element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 1735.531410 118.8273 BFGS: 1 16:52:28 1717.865329 117.4018 BFGS: 2 16:52:28 1700.814351 116.0192 BFGS: 3 16:52:28 1684.174979 114.6637 BFGS: 4 16:52:28 1667.841830 113.3281 BFGS: 5 16:52:28 1651.760985 112.0101 BFGS: 6 16:52:28 1635.867982 110.7045 BFGS: 7 16:52:28 1620.131796 109.4316 BFGS: 8 16:52:28 1604.597845 108.1715 BFGS: 9 16:52:28 1589.258324 106.9233 BFGS: 10 16:52:28 1574.109252 105.6866 BFGS: 11 16:52:28 1559.138890 104.4607 BFGS: 12 16:52:28 1544.338227 103.2451 BFGS: 13 16:52:28 1529.705786 102.0409 BFGS: 14 16:52:28 1515.238234 100.8479 BFGS: 15 16:52:28 1500.932043 99.6658 BFGS: 16 16:52:28 1486.754837 98.4938 BFGS: 17 16:52:28 1472.701196 97.3373 BFGS: 18 16:52:28 1458.764582 96.1878 BFGS: 19 16:52:28 1444.923165 95.0439 BFGS: 20 16:52:28 1431.181104 93.9094 BFGS: 21 16:52:28 1417.539677 92.7833 BFGS: 22 16:52:28 1403.989514 91.6642 BFGS: 23 16:52:28 1390.489279 90.5559 BFGS: 24 16:52:28 1377.052119 89.4572 BFGS: 25 16:52:28 1363.786356 88.3716 BFGS: 26 16:52:28 1350.739497 87.3539 BFGS: 27 16:52:28 1337.930902 86.3711 BFGS: 28 16:52:28 1325.339198 85.4048 BFGS: 29 16:52:28 1312.959639 84.4535 BFGS: 30 16:52:28 1300.787526 83.5165 BFGS: 31 16:52:28 1288.791563 82.5896 BFGS: 32 16:52:28 1276.964392 81.6773 BFGS: 33 16:52:28 1265.295442 80.7754 BFGS: 34 16:52:28 1253.775238 79.8818 BFGS: 35 16:52:28 1242.400302 78.9965 BFGS: 36 16:52:28 1231.166659 78.1203 BFGS: 37 16:52:28 1220.057020 77.2511 BFGS: 38 16:52:28 1209.069903 76.3898 BFGS: 39 16:52:28 1198.203587 75.5370 BFGS: 40 16:52:28 1187.456572 74.6908 BFGS: 41 16:52:28 1176.827561 73.8512 BFGS: 42 16:52:28 1166.315154 73.0224 BFGS: 43 16:52:28 1155.917443 72.2032 BFGS: 44 16:52:29 1145.622079 71.3896 BFGS: 45 16:52:29 1135.428580 70.5824 BFGS: 46 16:52:29 1125.312026 69.7795 BFGS: 47 16:52:29 1115.336091 68.9922 BFGS: 48 16:52:29 1105.497890 68.2145 BFGS: 49 16:52:29 1095.793813 67.4536 BFGS: 50 16:52:29 1086.220129 66.7130 BFGS: 51 16:52:29 1076.747592 65.9892 BFGS: 52 16:52:29 1067.343527 65.2773 BFGS: 53 16:52:29 1057.997798 64.5846 BFGS: 54 16:52:29 1048.733707 63.8983 BFGS: 55 16:52:29 1039.537178 63.2198 BFGS: 56 16:52:29 1030.402375 62.5745 BFGS: 57 16:52:29 1021.331483 61.9306 BFGS: 58 16:52:29 1012.326506 61.2884 BFGS: 59 16:52:29 1003.389258 60.6494 BFGS: 60 16:52:29 994.520555 60.0165 BFGS: 61 16:52:29 985.720681 59.3857 BFGS: 62 16:52:29 976.990855 58.7623 BFGS: 63 16:52:29 968.321892 58.1507 BFGS: 64 16:52:29 959.719945 57.5461 BFGS: 65 16:52:29 951.190957 56.9448 BFGS: 66 16:52:29 942.762935 56.3487 BFGS: 67 16:52:29 934.434344 55.7579 BFGS: 68 16:52:29 926.203706 55.1721 BFGS: 69 16:52:29 918.068721 54.5913 BFGS: 70 16:52:29 910.025720 54.0153 BFGS: 71 16:52:29 902.073610 53.4439 BFGS: 72 16:52:29 894.211334 52.8773 BFGS: 73 16:52:29 886.437864 52.3152 BFGS: 74 16:52:29 878.751520 51.7596 BFGS: 75 16:52:29 871.128503 51.2082 BFGS: 76 16:52:29 863.565384 50.6601 BFGS: 77 16:52:29 856.083035 50.1169 BFGS: 78 16:52:29 848.680332 49.5784 BFGS: 79 16:52:29 841.356048 49.0444 BFGS: 80 16:52:29 834.119030 48.5159 BFGS: 81 16:52:29 826.967892 47.9925 BFGS: 82 16:52:29 819.901065 47.4742 BFGS: 83 16:52:29 812.917076 46.9609 BFGS: 84 16:52:29 806.014538 46.4551 BFGS: 85 16:52:29 799.192145 45.9617 BFGS: 86 16:52:29 792.448661 45.4723 BFGS: 87 16:52:29 785.782458 44.9905 BFGS: 88 16:52:29 779.190125 44.5129 BFGS: 89 16:52:29 772.660827 44.0388 BFGS: 90 16:52:29 766.188231 43.5694 BFGS: 91 16:52:29 759.774695 43.1049 BFGS: 92 16:52:29 753.422543 42.6443 BFGS: 93 16:52:29 747.127878 42.2149 BFGS: 94 16:52:29 740.882609 41.7868 BFGS: 95 16:52:29 734.687210 41.3601 BFGS: 96 16:52:29 728.542100 40.9395 BFGS: 97 16:52:29 722.444010 40.5412 BFGS: 98 16:52:29 716.461284 40.1483 BFGS: 99 16:52:29 710.590416 39.7607 BFGS: 100 16:52:29 704.826802 39.3800 BFGS: 101 16:52:29 699.158498 39.0066 BFGS: 102 16:52:29 693.572089 38.6371 BFGS: 103 16:52:29 688.064666 38.2711 BFGS: 104 16:52:29 682.634105 37.9087 BFGS: 105 16:52:29 677.278392 37.5497 BFGS: 106 16:52:29 671.995616 37.1940 BFGS: 107 16:52:29 666.783965 36.8415 BFGS: 108 16:52:29 661.641715 36.4922 BFGS: 109 16:52:29 656.567043 36.1481 BFGS: 110 16:52:29 651.550435 35.8096 BFGS: 111 16:52:29 646.581432 35.4733 BFGS: 112 16:52:29 641.659587 35.1392 BFGS: 113 16:52:29 636.784466 34.8072 BFGS: 114 16:52:29 631.955645 34.4774 BFGS: 115 16:52:29 627.172712 34.1496 BFGS: 116 16:52:29 622.435266 33.8239 BFGS: 117 16:52:29 617.742565 33.5023 BFGS: 118 16:52:29 613.087900 33.1833 BFGS: 119 16:52:29 608.469170 32.8788 BFGS: 120 16:52:29 603.887981 32.5782 BFGS: 121 16:52:29 599.345250 32.2795 BFGS: 122 16:52:29 594.840732 31.9826 BFGS: 123 16:52:29 590.372125 31.6874 BFGS: 124 16:52:29 585.939238 31.4001 BFGS: 125 16:52:29 581.542433 31.1374 BFGS: 126 16:52:29 577.186791 30.8792 BFGS: 127 16:52:29 572.868966 30.6227 BFGS: 128 16:52:29 568.588529 30.3679 BFGS: 129 16:52:29 564.342997 30.1147 BFGS: 130 16:52:29 560.132131 29.8630 BFGS: 131 16:52:29 555.955707 29.6129 BFGS: 132 16:52:29 551.813500 29.3643 BFGS: 133 16:52:29 547.705289 29.1172 BFGS: 134 16:52:29 543.630682 28.8716 BFGS: 135 16:52:29 539.585674 28.6273 BFGS: 136 16:52:29 535.569603 28.3844 BFGS: 137 16:52:29 531.582369 28.1427 BFGS: 138 16:52:29 527.622182 27.9023 BFGS: 139 16:52:29 523.686383 27.6630 BFGS: 140 16:52:29 519.775051 27.4248 BFGS: 141 16:52:29 515.888261 27.1878 BFGS: 142 16:52:29 512.026085 26.9519 BFGS: 143 16:52:29 508.188587 26.7171 BFGS: 144 16:52:29 504.375809 26.4834 BFGS: 145 16:52:29 500.586828 26.2512 BFGS: 146 16:52:29 496.820536 26.0223 BFGS: 147 16:52:29 493.077752 25.7944 BFGS: 148 16:52:29 489.358372 25.5676 BFGS: 149 16:52:29 485.659065 25.3417 BFGS: 150 16:52:29 481.977659 25.1168 BFGS: 151 16:52:29 478.313807 24.8927 BFGS: 152 16:52:29 474.667664 24.6745 BFGS: 153 16:52:29 471.040563 24.4630 BFGS: 154 16:52:29 467.434612 24.2525 BFGS: 155 16:52:29 463.849935 24.0501 BFGS: 156 16:52:29 460.286651 23.8546 BFGS: 157 16:52:29 456.744874 23.6597 BFGS: 158 16:52:30 453.224711 23.4657 BFGS: 159 16:52:30 449.728547 23.2725 BFGS: 160 16:52:30 446.264421 23.0806 BFGS: 161 16:52:30 442.830281 22.8901 BFGS: 162 16:52:30 439.425904 22.7008 BFGS: 163 16:52:30 436.051072 22.5128 BFGS: 164 16:52:30 432.707454 22.3261 BFGS: 165 16:52:30 429.395502 22.1447 BFGS: 166 16:52:30 426.111818 21.9676 BFGS: 167 16:52:30 422.854142 21.7916 BFGS: 168 16:52:30 419.622335 21.6166 BFGS: 169 16:52:30 416.417259 21.4427 BFGS: 170 16:52:30 413.239509 21.2699 BFGS: 171 16:52:30 410.088859 21.0981 BFGS: 172 16:52:30 406.965091 20.9275 BFGS: 173 16:52:30 403.867915 20.7580 BFGS: 174 16:52:30 400.795832 20.5895 BFGS: 175 16:52:30 397.748325 20.4219 BFGS: 176 16:52:30 394.725232 20.2554 BFGS: 177 16:52:30 391.726390 20.0899 BFGS: 178 16:52:30 388.751639 19.9253 BFGS: 179 16:52:30 385.800819 19.7618 BFGS: 180 16:52:30 382.873776 19.5992 BFGS: 181 16:52:30 379.970353 19.4375 BFGS: 182 16:52:30 377.090400 19.2768 BFGS: 183 16:52:30 374.233765 19.1170 BFGS: 184 16:52:30 371.400302 18.9582 BFGS: 185 16:52:30 368.589863 18.8003 BFGS: 186 16:52:30 365.802305 18.6433 BFGS: 187 16:52:30 363.037487 18.4872 BFGS: 188 16:52:30 360.295269 18.3320 BFGS: 189 16:52:30 357.575515 18.1777 BFGS: 190 16:52:30 354.878385 18.0243 BFGS: 191 16:52:30 352.203987 17.8719 BFGS: 192 16:52:30 349.552187 17.7203 BFGS: 193 16:52:30 346.922851 17.5697 BFGS: 194 16:52:30 344.315848 17.4199 BFGS: 195 16:52:30 341.731044 17.2710 BFGS: 196 16:52:30 339.168312 17.1230 BFGS: 197 16:52:30 336.627521 16.9759 BFGS: 198 16:52:30 334.108544 16.8296 BFGS: 199 16:52:30 331.611254 16.6843 BFGS: 200 16:52:30 329.135526 16.5397 BFGS: 201 16:52:30 326.681236 16.3960 BFGS: 202 16:52:30 324.248259 16.2532 BFGS: 203 16:52:30 321.836473 16.1112 BFGS: 204 16:52:30 319.445758 15.9700 BFGS: 205 16:52:30 317.075992 15.8297 BFGS: 206 16:52:30 314.727057 15.6901 BFGS: 207 16:52:30 312.398833 15.5514 BFGS: 208 16:52:30 310.091205 15.4135 BFGS: 209 16:52:30 307.804055 15.2764 BFGS: 210 16:52:30 305.537268 15.1401 BFGS: 211 16:52:30 303.290730 15.0046 BFGS: 212 16:52:30 301.064326 14.8698 BFGS: 213 16:52:30 298.857945 14.7359 BFGS: 214 16:52:30 296.671474 14.6027 BFGS: 215 16:52:30 294.504797 14.4706 BFGS: 216 16:52:30 292.357923 14.3425 BFGS: 217 16:52:30 290.231646 14.2165 BFGS: 218 16:52:30 288.125819 14.0912 BFGS: 219 16:52:30 286.040293 13.9667 BFGS: 220 16:52:30 283.974917 13.8431 BFGS: 221 16:52:30 281.929237 13.7201 BFGS: 222 16:52:30 279.902624 13.5979 BFGS: 223 16:52:30 277.894945 13.4764 BFGS: 224 16:52:30 275.906064 13.3557 BFGS: 225 16:52:30 273.935850 13.2359 BFGS: 226 16:52:30 271.984045 13.1212 BFGS: 227 16:52:30 270.051449 13.0073 BFGS: 228 16:52:30 268.137771 12.8941 BFGS: 229 16:52:30 266.241496 12.7816 BFGS: 230 16:52:30 264.362133 12.6699 BFGS: 231 16:52:30 262.499559 12.5588 BFGS: 232 16:52:30 260.653655 12.4491 BFGS: 233 16:52:30 258.824237 12.3443 BFGS: 234 16:52:30 257.012077 12.2402 BFGS: 235 16:52:30 255.216980 12.1367 BFGS: 236 16:52:30 253.438201 12.0339 BFGS: 237 16:52:30 251.675463 11.9318 BFGS: 238 16:52:30 249.928656 11.8327 BFGS: 239 16:52:30 248.197671 11.7346 BFGS: 240 16:52:30 246.482368 11.6377 BFGS: 241 16:52:30 244.782798 11.5422 BFGS: 242 16:52:30 243.099331 11.4474 BFGS: 243 16:52:30 241.431829 11.3530 BFGS: 244 16:52:30 239.780154 11.2593 BFGS: 245 16:52:30 238.144169 11.1661 BFGS: 246 16:52:30 236.523741 11.0734 BFGS: 247 16:52:30 234.918739 10.9813 BFGS: 248 16:52:30 233.329032 10.8897 BFGS: 249 16:52:30 231.754492 10.7987 BFGS: 250 16:52:30 230.194995 10.7081 BFGS: 251 16:52:30 228.650415 10.6181 BFGS: 252 16:52:30 227.120630 10.5286 BFGS: 253 16:52:30 225.605520 10.4397 BFGS: 254 16:52:30 224.104966 10.3512 BFGS: 255 16:52:30 222.618802 10.2639 BFGS: 256 16:52:30 221.146430 10.1772 BFGS: 257 16:52:30 219.687494 10.0916 BFGS: 258 16:52:30 218.240884 10.0065 BFGS: 259 16:52:30 216.806176 9.9232 BFGS: 260 16:52:30 215.382374 9.8406 BFGS: 261 16:52:30 213.969269 9.7583 BFGS: 262 16:52:30 212.566490 9.6772 BFGS: 263 16:52:30 211.172792 9.5969 BFGS: 264 16:52:30 209.787816 9.5173 BFGS: 265 16:52:30 208.411321 9.4381 BFGS: 266 16:52:30 207.043298 9.3591 BFGS: 267 16:52:30 205.683741 9.2805 BFGS: 268 16:52:30 204.332640 9.2023 BFGS: 269 16:52:30 202.989989 9.1243 BFGS: 270 16:52:30 201.655779 9.0467 BFGS: 271 16:52:30 200.330002 8.9695 BFGS: 272 16:52:30 199.012650 8.8925 BFGS: 273 16:52:30 197.703714 8.8159 BFGS: 274 16:52:30 196.403184 8.7396 BFGS: 275 16:52:30 195.111053 8.6765 BFGS: 276 16:52:30 193.827311 8.6177 BFGS: 277 16:52:30 192.551948 8.5589 BFGS: 278 16:52:30 191.284955 8.5004 BFGS: 279 16:52:30 190.026323 8.4420 BFGS: 280 16:52:30 188.776042 8.3837 BFGS: 281 16:52:30 187.539302 8.3258 BFGS: 282 16:52:30 186.316530 8.2683 BFGS: 283 16:52:31 185.107154 8.2113 BFGS: 284 16:52:31 183.909958 8.1546 BFGS: 285 16:52:31 182.723082 8.0982 BFGS: 286 16:52:31 181.546442 8.0422 BFGS: 287 16:52:31 180.379954 7.9864 BFGS: 288 16:52:31 179.223534 7.9310 BFGS: 289 16:52:31 178.077100 7.8760 BFGS: 290 16:52:31 176.940571 7.8212 BFGS: 291 16:52:31 175.813868 7.7667 BFGS: 292 16:52:31 174.696911 7.7126 BFGS: 293 16:52:31 173.589622 7.6587 BFGS: 294 16:52:31 172.491924 7.6052 BFGS: 295 16:52:31 171.403740 7.5520 BFGS: 296 16:52:31 170.324732 7.5023 BFGS: 297 16:52:31 169.253389 7.4566 BFGS: 298 16:52:31 168.188466 7.4121 BFGS: 299 16:52:31 167.129713 7.3679 BFGS: 300 16:52:31 166.077104 7.3238 BFGS: 301 16:52:31 165.030612 7.2800 BFGS: 302 16:52:31 163.990211 7.2364 BFGS: 303 16:52:31 162.955875 7.1930 BFGS: 304 16:52:31 161.927576 7.1498 BFGS: 305 16:52:31 160.905290 7.1068 BFGS: 306 16:52:31 159.888990 7.0640 BFGS: 307 16:52:31 158.878650 7.0214 BFGS: 308 16:52:31 157.874245 6.9790 BFGS: 309 16:52:31 156.875748 6.9368 BFGS: 310 16:52:31 155.883136 6.8948 BFGS: 311 16:52:31 154.896381 6.8530 BFGS: 312 16:52:31 153.915460 6.8114 BFGS: 313 16:52:31 152.940346 6.7700 BFGS: 314 16:52:31 151.971015 6.7287 BFGS: 315 16:52:31 151.007443 6.6877 BFGS: 316 16:52:31 150.049604 6.6468 BFGS: 317 16:52:31 149.097474 6.6062 BFGS: 318 16:52:31 148.151029 6.5657 BFGS: 319 16:52:31 147.210244 6.5254 BFGS: 320 16:52:31 146.275095 6.4853 BFGS: 321 16:52:31 145.345558 6.4454 BFGS: 322 16:52:31 144.421608 6.4056 BFGS: 323 16:52:31 143.503223 6.3661 BFGS: 324 16:52:31 142.590379 6.3267 BFGS: 325 16:52:31 141.683051 6.2875 BFGS: 326 16:52:31 140.781217 6.2485 BFGS: 327 16:52:31 139.884853 6.2096 BFGS: 328 16:52:31 138.993936 6.1709 BFGS: 329 16:52:31 138.108443 6.1324 BFGS: 330 16:52:31 137.228350 6.0941 BFGS: 331 16:52:31 136.353636 6.0560 BFGS: 332 16:52:31 135.484277 6.0180 BFGS: 333 16:52:31 134.620250 5.9802 BFGS: 334 16:52:31 133.761534 5.9425 BFGS: 335 16:52:31 132.908105 5.9051 BFGS: 336 16:52:31 132.059942 5.8677 BFGS: 337 16:52:31 131.217022 5.8306 BFGS: 338 16:52:31 130.379323 5.7936 BFGS: 339 16:52:31 129.546824 5.7568 BFGS: 340 16:52:31 128.719486 5.7221 BFGS: 341 16:52:31 127.897379 5.6912 BFGS: 342 16:52:31 127.080963 5.6604 BFGS: 343 16:52:31 126.270199 5.6297 BFGS: 344 16:52:31 125.465046 5.5992 BFGS: 345 16:52:31 124.665468 5.5689 BFGS: 346 16:52:31 123.871425 5.5387 BFGS: 347 16:52:31 123.082881 5.5087 BFGS: 348 16:52:31 122.299796 5.4788 BFGS: 349 16:52:31 121.522136 5.4491 BFGS: 350 16:52:31 120.749861 5.4195 BFGS: 351 16:52:31 119.982938 5.3900 BFGS: 352 16:52:31 119.221328 5.3607 BFGS: 353 16:52:31 118.464998 5.3316 BFGS: 354 16:52:31 117.713911 5.3026 BFGS: 355 16:52:31 116.968032 5.2737 BFGS: 356 16:52:31 116.227327 5.2450 BFGS: 357 16:52:31 115.491761 5.2164 BFGS: 358 16:52:31 114.761301 5.1880 BFGS: 359 16:52:31 114.035912 5.1597 BFGS: 360 16:52:31 113.315561 5.1315 BFGS: 361 16:52:31 112.600216 5.1034 BFGS: 362 16:52:31 111.889843 5.0755 BFGS: 363 16:52:31 111.184410 5.0478 BFGS: 364 16:52:31 110.483885 5.0201 BFGS: 365 16:52:31 109.788235 4.9926 BFGS: 366 16:52:31 109.097430 4.9653 BFGS: 367 16:52:31 108.411437 4.9380 BFGS: 368 16:52:31 107.730227 4.9109 BFGS: 369 16:52:31 107.053767 4.8839 BFGS: 370 16:52:31 106.382028 4.8571 BFGS: 371 16:52:31 105.714978 4.8304 BFGS: 372 16:52:31 105.052590 4.8038 BFGS: 373 16:52:31 104.394831 4.7773 BFGS: 374 16:52:31 103.741674 4.7509 BFGS: 375 16:52:31 103.093089 4.7247 BFGS: 376 16:52:31 102.449047 4.6986 BFGS: 377 16:52:31 101.809519 4.6726 BFGS: 378 16:52:31 101.174461 4.6468 BFGS: 379 16:52:31 100.543611 4.6210 BFGS: 380 16:52:31 99.916666 4.5954 BFGS: 381 16:52:31 99.293409 4.5699 BFGS: 382 16:52:31 98.673284 4.5444 BFGS: 383 16:52:31 98.056238 4.5191 BFGS: 384 16:52:31 97.442183 4.4939 BFGS: 385 16:52:31 96.831057 4.4688 BFGS: 386 16:52:31 96.222850 4.4437 BFGS: 387 16:52:31 95.617554 4.4188 BFGS: 388 16:52:31 95.015161 4.3939 BFGS: 389 16:52:31 94.415661 4.3692 BFGS: 390 16:52:31 93.819046 4.3445 BFGS: 391 16:52:31 93.225308 4.3200 BFGS: 392 16:52:31 92.634438 4.2955 BFGS: 393 16:52:31 92.046428 4.2711 BFGS: 394 16:52:31 91.461269 4.2468 BFGS: 395 16:52:31 90.878953 4.2226 BFGS: 396 16:52:31 90.299472 4.1985 BFGS: 397 16:52:31 89.722817 4.1745 BFGS: 398 16:52:31 89.148980 4.1506 BFGS: 399 16:52:31 88.577952 4.1268 BFGS: 400 16:52:31 88.009726 4.1030 BFGS: 401 16:52:31 87.444293 4.0794 BFGS: 402 16:52:31 86.881645 4.0558 BFGS: 403 16:52:31 86.321774 4.0323 BFGS: 404 16:52:31 85.764671 4.0089 BFGS: 405 16:52:31 85.210329 3.9856 BFGS: 406 16:52:31 84.658740 3.9624 BFGS: 407 16:52:31 84.109895 3.9393 BFGS: 408 16:52:31 83.563787 3.9163 BFGS: 409 16:52:31 83.020407 3.8933 BFGS: 410 16:52:31 82.479748 3.8704 BFGS: 411 16:52:31 81.941801 3.8476 BFGS: 412 16:52:31 81.406559 3.8249 BFGS: 413 16:52:31 80.874014 3.8023 BFGS: 414 16:52:31 80.344158 3.7798 BFGS: 415 16:52:31 79.816984 3.7573 BFGS: 416 16:52:31 79.292482 3.7350 BFGS: 417 16:52:31 78.770647 3.7127 BFGS: 418 16:52:31 78.251469 3.6905 BFGS: 419 16:52:31 77.734942 3.6684 BFGS: 420 16:52:31 77.221058 3.6463 BFGS: 421 16:52:31 76.709808 3.6244 BFGS: 422 16:52:31 76.201186 3.6025 BFGS: 423 16:52:31 75.695184 3.5807 BFGS: 424 16:52:31 75.191795 3.5590 BFGS: 425 16:52:31 74.691009 3.5373 BFGS: 426 16:52:31 74.192822 3.5158 BFGS: 427 16:52:31 73.697224 3.4943 BFGS: 428 16:52:31 73.204208 3.4729 BFGS: 429 16:52:31 72.713768 3.4516 BFGS: 430 16:52:32 72.225895 3.4303 BFGS: 431 16:52:32 71.740582 3.4092 BFGS: 432 16:52:32 71.257823 3.3881 BFGS: 433 16:52:32 70.777609 3.3671 BFGS: 434 16:52:32 70.299933 3.3461 BFGS: 435 16:52:32 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31.424016 1.5811 BFGS: 547 16:52:32 31.198314 1.5689 BFGS: 548 16:52:32 30.974547 1.5567 BFGS: 549 16:52:32 30.752709 1.5446 BFGS: 550 16:52:32 30.532789 1.5325 BFGS: 551 16:52:32 30.314782 1.5204 BFGS: 552 16:52:32 30.098679 1.5084 BFGS: 553 16:52:32 29.884471 1.4965 BFGS: 554 16:52:32 29.672152 1.4845 BFGS: 555 16:52:33 29.461714 1.4727 BFGS: 556 16:52:33 29.253148 1.4609 BFGS: 557 16:52:33 29.046448 1.4492 BFGS: 558 16:52:33 28.841605 1.4375 BFGS: 559 16:52:33 28.638612 1.4258 BFGS: 560 16:52:33 28.437461 1.4142 BFGS: 561 16:52:33 28.238146 1.4026 BFGS: 562 16:52:33 28.040658 1.3911 BFGS: 563 16:52:33 27.844989 1.3796 BFGS: 564 16:52:33 27.651134 1.3681 BFGS: 565 16:52:33 27.459083 1.3567 BFGS: 566 16:52:33 27.268830 1.3453 BFGS: 567 16:52:33 27.080368 1.3340 BFGS: 568 16:52:33 26.893689 1.3227 BFGS: 569 16:52:33 26.708786 1.3114 BFGS: 570 16:52:33 26.525597 1.3017 BFGS: 571 16:52:33 26.343946 1.2929 BFGS: 572 16:52:33 26.163811 1.2841 BFGS: 573 16:52:33 25.985174 1.2754 BFGS: 574 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0.9454 BFGS: 630 16:52:33 17.151518 0.9402 BFGS: 631 16:52:33 17.017446 0.9350 BFGS: 632 16:52:33 16.884052 0.9298 BFGS: 633 16:52:33 16.751336 0.9247 BFGS: 634 16:52:33 16.619294 0.9196 BFGS: 635 16:52:33 16.487926 0.9145 BFGS: 636 16:52:33 16.357229 0.9094 BFGS: 637 16:52:33 16.227201 0.9043 BFGS: 638 16:52:33 16.097840 0.8992 BFGS: 639 16:52:33 15.969146 0.8942 BFGS: 640 16:52:33 15.841115 0.8892 BFGS: 641 16:52:33 15.713746 0.8842 BFGS: 642 16:52:33 15.587037 0.8792 BFGS: 643 16:52:33 15.460986 0.8742 BFGS: 644 16:52:33 15.335592 0.8692 BFGS: 645 16:52:33 15.210852 0.8643 BFGS: 646 16:52:33 15.086764 0.8593 BFGS: 647 16:52:33 14.963328 0.8544 BFGS: 648 16:52:33 14.840541 0.8495 BFGS: 649 16:52:33 14.718401 0.8446 BFGS: 650 16:52:33 14.596906 0.8398 BFGS: 651 16:52:33 14.476055 0.8349 BFGS: 652 16:52:33 14.355845 0.8301 BFGS: 653 16:52:33 14.236276 0.8252 BFGS: 654 16:52:33 14.117344 0.8204 BFGS: 655 16:52:33 13.999049 0.8156 BFGS: 656 16:52:33 13.881389 0.8109 BFGS: 657 16:52:33 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4.188917 0.4221 BFGS: 771 16:52:34 4.133293 0.4197 BFGS: 772 16:52:34 4.078133 0.4173 BFGS: 773 16:52:34 4.023435 0.4149 BFGS: 774 16:52:34 3.969199 0.4125 BFGS: 775 16:52:34 3.915422 0.4101 BFGS: 776 16:52:34 3.862102 0.4077 BFGS: 777 16:52:34 3.809240 0.4053 BFGS: 778 16:52:34 3.756832 0.4029 BFGS: 779 16:52:34 3.704878 0.4006 BFGS: 780 16:52:34 3.653376 0.3982 BFGS: 781 16:52:34 3.602324 0.3959 BFGS: 782 16:52:34 3.551722 0.3935 BFGS: 783 16:52:34 3.501568 0.3912 BFGS: 784 16:52:34 3.451860 0.3889 BFGS: 785 16:52:34 3.402597 0.3865 BFGS: 786 16:52:34 3.353778 0.3842 BFGS: 787 16:52:34 3.305401 0.3819 BFGS: 788 16:52:34 3.257465 0.3796 BFGS: 789 16:52:34 3.209969 0.3773 BFGS: 790 16:52:34 3.162911 0.3750 BFGS: 791 16:52:34 3.116289 0.3727 BFGS: 792 16:52:34 3.070104 0.3704 BFGS: 793 16:52:34 3.024352 0.3681 BFGS: 794 16:52:34 2.979033 0.3659 BFGS: 795 16:52:34 2.934146 0.3636 BFGS: 796 16:52:34 2.889689 0.3613 BFGS: 797 16:52:34 2.845661 0.3591 BFGS: 798 16:52:34 2.802061 0.3568 BFGS: 799 16:52:34 2.758887 0.3546 BFGS: 800 16:52:34 2.716138 0.3523 BFGS: 801 16:52:34 2.673813 0.3501 BFGS: 802 16:52:34 2.631910 0.3479 BFGS: 803 16:52:34 2.590429 0.3457 BFGS: 804 16:52:34 2.549367 0.3434 BFGS: 805 16:52:34 2.508724 0.3412 BFGS: 806 16:52:34 2.468498 0.3390 BFGS: 807 16:52:34 2.428689 0.3368 BFGS: 808 16:52:34 2.389294 0.3346 BFGS: 809 16:52:34 2.350313 0.3324 BFGS: 810 16:52:34 2.311744 0.3302 BFGS: 811 16:52:34 2.273586 0.3281 BFGS: 812 16:52:34 2.235837 0.3259 BFGS: 813 16:52:34 2.198498 0.3237 BFGS: 814 16:52:34 2.161565 0.3216 BFGS: 815 16:52:34 2.125039 0.3194 BFGS: 816 16:52:34 2.088917 0.3173 BFGS: 817 16:52:34 2.053198 0.3151 BFGS: 818 16:52:34 2.017882 0.3130 BFGS: 819 16:52:34 1.982967 0.3108 BFGS: 820 16:52:34 1.948452 0.3087 BFGS: 821 16:52:34 1.914335 0.3066 BFGS: 822 16:52:34 1.880615 0.3044 BFGS: 823 16:52:34 1.847291 0.3023 BFGS: 824 16:52:34 1.814361 0.3002 BFGS: 825 16:52:34 1.781825 0.2981 BFGS: 826 16:52:34 1.749682 0.2960 BFGS: 827 16:52:34 1.717929 0.2939 BFGS: 828 16:52:34 1.686565 0.2918 BFGS: 829 16:52:34 1.655590 0.2897 BFGS: 830 16:52:34 1.625002 0.2876 BFGS: 831 16:52:34 1.594800 0.2856 BFGS: 832 16:52:34 1.564982 0.2835 BFGS: 833 16:52:34 1.535547 0.2814 BFGS: 834 16:52:34 1.506495 0.2794 BFGS: 835 16:52:34 1.477822 0.2773 BFGS: 836 16:52:34 1.449530 0.2753 BFGS: 837 16:52:34 1.421615 0.2732 BFGS: 838 16:52:34 1.394077 0.2712 BFGS: 839 16:52:34 1.366914 0.2691 BFGS: 840 16:52:34 1.340126 0.2671 BFGS: 841 16:52:34 1.313710 0.2651 BFGS: 842 16:52:34 1.287666 0.2630 BFGS: 843 16:52:34 1.261992 0.2610 BFGS: 844 16:52:34 1.236687 0.2590 BFGS: 845 16:52:34 1.211750 0.2570 BFGS: 846 16:52:34 1.187178 0.2550 BFGS: 847 16:52:34 1.162972 0.2530 BFGS: 848 16:52:34 1.139129 0.2510 BFGS: 849 16:52:35 1.115648 0.2490 BFGS: 850 16:52:35 1.092528 0.2470 BFGS: 851 16:52:35 1.069768 0.2450 BFGS: 852 16:52:35 1.047366 0.2431 BFGS: 853 16:52:35 1.025321 0.2411 BFGS: 854 16:52:35 1.003631 0.2391 BFGS: 855 16:52:35 0.982295 0.2371 BFGS: 856 16:52:35 0.961311 0.2352 BFGS: 857 16:52:35 0.940679 0.2332 BFGS: 858 16:52:35 0.920397 0.2313 BFGS: 859 16:52:35 0.900463 0.2293 BFGS: 860 16:52:35 0.880877 0.2274 BFGS: 861 16:52:35 0.861636 0.2255 BFGS: 862 16:52:35 0.842739 0.2235 BFGS: 863 16:52:35 0.824185 0.2216 BFGS: 864 16:52:35 0.805973 0.2197 BFGS: 865 16:52:35 0.788100 0.2178 BFGS: 866 16:52:35 0.770566 0.2159 BFGS: 867 16:52:35 0.753370 0.2140 BFGS: 868 16:52:35 0.736508 0.2121 BFGS: 869 16:52:35 0.719982 0.2102 BFGS: 870 16:52:35 0.703787 0.2083 BFGS: 871 16:52:35 0.687924 0.2064 BFGS: 872 16:52:35 0.672391 0.2045 BFGS: 873 16:52:35 0.657186 0.2026 BFGS: 874 16:52:35 0.642308 0.2007 BFGS: 875 16:52:35 0.627755 0.1989 BFGS: 876 16:52:35 0.613526 0.1970 BFGS: 877 16:52:35 0.599619 0.1951 BFGS: 878 16:52:35 0.586033 0.1933 BFGS: 879 16:52:35 0.572765 0.1914 BFGS: 880 16:52:35 0.559816 0.1896 BFGS: 881 16:52:35 0.547182 0.1877 BFGS: 882 16:52:35 0.534863 0.1859 BFGS: 883 16:52:35 0.522857 0.1841 BFGS: 884 16:52:35 0.511161 0.1822 BFGS: 885 16:52:35 0.499776 0.1804 BFGS: 886 16:52:35 0.488698 0.1786 BFGS: 887 16:52:35 0.477927 0.1768 BFGS: 888 16:52:35 0.467460 0.1750 BFGS: 889 16:52:35 0.457296 0.1731 BFGS: 890 16:52:35 0.447433 0.1713 BFGS: 891 16:52:35 0.437870 0.1695 BFGS: 892 16:52:35 0.428605 0.1678 BFGS: 893 16:52:35 0.419632 0.1660 BFGS: 894 16:52:35 0.410933 0.1642 BFGS: 895 16:52:35 0.402502 0.1624 BFGS: 896 16:52:35 0.394265 0.1606 BFGS: 897 16:52:35 0.386187 0.1588 BFGS: 898 16:52:35 0.378261 0.1571 BFGS: 899 16:52:35 0.370442 0.1553 BFGS: 900 16:52:35 0.362711 0.1536 BFGS: 901 16:52:35 0.355067 0.1518 BFGS: 902 16:52:35 0.347510 0.1501 BFGS: 903 16:52:35 0.340040 0.1483 BFGS: 904 16:52:35 0.332657 0.1466 BFGS: 905 16:52:35 0.325361 0.1448 BFGS: 906 16:52:35 0.318151 0.1431 BFGS: 907 16:52:35 0.311027 0.1414 BFGS: 908 16:52:35 0.303989 0.1396 BFGS: 909 16:52:35 0.297036 0.1379 BFGS: 910 16:52:35 0.290169 0.1362 BFGS: 911 16:52:35 0.283388 0.1345 BFGS: 912 16:52:35 0.276692 0.1328 BFGS: 913 16:52:35 0.270080 0.1311 BFGS: 914 16:52:35 0.263554 0.1294 BFGS: 915 16:52:35 0.257112 0.1277 BFGS: 916 16:52:35 0.250754 0.1260 BFGS: 917 16:52:35 0.244481 0.1243 BFGS: 918 16:52:35 0.238291 0.1226 BFGS: 919 16:52:35 0.232185 0.1209 BFGS: 920 16:52:35 0.226163 0.1192 BFGS: 921 16:52:35 0.220225 0.1176 BFGS: 922 16:52:35 0.214369 0.1159 BFGS: 923 16:52:35 0.208597 0.1142 BFGS: 924 16:52:35 0.202907 0.1126 BFGS: 925 16:52:35 0.197301 0.1109 BFGS: 926 16:52:35 0.191776 0.1093 BFGS: 927 16:52:35 0.186334 0.1076 BFGS: 928 16:52:35 0.180975 0.1060 BFGS: 929 16:52:35 0.175697 0.1043 BFGS: 930 16:52:35 0.170501 0.1027 BFGS: 931 16:52:35 0.165386 0.1010 BFGS: 932 16:52:35 0.160353 0.0994 BFGS: 933 16:52:35 0.155401 0.0978 BFGS: 934 16:52:35 0.150530 0.0962 BFGS: 935 16:52:35 0.145741 0.0945 BFGS: 936 16:52:35 0.141031 0.0929 BFGS: 937 16:52:35 0.136403 0.0913 BFGS: 938 16:52:35 0.131855 0.0897 BFGS: 939 16:52:35 0.127387 0.0881 BFGS: 940 16:52:35 0.122999 0.0865 BFGS: 941 16:52:35 0.118690 0.0849 BFGS: 942 16:52:35 0.114462 0.0833 BFGS: 943 16:52:35 0.110313 0.0817 BFGS: 944 16:52:35 0.106244 0.0801 BFGS: 945 16:52:35 0.102253 0.0785 BFGS: 946 16:52:35 0.098342 0.0770 BFGS: 947 16:52:35 0.094510 0.0754 BFGS: 948 16:52:35 0.090756 0.0738 BFGS: 949 16:52:35 0.087081 0.0722 BFGS: 950 16:52:35 0.083484 0.0707 BFGS: 951 16:52:35 0.079965 0.0691 BFGS: 952 16:52:35 0.076525 0.0676 BFGS: 953 16:52:35 0.073162 0.0660 BFGS: 954 16:52:35 0.069877 0.0644 BFGS: 955 16:52:35 0.066670 0.0629 BFGS: 956 16:52:35 0.063540 0.0614 BFGS: 957 16:52:35 0.060488 0.0598 BFGS: 958 16:52:35 0.057512 0.0583 BFGS: 959 16:52:35 0.054614 0.0567 BFGS: 960 16:52:35 0.051792 0.0552 BFGS: 961 16:52:35 0.049047 0.0537 BFGS: 962 16:52:35 0.046378 0.0522 BFGS: 963 16:52:35 0.043786 0.0506 BFGS: 964 16:52:35 0.041270 0.0491 BFGS: 965 16:52:35 0.038830 0.0476 BFGS: 966 16:52:35 0.036466 0.0461 BFGS: 967 16:52:35 0.034177 0.0446 BFGS: 968 16:52:35 0.031965 0.0431 BFGS: 969 16:52:35 0.029827 0.0416 BFGS: 970 16:52:35 0.027765 0.0401 BFGS: 971 16:52:35 0.025778 0.0386 BFGS: 972 16:52:35 0.023866 0.0371 BFGS: 973 16:52:35 0.022029 0.0356 BFGS: 974 16:52:35 0.020267 0.0342 BFGS: 975 16:52:35 0.018579 0.0327 BFGS: 976 16:52:35 0.016965 0.0312 BFGS: 977 16:52:35 0.015426 0.0297 BFGS: 978 16:52:35 0.013961 0.0283 BFGS: 979 16:52:35 0.012570 0.0268 BFGS: 980 16:52:35 0.011253 0.0253 BFGS: 981 16:52:35 0.010009 0.0239 BFGS: 982 16:52:35 0.008839 0.0224 BFGS: 983 16:52:35 0.007743 0.0210 BFGS: 984 16:52:35 0.006719 0.0195 BFGS: 985 16:52:35 0.005769 0.0181 BFGS: 986 16:52:35 0.004892 0.0166 BFGS: 987 16:52:35 0.004088 0.0152 BFGS: 988 16:52:35 0.003356 0.0137 BFGS: 989 16:52:35 0.002697 0.0123 BFGS: 990 16:52:35 0.002110 0.0109 BFGS: 991 16:52:35 0.001596 0.0094 BFGS: 992 16:52:35 0.001153 0.0080 BFGS: 993 16:52:35 0.000783 0.0066 BFGS: 994 16:52:35 0.000485 0.0052 BFGS: 995 16:52:35 0.000258 0.0038 BFGS: 996 16:52:35 0.000103 0.0024 BFGS: 997 16:52:35 0.000020 0.0009 BFGS: 998 16:52:35 0.000002 0.0002 BFGS: 999 16:52:35 0.000000 0.0001 BFGS: 1000 16:52:36 0.000000 0.0000 BFGS: 1001 16:52:36 -0.000000 0.0000 Minimization converged after 1001 steps. Maximum force component: 1.1857088810293932e-13 eV/Angstrom Maximum stress component: 1.2623629059376078e-14 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 = [[0.00000000e+00 2.55235042e-01 0.00000000e+00] [8.84853373e-36 7.44764958e-01 7.49622674e-31] [0.00000000e+00 7.55235042e-01 5.00000000e-01] [9.22028381e-36 2.44764958e-01 5.00000000e-01] [5.00000000e-01 2.55235042e-01 5.00000000e-01] [5.00000000e-01 7.44764958e-01 5.00000000e-01] [5.00000000e-01 7.55235042e-01 0.00000000e+00] [5.00000000e-01 2.44764958e-01 4.04401706e-31] [2.44576735e-01 1.00000000e+00 2.92482969e-35] [7.55423265e-01 1.00000000e+00 0.00000000e+00] [2.44576735e-01 5.00000000e-01 5.00000000e-01] [7.55423265e-01 5.00000000e-01 5.00000000e-01] [7.44576735e-01 1.00000000e+00 5.00000000e-01] [2.55423265e-01 1.00000000e+00 5.00000000e-01] [7.44576735e-01 5.00000000e-01 0.00000000e+00] [2.55423265e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[21.550285068656667, -6.634052801315789e-51, 2.1033272503995143e-36], [-1.1543610545206147e-50, 37.282779563105365, 5.138579799563491e-15], [-8.440798272576856e-36, 2.6346740372328246e-15, 19.99453554308864]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.18570888e-13 3.65009340e-65 -1.15726256e-50] [ 1.18570888e-13 -3.65009340e-65 1.15726256e-50] [-1.18570888e-13 3.65009340e-65 -1.15726256e-50] [ 1.18570888e-13 -3.65009340e-65 1.15726256e-50] [-1.18570888e-13 3.65009340e-65 -1.15726256e-50] [ 1.18570888e-13 -3.65009340e-65 1.15726256e-50] [-1.18570888e-13 3.65009340e-65 -1.15726256e-50] [ 1.18570888e-13 -3.65009340e-65 1.15726256e-50]] stress = [-6.90095574e-18 -2.72937445e-45 -1.26236291e-14 5.60601745e-30 6.98387041e-39 -3.10146149e-54] energy per atom = -7.216449660063518e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0