element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 14:59:35 -450.924770 4.7343 BFGS: 1 14:59:35 -458.536057 3.1022 BFGS: 2 14:59:35 -462.782639 1.9363 BFGS: 3 14:59:35 -465.387952 1.2322 BFGS: 4 14:59:35 -466.291555 0.6790 BFGS: 5 14:59:35 -466.479077 0.6725 BFGS: 6 14:59:35 -466.911276 0.5094 BFGS: 7 14:59:35 -467.117101 0.6061 BFGS: 8 14:59:35 -467.311319 0.6109 BFGS: 9 14:59:35 -467.544706 0.5005 BFGS: 10 14:59:35 -467.781643 0.5250 BFGS: 11 14:59:35 -467.998183 0.4586 BFGS: 12 14:59:35 -468.139667 0.2230 BFGS: 13 14:59:35 -468.159735 0.2488 BFGS: 14 14:59:35 -468.167305 0.2595 BFGS: 15 14:59:35 -468.178726 0.2651 BFGS: 16 14:59:35 -468.197832 0.2593 BFGS: 17 14:59:35 -468.224338 0.2380 BFGS: 18 14:59:35 -468.249058 0.2136 BFGS: 19 14:59:35 -468.273110 0.1895 BFGS: 20 14:59:35 -468.296306 0.1670 BFGS: 21 14:59:35 -468.318582 0.1589 BFGS: 22 14:59:35 -468.340083 0.1647 BFGS: 23 14:59:35 -468.361026 0.1666 BFGS: 24 14:59:35 -468.381586 0.1654 BFGS: 25 14:59:35 -468.401857 0.1619 BFGS: 26 14:59:35 -468.421854 0.1564 BFGS: 27 14:59:35 -468.441520 0.1718 BFGS: 28 14:59:35 -468.460742 0.1821 BFGS: 29 14:59:35 -468.479350 0.1869 BFGS: 30 14:59:35 -468.497125 0.1860 BFGS: 31 14:59:35 -468.513792 0.1795 BFGS: 32 14:59:35 -468.529015 0.1669 BFGS: 33 14:59:35 -468.542374 0.1475 BFGS: 34 14:59:35 -468.553315 0.1198 BFGS: 35 14:59:35 -468.560993 0.0796 BFGS: 36 14:59:35 -468.563618 0.0381 BFGS: 37 14:59:35 -468.564300 0.0216 BFGS: 38 14:59:35 -468.565004 0.0039 BFGS: 39 14:59:35 -468.565043 0.0018 BFGS: 40 14:59:35 -468.565047 0.0009 BFGS: 41 14:59:35 -468.565047 0.0005 BFGS: 42 14:59:35 -468.565047 0.0001 BFGS: 43 14:59:35 -468.565047 0.0000 BFGS: 44 14:59:36 -468.565047 0.0000 BFGS: 45 14:59:36 -468.565047 0.0000 BFGS: 46 14:59:36 -468.565047 0.0000 BFGS: 47 14:59:36 -468.565047 0.0000 BFGS: 48 14:59:36 -468.565047 0.0000 BFGS: 49 14:59:36 -468.565047 0.0000 Minimization converged after 49 steps. Maximum force component: 8.52028208403466e-09 eV/Angstrom Maximum stress component: 7.01230600331954e-11 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[5.85372544e-01 1.95554688e-33 2.50000000e-01] [9.14627456e-01 2.99918621e-33 7.50000000e-01] [4.14627456e-01 5.00000000e-01 2.50000000e-01] [8.53725437e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.85372544e-01 9.25144568e-33] [7.50000000e-01 9.14627456e-01 7.18388483e-33] [2.50000000e-01 4.14627456e-01 5.00000000e-01] [7.50000000e-01 8.53725437e-02 5.00000000e-01] [9.96697659e-33 2.50000000e-01 5.85372544e-01] [5.17782633e-33 7.50000000e-01 9.14627456e-01] [5.00000000e-01 2.50000000e-01 4.14627456e-01] [5.00000000e-01 7.50000000e-01 8.53725437e-02] [8.16210633e-01 3.25935672e-33 2.50000000e-01] [6.83789367e-01 0.00000000e+00 7.50000000e-01] [1.83789367e-01 5.00000000e-01 2.50000000e-01] [3.16210633e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.16210633e-01 0.00000000e+00] [7.50000000e-01 6.83789367e-01 1.02710915e-32] [2.50000000e-01 1.83789367e-01 5.00000000e-01] [7.50000000e-01 3.16210633e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 8.16210633e-01] [9.47203674e-33 7.50000000e-01 6.83789367e-01] [5.00000000e-01 2.50000000e-01 1.83789367e-01] [5.00000000e-01 7.50000000e-01 3.16210633e-01] [4.99351887e-01 3.94584669e-01 5.85939573e-01] [6.48112926e-04 6.05415331e-01 8.59395730e-02] [5.00648113e-01 8.94584669e-01 9.14060427e-01] [9.99351887e-01 1.05415331e-01 4.14060427e-01] [5.85939573e-01 4.99351887e-01 3.94584669e-01] [8.59395730e-02 6.48112926e-04 6.05415331e-01] [9.14060427e-01 5.00648113e-01 8.94584669e-01] [4.14060427e-01 9.99351887e-01 1.05415331e-01] [3.94584669e-01 5.85939573e-01 4.99351887e-01] [6.05415331e-01 8.59395730e-02 6.48112926e-04] [8.94584669e-01 9.14060427e-01 5.00648113e-01] [1.05415331e-01 4.14060427e-01 9.99351887e-01] [9.99351887e-01 8.94584669e-01 8.59395730e-02] [5.00648113e-01 1.05415331e-01 5.85939573e-01] [6.48112926e-04 3.94584669e-01 4.14060427e-01] [4.99351887e-01 6.05415331e-01 9.14060427e-01] [8.59395730e-02 9.99351887e-01 8.94584669e-01] [5.85939573e-01 5.00648113e-01 1.05415331e-01] [4.14060427e-01 6.48112926e-04 3.94584669e-01] [9.14060427e-01 4.99351887e-01 6.05415331e-01] [8.94584669e-01 8.59395730e-02 9.99351887e-01] [1.05415331e-01 5.85939573e-01 5.00648113e-01] [3.94584669e-01 4.14060427e-01 6.48112926e-04] [6.05415331e-01 9.14060427e-01 4.99351887e-01] [8.60330080e-01 9.68819227e-01 1.01909419e-01] [6.39669920e-01 3.11807728e-02 6.01909419e-01] [1.39669920e-01 4.68819227e-01 3.98090581e-01] [3.60330080e-01 5.31180773e-01 8.98090581e-01] [1.01909419e-01 8.60330080e-01 9.68819227e-01] [6.01909419e-01 6.39669920e-01 3.11807728e-02] [3.98090581e-01 1.39669920e-01 4.68819227e-01] [8.98090581e-01 3.60330080e-01 5.31180773e-01] [9.68819227e-01 1.01909419e-01 8.60330080e-01] [3.11807728e-02 6.01909419e-01 6.39669920e-01] [4.68819227e-01 3.98090581e-01 1.39669920e-01] [5.31180773e-01 8.98090581e-01 3.60330080e-01] [3.60330080e-01 4.68819227e-01 6.01909419e-01] [1.39669920e-01 5.31180773e-01 1.01909419e-01] [6.39669920e-01 9.68819227e-01 8.98090581e-01] [8.60330080e-01 3.11807728e-02 3.98090581e-01] [6.01909419e-01 3.60330080e-01 4.68819227e-01] [1.01909419e-01 1.39669920e-01 5.31180773e-01] [8.98090581e-01 6.39669920e-01 9.68819227e-01] [3.98090581e-01 8.60330080e-01 3.11807728e-02] [4.68819227e-01 6.01909419e-01 3.60330080e-01] [5.31180773e-01 1.01909419e-01 1.39669920e-01] [9.68819227e-01 8.98090581e-01 6.39669920e-01] [3.11807728e-02 3.98090581e-01 8.60330080e-01]] cellpar = Cell([10.366975911994821, 10.366975911994821, 10.366975911994821]) forces = [[ 1.46763932e-09 0.00000000e+00 -1.70377125e-31] [-1.46763932e-09 -3.40754250e-31 2.55565688e-31] [-1.46763932e-09 0.00000000e+00 -6.81508500e-31] [ 1.46763932e-09 -1.59728555e-31 7.66697063e-31] [ 0.00000000e+00 1.46763932e-09 6.81508500e-31] [ 0.00000000e+00 -1.46763932e-09 0.00000000e+00] [-6.81508500e-31 -1.46763932e-09 -6.81508500e-31] [ 6.81508500e-31 1.46763932e-09 -3.40754250e-31] [ 0.00000000e+00 -8.51885625e-31 1.46763932e-09] [-3.40754250e-31 0.00000000e+00 -1.46763932e-09] [-6.81508500e-31 6.81508500e-31 -1.46763932e-09] [-3.40754250e-31 6.81508500e-31 1.46763932e-09] [-5.21321013e-09 -1.70377125e-31 0.00000000e+00] [ 5.21321013e-09 -3.40754250e-31 2.72603400e-30] [ 5.21321013e-09 3.40754250e-31 0.00000000e+00] [-5.21321013e-09 -8.51885625e-32 0.00000000e+00] [ 0.00000000e+00 -5.21321013e-09 -1.70377125e-31] [-2.72603400e-30 5.21321013e-09 -3.40754250e-31] [ 1.36301700e-30 5.21321013e-09 3.40754250e-31] [-2.72603400e-30 -5.21321013e-09 3.40754250e-31] [-1.70377125e-31 0.00000000e+00 -5.21321013e-09] [-3.62051391e-31 -2.72603400e-30 5.21321013e-09] [ 2.55565688e-31 6.81508500e-31 5.21321013e-09] [ 5.96319938e-31 -1.36301700e-30 -5.21321013e-09] [ 4.05105329e-09 -1.28029057e-09 -7.32544785e-10] [-4.05105329e-09 1.28029057e-09 -7.32544785e-10] [-4.05105329e-09 -1.28029057e-09 7.32544785e-10] [ 4.05105329e-09 1.28029057e-09 7.32544785e-10] [-7.32544785e-10 4.05105329e-09 -1.28029057e-09] [-7.32544785e-10 -4.05105329e-09 1.28029057e-09] [ 7.32544785e-10 -4.05105329e-09 -1.28029057e-09] [ 7.32544785e-10 4.05105329e-09 1.28029057e-09] [-1.28029057e-09 -7.32544785e-10 4.05105329e-09] [ 1.28029057e-09 -7.32544785e-10 -4.05105329e-09] [-1.28029057e-09 7.32544785e-10 -4.05105329e-09] [ 1.28029057e-09 7.32544785e-10 4.05105329e-09] [ 4.05105329e-09 -1.28029057e-09 -7.32544785e-10] [-4.05105329e-09 1.28029057e-09 -7.32544785e-10] [-4.05105329e-09 -1.28029057e-09 7.32544785e-10] [ 4.05105329e-09 1.28029057e-09 7.32544785e-10] [-7.32544785e-10 4.05105329e-09 -1.28029057e-09] [-7.32544785e-10 -4.05105329e-09 1.28029057e-09] [ 7.32544785e-10 -4.05105329e-09 -1.28029057e-09] [ 7.32544785e-10 4.05105329e-09 1.28029057e-09] [-1.28029057e-09 -7.32544785e-10 4.05105329e-09] [ 1.28029057e-09 -7.32544785e-10 -4.05105329e-09] [-1.28029057e-09 7.32544785e-10 -4.05105329e-09] [ 1.28029057e-09 7.32544785e-10 4.05105329e-09] [ 1.28494629e-09 1.94288913e-09 -8.52028208e-09] [-1.28494629e-09 -1.94288913e-09 -8.52028208e-09] [-1.28494629e-09 1.94288913e-09 8.52028208e-09] [ 1.28494629e-09 -1.94288913e-09 8.52028208e-09] [-8.52028208e-09 1.28494629e-09 1.94288913e-09] [-8.52028208e-09 -1.28494629e-09 -1.94288913e-09] [ 8.52028208e-09 -1.28494629e-09 1.94288913e-09] [ 8.52028208e-09 1.28494629e-09 -1.94288913e-09] [ 1.94288913e-09 -8.52028208e-09 1.28494629e-09] [-1.94288913e-09 -8.52028208e-09 -1.28494629e-09] [ 1.94288913e-09 8.52028208e-09 -1.28494629e-09] [-1.94288913e-09 8.52028208e-09 1.28494629e-09] [ 1.28494629e-09 1.94288913e-09 -8.52028208e-09] [-1.28494629e-09 -1.94288913e-09 -8.52028208e-09] [-1.28494629e-09 1.94288913e-09 8.52028208e-09] [ 1.28494629e-09 -1.94288913e-09 8.52028208e-09] [-8.52028208e-09 1.28494629e-09 1.94288913e-09] [-8.52028208e-09 -1.28494629e-09 -1.94288913e-09] [ 8.52028208e-09 -1.28494629e-09 1.94288913e-09] [ 8.52028208e-09 1.28494629e-09 -1.94288913e-09] [ 1.94288913e-09 -8.52028208e-09 1.28494629e-09] [-1.94288913e-09 -8.52028208e-09 -1.28494629e-09] [ 1.94288913e-09 8.52028208e-09 -1.28494629e-09] [-1.94288913e-09 8.52028208e-09 1.28494629e-09]] stress = [-7.012306e-11 -7.012306e-11 -7.012306e-11 0.000000e+00 0.000000e+00 0.000000e+00] energy per atom = -6.507847879327519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0