element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:24 1148.346358 21.1313 BFGS: 1 15:39:25 1144.491278 21.0464 BFGS: 2 15:39:25 1140.821411 20.9666 BFGS: 3 15:39:25 1137.269567 20.8903 BFGS: 4 15:39:25 1133.801403 20.8157 BFGS: 5 15:39:26 1130.399571 20.7423 BFGS: 6 15:39:26 1127.051076 20.6700 BFGS: 7 15:39:26 1123.746892 20.5986 BFGS: 8 15:39:26 1120.480479 20.5278 BFGS: 9 15:39:26 1117.246862 20.4606 BFGS: 10 15:39:27 1114.040600 20.3956 BFGS: 11 15:39:27 1110.857923 20.3311 BFGS: 12 15:39:27 1107.696572 20.2670 BFGS: 13 15:39:28 1104.554708 20.2032 BFGS: 14 15:39:28 1101.430813 20.1399 BFGS: 15 15:39:28 1098.323420 20.0778 BFGS: 16 15:39:28 1095.231010 20.0161 BFGS: 17 15:39:28 1092.152548 19.9571 BFGS: 18 15:39:28 1089.088530 19.8998 BFGS: 19 15:39:29 1086.039215 19.8433 BFGS: 20 15:39:29 1083.003853 19.7887 BFGS: 21 15:39:29 1079.981500 19.7346 BFGS: 22 15:39:29 1076.971505 19.6806 BFGS: 23 15:39:29 1073.973447 19.6269 BFGS: 24 15:39:29 1070.986920 19.5734 BFGS: 25 15:39:30 1068.011527 19.5200 BFGS: 26 15:39:30 1065.046860 19.4669 BFGS: 27 15:39:30 1062.092497 19.4140 BFGS: 28 15:39:30 1059.147986 19.3613 BFGS: 29 15:39:30 1056.212821 19.3097 BFGS: 30 15:39:30 1053.286636 19.2588 BFGS: 31 15:39:31 1050.368537 19.2082 BFGS: 32 15:39:31 1047.456516 19.1577 BFGS: 33 15:39:31 1044.549480 19.1072 BFGS: 34 15:39:31 1041.646610 19.0567 BFGS: 35 15:39:31 1038.747057 19.0063 BFGS: 36 15:39:31 1035.849940 18.9560 BFGS: 37 15:39:32 1032.954356 18.9058 BFGS: 38 15:39:32 1030.059399 18.8556 BFGS: 39 15:39:32 1027.164193 18.8054 BFGS: 40 15:39:32 1024.267934 18.7553 BFGS: 41 15:39:32 1021.369942 18.7053 BFGS: 42 15:39:32 1018.469709 18.6552 BFGS: 43 15:39:32 1015.566957 18.6052 BFGS: 44 15:39:32 1012.661661 18.5552 BFGS: 45 15:39:32 1009.754064 18.5052 BFGS: 46 15:39:32 1006.844631 18.4552 BFGS: 47 15:39:33 1003.933926 18.4052 BFGS: 48 15:39:33 1001.022798 18.3553 BFGS: 49 15:39:33 998.110362 18.3054 BFGS: 50 15:39:33 995.196181 18.2555 BFGS: 51 15:39:33 992.278865 18.2056 BFGS: 52 15:39:33 989.354203 18.1556 BFGS: 53 15:39:33 986.415053 18.1054 BFGS: 54 15:39:33 983.451901 18.0549 BFGS: 55 15:39:33 980.471581 18.0043 BFGS: 56 15:39:33 977.484483 17.9538 BFGS: 57 15:39:33 974.486989 17.9042 BFGS: 58 15:39:33 971.473648 17.8563 BFGS: 59 15:39:33 968.437028 17.8084 BFGS: 60 15:39:33 965.367622 17.7607 BFGS: 61 15:39:33 962.253372 17.7129 BFGS: 62 15:39:33 959.080421 17.6649 BFGS: 63 15:39:33 955.835226 17.6165 BFGS: 64 15:39:33 952.507390 17.5675 BFGS: 65 15:39:34 949.091082 17.5177 BFGS: 66 15:39:34 945.583881 17.4671 BFGS: 67 15:39:34 941.984622 17.4154 BFGS: 68 15:39:34 938.292085 17.3629 BFGS: 69 15:39:34 934.508688 17.3115 BFGS: 70 15:39:34 930.638653 17.2594 BFGS: 71 15:39:34 926.681018 17.2065 BFGS: 72 15:39:34 922.633474 17.1554 BFGS: 73 15:39:34 918.493675 17.1070 BFGS: 74 15:39:34 914.260830 17.0596 BFGS: 75 15:39:34 909.925971 17.0176 BFGS: 76 15:39:34 905.480074 16.9820 BFGS: 77 15:39:34 900.908199 16.9472 BFGS: 78 15:39:34 896.103803 16.9147 BFGS: 79 15:39:34 891.153342 16.8822 BFGS: 80 15:39:34 886.249169 16.8475 BFGS: 81 15:39:34 881.560699 16.8093 BFGS: 82 15:39:34 877.136644 16.7682 BFGS: 83 15:39:34 873.034928 16.7239 BFGS: 84 15:39:34 869.209020 16.6771 BFGS: 85 15:39:34 865.649964 16.6298 BFGS: 86 15:39:34 862.379929 16.5828 BFGS: 87 15:39:34 859.318936 16.5361 BFGS: 88 15:39:34 856.413550 16.4897 BFGS: 89 15:39:34 853.627147 16.4437 BFGS: 90 15:39:34 850.933878 16.3980 BFGS: 91 15:39:34 848.314989 16.3527 BFGS: 92 15:39:34 845.756549 16.3076 BFGS: 93 15:39:35 843.247998 16.2629 BFGS: 94 15:39:35 840.781200 16.2187 BFGS: 95 15:39:35 838.350656 16.1748 BFGS: 96 15:39:35 835.951888 16.1312 BFGS: 97 15:39:35 833.580561 16.0879 BFGS: 98 15:39:35 831.233193 16.0448 BFGS: 99 15:39:35 828.906970 16.0019 BFGS: 100 15:39:35 826.599600 15.9593 BFGS: 101 15:39:35 824.309205 15.9169 BFGS: 102 15:39:35 822.034238 15.8746 BFGS: 103 15:39:35 819.773415 15.8325 BFGS: 104 15:39:35 817.525666 15.7906 BFGS: 105 15:39:35 815.290093 15.7489 BFGS: 106 15:39:35 813.065937 15.7073 BFGS: 107 15:39:35 810.852555 15.6658 BFGS: 108 15:39:35 808.649397 15.6245 BFGS: 109 15:39:35 806.455989 15.5833 BFGS: 110 15:39:35 804.271924 15.5422 BFGS: 111 15:39:35 802.096844 15.5013 BFGS: 112 15:39:35 799.930440 15.4605 BFGS: 113 15:39:35 797.772436 15.4198 BFGS: 114 15:39:35 795.622593 15.3792 BFGS: 115 15:39:35 793.480692 15.3387 BFGS: 116 15:39:35 791.346543 15.2983 BFGS: 117 15:39:35 789.219972 15.2581 BFGS: 118 15:39:35 787.100822 15.2179 BFGS: 119 15:39:35 784.988951 15.1778 BFGS: 120 15:39:36 782.884231 15.1378 BFGS: 121 15:39:36 780.786542 15.0979 BFGS: 122 15:39:36 778.695776 15.0581 BFGS: 123 15:39:36 776.611832 15.0184 BFGS: 124 15:39:36 774.534617 14.9788 BFGS: 125 15:39:36 772.464043 14.9392 BFGS: 126 15:39:36 770.400030 14.8997 BFGS: 127 15:39:36 768.342501 14.8604 BFGS: 128 15:39:36 766.291386 14.8211 BFGS: 129 15:39:36 764.246616 14.7819 BFGS: 130 15:39:36 762.208127 14.7427 BFGS: 131 15:39:36 760.175859 14.7037 BFGS: 132 15:39:37 758.149754 14.6647 BFGS: 133 15:39:37 756.129756 14.6258 BFGS: 134 15:39:37 754.115812 14.5869 BFGS: 135 15:39:37 752.107871 14.5482 BFGS: 136 15:39:37 750.105884 14.5095 BFGS: 137 15:39:37 748.109803 14.4709 BFGS: 138 15:39:37 746.119582 14.4324 BFGS: 139 15:39:37 744.135176 14.3939 BFGS: 140 15:39:37 742.156542 14.3555 BFGS: 141 15:39:37 740.183637 14.3172 BFGS: 142 15:39:37 738.216418 14.2789 BFGS: 143 15:39:37 736.254846 14.2408 BFGS: 144 15:39:37 734.298880 14.2027 BFGS: 145 15:39:37 732.348480 14.1646 BFGS: 146 15:39:37 730.403607 14.1266 BFGS: 147 15:39:37 728.464222 14.0887 BFGS: 148 15:39:37 726.530287 14.0509 BFGS: 149 15:39:37 724.601763 14.0131 BFGS: 150 15:39:37 722.678613 13.9754 BFGS: 151 15:39:37 720.760798 13.9378 BFGS: 152 15:39:37 718.848280 13.9002 BFGS: 153 15:39:37 716.941022 13.8627 BFGS: 154 15:39:37 715.038985 13.8252 BFGS: 155 15:39:37 713.142130 13.7878 BFGS: 156 15:39:37 711.250420 13.7505 BFGS: 157 15:39:37 709.363814 13.7132 BFGS: 158 15:39:37 707.482273 13.6760 BFGS: 159 15:39:37 705.605758 13.6389 BFGS: 160 15:39:37 703.734227 13.6018 BFGS: 161 15:39:37 701.867639 13.5647 BFGS: 162 15:39:37 700.005952 13.5278 BFGS: 163 15:39:37 698.149123 13.4908 BFGS: 164 15:39:38 696.297109 13.4540 BFGS: 165 15:39:38 694.449863 13.4172 BFGS: 166 15:39:38 692.607341 13.3804 BFGS: 167 15:39:38 690.769474 13.3441 BFGS: 168 15:39:38 688.937437 13.3079 BFGS: 169 15:39:38 687.111034 13.2717 BFGS: 170 15:39:38 685.289859 13.2356 BFGS: 171 15:39:38 683.473606 13.1995 BFGS: 172 15:39:38 681.662010 13.1652 BFGS: 173 15:39:38 679.859687 13.1314 BFGS: 174 15:39:38 678.066244 13.0977 BFGS: 175 15:39:38 676.280407 13.0642 BFGS: 176 15:39:38 674.501234 13.0308 BFGS: 177 15:39:38 672.728026 12.9974 BFGS: 178 15:39:38 670.960254 12.9642 BFGS: 179 15:39:38 669.197515 12.9310 BFGS: 180 15:39:38 667.439496 12.8980 BFGS: 181 15:39:38 665.685946 12.8649 BFGS: 182 15:39:38 663.936651 12.8320 BFGS: 183 15:39:38 662.190930 12.7991 BFGS: 184 15:39:38 660.448048 12.7663 BFGS: 185 15:39:38 658.707978 12.7336 BFGS: 186 15:39:38 656.970679 12.7009 BFGS: 187 15:39:38 655.236093 12.6688 BFGS: 188 15:39:38 653.503050 12.6367 BFGS: 189 15:39:38 651.771762 12.6047 BFGS: 190 15:39:38 650.042405 12.5726 BFGS: 191 15:39:38 648.315076 12.5405 BFGS: 192 15:39:38 646.589812 12.5084 BFGS: 193 15:39:38 644.866601 12.4763 BFGS: 194 15:39:38 643.145393 12.4442 BFGS: 195 15:39:38 641.426104 12.4120 BFGS: 196 15:39:38 639.708154 12.3798 BFGS: 197 15:39:38 637.989484 12.3475 BFGS: 198 15:39:38 636.270329 12.3151 BFGS: 199 15:39:39 634.550820 12.2826 BFGS: 200 15:39:39 632.831013 12.2499 BFGS: 201 15:39:39 631.110899 12.2172 BFGS: 202 15:39:39 629.390418 12.1844 BFGS: 203 15:39:39 627.669472 12.1515 BFGS: 204 15:39:39 625.947929 12.1184 BFGS: 205 15:39:39 624.225634 12.0853 BFGS: 206 15:39:39 622.502412 12.0520 BFGS: 207 15:39:39 620.778076 12.0186 BFGS: 208 15:39:39 619.052434 11.9851 BFGS: 209 15:39:39 617.325288 11.9514 BFGS: 210 15:39:39 615.596447 11.9176 BFGS: 211 15:39:39 613.865706 11.8845 BFGS: 212 15:39:39 612.130248 11.8549 BFGS: 213 15:39:39 610.385580 11.8251 BFGS: 214 15:39:39 608.636503 11.7951 BFGS: 215 15:39:39 606.886584 11.7650 BFGS: 216 15:39:39 605.136638 11.7348 BFGS: 217 15:39:39 603.387192 11.7045 BFGS: 218 15:39:39 601.638655 11.6741 BFGS: 219 15:39:39 599.891338 11.6436 BFGS: 220 15:39:39 598.145479 11.6131 BFGS: 221 15:39:39 596.401265 11.5824 BFGS: 222 15:39:39 594.658841 11.5517 BFGS: 223 15:39:39 592.918326 11.5210 BFGS: 224 15:39:39 591.179814 11.4901 BFGS: 225 15:39:39 589.443386 11.4592 BFGS: 226 15:39:39 587.709107 11.4282 BFGS: 227 15:39:39 585.977037 11.3971 BFGS: 228 15:39:39 584.247226 11.3659 BFGS: 229 15:39:39 582.519706 11.3347 BFGS: 230 15:39:39 580.795932 11.3034 BFGS: 231 15:39:39 579.076028 11.2736 BFGS: 232 15:39:39 577.361192 11.2439 BFGS: 233 15:39:39 575.651311 11.2142 BFGS: 234 15:39:40 573.946285 11.1846 BFGS: 235 15:39:40 572.246054 11.1549 BFGS: 236 15:39:40 570.550583 11.1252 BFGS: 237 15:39:40 568.859859 11.0954 BFGS: 238 15:39:40 567.173879 11.0657 BFGS: 239 15:39:40 565.492652 11.0359 BFGS: 240 15:39:40 563.816194 11.0062 BFGS: 241 15:39:40 562.144507 10.9764 BFGS: 242 15:39:40 560.476254 10.9466 BFGS: 243 15:39:40 558.811679 10.9166 BFGS: 244 15:39:40 557.151138 10.8866 BFGS: 245 15:39:40 555.494881 10.8566 BFGS: 246 15:39:40 553.843087 10.8264 BFGS: 247 15:39:40 552.195891 10.7963 BFGS: 248 15:39:40 550.553396 10.7660 BFGS: 249 15:39:40 548.915342 10.7386 BFGS: 250 15:39:40 547.290280 10.7115 BFGS: 251 15:39:40 545.676029 10.6847 BFGS: 252 15:39:40 544.070562 10.6579 BFGS: 253 15:39:40 542.470795 10.6314 BFGS: 254 15:39:40 540.875512 10.6049 BFGS: 255 15:39:40 539.284398 10.5785 BFGS: 256 15:39:40 537.697252 10.5522 BFGS: 257 15:39:40 536.113949 10.5270 BFGS: 258 15:39:40 534.532914 10.5017 BFGS: 259 15:39:40 532.954692 10.4765 BFGS: 260 15:39:40 531.379644 10.4512 BFGS: 261 15:39:40 529.808023 10.4259 BFGS: 262 15:39:40 528.240008 10.4006 BFGS: 263 15:39:40 526.675734 10.3752 BFGS: 264 15:39:40 525.115304 10.3498 BFGS: 265 15:39:40 523.558808 10.3244 BFGS: 266 15:39:41 522.006318 10.2989 BFGS: 267 15:39:41 520.457904 10.2733 BFGS: 268 15:39:41 518.913624 10.2478 BFGS: 269 15:39:41 517.373267 10.2236 BFGS: 270 15:39:41 515.837355 10.1994 BFGS: 271 15:39:41 514.305661 10.1751 BFGS: 272 15:39:41 512.778067 10.1507 BFGS: 273 15:39:41 511.254519 10.1262 BFGS: 274 15:39:41 509.735011 10.1016 BFGS: 275 15:39:41 508.219558 10.0768 BFGS: 276 15:39:41 506.708195 10.0520 BFGS: 277 15:39:41 505.200962 10.0271 BFGS: 278 15:39:41 503.697908 10.0020 BFGS: 279 15:39:41 502.199148 9.9779 BFGS: 280 15:39:41 500.703242 9.9539 BFGS: 281 15:39:41 499.210340 9.9297 BFGS: 282 15:39:41 497.721133 9.9053 BFGS: 283 15:39:41 496.236067 9.8808 BFGS: 284 15:39:41 494.755432 9.8561 BFGS: 285 15:39:41 493.279418 9.8313 BFGS: 286 15:39:41 491.808151 9.8064 BFGS: 287 15:39:41 490.341714 9.7813 BFGS: 288 15:39:41 488.880161 9.7561 BFGS: 289 15:39:41 487.423526 9.7308 BFGS: 290 15:39:41 485.971828 9.7054 BFGS: 291 15:39:41 484.525078 9.6798 BFGS: 292 15:39:41 483.083274 9.6542 BFGS: 293 15:39:41 481.646413 9.6284 BFGS: 294 15:39:41 480.214480 9.6025 BFGS: 295 15:39:41 478.787458 9.5765 BFGS: 296 15:39:41 477.365324 9.5504 BFGS: 297 15:39:41 475.948051 9.5241 BFGS: 298 15:39:41 474.535606 9.4978 BFGS: 299 15:39:41 473.127952 9.4713 BFGS: 300 15:39:42 471.725048 9.4447 BFGS: 301 15:39:42 470.326846 9.4180 BFGS: 302 15:39:42 468.933296 9.3912 BFGS: 303 15:39:42 467.544199 9.3646 BFGS: 304 15:39:42 466.164223 9.3381 BFGS: 305 15:39:42 464.791599 9.3116 BFGS: 306 15:39:42 463.425105 9.2852 BFGS: 307 15:39:42 462.063954 9.2587 BFGS: 308 15:39:42 460.707617 9.2321 BFGS: 309 15:39:42 459.355714 9.2055 BFGS: 310 15:39:42 458.007955 9.1789 BFGS: 311 15:39:42 456.664105 9.1521 BFGS: 312 15:39:42 455.323958 9.1253 BFGS: 313 15:39:42 453.987330 9.0984 BFGS: 314 15:39:42 452.654044 9.0714 BFGS: 315 15:39:42 451.323935 9.0443 BFGS: 316 15:39:42 449.996837 9.0171 BFGS: 317 15:39:42 448.672586 8.9897 BFGS: 318 15:39:42 447.351019 8.9623 BFGS: 319 15:39:42 446.031970 8.9348 BFGS: 320 15:39:42 444.715271 8.9072 BFGS: 321 15:39:42 443.400753 8.8795 BFGS: 322 15:39:42 442.088242 8.8516 BFGS: 323 15:39:42 440.777562 8.8237 BFGS: 324 15:39:42 439.468532 8.7956 BFGS: 325 15:39:42 438.160970 8.7674 BFGS: 326 15:39:42 436.854687 8.7391 BFGS: 327 15:39:42 435.549493 8.7106 BFGS: 328 15:39:42 434.245195 8.6821 BFGS: 329 15:39:42 432.941594 8.6534 BFGS: 330 15:39:42 431.638466 8.6247 BFGS: 331 15:39:42 430.334313 8.5963 BFGS: 332 15:39:42 429.026705 8.5679 BFGS: 333 15:39:43 427.716220 8.5394 BFGS: 334 15:39:43 426.403459 8.5110 BFGS: 335 15:39:43 425.092337 8.4856 BFGS: 336 15:39:43 423.782156 8.4603 BFGS: 337 15:39:43 422.472702 8.4349 BFGS: 338 15:39:43 421.163861 8.4094 BFGS: 339 15:39:43 419.855503 8.3838 BFGS: 340 15:39:43 418.547492 8.3581 BFGS: 341 15:39:43 417.239718 8.3322 BFGS: 342 15:39:43 415.931142 8.3062 BFGS: 343 15:39:43 414.620359 8.2799 BFGS: 344 15:39:43 413.307641 8.2534 BFGS: 345 15:39:43 411.993095 8.2267 BFGS: 346 15:39:43 410.676728 8.1998 BFGS: 347 15:39:43 409.358484 8.1727 BFGS: 348 15:39:43 408.038269 8.1507 BFGS: 349 15:39:43 406.715964 8.1376 BFGS: 350 15:39:43 405.391431 8.1245 BFGS: 351 15:39:43 404.064519 8.1112 BFGS: 352 15:39:43 402.735069 8.0979 BFGS: 353 15:39:43 401.402923 8.0847 BFGS: 354 15:39:43 400.068737 8.0721 BFGS: 355 15:39:43 398.733507 8.0592 BFGS: 356 15:39:43 397.396562 8.0463 BFGS: 357 15:39:43 396.057395 8.0332 BFGS: 358 15:39:43 394.715596 8.0199 BFGS: 359 15:39:43 393.370815 8.0064 BFGS: 360 15:39:43 392.022737 7.9928 BFGS: 361 15:39:43 390.671073 7.9790 BFGS: 362 15:39:43 389.315552 7.9650 BFGS: 363 15:39:43 387.955900 7.9511 BFGS: 364 15:39:43 386.592441 7.9384 BFGS: 365 15:39:43 385.227988 7.9256 BFGS: 366 15:39:44 383.860926 7.9127 BFGS: 367 15:39:44 382.490263 7.8996 BFGS: 368 15:39:44 381.115392 7.8864 BFGS: 369 15:39:44 379.735947 7.8729 BFGS: 370 15:39:44 378.351730 7.8592 BFGS: 371 15:39:44 376.962668 7.8452 BFGS: 372 15:39:44 375.568787 7.8309 BFGS: 373 15:39:44 374.170200 7.8164 BFGS: 374 15:39:44 372.767094 7.8015 BFGS: 375 15:39:44 371.359725 7.7863 BFGS: 376 15:39:44 369.948409 7.7707 BFGS: 377 15:39:44 368.533403 7.7548 BFGS: 378 15:39:44 367.112728 7.7385 BFGS: 379 15:39:44 365.686790 7.7217 BFGS: 380 15:39:44 364.257346 7.7046 BFGS: 381 15:39:44 362.825585 7.6870 BFGS: 382 15:39:44 361.392397 7.6692 BFGS: 383 15:39:44 359.958515 7.6509 BFGS: 384 15:39:44 358.524589 7.6323 BFGS: 385 15:39:44 357.091224 7.6134 BFGS: 386 15:39:44 355.659000 7.5941 BFGS: 387 15:39:44 354.228482 7.5745 BFGS: 388 15:39:44 352.800227 7.5546 BFGS: 389 15:39:44 351.374782 7.5344 BFGS: 390 15:39:44 349.952686 7.5138 BFGS: 391 15:39:44 348.534470 7.4930 BFGS: 392 15:39:44 347.120654 7.4719 BFGS: 393 15:39:44 345.711748 7.4505 BFGS: 394 15:39:44 344.308250 7.4288 BFGS: 395 15:39:44 342.910644 7.4069 BFGS: 396 15:39:44 341.519402 7.3848 BFGS: 397 15:39:44 340.134981 7.3624 BFGS: 398 15:39:44 338.757788 7.3397 BFGS: 399 15:39:44 337.386854 7.3169 BFGS: 400 15:39:44 336.022640 7.2938 BFGS: 401 15:39:45 334.665321 7.2705 BFGS: 402 15:39:45 333.315152 7.2471 BFGS: 403 15:39:45 331.972432 7.2234 BFGS: 404 15:39:45 330.637388 7.2006 BFGS: 405 15:39:45 329.308891 7.1795 BFGS: 406 15:39:45 327.986454 7.1582 BFGS: 407 15:39:45 326.671047 7.1370 BFGS: 408 15:39:45 325.372918 7.1163 BFGS: 409 15:39:45 324.098465 7.0957 BFGS: 410 15:39:45 322.844692 7.0756 BFGS: 411 15:39:45 321.610615 7.0561 BFGS: 412 15:39:45 320.395916 7.0365 BFGS: 413 15:39:45 319.199395 7.0168 BFGS: 414 15:39:45 318.020400 6.9970 BFGS: 415 15:39:45 316.858048 6.9777 BFGS: 416 15:39:45 315.714961 6.9586 BFGS: 417 15:39:45 314.591352 6.9410 BFGS: 418 15:39:45 313.483862 6.9242 BFGS: 419 15:39:45 312.390968 6.9075 BFGS: 420 15:39:45 311.312412 6.8907 BFGS: 421 15:39:45 310.247983 6.8739 BFGS: 422 15:39:45 309.197511 6.8570 BFGS: 423 15:39:45 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15:40:29 0.381957 0.4585 BFGS: 1514 15:40:29 0.367676 0.4483 BFGS: 1515 15:40:29 0.353711 0.4380 BFGS: 1516 15:40:29 0.340060 0.4278 BFGS: 1517 15:40:29 0.326721 0.4177 BFGS: 1518 15:40:29 0.313692 0.4075 BFGS: 1519 15:40:29 0.300971 0.3974 BFGS: 1520 15:40:29 0.288556 0.3872 BFGS: 1521 15:40:30 0.276445 0.3772 BFGS: 1522 15:40:30 0.264637 0.3671 BFGS: 1523 15:40:30 0.253130 0.3571 BFGS: 1524 15:40:30 0.241921 0.3471 BFGS: 1525 15:40:30 0.231009 0.3371 BFGS: 1526 15:40:30 0.220391 0.3271 BFGS: 1527 15:40:30 0.210065 0.3172 BFGS: 1528 15:40:30 0.200026 0.3072 BFGS: 1529 15:40:30 0.190273 0.2973 BFGS: 1530 15:40:30 0.180802 0.2875 BFGS: 1531 15:40:30 0.171612 0.2777 BFGS: 1532 15:40:30 0.162701 0.2679 BFGS: 1533 15:40:30 0.154066 0.2582 BFGS: 1534 15:40:30 0.145706 0.2485 BFGS: 1535 15:40:30 0.137620 0.2389 BFGS: 1536 15:40:30 0.129805 0.2293 BFGS: 1537 15:40:30 0.122259 0.2197 BFGS: 1538 15:40:30 0.114977 0.2102 BFGS: 1539 15:40:30 0.107958 0.2007 BFGS: 1540 15:40:30 0.101199 0.1913 BFGS: 1541 15:40:30 0.094698 0.1819 BFGS: 1542 15:40:31 0.088453 0.1725 BFGS: 1543 15:40:31 0.082462 0.1632 BFGS: 1544 15:40:31 0.076724 0.1540 BFGS: 1545 15:40:31 0.071236 0.1448 BFGS: 1546 15:40:31 0.065997 0.1357 BFGS: 1547 15:40:31 0.061005 0.1266 BFGS: 1548 15:40:31 0.056259 0.1176 BFGS: 1549 15:40:31 0.051756 0.1086 BFGS: 1550 15:40:31 0.047494 0.0997 BFGS: 1551 15:40:31 0.043472 0.0908 BFGS: 1552 15:40:31 0.039688 0.0820 BFGS: 1553 15:40:31 0.036139 0.0733 BFGS: 1554 15:40:31 0.032820 0.0646 BFGS: 1555 15:40:31 0.029711 0.0559 BFGS: 1556 15:40:31 0.026804 0.0474 BFGS: 1557 15:40:31 0.024093 0.0390 BFGS: 1558 15:40:31 0.021574 0.0308 BFGS: 1559 15:40:31 0.019244 0.0248 BFGS: 1560 15:40:31 0.017100 0.0236 BFGS: 1561 15:40:31 0.015138 0.0223 BFGS: 1562 15:40:31 0.013355 0.0210 BFGS: 1563 15:40:31 0.011736 0.0197 BFGS: 1564 15:40:32 0.010231 0.0184 BFGS: 1565 15:40:32 0.008833 0.0171 BFGS: 1566 15:40:32 0.007539 0.0157 BFGS: 1567 15:40:32 0.006348 0.0144 BFGS: 1568 15:40:32 0.005260 0.0131 BFGS: 1569 15:40:32 0.004275 0.0118 BFGS: 1570 15:40:32 0.003392 0.0105 BFGS: 1571 15:40:32 0.002612 0.0092 BFGS: 1572 15:40:32 0.001934 0.0079 BFGS: 1573 15:40:32 0.001359 0.0065 BFGS: 1574 15:40:32 0.000886 0.0052 BFGS: 1575 15:40:32 0.000515 0.0039 BFGS: 1576 15:40:32 0.000246 0.0027 BFGS: 1577 15:40:32 0.000080 0.0014 BFGS: 1578 15:40:32 0.000012 0.0013 BFGS: 1579 15:40:32 0.000007 0.0011 BFGS: 1580 15:40:32 0.000002 0.0008 BFGS: 1581 15:40:32 0.000001 0.0005 BFGS: 1582 15:40:32 0.000000 0.0001 BFGS: 1583 15:40:32 -0.000000 0.0000 BFGS: 1584 15:40:32 -0.000000 0.0000 Minimization converged after 1584 steps. Maximum force component: 4.225710690455795e-13 eV/Angstrom Maximum stress component: 1.0728755957659153e-15 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 4.12301248e-01] [0.00000000e+00 0.00000000e+00 9.12301248e-01] [0.00000000e+00 9.27791991e-33 5.87698752e-01] [3.17983602e-32 1.12115605e-32 8.76987517e-02] [3.33333333e-01 6.66666667e-01 3.36607783e-01] [6.66666667e-01 3.33333333e-01 8.36607783e-01] [6.66666667e-01 3.33333333e-01 6.63392217e-01] [3.33333333e-01 6.66666667e-01 1.63392217e-01] [4.60324154e-01 9.20648309e-01 2.50000000e-01] [7.93516915e-02 5.39675846e-01 2.50000000e-01] [4.60324154e-01 5.39675846e-01 2.50000000e-01] [5.39675846e-01 7.93516915e-02 7.50000000e-01] [9.20648309e-01 4.60324154e-01 7.50000000e-01] [5.39675846e-01 4.60324154e-01 7.50000000e-01] [9.14898996e-01 8.29797991e-01 2.50000000e-01] [1.70202009e-01 8.51010044e-02 2.50000000e-01] [9.14898996e-01 8.51010044e-02 2.50000000e-01] [8.51010044e-02 1.70202009e-01 7.50000000e-01] [8.29797991e-01 9.14898996e-01 7.50000000e-01] [8.51010044e-02 9.14898996e-01 7.50000000e-01] [4.61968941e-01 9.23937882e-01 4.23193423e-01] [7.60621179e-02 5.38031059e-01 4.23193423e-01] [4.61968941e-01 5.38031059e-01 4.23193423e-01] [5.38031059e-01 7.60621179e-02 9.23193423e-01] [9.23937882e-01 4.61968941e-01 9.23193423e-01] [5.38031059e-01 4.61968941e-01 9.23193423e-01] [9.23937882e-01 4.61968941e-01 5.76806577e-01] [5.38031059e-01 7.60621179e-02 5.76806577e-01] [5.38031059e-01 4.61968941e-01 5.76806577e-01] [7.60621179e-02 5.38031059e-01 7.68065770e-02] [4.61968941e-01 9.23937882e-01 7.68065770e-02] [4.61968941e-01 5.38031059e-01 7.68065770e-02] [7.51978690e-01 5.03957380e-01 1.63259259e-01] [4.96042620e-01 2.48021310e-01 1.63259259e-01] [7.51978690e-01 2.48021310e-01 1.63259259e-01] [2.48021310e-01 4.96042620e-01 6.63259259e-01] [5.03957380e-01 7.51978690e-01 6.63259259e-01] [2.48021310e-01 7.51978690e-01 6.63259259e-01] [5.03957380e-01 7.51978690e-01 8.36740741e-01] [2.48021310e-01 4.96042620e-01 8.36740741e-01] [2.48021310e-01 7.51978690e-01 8.36740741e-01] [4.96042620e-01 2.48021310e-01 3.36740741e-01] [7.51978690e-01 5.03957380e-01 3.36740741e-01] [7.51978690e-01 2.48021310e-01 3.36740741e-01] [2.54823259e-01 9.99988357e-01 9.24206839e-02] [1.16434101e-05 2.54834902e-01 9.24206839e-02] [7.45165098e-01 7.45176741e-01 9.24206839e-02] [7.45176741e-01 1.16434101e-05 5.92420684e-01] [9.99988357e-01 7.45165098e-01 5.92420684e-01] [2.54834902e-01 2.54823259e-01 5.92420684e-01] [9.99988357e-01 2.54823259e-01 9.07579316e-01] [2.54834902e-01 1.16434101e-05 9.07579316e-01] [7.45176741e-01 7.45165098e-01 9.07579316e-01] [1.16434101e-05 7.45176741e-01 4.07579316e-01] [7.45165098e-01 9.99988357e-01 4.07579316e-01] [2.54823259e-01 2.54834902e-01 4.07579316e-01] [7.45176741e-01 1.16434101e-05 9.07579316e-01] [9.99988357e-01 7.45165098e-01 9.07579316e-01] [2.54834902e-01 2.54823259e-01 9.07579316e-01] [2.54823259e-01 9.99988357e-01 4.07579316e-01] [1.16434101e-05 2.54834902e-01 4.07579316e-01] [7.45165098e-01 7.45176741e-01 4.07579316e-01] [1.16434101e-05 7.45176741e-01 9.24206839e-02] [7.45165098e-01 9.99988357e-01 9.24206839e-02] [2.54823259e-01 2.54834902e-01 9.24206839e-02] [9.99988357e-01 2.54823259e-01 5.92420684e-01] [2.54834902e-01 1.16434101e-05 5.92420684e-01] [7.45176741e-01 7.45165098e-01 5.92420684e-01]] cellpar = Cell([[21.584573337206507, 1.3548748914425963e-16, 1.9508013086337222e-36], [-10.792286668603253, 18.6927888398691, -1.4794020315523547e-35], [-2.0556194226724204e-36, 2.728338073936286e-35, 32.21415412263113]]) 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] [ 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] [ 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] [ 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] [ 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] [ 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] [ 2.11285535e-13 3.65957281e-13 1.41042496e-45] [-4.22571069e-13 -2.65250057e-30 -7.52364284e-45] [ 2.11285535e-13 -3.65957281e-13 9.40740561e-46] [-2.11285535e-13 -3.65957281e-13 -1.88065042e-45] [ 4.22571069e-13 2.65250057e-30 1.12854494e-44] [-2.11285535e-13 3.65957281e-13 -7.52389708e-45] [ 2.11285535e-13 3.65957281e-13 9.40425788e-45] [ 2.11285535e-13 -3.65957281e-13 1.31666027e-44] [-4.22571069e-13 -2.65250057e-30 -9.40454470e-45] [-2.11285535e-13 -3.65957281e-13 -4.70200322e-45] [-2.11285535e-13 3.65957281e-13 -9.40479894e-45] [ 4.22571069e-13 2.65250057e-30 9.40454750e-45] [-2.11285535e-13 -3.65957281e-13 -9.40425788e-45] [ 4.22571069e-13 2.65250057e-30 9.40454470e-45] [-2.11285535e-13 3.65957281e-13 -1.31666027e-44] [ 2.11285535e-13 3.65957281e-13 4.70200322e-45] [-4.22571069e-13 -2.65250057e-30 -9.40454750e-45] [ 2.11285535e-13 -3.65957281e-13 9.40479894e-45] [-2.11285535e-13 -3.65957281e-13 -1.41042496e-45] [-2.11285535e-13 3.65957281e-13 -9.40740561e-46] [ 4.22571069e-13 2.65250057e-30 7.52364284e-45] [ 2.11285535e-13 3.65957281e-13 1.88065042e-45] [ 2.11285535e-13 -3.65957281e-13 7.52389708e-45] [-4.22571069e-13 -2.65250057e-30 -1.12854494e-44]] stress = [-1.07287560e-15 -1.07287560e-15 -2.75998218e-45 -3.10185396e-48 5.37407404e-48 -6.60917854e-31] energy per atom = -5.224578939412501e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0