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_1990_SiC__MO_444207127575_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 09:43:38 -416.775084 0.496905 BFGS: 1 09:43:38 -416.825154 0.298246 BFGS: 2 09:43:39 -416.864111 0.244136 BFGS: 3 09:43:39 -416.870528 0.241479 BFGS: 4 09:43:39 -416.898516 0.228765 BFGS: 5 09:43:39 -416.909605 0.223057 BFGS: 6 09:43:40 -416.922829 0.214795 BFGS: 7 09:43:40 -416.936787 0.205981 BFGS: 8 09:43:40 -416.955697 0.200743 BFGS: 9 09:43:40 -416.974423 0.175388 BFGS: 10 09:43:41 -416.992970 0.156715 BFGS: 11 09:43:41 -417.010764 0.150655 BFGS: 12 09:43:42 -417.027808 0.157742 BFGS: 13 09:43:42 -417.044405 0.155192 BFGS: 14 09:43:42 -417.060630 0.143500 BFGS: 15 09:43:43 -417.076155 0.146202 BFGS: 16 09:43:43 -417.090214 0.140161 BFGS: 17 09:43:43 -417.101522 0.108401 BFGS: 18 09:43:44 -417.107510 0.046942 BFGS: 19 09:43:45 -417.108893 0.039864 BFGS: 20 09:43:45 -417.110252 0.023235 BFGS: 21 09:43:46 -417.110569 0.019214 BFGS: 22 09:43:46 -417.110946 0.013572 BFGS: 23 09:43:46 -417.111190 0.014665 BFGS: 24 09:43:47 -417.111433 0.017283 BFGS: 25 09:43:47 -417.111652 0.016381 BFGS: 26 09:43:47 -417.111855 0.013145 BFGS: 27 09:43:48 -417.111996 0.010351 BFGS: 28 09:43:48 -417.112100 0.008982 BFGS: 29 09:43:48 -417.112187 0.009174 BFGS: 30 09:43:48 -417.112254 0.008543 BFGS: 31 09:43:49 -417.112290 0.008713 BFGS: 32 09:43:50 -417.112309 0.009410 BFGS: 33 09:43:50 -417.112329 0.009928 BFGS: 34 09:43:51 -417.112353 0.010090 BFGS: 35 09:43:51 -417.112375 0.009627 BFGS: 36 09:43:51 -417.112390 0.008812 BFGS: 37 09:43:51 -417.112400 0.008100 BFGS: 38 09:43:51 -417.112411 0.007534 BFGS: 39 09:43:51 -417.112426 0.007145 BFGS: 40 09:43:51 -417.112444 0.007019 BFGS: 41 09:43:52 -417.112469 0.007137 BFGS: 42 09:43:52 -417.112502 0.007341 BFGS: 43 09:43:52 -417.112547 0.007348 BFGS: 44 09:43:52 -417.112603 0.007771 BFGS: 45 09:43:52 -417.112665 0.007432 BFGS: 46 09:43:52 -417.112723 0.006618 BFGS: 47 09:43:53 -417.112767 0.005141 BFGS: 48 09:43:54 -417.112798 0.005795 BFGS: 49 09:43:54 -417.112825 0.005976 BFGS: 50 09:43:54 -417.112854 0.004635 BFGS: 51 09:43:55 -417.112882 0.005277 BFGS: 52 09:43:55 -417.112902 0.003515 BFGS: 53 09:43:55 -417.112912 0.002275 BFGS: 54 09:43:55 -417.112918 0.002563 BFGS: 55 09:43:56 -417.112925 0.002836 BFGS: 56 09:43:56 -417.112933 0.003264 BFGS: 57 09:43:56 -417.112939 0.002384 BFGS: 58 09:43:56 -417.112943 0.001397 BFGS: 59 09:43:56 -417.112945 0.000779 BFGS: 60 09:43:56 -417.112945 0.000283 BFGS: 61 09:43:56 -417.112945 0.000144 BFGS: 62 09:43:56 -417.112946 0.000125 BFGS: 63 09:43:56 -417.112946 0.000123 BFGS: 64 09:43:57 -417.112946 0.000118 BFGS: 65 09:43:57 -417.112946 0.000113 BFGS: 66 09:43:57 -417.112946 0.000108 BFGS: 67 09:43:57 -417.112946 0.000101 BFGS: 68 09:43:58 -417.112946 0.000091 BFGS: 69 09:43:58 -417.112946 0.000102 BFGS: 70 09:43:58 -417.112946 0.000114 BFGS: 71 09:43:59 -417.112946 0.000125 BFGS: 72 09:43:59 -417.112946 0.000102 BFGS: 73 09:44:00 -417.112946 0.000077 BFGS: 74 09:44:00 -417.112946 0.000048 BFGS: 75 09:44:01 -417.112946 0.000031 BFGS: 76 09:44:01 -417.112946 0.000018 BFGS: 77 09:44:01 -417.112946 0.000007 BFGS: 78 09:44:02 -417.112946 0.000003 BFGS: 79 09:44:02 -417.112946 0.000001 BFGS: 80 09:44:02 -417.112946 0.000000 BFGS: 81 09:44:03 -417.112946 0.000000 BFGS: 82 09:44:03 -417.112946 0.000000 BFGS: 83 09:44:04 -417.112946 0.000000 BFGS: 84 09:44:04 -417.112946 0.000000 BFGS: 85 09:44:04 -417.112946 0.000000 BFGS: 86 09:44:05 -417.112946 0.000000 Minimization converged after 86 steps. Maximum force component: 7.3280168105469e-09 eV/Angstrom Maximum stress component: 4.603396268965678e-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 = [[0.00000000e+00 1.44720604e-01 2.50000000e-01] [0.00000000e+00 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 5.78035572e-37] [1.03140679e-01 5.00000000e-01 5.00000000e-01] [6.03140679e-01 1.38122874e-16 7.60994839e-37] [3.96859321e-01 1.38122874e-16 5.00000000e-01] [1.03140679e-01 5.00000000e-01 8.25784781e-37] [8.96859321e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.51865250e-01 5.59726500e-01] [0.00000000e+00 2.48134750e-01 5.97264998e-02] [1.98847010e-37 7.51865250e-01 9.40273500e-01] [2.55390210e-37 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] [4.18904886e-37 5.78831219e-01 6.31977644e-01] [2.30261431e-37 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([[16.718686440603655, 8.403686501813568e-38, 0.0], [-2.9899304457129132e-36, 12.766557214259189, 0.0], [0.0, 0.0, 9.944301194927313]]) forces = [[-9.27389084e-46 3.95981312e-09 0.00000000e+00] [ 9.27389084e-46 -3.95981312e-09 -3.83040549e-32] [-9.27389084e-46 3.95981312e-09 0.00000000e+00] [ 9.27389084e-46 -3.95981312e-09 5.74560823e-33] [-1.34134131e-10 -6.74228319e-49 -1.53216220e-31] [ 1.34134131e-10 6.74228319e-49 0.00000000e+00] [-1.34134131e-10 -6.74228319e-49 0.00000000e+00] [ 1.34134131e-10 6.74228319e-49 0.00000000e+00] [ 1.34134131e-10 6.74228319e-49 1.47470611e-31] [-1.34134131e-10 -6.74228319e-49 0.00000000e+00] [ 1.34134131e-10 6.74228319e-49 4.90291903e-31] [-1.34134131e-10 -6.74228319e-49 0.00000000e+00] [ 4.12147441e-31 -2.45401869e-09 4.45213110e-09] [-4.12147441e-31 2.45401869e-09 4.45213110e-09] [-4.12147441e-31 -2.45401869e-09 -4.45213110e-09] [ 4.12147441e-31 2.45401869e-09 -4.45213110e-09] [ 4.12147441e-31 -2.45401869e-09 4.45213110e-09] [-5.74731705e-46 2.45401869e-09 4.45213110e-09] [-4.12147441e-31 -2.45401869e-09 -4.45213110e-09] [ 4.12147441e-31 2.45401869e-09 -4.45213110e-09] [-9.06562451e-46 3.87088650e-09 6.70224872e-10] [ 9.06562451e-46 -3.87088650e-09 6.70224872e-10] [-2.06073721e-31 3.87088650e-09 -6.70224872e-10] [ 9.06562451e-46 -3.87088650e-09 -6.70224872e-10] [-9.06562451e-46 3.87088650e-09 6.70224872e-10] [ 9.06562451e-46 -3.87088650e-09 6.70224872e-10] [-2.06073721e-31 3.87088650e-09 -6.70224872e-10] [ 9.06562451e-46 -3.87088650e-09 -6.70224872e-10] [ 9.50575434e-11 9.00984865e-10 0.00000000e+00] [-9.50575434e-11 -9.00984865e-10 0.00000000e+00] [-9.50575434e-11 9.00984865e-10 0.00000000e+00] [ 9.50575434e-11 -9.00984865e-10 0.00000000e+00] [ 9.50575434e-11 9.00984865e-10 0.00000000e+00] [-9.50575434e-11 -9.00984865e-10 0.00000000e+00] [-9.50575434e-11 9.00984865e-10 0.00000000e+00] [ 9.50575434e-11 -9.00984865e-10 0.00000000e+00] [ 7.32801681e-09 3.21901832e-10 0.00000000e+00] [-7.32801681e-09 -3.21901832e-10 -4.90291903e-31] [-7.32801681e-09 3.21901832e-10 9.80583805e-31] [ 7.32801681e-09 -3.21901832e-10 3.06432439e-31] [ 7.32801681e-09 3.21901832e-10 0.00000000e+00] [-7.32801681e-09 -3.21901832e-10 -2.45145951e-31] [-7.32801681e-09 3.21901832e-10 9.80583805e-31] [ 7.32801681e-09 -3.21901832e-10 6.74151366e-31] [ 1.97448672e-09 -1.71318989e-09 2.02175522e-10] [-1.97448672e-09 1.71318989e-09 2.02175522e-10] [-1.97448672e-09 -1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 -1.71318989e-09 2.02175522e-10] [-1.97448672e-09 1.71318989e-09 2.02175522e-10] [-1.97448672e-09 -1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 1.71318989e-09 -2.02175522e-10] [-1.97448672e-09 1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 -1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 1.71318989e-09 2.02175522e-10] [-1.97448672e-09 -1.71318989e-09 2.02175522e-10] [-1.97448672e-09 1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 -1.71318989e-09 -2.02175522e-10] [ 1.97448672e-09 1.71318989e-09 2.02175522e-10] [-1.97448672e-09 -1.71318989e-09 2.02175522e-10] [ 3.38692195e-09 3.02466852e-10 3.30402440e-09] [-3.38692195e-09 -3.02466852e-10 3.30402440e-09] [-3.38692195e-09 3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 -3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 3.02466852e-10 3.30402440e-09] [-3.38692195e-09 -3.02466852e-10 3.30402440e-09] [-3.38692195e-09 3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 -3.02466852e-10 -3.30402440e-09] [-3.38692195e-09 -3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 -3.02466852e-10 3.30402440e-09] [-3.38692195e-09 3.02466852e-10 3.30402440e-09] [-3.38692195e-09 -3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 3.02466852e-10 -3.30402440e-09] [ 3.38692195e-09 -3.02466852e-10 3.30402440e-09] [-3.38692195e-09 3.02466852e-10 3.30402440e-09] [-4.43587633e-09 2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 -2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 2.82596027e-09 2.25563821e-09] [-4.43587633e-09 -2.82596027e-09 2.25563821e-09] [-4.43587633e-09 2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 -2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 2.82596027e-09 2.25563821e-09] [-4.43587633e-09 -2.82596027e-09 2.25563821e-09] [ 4.43587633e-09 -2.82596027e-09 2.25563821e-09] [-4.43587633e-09 2.82596027e-09 2.25563821e-09] [-4.43587633e-09 -2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 -2.82596027e-09 2.25563821e-09] [-4.43587633e-09 2.82596027e-09 2.25563821e-09] [-4.43587633e-09 -2.82596027e-09 -2.25563821e-09] [ 4.43587633e-09 2.82596027e-09 -2.25563821e-09]] stress = [ 4.02443982e-11 4.60339627e-11 -3.10208645e-11 0.00000000e+00 0.00000000e+00 -4.61992046e-34] energy per atom = -4.533836365202243 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0