element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 13:16:59 -346.162597 0.271925 BFGS: 1 13:16:59 -346.172414 0.231728 BFGS: 2 13:16:59 -346.177503 0.195884 BFGS: 3 13:16:59 -346.180696 0.187688 BFGS: 4 13:16:59 -346.191534 0.174699 BFGS: 5 13:16:59 -346.202758 0.200499 BFGS: 6 13:17:00 -346.215671 0.154790 BFGS: 7 13:17:00 -346.227407 0.122168 BFGS: 8 13:17:00 -346.236299 0.116731 BFGS: 9 13:17:01 -346.240810 0.085499 BFGS: 10 13:17:02 -346.242806 0.057075 BFGS: 11 13:17:03 -346.243606 0.040405 BFGS: 12 13:17:03 -346.244259 0.046384 BFGS: 13 13:17:04 -346.244768 0.034733 BFGS: 14 13:17:04 -346.245008 0.016510 BFGS: 15 13:17:04 -346.245073 0.010921 BFGS: 16 13:17:05 -346.245099 0.011245 BFGS: 17 13:17:05 -346.245126 0.011132 BFGS: 18 13:17:05 -346.245153 0.010556 BFGS: 19 13:17:06 -346.245175 0.009805 BFGS: 20 13:17:06 -346.245198 0.011191 BFGS: 21 13:17:07 -346.245231 0.013253 BFGS: 22 13:17:07 -346.245275 0.011248 BFGS: 23 13:17:07 -346.245312 0.006973 BFGS: 24 13:17:07 -346.245327 0.006986 BFGS: 25 13:17:08 -346.245332 0.007053 BFGS: 26 13:17:08 -346.245339 0.007032 BFGS: 27 13:17:08 -346.245355 0.006815 BFGS: 28 13:17:09 -346.245389 0.009925 BFGS: 29 13:17:09 -346.245448 0.013006 BFGS: 30 13:17:09 -346.245511 0.010990 BFGS: 31 13:17:09 -346.245541 0.004543 BFGS: 32 13:17:10 -346.245546 0.000770 BFGS: 33 13:17:10 -346.245547 0.000155 BFGS: 34 13:17:10 -346.245547 0.000118 BFGS: 35 13:17:11 -346.245547 0.000065 BFGS: 36 13:17:11 -346.245547 0.000020 BFGS: 37 13:17:11 -346.245547 0.000016 BFGS: 38 13:17:11 -346.245547 0.000014 BFGS: 39 13:17:11 -346.245547 0.000009 BFGS: 40 13:17:12 -346.245547 0.000005 BFGS: 41 13:17:12 -346.245547 0.000002 BFGS: 42 13:17:12 -346.245547 0.000001 BFGS: 43 13:17:12 -346.245547 0.000000 BFGS: 44 13:17:12 -346.245547 0.000000 BFGS: 45 13:17:12 -346.245547 0.000000 BFGS: 46 13:17:13 -346.245547 0.000000 BFGS: 47 13:17:13 -346.245547 0.000000 BFGS: 48 13:17:13 -346.245547 0.000000 BFGS: 49 13:17:13 -346.245547 0.000000 BFGS: 50 13:17:13 -346.245547 0.000000 BFGS: 51 13:17:14 -346.245547 0.000000 BFGS: 52 13:17:14 -346.245547 0.000000 BFGS: 53 13:17:14 -346.245547 0.000000 BFGS: 54 13:17:14 -346.245547 0.000000 BFGS: 55 13:17:14 -346.245547 0.000000 BFGS: 56 13:17:15 -346.245547 0.000000 BFGS: 57 13:17:15 -346.245547 0.000000 BFGS: 58 13:17:15 -346.245547 0.000000 BFGS: 59 13:17:15 -346.245547 0.000000 BFGS: 60 13:17:15 -346.245547 0.000000 BFGS: 61 13:17:15 -346.245547 0.000000 BFGS: 62 13:17:16 -346.245547 0.000000 BFGS: 63 13:17:16 -346.245547 0.000000 BFGS: 64 13:17:16 -346.245547 0.000000 BFGS: 65 13:17:16 -346.245547 0.000000 BFGS: 66 13:17:16 -346.245547 0.000000 BFGS: 67 13:17:17 -346.245547 0.000000 BFGS: 68 13:17:17 -346.245547 0.000000 BFGS: 69 13:17:17 -346.245547 0.000000 BFGS: 70 13:17:17 -346.245547 0.000000 BFGS: 71 13:17:17 -346.245547 0.000000 BFGS: 72 13:17:17 -346.245547 0.000000 BFGS: 73 13:17:17 -346.245547 0.000000 BFGS: 74 13:17:18 -346.245547 0.000000 BFGS: 75 13:17:18 -346.245547 0.000000 BFGS: 76 13:17:18 -346.245547 0.000000 BFGS: 77 13:17:18 -346.245547 0.000000 BFGS: 78 13:17:18 -346.245547 0.000000 BFGS: 79 13:17:19 -346.245547 0.000000 BFGS: 80 13:17:19 -346.245547 0.000000 BFGS: 81 13:17:19 -346.245547 0.000000 BFGS: 82 13:17:19 -346.245547 0.000000 BFGS: 83 13:17:20 -346.245547 0.000000 BFGS: 84 13:17:20 -346.245547 0.000000 BFGS: 85 13:17:20 -346.245547 0.000000 BFGS: 86 13:17:21 -346.245547 0.000000 BFGS: 87 13:17:21 -346.245547 0.000000 BFGS: 88 13:17:21 -346.245547 0.000000 BFGS: 89 13:17:21 -346.245547 0.000000 BFGS: 90 13:17:22 -346.245547 0.000000 BFGS: 91 13:17:22 -346.245547 0.000000 BFGS: 92 13:17:22 -346.245547 0.000000 BFGS: 93 13:17:22 -346.245547 0.000000 BFGS: 94 13:17:22 -346.245547 0.000000 BFGS: 95 13:17:23 -346.245547 0.000000 BFGS: 96 13:17:23 -346.245547 0.000000 BFGS: 97 13:17:23 -346.245547 0.000000 BFGS: 98 13:17:24 -346.245547 0.000000 BFGS: 99 13:17:24 -346.245547 0.000000 BFGS: 100 13:17:24 -346.245547 0.000000 BFGS: 101 13:17:24 -346.245547 0.000000 BFGS: 102 13:17:24 -346.245547 0.000000 BFGS: 103 13:17:25 -346.245547 0.000000 BFGS: 104 13:17:25 -346.245547 0.000000 BFGS: 105 13:17:25 -346.245547 0.000000 BFGS: 106 13:17:25 -346.245547 0.000000 BFGS: 107 13:17:26 -346.245547 0.000000 BFGS: 108 13:17:26 -346.245547 0.000000 BFGS: 109 13:17:26 -346.245547 0.000000 BFGS: 110 13:17:26 -346.245547 0.000000 BFGS: 111 13:17:27 -346.245547 0.000000 BFGS: 112 13:17:27 -346.245547 0.000000 BFGS: 113 13:17:27 -346.245547 0.000000 BFGS: 114 13:17:27 -346.245547 0.000000 BFGS: 115 13:17:28 -346.245547 0.000000 BFGS: 116 13:17:28 -346.245547 0.000000 BFGS: 117 13:17:28 -346.245547 0.000000 BFGS: 118 13:17:28 -346.245547 0.000000 BFGS: 119 13:17:29 -346.245547 0.000000 BFGS: 120 13:17:29 -346.245547 0.000000 BFGS: 121 13:17:29 -346.245547 0.000000 BFGS: 122 13:17:29 -346.245547 0.000000 BFGS: 123 13:17:30 -346.245547 0.000000 BFGS: 124 13:17:30 -346.245547 0.000000 BFGS: 125 13:17:30 -346.245547 0.000000 BFGS: 126 13:17:31 -346.245547 0.000000 BFGS: 127 13:17:31 -346.245547 0.000000 BFGS: 128 13:17:31 -346.245547 0.000000 BFGS: 129 13:17:31 -346.245547 0.000000 BFGS: 130 13:17:31 -346.245547 0.000000 BFGS: 131 13:17:31 -346.245547 0.000000 BFGS: 132 13:17:31 -346.245547 0.000000 BFGS: 133 13:17:32 -346.245547 0.000000 BFGS: 134 13:17:32 -346.245547 0.000000 BFGS: 135 13:17:32 -346.245547 0.000000 BFGS: 136 13:17:32 -346.245547 0.000000 BFGS: 137 13:17:32 -346.245547 0.000000 BFGS: 138 13:17:32 -346.245547 0.000000 BFGS: 139 13:17:33 -346.245547 0.000000 BFGS: 140 13:17:33 -346.245547 0.000000 BFGS: 141 13:17:33 -346.245547 0.000000 BFGS: 142 13:17:34 -346.245547 0.000000 BFGS: 143 13:17:34 -346.245547 0.000000 BFGS: 144 13:17:34 -346.245547 0.000000 BFGS: 145 13:17:35 -346.245547 0.000000 BFGS: 146 13:17:35 -346.245547 0.000000 BFGS: 147 13:17:35 -346.245547 0.000000 BFGS: 148 13:17:35 -346.245547 0.000000 BFGS: 149 13:17:36 -346.245547 0.000000 BFGS: 150 13:17:36 -346.245547 0.000000 BFGS: 151 13:17:36 -346.245547 0.000000 BFGS: 152 13:17:36 -346.245547 0.000000 BFGS: 153 13:17:36 -346.245547 0.000000 Minimization converged after 153 steps. Maximum force component: 1.0013559907188591e-08 eV/Angstrom Maximum stress component: 8.704751633998898e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 0.00000000e+00 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074074e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 7.38645809e-32 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 0.00000000e+00 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 0.00000000e+00 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 0.00000000e+00 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 0.00000000e+00 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 7.38645809e-32 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740746e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 0.00000000e+00 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 0.00000000e+00 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 0.00000000e+00 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 0.00000000e+00 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 0.00000000e+00 4.03151512e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0830003376335235, 9.273131137794172e-19, -1.9776782331095896e-17], [-1.5415001688167618, 2.669956612266632, -7.563846686647689e-17], [-4.375077856376154e-16, -2.1833552364508388e-15, 67.9659993403559]]) forces = [[ 4.01947009e-26 2.00573783e-25 -6.24375026e-09] [ 4.01947009e-26 2.00573783e-25 -6.24375026e-09] [ 4.01947009e-26 2.00573783e-25 -6.24375026e-09] [-4.91764573e-26 -2.45412034e-25 7.63946876e-09] [-4.91764573e-26 -2.45412034e-25 7.63946876e-09] [-4.91764573e-26 -2.45412034e-25 7.63946876e-09] [ 1.33692909e-26 6.67122796e-26 -2.07672590e-09] [ 1.33692909e-26 6.67122796e-26 -2.07672590e-09] [ 1.33698314e-26 6.67122796e-26 -2.07672590e-09] [ 6.44476171e-26 3.21628132e-25 -1.00119822e-08] [ 6.44476171e-26 3.21627196e-25 -1.00119822e-08] [ 6.44476171e-26 3.21628132e-25 -1.00119822e-08] [ 8.67904989e-27 4.33249162e-26 -1.34860967e-09] [ 8.67904989e-27 4.33249162e-26 -1.34860967e-09] [ 8.67904989e-27 4.33249162e-26 -1.34860967e-09] [-5.87169209e-26 -2.93023121e-25 9.12156158e-09] [-5.87169209e-26 -2.93023121e-25 9.12156158e-09] [-5.87169209e-26 -2.93023121e-25 9.12156158e-09] [ 5.66300232e-26 2.82602258e-25 -8.79719808e-09] [ 5.66305636e-26 2.82602258e-25 -8.79719808e-09] [ 5.66300232e-26 2.82602258e-25 -8.79719808e-09] [-2.35591120e-26 -1.17570275e-25 3.65986308e-09] [-2.35591120e-26 -1.17570275e-25 3.65986308e-09] [-2.35591120e-26 -1.17570275e-25 3.65986308e-09] [-9.40428523e-27 -4.69468550e-26 1.46135755e-09] [-9.40428523e-27 -4.69468550e-26 1.46135755e-09] [-9.40428523e-27 -4.69468550e-26 1.46135755e-09] [-2.62139472e-26 -1.30819064e-25 4.07228666e-09] [-2.62139472e-26 -1.30819064e-25 4.07228666e-09] [-2.62139472e-26 -1.30819064e-25 4.07228666e-09] [ 3.65620041e-26 1.82454064e-25 -5.67966962e-09] [ 3.65620041e-26 1.82453128e-25 -5.67966962e-09] [ 3.65620041e-26 1.82454064e-25 -5.67966962e-09] [-5.77176827e-26 -2.88036485e-25 8.96633183e-09] [-5.77176827e-26 -2.88036485e-25 8.96633183e-09] [-5.77176827e-26 -2.88036485e-25 8.96633183e-09] [ 9.85056252e-27 4.91649464e-26 -1.53043400e-09] [ 9.85002206e-27 4.91649464e-26 -1.53043400e-09] [ 9.85056252e-27 4.91649464e-26 -1.53043400e-09] [ 6.44588539e-26 3.21677878e-25 -1.00135599e-08] [ 6.44588539e-26 3.21677878e-25 -1.00135599e-08] [ 6.44588539e-26 3.21677878e-25 -1.00135599e-08] [-1.19414831e-26 -5.95932244e-26 1.85508660e-09] [-1.19414831e-26 -5.95932244e-26 1.85508660e-09] [-1.19414831e-26 -5.95932244e-26 1.85508660e-09] [-5.62667123e-26 -2.80795508e-25 8.74092635e-09] [-5.62667123e-26 -2.80795508e-25 8.74092635e-09] [-5.62667123e-26 -2.80795508e-25 8.74092635e-09] [ 3.19945208e-26 1.59666655e-25 -4.97028774e-09] [ 3.19945208e-26 1.59666655e-25 -4.97028774e-09] [ 3.19945208e-26 1.59666655e-25 -4.97028774e-09] [-3.31868198e-26 -1.65611354e-25 5.15534119e-09] [-3.31868198e-26 -1.65611354e-25 5.15534119e-09] [-3.31868198e-26 -1.65610418e-25 5.15534119e-09]] stress = [-4.72802458e-11 -4.72802458e-11 8.70475163e-11 1.05370189e-25 -1.80053544e-25 6.98009956e-27] energy per atom = -6.411954566869782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0