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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_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 15:34:07 -416.775082 0.496905 BFGS: 1 15:34:07 -416.825153 0.298246 BFGS: 2 15:34:08 -416.864109 0.244135 BFGS: 3 15:34:08 -416.870526 0.241479 BFGS: 4 15:34:08 -416.898515 0.228765 BFGS: 5 15:34:09 -416.909603 0.223057 BFGS: 6 15:34:09 -416.922828 0.214795 BFGS: 7 15:34:09 -416.936786 0.205981 BFGS: 8 15:34:10 -416.955695 0.200743 BFGS: 9 15:34:10 -416.974422 0.175388 BFGS: 10 15:34:10 -416.992968 0.156715 BFGS: 11 15:34:10 -417.010763 0.150655 BFGS: 12 15:34:11 -417.027806 0.157742 BFGS: 13 15:34:11 -417.044403 0.155192 BFGS: 14 15:34:11 -417.060629 0.143499 BFGS: 15 15:34:12 -417.076153 0.146202 BFGS: 16 15:34:12 -417.090212 0.140161 BFGS: 17 15:34:12 -417.101520 0.108401 BFGS: 18 15:34:13 -417.107508 0.046942 BFGS: 19 15:34:13 -417.108891 0.039864 BFGS: 20 15:34:13 -417.110250 0.023235 BFGS: 21 15:34:14 -417.110567 0.019214 BFGS: 22 15:34:14 -417.110945 0.013572 BFGS: 23 15:34:14 -417.111188 0.014665 BFGS: 24 15:34:14 -417.111431 0.017283 BFGS: 25 15:34:15 -417.111650 0.016381 BFGS: 26 15:34:15 -417.111853 0.013145 BFGS: 27 15:34:15 -417.111994 0.010351 BFGS: 28 15:34:16 -417.112098 0.008982 BFGS: 29 15:34:16 -417.112186 0.009174 BFGS: 30 15:34:16 -417.112253 0.008543 BFGS: 31 15:34:17 -417.112288 0.008713 BFGS: 32 15:34:17 -417.112308 0.009410 BFGS: 33 15:34:17 -417.112327 0.009928 BFGS: 34 15:34:18 -417.112351 0.010090 BFGS: 35 15:34:18 -417.112373 0.009627 BFGS: 36 15:34:18 -417.112388 0.008812 BFGS: 37 15:34:19 -417.112399 0.008100 BFGS: 38 15:34:19 -417.112410 0.007534 BFGS: 39 15:34:19 -417.112424 0.007145 BFGS: 40 15:34:19 -417.112443 0.007019 BFGS: 41 15:34:20 -417.112467 0.007137 BFGS: 42 15:34:20 -417.112501 0.007341 BFGS: 43 15:34:20 -417.112545 0.007348 BFGS: 44 15:34:21 -417.112601 0.007771 BFGS: 45 15:34:21 -417.112664 0.007432 BFGS: 46 15:34:21 -417.112721 0.006618 BFGS: 47 15:34:21 -417.112765 0.005141 BFGS: 48 15:34:22 -417.112796 0.005795 BFGS: 49 15:34:22 -417.112824 0.005976 BFGS: 50 15:34:22 -417.112853 0.004635 BFGS: 51 15:34:23 -417.112881 0.005277 BFGS: 52 15:34:23 -417.112900 0.003515 BFGS: 53 15:34:23 -417.112910 0.002275 BFGS: 54 15:34:23 -417.112916 0.002563 BFGS: 55 15:34:24 -417.112923 0.002836 BFGS: 56 15:34:24 -417.112931 0.003264 BFGS: 57 15:34:24 -417.112938 0.002384 BFGS: 58 15:34:25 -417.112941 0.001397 BFGS: 59 15:34:25 -417.112943 0.000779 BFGS: 60 15:34:25 -417.112944 0.000283 BFGS: 61 15:34:26 -417.112944 0.000144 BFGS: 62 15:34:26 -417.112944 0.000125 BFGS: 63 15:34:26 -417.112944 0.000123 BFGS: 64 15:34:27 -417.112944 0.000118 BFGS: 65 15:34:27 -417.112944 0.000113 BFGS: 66 15:34:27 -417.112944 0.000108 BFGS: 67 15:34:28 -417.112944 0.000101 BFGS: 68 15:34:28 -417.112944 0.000091 BFGS: 69 15:34:29 -417.112944 0.000102 BFGS: 70 15:34:29 -417.112944 0.000114 BFGS: 71 15:34:29 -417.112944 0.000125 BFGS: 72 15:34:30 -417.112944 0.000102 BFGS: 73 15:34:30 -417.112944 0.000077 BFGS: 74 15:34:30 -417.112944 0.000048 BFGS: 75 15:34:30 -417.112944 0.000031 BFGS: 76 15:34:31 -417.112944 0.000018 BFGS: 77 15:34:31 -417.112944 0.000007 BFGS: 78 15:34:32 -417.112944 0.000003 BFGS: 79 15:34:32 -417.112944 0.000001 BFGS: 80 15:34:33 -417.112944 0.000000 BFGS: 81 15:34:33 -417.112944 0.000000 BFGS: 82 15:34:33 -417.112944 0.000000 BFGS: 83 15:34:34 -417.112944 0.000000 BFGS: 84 15:34:35 -417.112944 0.000000 BFGS: 85 15:34:35 -417.112944 0.000000 BFGS: 86 15:34:35 -417.112944 0.000000 Minimization converged after 86 steps. Maximum force component: 7.327915243354745e-09 eV/Angstrom Maximum stress component: 4.603414882112485e-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 7.70825894e-34] [6.03140679e-01 1.38122874e-16 5.00000000e-01] [8.96859321e-01 5.00000000e-01 7.70020662e-34] [1.03140679e-01 5.00000000e-01 5.00000000e-01] [6.03140679e-01 1.38122874e-16 0.00000000e+00] [3.96859321e-01 1.38122874e-16 5.00000000e-01] [1.03140679e-01 5.00000000e-01 0.00000000e+00] [8.96859321e-01 5.00000000e-01 5.00000000e-01] [7.35500680e-37 7.51865250e-01 5.59726499e-01] [5.57140104e-37 2.48134750e-01 5.97264990e-02] [0.00000000e+00 7.51865250e-01 9.40273501e-01] [0.00000000e+00 2.48134750e-01 4.40273501e-01] [5.00000000e-01 2.51865250e-01 5.59726499e-01] [5.00000000e-01 7.48134750e-01 5.97264990e-02] [5.00000000e-01 2.51865250e-01 9.40273501e-01] [5.00000000e-01 7.48134750e-01 4.40273501e-01] [0.00000000e+00 5.78831218e-01 6.31977644e-01] [0.00000000e+00 4.21168782e-01 1.31977644e-01] [0.00000000e+00 5.78831218e-01 8.68022356e-01] [1.65432140e-37 4.21168782e-01 3.68022356e-01] [5.00000000e-01 7.88312182e-02 6.31977644e-01] [5.00000000e-01 9.21168782e-01 1.31977644e-01] [5.00000000e-01 7.88312182e-02 8.68022356e-01] [5.00000000e-01 9.21168782e-01 3.68022356e-01] [1.15918228e-01 4.48994453e-02 2.50000000e-01] [8.84081772e-01 9.55100555e-01 7.50000000e-01] [8.84081772e-01 4.48994453e-02 2.50000000e-01] [1.15918228e-01 9.55100555e-01 7.50000000e-01] [6.15918228e-01 5.44899445e-01 2.50000000e-01] [3.84081772e-01 4.55100555e-01 7.50000000e-01] [3.84081772e-01 5.44899445e-01 2.50000000e-01] [6.15918228e-01 4.55100555e-01 7.50000000e-01] [4.29563105e-01 3.72298800e-01 2.50000000e-01] [5.70436895e-01 6.27701200e-01 7.50000000e-01] [5.70436895e-01 3.72298800e-01 2.50000000e-01] [4.29563105e-01 6.27701200e-01 7.50000000e-01] [9.29563105e-01 8.72298800e-01 2.50000000e-01] [7.04368952e-02 1.27701200e-01 7.50000000e-01] [7.04368952e-02 8.72298800e-01 2.50000000e-01] [9.29563105e-01 1.27701200e-01 7.50000000e-01] [6.19078860e-01 2.87118274e-01 4.40365192e-01] [3.80921140e-01 7.12881726e-01 9.40365192e-01] [3.80921140e-01 2.87118274e-01 5.96348084e-02] [6.19078860e-01 7.12881726e-01 5.59634808e-01] [1.19078860e-01 7.87118274e-01 4.40365192e-01] [8.80921140e-01 2.12881726e-01 9.40365192e-01] [8.80921140e-01 7.87118274e-01 5.96348084e-02] [1.19078860e-01 2.12881726e-01 5.59634808e-01] [3.80921140e-01 7.12881726e-01 5.59634808e-01] [6.19078860e-01 2.87118274e-01 5.96348084e-02] [6.19078860e-01 7.12881726e-01 9.40365192e-01] [3.80921140e-01 2.87118274e-01 4.40365192e-01] [8.80921140e-01 2.12881726e-01 5.59634808e-01] [1.19078860e-01 7.87118274e-01 5.96348084e-02] [1.19078860e-01 2.12881726e-01 9.40365192e-01] [8.80921140e-01 7.87118274e-01 4.40365192e-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 5.82813301e-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 5.82813301e-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 5.82813301e-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 5.82813301e-02] [3.08078475e-01 4.17964428e-01 9.41718670e-01] [6.91921525e-01 5.82035572e-01 4.41718670e-01]] cellpar = Cell([[16.718686541458776, -7.459057495933064e-39, 0.0], [-9.422867501485086e-37, 12.766557285806241, 0.0], [0.0, 0.0, 9.944301250996451]]) forces = [[-2.92266751e-46 3.95977150e-09 0.00000000e+00] [ 2.92266751e-46 -3.95977150e-09 -4.90291905e-31] [-2.92266751e-46 3.95977150e-09 9.80583811e-31] [ 2.92266751e-46 -3.95977150e-09 -4.90291905e-31] [-1.34121388e-10 5.98383814e-50 2.45145953e-31] [ 1.34121388e-10 6.29439871e-31 2.45145953e-31] [-1.34121388e-10 1.57359968e-31 2.45145953e-31] [ 1.34121388e-10 3.14719936e-31 4.90291905e-31] [ 1.34121388e-10 -5.98383814e-50 7.35437858e-31] [-1.34121388e-10 6.29439871e-31 -4.90291905e-31] [ 1.34121388e-10 -5.98383814e-50 6.74151370e-31] [-1.34121388e-10 3.14719936e-31 -4.90291905e-31] [ 3.29717955e-30 -2.45400286e-09 4.45198099e-09] [-3.29717955e-30 2.45400286e-09 4.45198099e-09] [ 1.64858977e-30 -2.45400286e-09 -4.45198099e-09] [-1.81127483e-46 2.45400286e-09 -4.45198099e-09] [ 3.29717955e-30 -2.45400286e-09 4.45198099e-09] [-3.29717955e-30 2.45400286e-09 4.45198099e-09] [ 1.64858977e-30 -2.45400286e-09 -4.45198099e-09] [-1.81127483e-46 2.45400286e-09 -4.45198099e-09] [-8.24294887e-31 3.87082865e-09 6.70161426e-10] [ 8.24294887e-31 -3.87082865e-09 6.70161426e-10] [-8.24294887e-31 3.87082865e-09 -6.70161426e-10] [ 1.64858977e-30 -3.87082865e-09 -6.70161426e-10] [-8.24294887e-31 3.87082865e-09 6.70161426e-10] [ 8.24294887e-31 -3.87082865e-09 6.70161426e-10] [-8.24294887e-31 3.87082865e-09 -6.70161426e-10] [ 1.64858977e-30 -3.87082865e-09 -6.70161426e-10] [ 9.52449187e-11 9.01058509e-10 0.00000000e+00] [-9.52449187e-11 -9.01058509e-10 0.00000000e+00] [-9.52449187e-11 9.01058509e-10 0.00000000e+00] [ 9.52449187e-11 -9.01058509e-10 0.00000000e+00] [ 9.52449187e-11 9.01058509e-10 -3.06432441e-31] [-9.52449187e-11 -9.01058509e-10 2.45145953e-31] [-9.52449187e-11 9.01058509e-10 -1.83859465e-31] [ 9.52449187e-11 -9.01058509e-10 2.45145953e-31] [ 7.32791524e-09 3.21940700e-10 0.00000000e+00] [-7.32791524e-09 -3.21940700e-10 -2.45145953e-31] [-7.32791524e-09 3.21940700e-10 0.00000000e+00] [ 7.32791524e-09 -3.21940700e-10 1.07251354e-31] [ 7.32791524e-09 3.21940700e-10 0.00000000e+00] [-7.32791524e-09 -3.21940700e-10 -6.12864882e-32] [-7.32791524e-09 3.21940700e-10 0.00000000e+00] [ 7.32791524e-09 -3.21940700e-10 2.45145953e-31] [ 1.97461664e-09 -1.71346047e-09 2.02287995e-10] [-1.97461664e-09 1.71346047e-09 2.02287995e-10] [-1.97461664e-09 -1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 -1.71346047e-09 2.02287995e-10] [-1.97461664e-09 1.71346047e-09 2.02287995e-10] [-1.97461664e-09 -1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 1.71346047e-09 -2.02287995e-10] [-1.97461664e-09 1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 -1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 1.71346047e-09 2.02287995e-10] [-1.97461664e-09 -1.71346047e-09 2.02287995e-10] [-1.97461664e-09 1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 -1.71346047e-09 -2.02287995e-10] [ 1.97461664e-09 1.71346047e-09 2.02287995e-10] [-1.97461664e-09 -1.71346047e-09 2.02287995e-10] [ 3.38688426e-09 3.02533176e-10 3.30411244e-09] [-3.38688426e-09 -3.02533176e-10 3.30411244e-09] [-3.38688426e-09 3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 -3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 3.02533176e-10 3.30411244e-09] [-3.38688426e-09 -3.02533176e-10 3.30411244e-09] [-3.38688426e-09 3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 -3.02533176e-10 -3.30411244e-09] [-3.38688426e-09 -3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 -3.02533176e-10 3.30411244e-09] [-3.38688426e-09 3.02533176e-10 3.30411244e-09] [-3.38688426e-09 -3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 3.02533176e-10 -3.30411244e-09] [ 3.38688426e-09 -3.02533176e-10 3.30411244e-09] [-3.38688426e-09 3.02533176e-10 3.30411244e-09] [-4.43589365e-09 2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 -2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 2.82589672e-09 2.25556098e-09] [-4.43589365e-09 -2.82589672e-09 2.25556098e-09] [-4.43589365e-09 2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 -2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 2.82589672e-09 2.25556098e-09] [-4.43589365e-09 -2.82589672e-09 2.25556098e-09] [ 4.43589365e-09 -2.82589672e-09 2.25556098e-09] [-4.43589365e-09 2.82589672e-09 2.25556098e-09] [-4.43589365e-09 -2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 -2.82589672e-09 2.25556098e-09] [-4.43589365e-09 2.82589672e-09 2.25556098e-09] [-4.43589365e-09 -2.82589672e-09 -2.25556098e-09] [ 4.43589365e-09 2.82589672e-09 -2.25556098e-09]] stress = [ 4.02434801e-11 4.60341488e-11 -3.10228434e-11 0.00000000e+00 0.00000000e+00 -1.84796816e-33] energy per atom = -4.53383634634166 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0