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 19:02:36 -316.165209 1.8838 BFGS: 1 19:02:37 -317.124113 1.1419 BFGS: 2 19:02:37 -317.629614 0.7818 BFGS: 3 19:02:37 -317.813206 0.8142 BFGS: 4 19:02:38 -317.947513 0.7771 BFGS: 5 19:02:38 -318.118248 0.7140 BFGS: 6 19:02:39 -318.285108 0.6435 BFGS: 7 19:02:39 -318.450013 0.6426 BFGS: 8 19:02:39 -318.604119 0.6394 BFGS: 9 19:02:40 -318.738606 0.5709 BFGS: 10 19:02:40 -318.846812 0.4194 BFGS: 11 19:02:41 -318.921819 0.2629 BFGS: 12 19:02:41 -318.951784 0.2502 BFGS: 13 19:02:42 -318.989233 0.2450 BFGS: 14 19:02:42 -319.011519 0.2365 BFGS: 15 19:02:43 -319.028973 0.2174 BFGS: 16 19:02:44 -319.037085 0.1980 BFGS: 17 19:02:44 -319.043700 0.1789 BFGS: 18 19:02:44 -319.051710 0.1579 BFGS: 19 19:02:45 -319.063487 0.1480 BFGS: 20 19:02:46 -319.077464 0.1448 BFGS: 21 19:02:47 -319.092472 0.1398 BFGS: 22 19:02:48 -319.107950 0.1460 BFGS: 23 19:02:48 -319.122972 0.1382 BFGS: 24 19:02:49 -319.136614 0.1210 BFGS: 25 19:02:50 -319.148150 0.1149 BFGS: 26 19:02:50 -319.157317 0.1089 BFGS: 27 19:02:51 -319.164718 0.1347 BFGS: 28 19:02:52 -319.172384 0.1727 BFGS: 29 19:02:53 -319.182744 0.2077 BFGS: 30 19:02:53 -319.196443 0.2321 BFGS: 31 19:02:56 -319.212825 0.2440 BFGS: 32 19:02:57 -319.230880 0.2438 BFGS: 33 19:02:59 -319.249582 0.2322 BFGS: 34 19:03:00 -319.267915 0.2097 BFGS: 35 19:03:02 -319.284817 0.1766 BFGS: 36 19:03:03 -319.298930 0.1329 BFGS: 37 19:03:04 -319.308687 0.1338 BFGS: 38 19:03:05 -319.313316 0.1427 BFGS: 39 19:03:07 -319.314283 0.1430 BFGS: 40 19:03:07 -319.316743 0.1420 BFGS: 41 19:03:08 -319.318518 0.1407 BFGS: 42 19:03:09 -319.321644 0.1367 BFGS: 43 19:03:10 -319.325072 0.1304 BFGS: 44 19:03:10 -319.328506 0.1235 BFGS: 45 19:03:11 -319.331978 0.1170 BFGS: 46 19:03:12 -319.335677 0.1110 BFGS: 47 19:03:14 -319.339646 0.1054 BFGS: 48 19:03:15 -319.343877 0.1058 BFGS: 49 19:03:16 -319.348343 0.1087 BFGS: 50 19:03:18 -319.353010 0.1108 BFGS: 51 19:03:19 -319.357843 0.1122 BFGS: 52 19:03:20 -319.362809 0.1130 BFGS: 53 19:03:21 -319.367875 0.1131 BFGS: 54 19:03:22 -319.373011 0.1127 BFGS: 55 19:03:23 -319.378186 0.1117 BFGS: 56 19:03:25 -319.383370 0.1102 BFGS: 57 19:03:26 -319.388534 0.1082 BFGS: 58 19:03:27 -319.393651 0.1064 BFGS: 59 19:03:29 -319.398693 0.1047 BFGS: 60 19:03:30 -319.403634 0.1025 BFGS: 61 19:03:31 -319.408452 0.0997 BFGS: 62 19:03:31 -319.413121 0.0965 BFGS: 63 19:03:32 -319.417622 0.0929 BFGS: 64 19:03:33 -319.421935 0.0890 BFGS: 65 19:03:34 -319.426041 0.0847 BFGS: 66 19:03:36 -319.429925 0.0801 BFGS: 67 19:03:38 -319.433572 0.0752 BFGS: 68 19:03:39 -319.436969 0.0700 BFGS: 69 19:03:40 -319.440104 0.0646 BFGS: 70 19:03:41 -319.442967 0.0590 BFGS: 71 19:03:42 -319.445547 0.0532 BFGS: 72 19:03:43 -319.447836 0.0472 BFGS: 73 19:03:44 -319.449827 0.0410 BFGS: 74 19:03:45 -319.451513 0.0346 BFGS: 75 19:03:46 -319.452886 0.0280 BFGS: 76 19:03:46 -319.453942 0.0212 BFGS: 77 19:03:47 -319.454672 0.0141 BFGS: 78 19:03:47 -319.455071 0.0067 BFGS: 79 19:03:48 -319.455148 0.0013 BFGS: 80 19:03:48 -319.455148 0.0009 BFGS: 81 19:03:49 -319.455149 0.0002 BFGS: 82 19:03:50 -319.455149 0.0001 BFGS: 83 19:03:51 -319.455149 0.0000 BFGS: 84 19:03:51 -319.455149 0.0000 BFGS: 85 19:03:52 -319.455149 0.0000 BFGS: 86 19:03:52 -319.455149 0.0000 BFGS: 87 19:03:53 -319.455149 0.0000 BFGS: 88 19:03:53 -319.455149 0.0000 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