element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP24_14_4e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7091', '0.5697374', '1.1502566', '123.9617', '0.78925885', '0.16497316', '0.80836652', '0.71822615', '0.35196431', '0.015322671', '0.48040729', '0.022269355', '0.78712093', '0.058219038', '0.28639823', '0.76661534', '0.62681973', '0.26484179', '0.82970055', '0.87580824', '0.10026463', '0.7043275'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17252581 0.16497316 0.98089233] [0.68758081 0.35196431 0.70290348] [0.90616543 0.02226936 0.69328636] [0.52498836 0.28639823 0.2916037 ] [0.96741863 0.26484179 0.79711918] [0.46715324 0.10026463 0.17148074]] spacegroup = 14 cell = [[8.8728, 0, 0], [0, 4.9619, 0], [-11.928153840214, 0, 8.155548789272]] ========================================= Step Time Energy fmax BFGS: 0 22:39:39 -182.422979 1.1469 BFGS: 1 22:39:39 -182.576970 0.7701 BFGS: 2 22:39:39 -182.727553 0.3276 BFGS: 3 22:39:39 -182.738668 0.2883 BFGS: 4 22:39:39 -182.757524 0.2174 BFGS: 5 22:39:39 -182.770172 0.2173 BFGS: 6 22:39:39 -182.796427 0.2657 BFGS: 7 22:39:39 -182.816291 0.2651 BFGS: 8 22:39:39 -182.832916 0.2249 BFGS: 9 22:39:39 -182.845056 0.2370 BFGS: 10 22:39:39 -182.859484 0.2573 BFGS: 11 22:39:39 -182.882618 0.3569 BFGS: 12 22:39:39 -182.907135 0.3771 BFGS: 13 22:39:39 -182.932197 0.3326 BFGS: 14 22:39:39 -182.955167 0.2279 BFGS: 15 22:39:39 -182.971398 0.2441 BFGS: 16 22:39:39 -182.976231 0.2322 BFGS: 17 22:39:39 -182.983441 0.2042 BFGS: 18 22:39:39 -182.989472 0.1754 BFGS: 19 22:39:39 -182.996344 0.1350 BFGS: 20 22:39:39 -183.000376 0.1066 BFGS: 21 22:39:39 -183.003098 0.0865 BFGS: 22 22:39:39 -183.005341 0.0712 BFGS: 23 22:39:39 -183.007322 0.0656 BFGS: 24 22:39:39 -183.008666 0.0648 BFGS: 25 22:39:39 -183.009651 0.0627 BFGS: 26 22:39:39 -183.010747 0.0652 BFGS: 27 22:39:39 -183.012293 0.0707 BFGS: 28 22:39:39 -183.014161 0.0789 BFGS: 29 22:39:39 -183.015870 0.0666 BFGS: 30 22:39:39 -183.017018 0.0441 BFGS: 31 22:39:39 -183.017647 0.0418 BFGS: 32 22:39:39 -183.017970 0.0275 BFGS: 33 22:39:39 -183.018154 0.0251 BFGS: 34 22:39:39 -183.018311 0.0229 BFGS: 35 22:39:39 -183.018516 0.0287 BFGS: 36 22:39:39 -183.018834 0.0339 BFGS: 37 22:39:39 -183.019350 0.0415 BFGS: 38 22:39:39 -183.020170 0.0488 BFGS: 39 22:39:39 -183.021302 0.0579 BFGS: 40 22:39:39 -183.022447 0.0550 BFGS: 41 22:39:39 -183.023167 0.0354 BFGS: 42 22:39:39 -183.023438 0.0200 BFGS: 43 22:39:39 -183.023531 0.0133 BFGS: 44 22:39:39 -183.023566 0.0107 BFGS: 45 22:39:39 -183.023579 0.0101 BFGS: 46 22:39:39 -183.023587 0.0097 BFGS: 47 22:39:39 -183.023598 0.0089 BFGS: 48 22:39:39 -183.023621 0.0133 BFGS: 49 22:39:39 -183.023663 0.0189 BFGS: 50 22:39:39 -183.023712 0.0175 BFGS: 51 22:39:39 -183.023742 0.0082 BFGS: 52 22:39:39 -183.023750 0.0044 BFGS: 53 22:39:39 -183.023752 0.0038 BFGS: 54 22:39:39 -183.023755 0.0046 BFGS: 55 22:39:39 -183.023762 0.0076 BFGS: 56 22:39:39 -183.023775 0.0097 BFGS: 57 22:39:39 -183.023790 0.0082 BFGS: 58 22:39:39 -183.023797 0.0035 BFGS: 59 22:39:39 -183.023799 0.0005 BFGS: 60 22:39:39 -183.023799 0.0006 BFGS: 61 22:39:39 -183.023799 0.0006 BFGS: 62 22:39:39 -183.023799 0.0007 BFGS: 63 22:39:39 -183.023799 0.0008 BFGS: 64 22:39:39 -183.023800 0.0009 BFGS: 65 22:39:39 -183.023800 0.0010 BFGS: 66 22:39:39 -183.023801 0.0009 BFGS: 67 22:39:39 -183.023802 0.0007 BFGS: 68 22:39:40 -183.023803 0.0005 BFGS: 69 22:39:40 -183.023803 0.0004 BFGS: 70 22:39:40 -183.023803 0.0004 BFGS: 71 22:39:40 -183.023803 0.0003 BFGS: 72 22:39:40 -183.023803 0.0003 BFGS: 73 22:39:40 -183.023803 0.0005 BFGS: 74 22:39:40 -183.023803 0.0006 BFGS: 75 22:39:40 -183.023804 0.0005 BFGS: 76 22:39:40 -183.023804 0.0002 BFGS: 77 22:39:40 -183.023804 0.0000 BFGS: 78 22:39:40 -183.023804 0.0000 BFGS: 79 22:39:40 -183.023804 0.0000 BFGS: 80 22:39:40 -183.023804 0.0000 BFGS: 81 22:39:40 -183.023804 0.0000 BFGS: 82 22:39:40 -183.023804 0.0000 Minimization converged after 82 steps. Maximum force component: 9.458989752171506e-09 eV/Angstrom Maximum stress component: 1.4464473443817994e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.14906944 0.16776423 0.97636347] [0.85093056 0.66776423 0.52363653] [0.85093056 0.83223577 0.02363653] [0.14906944 0.33223577 0.47636347] [0.6621983 0.33908984 0.6836243 ] [0.3378017 0.83908984 0.8163757 ] [0.3378017 0.66091016 0.3163757 ] [0.6621983 0.16091016 0.1836243 ] [0.9137633 0.97356248 0.70599215] [0.0862367 0.47356248 0.79400785] [0.0862367 0.02643752 0.29400785] [0.9137633 0.52643752 0.20599215] [0.5244205 0.30026544 0.28889464] [0.4755795 0.80026544 0.21110536] [0.4755795 0.69973456 0.71110536] [0.5244205 0.19973456 0.78889464] [0.95136575 0.23796072 0.78913238] [0.04863425 0.73796072 0.71086762] [0.04863425 0.76203928 0.21086762] [0.95136575 0.26203928 0.28913238] [0.45283752 0.10576877 0.16474334] [0.54716248 0.60576877 0.33525666] [0.54716248 0.89423123 0.83525666] [0.45283752 0.39423123 0.66474334]] cellpar = Cell([[8.559958604265296, 1.429022105145947e-19, 0.042431611698200866], [5.874528777871392e-20, 4.996774194054464, -1.961810109772306e-18], [-11.467636894617257, -3.3358688032048146e-18, 7.983396820482935]]) forces = [[-1.37334692e-09 1.22685779e-09 -5.88844934e-09] [ 1.37334692e-09 1.22685779e-09 5.88844934e-09] [ 1.37334692e-09 -1.22685779e-09 5.88844934e-09] [-1.37334692e-09 -1.22685779e-09 -5.88844934e-09] [ 5.36542597e-09 4.29015538e-10 2.09031140e-09] [-5.36542597e-09 4.29015538e-10 -2.09031140e-09] [-5.36542597e-09 -4.29015538e-10 -2.09031140e-09] [ 5.36542597e-09 -4.29015538e-10 2.09031140e-09] [ 2.14873781e-09 1.82860747e-09 4.51547345e-09] [-2.14873781e-09 1.82860747e-09 -4.51547345e-09] [-2.14873781e-09 -1.82860747e-09 -4.51547345e-09] [ 2.14873781e-09 -1.82860747e-09 4.51547345e-09] [-1.30843877e-09 3.83022974e-10 2.68917133e-09] [ 1.30843877e-09 3.83022974e-10 -2.68917133e-09] [ 1.30843877e-09 -3.83022974e-10 -2.68917133e-09] [-1.30843877e-09 -3.83022974e-10 2.68917133e-09] [ 9.45898975e-09 -3.30507158e-09 -9.24756030e-10] [-9.45898975e-09 -3.30507158e-09 9.24756030e-10] [-9.45898975e-09 3.30507158e-09 9.24756030e-10] [ 9.45898975e-09 3.30507158e-09 -9.24756030e-10] [-1.00680153e-09 3.99824339e-10 -1.23979281e-09] [ 1.00680153e-09 3.99824339e-10 1.23979281e-09] [ 1.00680153e-09 -3.99824339e-10 1.23979281e-09] [-1.00680153e-09 -3.99824339e-10 -1.23979281e-09]] stress = [6.52542757e-12 1.44644734e-10 1.51611424e-11 3.21178504e-26 7.75385727e-12 2.93597308e-31] energy per atom = -7.625991824211617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0