element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 16:49:08 -416.775084 0.4969 BFGS: 1 16:49:08 -416.825154 0.2982 BFGS: 2 16:49:08 -416.864111 0.2441 BFGS: 3 16:49:08 -416.870528 0.2415 BFGS: 4 16:49:08 -416.898516 0.2288 BFGS: 5 16:49:08 -416.909605 0.2231 BFGS: 6 16:49:08 -416.922829 0.2148 BFGS: 7 16:49:08 -416.936787 0.2060 BFGS: 8 16:49:08 -416.955697 0.2007 BFGS: 9 16:49:09 -416.974423 0.1754 BFGS: 10 16:49:09 -416.992970 0.1567 BFGS: 11 16:49:09 -417.010764 0.1507 BFGS: 12 16:49:09 -417.027808 0.1577 BFGS: 13 16:49:09 -417.044405 0.1552 BFGS: 14 16:49:09 -417.060630 0.1435 BFGS: 15 16:49:10 -417.076155 0.1462 BFGS: 16 16:49:10 -417.090214 0.1402 BFGS: 17 16:49:10 -417.101522 0.1084 BFGS: 18 16:49:10 -417.107510 0.0469 BFGS: 19 16:49:10 -417.108893 0.0399 BFGS: 20 16:49:11 -417.110252 0.0232 BFGS: 21 16:49:11 -417.110569 0.0192 BFGS: 22 16:49:11 -417.110946 0.0136 BFGS: 23 16:49:11 -417.111190 0.0147 BFGS: 24 16:49:11 -417.111433 0.0173 BFGS: 25 16:49:12 -417.111652 0.0164 BFGS: 26 16:49:12 -417.111855 0.0131 BFGS: 27 16:49:12 -417.111996 0.0104 BFGS: 28 16:49:13 -417.112100 0.0090 BFGS: 29 16:49:13 -417.112187 0.0092 BFGS: 30 16:49:13 -417.112254 0.0085 BFGS: 31 16:49:13 -417.112290 0.0087 BFGS: 32 16:49:14 -417.112309 0.0094 BFGS: 33 16:49:14 -417.112329 0.0099 BFGS: 34 16:49:14 -417.112353 0.0101 BFGS: 35 16:49:14 -417.112375 0.0096 BFGS: 36 16:49:14 -417.112390 0.0088 BFGS: 37 16:49:15 -417.112400 0.0081 BFGS: 38 16:49:15 -417.112411 0.0075 BFGS: 39 16:49:15 -417.112426 0.0071 BFGS: 40 16:49:15 -417.112444 0.0070 BFGS: 41 16:49:16 -417.112469 0.0071 BFGS: 42 16:49:16 -417.112502 0.0073 BFGS: 43 16:49:16 -417.112547 0.0073 BFGS: 44 16:49:16 -417.112603 0.0078 BFGS: 45 16:49:16 -417.112665 0.0074 BFGS: 46 16:49:17 -417.112723 0.0066 BFGS: 47 16:49:17 -417.112767 0.0051 BFGS: 48 16:49:17 -417.112798 0.0058 BFGS: 49 16:49:17 -417.112825 0.0060 BFGS: 50 16:49:18 -417.112854 0.0046 BFGS: 51 16:49:18 -417.112882 0.0053 BFGS: 52 16:49:18 -417.112902 0.0035 BFGS: 53 16:49:18 -417.112912 0.0023 BFGS: 54 16:49:18 -417.112918 0.0026 BFGS: 55 16:49:18 -417.112925 0.0028 BFGS: 56 16:49:18 -417.112933 0.0033 BFGS: 57 16:49:19 -417.112939 0.0024 BFGS: 58 16:49:19 -417.112943 0.0014 BFGS: 59 16:49:19 -417.112945 0.0008 BFGS: 60 16:49:19 -417.112945 0.0003 BFGS: 61 16:49:19 -417.112945 0.0001 BFGS: 62 16:49:19 -417.112946 0.0001 BFGS: 63 16:49:19 -417.112946 0.0001 BFGS: 64 16:49:20 -417.112946 0.0001 BFGS: 65 16:49:20 -417.112946 0.0001 BFGS: 66 16:49:20 -417.112946 0.0001 BFGS: 67 16:49:20 -417.112946 0.0001 BFGS: 68 16:49:20 -417.112946 0.0001 BFGS: 69 16:49:20 -417.112946 0.0001 BFGS: 70 16:49:21 -417.112946 0.0001 BFGS: 71 16:49:21 -417.112946 0.0001 BFGS: 72 16:49:21 -417.112946 0.0001 BFGS: 73 16:49:21 -417.112946 0.0001 BFGS: 74 16:49:21 -417.112946 0.0000 BFGS: 75 16:49:21 -417.112946 0.0000 BFGS: 76 16:49:21 -417.112946 0.0000 BFGS: 77 16:49:22 -417.112946 0.0000 BFGS: 78 16:49:22 -417.112946 0.0000 BFGS: 79 16:49:22 -417.112946 0.0000 BFGS: 80 16:49:22 -417.112946 0.0000 BFGS: 81 16:49:22 -417.112946 0.0000 BFGS: 82 16:49:23 -417.112946 0.0000 BFGS: 83 16:49:23 -417.112946 0.0000 BFGS: 84 16:49:23 -417.112946 0.0000 BFGS: 85 16:49:23 -417.112946 0.0000 BFGS: 86 16:49:23 -417.112946 0.0000 Minimization converged after 86 steps. Maximum force component: 7.327979269829838e-09 eV/Angstrom Maximum stress component: 4.603467113598955e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[1.59795399e-35 1.44720604e-01 2.50000000e-01] [2.76587839e-35 8.55279396e-01 7.50000000e-01] [5.00000000e-01 6.44720604e-01 2.50000000e-01] [5.00000000e-01 3.55279396e-01 7.50000000e-01] [3.96859321e-01 1.38122874e-16 0.00000000e+00] [6.03140679e-01 1.38122874e-16 5.00000000e-01] [8.96859321e-01 5.00000000e-01 0.00000000e+00] [1.03140679e-01 5.00000000e-01 5.00000000e-01] [6.03140679e-01 1.38122874e-16 1.85875044e-36] [3.96859321e-01 1.38122874e-16 5.00000000e-01] [1.03140679e-01 5.00000000e-01 1.47658563e-36] [8.96859321e-01 5.00000000e-01 5.00000000e-01] [1.06847663e-37 7.51865250e-01 5.59726500e-01] [4.25619611e-37 2.48134750e-01 5.97264998e-02] [1.07231459e-36 7.51865250e-01 9.40273500e-01] [0.00000000e+00 2.48134750e-01 4.40273500e-01] [5.00000000e-01 2.51865250e-01 5.59726500e-01] [5.00000000e-01 7.48134750e-01 5.97264998e-02] [5.00000000e-01 2.51865250e-01 9.40273500e-01] [5.00000000e-01 7.48134750e-01 4.40273500e-01] [1.26916562e-36 5.78831219e-01 6.31977644e-01] [0.00000000e+00 4.21168781e-01 1.31977644e-01] [0.00000000e+00 5.78831219e-01 8.68022356e-01] [0.00000000e+00 4.21168781e-01 3.68022356e-01] [5.00000000e-01 7.88312190e-02 6.31977644e-01] [5.00000000e-01 9.21168781e-01 1.31977644e-01] [5.00000000e-01 7.88312190e-02 8.68022356e-01] [5.00000000e-01 9.21168781e-01 3.68022356e-01] [1.15918227e-01 4.48994453e-02 2.50000000e-01] [8.84081773e-01 9.55100555e-01 7.50000000e-01] [8.84081773e-01 4.48994453e-02 2.50000000e-01] [1.15918227e-01 9.55100555e-01 7.50000000e-01] [6.15918227e-01 5.44899445e-01 2.50000000e-01] [3.84081773e-01 4.55100555e-01 7.50000000e-01] [3.84081773e-01 5.44899445e-01 2.50000000e-01] [6.15918227e-01 4.55100555e-01 7.50000000e-01] [4.29563105e-01 3.72298801e-01 2.50000000e-01] [5.70436895e-01 6.27701199e-01 7.50000000e-01] [5.70436895e-01 3.72298801e-01 2.50000000e-01] [4.29563105e-01 6.27701199e-01 7.50000000e-01] [9.29563105e-01 8.72298801e-01 2.50000000e-01] [7.04368952e-02 1.27701199e-01 7.50000000e-01] [7.04368952e-02 8.72298801e-01 2.50000000e-01] [9.29563105e-01 1.27701199e-01 7.50000000e-01] [6.19078860e-01 2.87118275e-01 4.40365191e-01] [3.80921140e-01 7.12881725e-01 9.40365191e-01] [3.80921140e-01 2.87118275e-01 5.96348086e-02] [6.19078860e-01 7.12881725e-01 5.59634809e-01] [1.19078860e-01 7.87118275e-01 4.40365191e-01] [8.80921140e-01 2.12881725e-01 9.40365191e-01] [8.80921140e-01 7.87118275e-01 5.96348086e-02] [1.19078860e-01 2.12881725e-01 5.59634809e-01] [3.80921140e-01 7.12881725e-01 5.59634809e-01] [6.19078860e-01 2.87118275e-01 5.96348086e-02] [6.19078860e-01 7.12881725e-01 9.40365191e-01] [3.80921140e-01 2.87118275e-01 4.40365191e-01] [8.80921140e-01 2.12881725e-01 5.59634809e-01] [1.19078860e-01 7.87118275e-01 5.96348086e-02] [1.19078860e-01 2.12881725e-01 9.40365191e-01] [8.80921140e-01 7.87118275e-01 4.40365191e-01] [6.77016786e-01 1.24983541e-01 3.72479952e-01] [3.22983214e-01 8.75016459e-01 8.72479952e-01] [3.22983214e-01 1.24983541e-01 1.27520048e-01] [6.77016786e-01 8.75016459e-01 6.27520048e-01] [1.77016786e-01 6.24983541e-01 3.72479952e-01] [8.22983214e-01 3.75016459e-01 8.72479952e-01] [8.22983214e-01 6.24983541e-01 1.27520048e-01] [1.77016786e-01 3.75016459e-01 6.27520048e-01] [3.22983214e-01 8.75016459e-01 6.27520048e-01] [6.77016786e-01 1.24983541e-01 1.27520048e-01] [6.77016786e-01 8.75016459e-01 8.72479952e-01] [3.22983214e-01 1.24983541e-01 3.72479952e-01] [8.22983214e-01 3.75016459e-01 6.27520048e-01] [1.77016786e-01 6.24983541e-01 1.27520048e-01] [1.77016786e-01 3.75016459e-01 8.72479952e-01] [8.22983214e-01 6.24983541e-01 3.72479952e-01] [8.08078475e-01 8.20355725e-02 4.41718670e-01] [1.91921525e-01 9.17964428e-01 9.41718670e-01] [1.91921525e-01 8.20355725e-02 5.82813305e-02] [8.08078475e-01 9.17964428e-01 5.58281330e-01] [3.08078475e-01 5.82035572e-01 4.41718670e-01] [6.91921525e-01 4.17964428e-01 9.41718670e-01] [6.91921525e-01 5.82035572e-01 5.82813305e-02] [3.08078475e-01 4.17964428e-01 5.58281330e-01] [1.91921525e-01 9.17964428e-01 5.58281330e-01] [8.08078475e-01 8.20355725e-02 5.82813305e-02] [8.08078475e-01 9.17964428e-01 9.41718670e-01] [1.91921525e-01 8.20355725e-02 4.41718670e-01] [6.91921525e-01 4.17964428e-01 5.58281330e-01] [3.08078475e-01 5.82035572e-01 5.82813305e-02] [3.08078475e-01 4.17964428e-01 9.41718670e-01] [6.91921525e-01 5.82035572e-01 4.41718670e-01]] cellpar = Cell([[16.71868644060366, 4.485154374979584e-37, 0.0], [-5.081699076358277e-37, 12.766557214259189, 0.0], [0.0, 0.0, 9.944301194927313]]) forces = [[ 2.06073721e-31 3.95982521e-09 0.00000000e+00] [-2.06073721e-31 -3.95982521e-09 0.00000000e+00] [-1.57619942e-46 3.95982521e-09 0.00000000e+00] [ 1.57619942e-46 -3.95982521e-09 0.00000000e+00] [-1.34136389e-10 -3.59850289e-48 -2.45145951e-31] [ 1.34136389e-10 3.59850289e-48 0.00000000e+00] [-1.34136389e-10 -3.59850289e-48 2.45145951e-31] [ 1.34136389e-10 3.59850289e-48 0.00000000e+00] [ 1.34136389e-10 3.59850289e-48 2.45145951e-31] [-1.34136389e-10 -3.59850289e-48 0.00000000e+00] [ 1.34136389e-10 3.59850289e-48 -2.45145951e-31] [-1.34136389e-10 -3.59850289e-48 0.00000000e+00] [ 9.76812369e-47 -2.45400816e-09 4.45213787e-09] [-9.76812369e-47 2.45400816e-09 4.45213787e-09] [ 9.76812369e-47 -2.45400816e-09 -4.45213787e-09] [-9.76812369e-47 2.45400816e-09 -4.45213787e-09] [ 9.76812369e-47 -2.45400816e-09 4.45213787e-09] [-9.76812369e-47 2.45400816e-09 4.45213787e-09] [ 9.76812369e-47 -2.45400816e-09 -4.45213787e-09] [-9.76812369e-47 2.45400816e-09 -4.45213787e-09] [-1.54079984e-46 3.87089220e-09 6.70231638e-10] [ 1.54079984e-46 -3.87089220e-09 6.70231638e-10] [-1.54079984e-46 3.87089220e-09 -6.70231638e-10] [ 8.24294882e-31 -3.87089220e-09 -6.70231638e-10] [-1.54079984e-46 3.87089220e-09 6.70231638e-10] [ 1.54079984e-46 -3.87089220e-09 6.70231638e-10] [-1.54079984e-46 3.87089220e-09 -6.70231638e-10] [ 4.12147441e-31 -3.87089220e-09 -6.70231638e-10] [ 9.50839732e-11 9.01012905e-10 0.00000000e+00] [-9.50839732e-11 -9.01012905e-10 0.00000000e+00] [-9.50839732e-11 9.01012905e-10 0.00000000e+00] [ 9.50839732e-11 -9.01012905e-10 0.00000000e+00] [ 9.50839732e-11 9.01012905e-10 0.00000000e+00] [-9.50839732e-11 -9.01012905e-10 0.00000000e+00] [-9.50839732e-11 9.01012905e-10 0.00000000e+00] [ 9.50839732e-11 -9.01012905e-10 0.00000000e+00] [ 7.32797927e-09 3.21914397e-10 -7.35437854e-31] [-7.32797927e-09 -3.21914397e-10 -2.45145951e-31] [-7.32797927e-09 3.21914397e-10 -4.90291903e-31] [ 7.32797927e-09 -3.21914397e-10 4.90291903e-31] [ 7.32797927e-09 3.21914397e-10 -2.45145951e-31] [-7.32797927e-09 -3.21914397e-10 -2.45145951e-31] [-7.32797927e-09 3.21914397e-10 7.35437854e-31] [ 7.32797927e-09 -3.21914397e-10 -6.12864878e-31] [ 1.97449913e-09 -1.71321123e-09 2.02167445e-10] [-1.97449913e-09 1.71321123e-09 2.02167445e-10] [-1.97449913e-09 -1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 -1.71321123e-09 2.02167445e-10] [-1.97449913e-09 1.71321123e-09 2.02167445e-10] [-1.97449913e-09 -1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 1.71321123e-09 -2.02167445e-10] [-1.97449913e-09 1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 -1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 1.71321123e-09 2.02167445e-10] [-1.97449913e-09 -1.71321123e-09 2.02167445e-10] [-1.97449913e-09 1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 -1.71321123e-09 -2.02167445e-10] [ 1.97449913e-09 1.71321123e-09 2.02167445e-10] [-1.97449913e-09 -1.71321123e-09 2.02167445e-10] [ 3.38691564e-09 3.02493636e-10 3.30401867e-09] [-3.38691564e-09 -3.02493636e-10 3.30401867e-09] [-3.38691564e-09 3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 -3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 3.02493636e-10 3.30401867e-09] [-3.38691564e-09 -3.02493636e-10 3.30401867e-09] [-3.38691564e-09 3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 -3.02493636e-10 -3.30401867e-09] [-3.38691564e-09 -3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 -3.02493636e-10 3.30401867e-09] [-3.38691564e-09 3.02493636e-10 3.30401867e-09] [-3.38691564e-09 -3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 3.02493636e-10 -3.30401867e-09] [ 3.38691564e-09 -3.02493636e-10 3.30401867e-09] [-3.38691564e-09 3.02493636e-10 3.30401867e-09] [-4.43584866e-09 2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 -2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 2.82586747e-09 2.25565066e-09] [-4.43584866e-09 -2.82586747e-09 2.25565066e-09] [-4.43584866e-09 2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 -2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 2.82586747e-09 2.25565066e-09] [-4.43584866e-09 -2.82586747e-09 2.25565066e-09] [ 4.43584866e-09 -2.82586747e-09 2.25565066e-09] [-4.43584866e-09 2.82586747e-09 2.25565066e-09] [-4.43584866e-09 -2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 -2.82586747e-09 2.25565066e-09] [-4.43584866e-09 2.82586747e-09 2.25565066e-09] [-4.43584866e-09 -2.82586747e-09 -2.25565066e-09] [ 4.43584866e-09 2.82586747e-09 -2.25565066e-09]] stress = [ 4.02444524e-11 4.60346711e-11 -3.10203969e-11 0.00000000e+00 0.00000000e+00 -9.23984091e-34] energy per atom = -4.533836365202251 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0