:27 1.954343 0.150006 BFGS: 853 16:40:27 1.931917 0.149011 BFGS: 854 16:40:27 1.909639 0.148019 BFGS: 855 16:40:27 1.887511 0.147029 BFGS: 856 16:40:27 1.865531 0.146041 BFGS: 857 16:40:27 1.843698 0.145056 BFGS: 858 16:40:27 1.822014 0.144074 BFGS: 859 16:40:27 1.800476 0.143094 BFGS: 860 16:40:27 1.779085 0.142117 BFGS: 861 16:40:27 1.757841 0.141142 BFGS: 862 16:40:27 1.736743 0.140169 BFGS: 863 16:40:27 1.715790 0.139200 BFGS: 864 16:40:27 1.694983 0.138232 BFGS: 865 16:40:27 1.674320 0.137267 BFGS: 866 16:40:27 1.653802 0.136304 BFGS: 867 16:40:27 1.633429 0.135344 BFGS: 868 16:40:27 1.613199 0.134386 BFGS: 869 16:40:27 1.593113 0.133431 BFGS: 870 16:40:27 1.573169 0.132478 BFGS: 871 16:40:27 1.553369 0.131528 BFGS: 872 16:40:27 1.533711 0.130579 BFGS: 873 16:40:27 1.514195 0.129634 BFGS: 874 16:40:27 1.494821 0.128690 BFGS: 875 16:40:28 1.475588 0.127749 BFGS: 876 16:40:28 1.456496 0.126811 BFGS: 877 16:40:28 1.437545 0.125874 BFGS: 878 16:40:28 1.418734 0.124940 BFGS: 879 16:40:28 1.400062 0.124009 BFGS: 880 16:40:28 1.381531 0.123079 BFGS: 881 16:40:28 1.363138 0.122152 BFGS: 882 16:40:28 1.344885 0.121228 BFGS: 883 16:40:28 1.326770 0.120305 BFGS: 884 16:40:28 1.308793 0.119385 BFGS: 885 16:40:28 1.290954 0.118468 BFGS: 886 16:40:28 1.273253 0.117552 BFGS: 887 16:40:28 1.255689 0.116639 BFGS: 888 16:40:28 1.238261 0.115728 BFGS: 889 16:40:28 1.220970 0.114819 BFGS: 890 16:40:28 1.203815 0.113913 BFGS: 891 16:40:28 1.186796 0.113008 BFGS: 892 16:40:28 1.169912 0.112107 BFGS: 893 16:40:28 1.153164 0.111207 BFGS: 894 16:40:28 1.136550 0.110309 BFGS: 895 16:40:28 1.120071 0.109414 BFGS: 896 16:40:28 1.103726 0.108521 BFGS: 897 16:40:28 1.087515 0.107630 BFGS: 898 16:40:28 1.071437 0.106741 BFGS: 899 16:40:28 1.055492 0.105855 BFGS: 900 16:40:28 1.039680 0.104970 BFGS: 901 16:40:28 1.024001 0.104088 BFGS: 902 16:40:28 1.008454 0.103208 BFGS: 903 16:40:28 0.993038 0.102331 BFGS: 904 16:40:28 0.977754 0.101455 BFGS: 905 16:40:28 0.962602 0.100581 BFGS: 906 16:40:28 0.947580 0.099710 BFGS: 907 16:40:28 0.932689 0.098841 BFGS: 908 16:40:28 0.917928 0.097973 BFGS: 909 16:40:28 0.903296 0.097108 BFGS: 910 16:40:28 0.888795 0.096246 BFGS: 911 16:40:28 0.874423 0.095385 BFGS: 912 16:40:28 0.860179 0.094526 BFGS: 913 16:40:28 0.846065 0.093669 BFGS: 914 16:40:28 0.832078 0.092815 BFGS: 915 16:40:28 0.818220 0.091962 BFGS: 916 16:40:28 0.804490 0.091112 BFGS: 917 16:40:28 0.790886 0.090264 BFGS: 918 16:40:28 0.777410 0.089417 BFGS: 919 16:40:28 0.764061 0.088573 BFGS: 920 16:40:28 0.750838 0.087731 BFGS: 921 16:40:28 0.737742 0.086891 BFGS: 922 16:40:28 0.724771 0.086052 BFGS: 923 16:40:28 0.711926 0.085216 BFGS: 924 16:40:28 0.699206 0.084382 BFGS: 925 16:40:28 0.686611 0.083550 BFGS: 926 16:40:28 0.674141 0.082720 BFGS: 927 16:40:28 0.661795 0.081892 BFGS: 928 16:40:28 0.649573 0.081066 BFGS: 929 16:40:28 0.637475 0.080242 BFGS: 930 16:40:28 0.625501 0.079420 BFGS: 931 16:40:28 0.613649 0.078599 BFGS: 932 16:40:28 0.601921 0.077781 BFGS: 933 16:40:28 0.590315 0.076965 BFGS: 934 16:40:28 0.578831 0.076151 BFGS: 935 16:40:28 0.567469 0.075338 BFGS: 936 16:40:28 0.556229 0.074528 BFGS: 937 16:40:28 0.545111 0.073719 BFGS: 938 16:40:28 0.534113 0.072913 BFGS: 939 16:40:28 0.523237 0.072108 BFGS: 940 16:40:29 0.512481 0.071305 BFGS: 941 16:40:29 0.501845 0.070505 BFGS: 942 16:40:29 0.491329 0.069706 BFGS: 943 16:40:29 0.480933 0.068909 BFGS: 944 16:40:29 0.470657 0.068114 BFGS: 945 16:40:29 0.460499 0.067320 BFGS: 946 16:40:29 0.450460 0.066529 BFGS: 947 16:40:29 0.440540 0.065740 BFGS: 948 16:40:29 0.430738 0.064952 BFGS: 949 16:40:29 0.421055 0.064166 BFGS: 950 16:40:29 0.411488 0.063382 BFGS: 951 16:40:29 0.402040 0.062600 BFGS: 952 16:40:29 0.392708 0.061820 BFGS: 953 16:40:29 0.383494 0.061042 BFGS: 954 16:40:29 0.374396 0.060265 BFGS: 955 16:40:29 0.365414 0.059490 BFGS: 956 16:40:29 0.356548 0.058717 BFGS: 957 16:40:29 0.347799 0.057946 BFGS: 958 16:40:29 0.339164 0.057177 BFGS: 959 16:40:29 0.330645 0.056410 BFGS: 960 16:40:29 0.322241 0.055644 BFGS: 961 16:40:29 0.313952 0.054880 BFGS: 962 16:40:29 0.305777 0.054118 BFGS: 963 16:40:29 0.297716 0.053358 BFGS: 964 16:40:29 0.289770 0.052599 BFGS: 965 16:40:29 0.281937 0.051842 BFGS: 966 16:40:29 0.274217 0.051087 BFGS: 967 16:40:29 0.266610 0.050334 BFGS: 968 16:40:29 0.259116 0.049583 BFGS: 969 16:40:29 0.251735 0.048833 BFGS: 970 16:40:29 0.244466 0.048085 BFGS: 971 16:40:29 0.237310 0.047339 BFGS: 972 16:40:29 0.230265 0.046594 BFGS: 973 16:40:29 0.223331 0.045851 BFGS: 974 16:40:29 0.216509 0.045110 BFGS: 975 16:40:29 0.209798 0.044371 BFGS: 976 16:40:29 0.203198 0.043633 BFGS: 977 16:40:29 0.196708 0.042897 BFGS: 978 16:40:29 0.190328 0.042163 BFGS: 979 16:40:29 0.184059 0.041431 BFGS: 980 16:40:29 0.177899 0.040700 BFGS: 981 16:40:29 0.171849 0.039971 BFGS: 982 16:40:29 0.165908 0.039243 BFGS: 983 16:40:29 0.160076 0.038517 BFGS: 984 16:40:29 0.154352 0.037793 BFGS: 985 16:40:29 0.148738 0.037071 BFGS: 986 16:40:29 0.143231 0.036350 BFGS: 987 16:40:29 0.137832 0.035631 BFGS: 988 16:40:29 0.132542 0.034913 BFGS: 989 16:40:29 0.127358 0.034197 BFGS: 990 16:40:29 0.122282 0.033483 BFGS: 991 16:40:29 0.117313 0.032771 BFGS: 992 16:40:29 0.112451 0.032060 BFGS: 993 16:40:29 0.107695 0.031350 BFGS: 994 16:40:29 0.103046 0.030642 BFGS: 995 16:40:29 0.098503 0.029936 BFGS: 996 16:40:29 0.094065 0.029232 BFGS: 997 16:40:29 0.089733 0.028529 BFGS: 998 16:40:29 0.085506 0.027828 BFGS: 999 16:40:29 0.081384 0.027128 BFGS: 1000 16:40:29 0.077368 0.026430 BFGS: 1001 16:40:29 0.073455 0.025733 BFGS: 1002 16:40:29 0.069648 0.025038 BFGS: 1003 16:40:29 0.065944 0.024345 BFGS: 1004 16:40:29 0.062344 0.023653 BFGS: 1005 16:40:29 0.058848 0.022963 BFGS: 1006 16:40:29 0.055455 0.022274 BFGS: 1007 16:40:29 0.052165 0.021587 BFGS: 1008 16:40:30 0.048979 0.020901 BFGS: 1009 16:40:30 0.045895 0.020217 BFGS: 1010 16:40:30 0.042914 0.019535 BFGS: 1011 16:40:30 0.040034 0.018854 BFGS: 1012 16:40:30 0.037257 0.018175 BFGS: 1013 16:40:30 0.034582 0.017497 BFGS: 1014 16:40:30 0.032008 0.016820 BFGS: 1015 16:40:30 0.029536 0.016145 BFGS: 1016 16:40:30 0.027164 0.015472 BFGS: 1017 16:40:30 0.024894 0.014800 BFGS: 1018 16:40:30 0.022724 0.014130 BFGS: 1019 16:40:30 0.020655 0.013461 BFGS: 1020 16:40:30 0.018686 0.012794 BFGS: 1021 16:40:30 0.016817 0.012128 BFGS: 1022 16:40:30 0.015047 0.011464 BFGS: 1023 16:40:30 0.013377 0.010801 BFGS: 1024 16:40:30 0.011807 0.010139 BFGS: 1025 16:40:30 0.010335 0.009480 BFGS: 1026 16:40:30 0.008963 0.008821 BFGS: 1027 16:40:30 0.007689 0.008164 BFGS: 1028 16:40:30 0.006514 0.007509 BFGS: 1029 16:40:30 0.005436 0.006855 BFGS: 1030 16:40:30 0.004457 0.006202 BFGS: 1031 16:40:30 0.003576 0.005551 BFGS: 1032 16:40:30 0.002792 0.004901 BFGS: 1033 16:40:30 0.002105 0.004253 BFGS: 1034 16:40:30 0.001516 0.003606 BFGS: 1035 16:40:30 0.001023 0.002961 BFGS: 1036 16:40:30 0.000627 0.002317 BFGS: 1037 16:40:30 0.000328 0.001674 BFGS: 1038 16:40:30 0.000125 0.001033 BFGS: 1039 16:40:30 0.000018 0.000393 BFGS: 1040 16:40:30 0.000000 0.000001 BFGS: 1041 16:40:30 -0.000000 0.000000 Minimization converged after 1041 steps. Maximum force component: 4.213396624981522e-13 eV/Angstrom Maximum stress component: 1.4308172087332398e-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([[28.28426356729033, -2.3671048629334746e-35, 0.0], [6.488263047157377e-36, 28.28426356729033, 0.0], [0.0, 0.0, 28.28426356729033]]) forces = [[-4.21339662e-13 -4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 -4.21339662e-13 4.21339662e-13] [-4.21339662e-13 4.21339662e-13 4.21339662e-13] [-4.21339662e-13 -4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 -4.21339662e-13 4.21339662e-13] [-4.21339662e-13 4.21339662e-13 4.21339662e-13] [ 4.21339662e-13 4.21339662e-13 4.21339662e-13] [-4.21339662e-13 -4.21339662e-13 4.21339662e-13] [-4.21339662e-13 4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 -4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 4.21339662e-13 4.21339662e-13] [-4.21339662e-13 -4.21339662e-13 4.21339662e-13] [-4.21339662e-13 4.21339662e-13 -4.21339662e-13] [ 4.21339662e-13 -4.21339662e-13 -4.21339662e-13]] stress = [-1.43081721e-12 -1.43081721e-12 -1.43081721e-12 0.00000000e+00 0.00000000e+00 5.97887669e-46] 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.