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 12:14:07 -316.165209 1.883848 BFGS: 1 12:14:07 -317.124113 1.141870 BFGS: 2 12:14:08 -317.629614 0.781770 BFGS: 3 12:14:08 -317.813206 0.814221 BFGS: 4 12:14:08 -317.947513 0.777148 BFGS: 5 12:14:08 -318.118248 0.713960 BFGS: 6 12:14:08 -318.285108 0.643511 BFGS: 7 12:14:08 -318.450013 0.642605 BFGS: 8 12:14:09 -318.604119 0.639370 BFGS: 9 12:14:09 -318.738606 0.570886 BFGS: 10 12:14:09 -318.846812 0.419356 BFGS: 11 12:14:09 -318.921819 0.262949 BFGS: 12 12:14:09 -318.951784 0.250242 BFGS: 13 12:14:09 -318.989233 0.244996 BFGS: 14 12:14:09 -319.011519 0.236490 BFGS: 15 12:14:10 -319.028973 0.217399 BFGS: 16 12:14:10 -319.037085 0.197999 BFGS: 17 12:14:10 -319.043700 0.178884 BFGS: 18 12:14:10 -319.051710 0.157925 BFGS: 19 12:14:10 -319.063487 0.148001 BFGS: 20 12:14:10 -319.077464 0.144821 BFGS: 21 12:14:11 -319.092472 0.139848 BFGS: 22 12:14:11 -319.107950 0.146018 BFGS: 23 12:14:11 -319.122972 0.138165 BFGS: 24 12:14:11 -319.136614 0.120979 BFGS: 25 12:14:11 -319.148150 0.114913 BFGS: 26 12:14:11 -319.157317 0.108909 BFGS: 27 12:14:12 -319.164718 0.134658 BFGS: 28 12:14:12 -319.172384 0.172708 BFGS: 29 12:14:12 -319.182744 0.207721 BFGS: 30 12:14:12 -319.196443 0.232096 BFGS: 31 12:14:12 -319.212825 0.244007 BFGS: 32 12:14:12 -319.230880 0.243803 BFGS: 33 12:14:13 -319.249582 0.232209 BFGS: 34 12:14:13 -319.267915 0.209747 BFGS: 35 12:14:13 -319.284817 0.176551 BFGS: 36 12:14:13 -319.298930 0.132884 BFGS: 37 12:14:13 -319.308687 0.133844 BFGS: 38 12:14:13 -319.313316 0.142735 BFGS: 39 12:14:13 -319.314283 0.142975 BFGS: 40 12:14:14 -319.316743 0.141993 BFGS: 41 12:14:14 -319.318518 0.140655 BFGS: 42 12:14:14 -319.321644 0.136714 BFGS: 43 12:14:14 -319.325072 0.130395 BFGS: 44 12:14:14 -319.328506 0.123453 BFGS: 45 12:14:14 -319.331978 0.117024 BFGS: 46 12:14:15 -319.335677 0.111001 BFGS: 47 12:14:15 -319.339646 0.105365 BFGS: 48 12:14:15 -319.343877 0.105844 BFGS: 49 12:14:15 -319.348343 0.108662 BFGS: 50 12:14:15 -319.353010 0.110769 BFGS: 51 12:14:16 -319.357843 0.112189 BFGS: 52 12:14:16 -319.362809 0.112954 BFGS: 53 12:14:16 -319.367875 0.113098 BFGS: 54 12:14:16 -319.373011 0.112659 BFGS: 55 12:14:16 -319.378186 0.111674 BFGS: 56 12:14:17 -319.383370 0.110179 BFGS: 57 12:14:17 -319.388534 0.108212 BFGS: 58 12:14:17 -319.393651 0.106371 BFGS: 59 12:14:17 -319.398693 0.104687 BFGS: 60 12:14:18 -319.403634 0.102452 BFGS: 61 12:14:18 -319.408452 0.099719 BFGS: 62 12:14:18 -319.413121 0.096533 BFGS: 63 12:14:18 -319.417622 0.092937 BFGS: 64 12:14:19 -319.421935 0.088969 BFGS: 65 12:14:19 -319.426041 0.084664 BFGS: 66 12:14:19 -319.429925 0.080051 BFGS: 67 12:14:19 -319.433572 0.075158 BFGS: 68 12:14:20 -319.436969 0.070007 BFGS: 69 12:14:20 -319.440104 0.064620 BFGS: 70 12:14:20 -319.442967 0.059011 BFGS: 71 12:14:20 -319.445547 0.053196 BFGS: 72 12:14:21 -319.447836 0.047184 BFGS: 73 12:14:21 -319.449827 0.040980 BFGS: 74 12:14:21 -319.451513 0.034585 BFGS: 75 12:14:21 -319.452886 0.027994 BFGS: 76 12:14:22 -319.453942 0.021187 BFGS: 77 12:14:22 -319.454672 0.014122 BFGS: 78 12:14:22 -319.455071 0.006696 BFGS: 79 12:14:22 -319.455148 0.001334 BFGS: 80 12:14:23 -319.455148 0.000940 BFGS: 81 12:14:23 -319.455149 0.000199 BFGS: 82 12:14:23 -319.455149 0.000103 BFGS: 83 12:14:23 -319.455149 0.000007 BFGS: 84 12:14:24 -319.455149 0.000002 BFGS: 85 12:14:24 -319.455149 0.000001 BFGS: 86 12:14:24 -319.455149 0.000000 BFGS: 87 12:14:24 -319.455149 0.000000 BFGS: 88 12:14:25 -319.455149 0.000000 Minimization converged after 88 steps. Maximum force component: 7.46786999773763e-09 eV/Angstrom Maximum stress component: 2.0503302305653235e-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 9.27631962e-33 1.21075918e-36] [2.54641427e-01 9.26736237e-33 2.91992797e-35] [1.00000000e+00 2.54641427e-01 1.29339898e-35] [1.00000000e+00 7.45358573e-01 0.00000000e+00] [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, 5.400764936671478e-36, 8.565582495803516e-39], [1.3951310064746094e-36, 9.572618580064846, 1.341585439914175e-19], [-1.0559700752027475e-37, 1.3205674346603834e-19, 7.91055426219386]]) forces = [[ 1.93868746e-10 -4.71966535e-31 1.66859295e-49] [-1.93868746e-10 4.71966535e-31 -3.90020437e-31] [ 2.35983267e-31 -1.93868746e-10 -2.52202571e-30] [ 2.82547869e-47 1.93868746e-10 2.71703593e-30] [ 1.93868746e-10 1.09378590e-46 1.73473822e-49] [-1.93868746e-10 4.71966535e-31 -1.66859295e-49] [-2.82547869e-47 -1.93868746e-10 -2.71703593e-30] [ 2.82547869e-47 1.93868746e-10 2.71703593e-30] [-2.86375892e-09 -2.86375892e-09 -1.83489495e-09] [ 2.86375892e-09 2.86375892e-09 -1.83489495e-09] [-2.86375892e-09 2.86375892e-09 1.83489495e-09] [ 2.86375892e-09 -2.86375892e-09 1.83489495e-09] [-2.86375892e-09 -2.86375892e-09 -1.83489495e-09] [ 2.86375892e-09 2.86375892e-09 -1.83489495e-09] [-2.86375892e-09 2.86375892e-09 1.83489495e-09] [ 2.86375892e-09 -2.86375892e-09 1.83489495e-09] [-3.67756708e-09 8.30166430e-10 -3.53787998e-09] [ 3.67756708e-09 -8.30166430e-10 -3.53787998e-09] [ 8.30166430e-10 3.67756708e-09 3.53787998e-09] [-8.30166430e-10 -3.67756708e-09 3.53787998e-09] [ 3.67756708e-09 8.30166430e-10 3.53787998e-09] [-3.67756708e-09 -8.30166430e-10 3.53787998e-09] [-8.30166430e-10 3.67756708e-09 -3.53787998e-09] [ 8.30166430e-10 -3.67756708e-09 -3.53787998e-09] [-3.67756708e-09 8.30166430e-10 -3.53787998e-09] [ 3.67756708e-09 -8.30166430e-10 -3.53787998e-09] [ 8.30166430e-10 3.67756708e-09 3.53787998e-09] [-8.30166430e-10 -3.67756708e-09 3.53787998e-09] [ 3.67756708e-09 8.30166430e-10 3.53787998e-09] [-3.67756708e-09 -8.30166430e-10 3.53787998e-09] [-8.30166430e-10 3.67756708e-09 -3.53787998e-09] [ 8.30166430e-10 -3.67756708e-09 -3.53787998e-09] [ 7.46787000e-09 -1.32639312e-09 -3.75864535e-09] [-7.46787000e-09 1.32639312e-09 -3.75864535e-09] [-1.32639312e-09 -7.46787000e-09 3.75864535e-09] [ 1.32639312e-09 7.46787000e-09 3.75864535e-09] [-7.46787000e-09 -1.32639312e-09 3.75864535e-09] [ 7.46787000e-09 1.32639312e-09 3.75864535e-09] [ 1.32639312e-09 -7.46787000e-09 -3.75864535e-09] [-1.32639312e-09 7.46787000e-09 -3.75864535e-09] [ 7.46787000e-09 -1.32639312e-09 -3.75864535e-09] [-7.46787000e-09 1.32639312e-09 -3.75864535e-09] [-1.32639312e-09 -7.46787000e-09 3.75864535e-09] [ 1.32639312e-09 7.46787000e-09 3.75864535e-09] [-7.46787000e-09 -1.32639312e-09 3.75864535e-09] [ 7.46787000e-09 1.32639312e-09 3.75864535e-09] [ 1.32639312e-09 -7.46787000e-09 -3.75864535e-09] [-1.32639312e-09 7.46787000e-09 -3.75864535e-09]] stress = [2.05033023e-10 2.05033023e-10 1.60607083e-10 5.08389140e-28 1.27289084e-48 4.38916959e-63] energy per atom = -6.655315599185067 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0