element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI48_121_fij_j Parameter names: ['a', 'c/a', 'x1', 'x2', 'z2', '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: ['9.2332', '0.89951479', '0.71687036', '0.35495678', '0.27080158', '0.56980927', '0.82271627', '0.80791471', '0.43718971', '0.79500142', '0.68171618'] 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 = [[0.71687036 0. 0. ] [0.35495678 0.35495678 0.27080158] [0.56980927 0.82271627 0.80791471] [0.43718971 0.79500142 0.68171618]] spacegroup = 121 cell = [[9.2332, 0, 0], [0, 9.2332, 0], [0, 0, 8.3054]] ========================================= Step Time Energy fmax BFGS: 0 16:13:29 -316.165209 1.883848 BFGS: 1 16:13:29 -317.124113 1.141870 BFGS: 2 16:13:29 -317.629614 0.781770 BFGS: 3 16:13:30 -317.813206 0.814221 BFGS: 4 16:13:30 -317.947513 0.777148 BFGS: 5 16:13:30 -318.118248 0.713960 BFGS: 6 16:13:30 -318.285108 0.643511 BFGS: 7 16:13:30 -318.450013 0.642605 BFGS: 8 16:13:30 -318.604119 0.639370 BFGS: 9 16:13:30 -318.738606 0.570886 BFGS: 10 16:13:30 -318.846812 0.419356 BFGS: 11 16:13:30 -318.921819 0.262949 BFGS: 12 16:13:30 -318.951784 0.250242 BFGS: 13 16:13:30 -318.989233 0.244996 BFGS: 14 16:13:30 -319.011519 0.236490 BFGS: 15 16:13:30 -319.028973 0.217399 BFGS: 16 16:13:30 -319.037085 0.197999 BFGS: 17 16:13:30 -319.043700 0.178884 BFGS: 18 16:13:30 -319.051710 0.157925 BFGS: 19 16:13:30 -319.063487 0.148001 BFGS: 20 16:13:30 -319.077464 0.144821 BFGS: 21 16:13:30 -319.092472 0.139848 BFGS: 22 16:13:30 -319.107950 0.146018 BFGS: 23 16:13:30 -319.122972 0.138165 BFGS: 24 16:13:30 -319.136614 0.120979 BFGS: 25 16:13:30 -319.148150 0.114913 BFGS: 26 16:13:30 -319.157317 0.108909 BFGS: 27 16:13:30 -319.164718 0.134658 BFGS: 28 16:13:30 -319.172384 0.172708 BFGS: 29 16:13:30 -319.182744 0.207721 BFGS: 30 16:13:30 -319.196443 0.232096 BFGS: 31 16:13:31 -319.212825 0.244007 BFGS: 32 16:13:31 -319.230880 0.243803 BFGS: 33 16:13:31 -319.249582 0.232209 BFGS: 34 16:13:31 -319.267915 0.209747 BFGS: 35 16:13:31 -319.284817 0.176551 BFGS: 36 16:13:31 -319.298930 0.132884 BFGS: 37 16:13:31 -319.308687 0.133844 BFGS: 38 16:13:31 -319.313316 0.142735 BFGS: 39 16:13:31 -319.314283 0.142975 BFGS: 40 16:13:31 -319.316743 0.141993 BFGS: 41 16:13:31 -319.318518 0.140655 BFGS: 42 16:13:31 -319.321644 0.136714 BFGS: 43 16:13:31 -319.325072 0.130395 BFGS: 44 16:13:31 -319.328506 0.123453 BFGS: 45 16:13:31 -319.331978 0.117024 BFGS: 46 16:13:31 -319.335677 0.111001 BFGS: 47 16:13:31 -319.339646 0.105365 BFGS: 48 16:13:31 -319.343877 0.105844 BFGS: 49 16:13:32 -319.348343 0.108662 BFGS: 50 16:13:32 -319.353010 0.110769 BFGS: 51 16:13:32 -319.357843 0.112189 BFGS: 52 16:13:32 -319.362809 0.112954 BFGS: 53 16:13:32 -319.367875 0.113098 BFGS: 54 16:13:32 -319.373011 0.112659 BFGS: 55 16:13:32 -319.378186 0.111674 BFGS: 56 16:13:32 -319.383370 0.110179 BFGS: 57 16:13:32 -319.388534 0.108212 BFGS: 58 16:13:32 -319.393651 0.106371 BFGS: 59 16:13:32 -319.398693 0.104687 BFGS: 60 16:13:32 -319.403634 0.102452 BFGS: 61 16:13:32 -319.408452 0.099719 BFGS: 62 16:13:32 -319.413121 0.096533 BFGS: 63 16:13:32 -319.417622 0.092937 BFGS: 64 16:13:32 -319.421935 0.088969 BFGS: 65 16:13:32 -319.426041 0.084664 BFGS: 66 16:13:33 -319.429925 0.080051 BFGS: 67 16:13:33 -319.433572 0.075158 BFGS: 68 16:13:33 -319.436969 0.070007 BFGS: 69 16:13:33 -319.440104 0.064620 BFGS: 70 16:13:33 -319.442967 0.059011 BFGS: 71 16:13:33 -319.445547 0.053196 BFGS: 72 16:13:33 -319.447836 0.047184 BFGS: 73 16:13:33 -319.449827 0.040980 BFGS: 74 16:13:33 -319.451513 0.034585 BFGS: 75 16:13:33 -319.452886 0.027994 BFGS: 76 16:13:33 -319.453942 0.021187 BFGS: 77 16:13:33 -319.454672 0.014122 BFGS: 78 16:13:33 -319.455071 0.006696 BFGS: 79 16:13:33 -319.455148 0.001334 BFGS: 80 16:13:33 -319.455148 0.000940 BFGS: 81 16:13:33 -319.455149 0.000199 BFGS: 82 16:13:33 -319.455149 0.000103 BFGS: 83 16:13:33 -319.455149 0.000007 BFGS: 84 16:13:34 -319.455149 0.000002 BFGS: 85 16:13:34 -319.455149 0.000001 BFGS: 86 16:13:34 -319.455149 0.000000 BFGS: 87 16:13:34 -319.455149 0.000000 BFGS: 88 16:13:34 -319.455149 0.000000 Minimization converged after 88 steps. Maximum force component: 7.467849389222741e-09 eV/Angstrom Maximum stress component: 2.0503336138420617e-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', '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'] basis = [[7.45358573e-01 0.00000000e+00 1.46113948e-35] [2.54641427e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 2.54641427e-01 5.63008969e-35] [1.00000000e+00 7.45358573e-01 1.21731669e-35] [2.45358573e-01 5.00000000e-01 5.00000000e-01] [7.54641427e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.54641427e-01 5.00000000e-01] [5.00000000e-01 2.45358573e-01 5.00000000e-01] [3.41560710e-01 3.41560710e-01 2.55259357e-01] [6.58439290e-01 6.58439290e-01 2.55259357e-01] [3.41560710e-01 6.58439290e-01 7.44740643e-01] [6.58439290e-01 3.41560710e-01 7.44740643e-01] [8.41560710e-01 8.41560710e-01 7.55259357e-01] [1.58439290e-01 1.58439290e-01 7.55259357e-01] [8.41560710e-01 1.58439290e-01 2.44740643e-01] [1.58439290e-01 8.41560710e-01 2.44740643e-01] [5.69694428e-01 8.34102457e-01 8.06231336e-01] [4.30305572e-01 1.65897543e-01 8.06231336e-01] [8.34102457e-01 4.30305572e-01 1.93768664e-01] [1.65897543e-01 5.69694428e-01 1.93768664e-01] [4.30305572e-01 8.34102457e-01 1.93768664e-01] [5.69694428e-01 1.65897543e-01 1.93768664e-01] [1.65897543e-01 4.30305572e-01 8.06231336e-01] [8.34102457e-01 5.69694428e-01 8.06231336e-01] [6.96944284e-02 3.34102457e-01 3.06231336e-01] [9.30305572e-01 6.65897543e-01 3.06231336e-01] [3.34102457e-01 9.30305572e-01 6.93768664e-01] [6.65897543e-01 6.96944284e-02 6.93768664e-01] [9.30305572e-01 3.34102457e-01 6.93768664e-01] [6.96944284e-02 6.65897543e-01 6.93768664e-01] [6.65897543e-01 9.30305572e-01 3.06231336e-01] [3.34102457e-01 6.96944284e-02 3.06231336e-01] [4.36073028e-01 7.92851804e-01 6.86872021e-01] [5.63926972e-01 2.07148196e-01 6.86872021e-01] [7.92851804e-01 5.63926972e-01 3.13127979e-01] [2.07148196e-01 4.36073028e-01 3.13127979e-01] [5.63926972e-01 7.92851804e-01 3.13127979e-01] [4.36073028e-01 2.07148196e-01 3.13127979e-01] [2.07148196e-01 5.63926972e-01 6.86872021e-01] [7.92851804e-01 4.36073028e-01 6.86872021e-01] [9.36073028e-01 2.92851804e-01 1.86872021e-01] [6.39269718e-02 7.07148196e-01 1.86872021e-01] [2.92851804e-01 6.39269718e-02 8.13127979e-01] [7.07148196e-01 9.36073028e-01 8.13127979e-01] [6.39269718e-02 2.92851804e-01 8.13127979e-01] [9.36073028e-01 7.07148196e-01 8.13127979e-01] [7.07148196e-01 6.39269718e-02 1.86872021e-01] [2.92851804e-01 9.36073028e-01 1.86872021e-01]] cellpar = Cell([[9.572618580064848, -9.421526405658992e-36, 7.011932959614064e-39], [-4.0906611141447564e-36, 9.572618580064844, -1.4265518423339723e-19], [-9.209273906736733e-38, -1.2516715279212482e-19, 7.910554262193857]]) forces = [[ 1.93851565e-10 -1.90779511e-46 -7.80040875e-31] [-1.93851565e-10 -2.35983267e-31 -7.80040875e-31] [-2.65481176e-31 -1.93851565e-10 3.27887791e-30] [-8.28384681e-47 1.93851565e-10 -2.88885747e-30] [ 1.93851565e-10 -1.90767168e-46 -1.56008175e-30] [-1.93851565e-10 1.90791853e-46 -1.41996066e-49] [ 8.28384681e-47 -1.93851565e-10 2.88885747e-30] [-8.28384681e-47 1.93851565e-10 -2.88885747e-30] [-2.86375667e-09 -2.86375667e-09 -1.83490873e-09] [ 2.86375667e-09 2.86375667e-09 -1.83490873e-09] [-2.86375667e-09 2.86375667e-09 1.83490873e-09] [ 2.86375667e-09 -2.86375667e-09 1.83490873e-09] [-2.86375667e-09 -2.86375667e-09 -1.83490873e-09] [ 2.86375667e-09 2.86375667e-09 -1.83490873e-09] [-2.86375667e-09 2.86375667e-09 1.83490873e-09] [ 2.86375667e-09 -2.86375667e-09 1.83490873e-09] [-3.67754687e-09 8.30188485e-10 -3.53788195e-09] [ 3.67754687e-09 -8.30188485e-10 -3.53788195e-09] [ 8.30188485e-10 3.67754687e-09 3.53788195e-09] [-8.30188485e-10 -3.67754687e-09 3.53788195e-09] [ 3.67754687e-09 8.30188485e-10 3.53788195e-09] [-3.67754687e-09 -8.30188485e-10 3.53788195e-09] [-8.30188485e-10 3.67754687e-09 -3.53788195e-09] [ 8.30188485e-10 -3.67754687e-09 -3.53788195e-09] [-3.67754687e-09 8.30188485e-10 -3.53788195e-09] [ 3.67754687e-09 -8.30188485e-10 -3.53788195e-09] [ 8.30188485e-10 3.67754687e-09 3.53788195e-09] [-8.30188485e-10 -3.67754687e-09 3.53788195e-09] [ 3.67754687e-09 8.30188485e-10 3.53788195e-09] [-3.67754687e-09 -8.30188485e-10 3.53788195e-09] [-8.30188485e-10 3.67754687e-09 -3.53788195e-09] [ 8.30188485e-10 -3.67754687e-09 -3.53788195e-09] [ 7.46784939e-09 -1.32639278e-09 -3.75867159e-09] [-7.46784939e-09 1.32639278e-09 -3.75867159e-09] [-1.32639278e-09 -7.46784939e-09 3.75867159e-09] [ 1.32639278e-09 7.46784939e-09 3.75867159e-09] [-7.46784939e-09 -1.32639278e-09 3.75867159e-09] [ 7.46784939e-09 1.32639278e-09 3.75867159e-09] [ 1.32639278e-09 -7.46784939e-09 -3.75867159e-09] [-1.32639278e-09 7.46784939e-09 -3.75867159e-09] [ 7.46784939e-09 -1.32639278e-09 -3.75867159e-09] [-7.46784939e-09 1.32639278e-09 -3.75867159e-09] [-1.32639278e-09 -7.46784939e-09 3.75867159e-09] [ 1.32639278e-09 7.46784939e-09 3.75867159e-09] [-7.46784939e-09 -1.32639278e-09 3.75867159e-09] [ 7.46784939e-09 1.32639278e-09 3.75867159e-09] [ 1.32639278e-09 -7.46784939e-09 -3.75867159e-09] [-1.32639278e-09 7.46784939e-09 -3.75867159e-09]] stress = [ 2.05033361e-10 2.05033361e-10 1.60607431e-10 7.84890331e-28 1.11010842e-48 -2.06248012e-62] energy per atom = -6.655315599185072 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0