element(s): ['C', 'Si'] AFLOW prototype label: AB_hR10_160_5a_5a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0941801', '12.271996', '3.542872e-05', '0.13337495', '0.3998564', '0.59988099', '0.86665943', '0.050012085', '0.18339693', '0.44999402', '0.65002301', '0.91667619'] model name: Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.5428720e-05] [0.0000000e+00 0.0000000e+00 1.3337495e-01] [0.0000000e+00 0.0000000e+00 3.9985640e-01] [0.0000000e+00 0.0000000e+00 5.9988099e-01] [0.0000000e+00 0.0000000e+00 8.6665943e-01] [0.0000000e+00 0.0000000e+00 5.0012085e-02] [0.0000000e+00 0.0000000e+00 1.8339693e-01] [0.0000000e+00 0.0000000e+00 4.4999402e-01] [0.0000000e+00 0.0000000e+00 6.5002301e-01] [0.0000000e+00 0.0000000e+00 9.1667619e-01]] spacegroup = 160 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 37.9718]] ========================================= Step Time Energy fmax BFGS: 0 12:12:15 -190.131021 0.260220 BFGS: 1 12:12:16 -190.136480 0.232356 BFGS: 2 12:12:16 -190.139991 0.207576 BFGS: 3 12:12:16 -190.143724 0.185054 BFGS: 4 12:12:16 -190.151428 0.223257 BFGS: 5 12:12:16 -190.160600 0.243997 BFGS: 6 12:12:16 -190.169478 0.158950 BFGS: 7 12:12:16 -190.173793 0.071540 BFGS: 8 12:12:16 -190.174887 0.031788 BFGS: 9 12:12:16 -190.175046 0.013369 BFGS: 10 12:12:16 -190.175088 0.012970 BFGS: 11 12:12:16 -190.175123 0.013255 BFGS: 12 12:12:16 -190.175153 0.011838 BFGS: 13 12:12:16 -190.175169 0.006411 BFGS: 14 12:12:16 -190.175174 0.006626 BFGS: 15 12:12:16 -190.175177 0.006783 BFGS: 16 12:12:16 -190.175183 0.006700 BFGS: 17 12:12:16 -190.175194 0.008744 BFGS: 18 12:12:16 -190.175209 0.008696 BFGS: 19 12:12:16 -190.175218 0.004711 BFGS: 20 12:12:16 -190.175221 0.001031 BFGS: 21 12:12:16 -190.175221 0.000068 BFGS: 22 12:12:16 -190.175221 0.000024 BFGS: 23 12:12:16 -190.175221 0.000013 BFGS: 24 12:12:16 -190.175221 0.000005 BFGS: 25 12:12:16 -190.175221 0.000002 BFGS: 26 12:12:16 -190.175221 0.000002 BFGS: 27 12:12:16 -190.175221 0.000001 BFGS: 28 12:12:16 -190.175221 0.000001 BFGS: 29 12:12:16 -190.175221 0.000001 BFGS: 30 12:12:16 -190.175221 0.000000 BFGS: 31 12:12:16 -190.175221 0.000000 Minimization converged after 31 steps. Maximum force component: 3.132137244010737e-09 eV/Angstrom Maximum stress component: 1.1214746139063725e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.99990943e-01] [6.66666667e-01 3.33333333e-01 3.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66657610e-01] [0.00000000e+00 0.00000000e+00 1.33324277e-01] [6.66666667e-01 3.33333333e-01 4.66657610e-01] [3.33333333e-01 6.66666667e-01 7.99990943e-01] [1.93704530e-18 0.00000000e+00 3.99990943e-01] [6.66666667e-01 3.33333333e-01 7.33324277e-01] [3.33333333e-01 6.66666667e-01 6.66576100e-02] [0.00000000e+00 0.00000000e+00 5.99990943e-01] [6.66666667e-01 3.33333333e-01 9.33324277e-01] [3.33333333e-01 6.66666667e-01 2.66657610e-01] [0.00000000e+00 1.00000000e+00 8.66657610e-01] [6.66666667e-01 3.33333333e-01 1.99990943e-01] [3.33333333e-01 6.66666667e-01 5.33324277e-01] [0.00000000e+00 0.00000000e+00 4.99909434e-02] [6.66666667e-01 3.33333333e-01 3.83324277e-01] [3.33333333e-01 6.66666667e-01 7.16657610e-01] [0.00000000e+00 0.00000000e+00 1.83324277e-01] [6.66666667e-01 3.33333333e-01 5.16657610e-01] [3.33333333e-01 6.66666667e-01 8.49990943e-01] [0.00000000e+00 0.00000000e+00 4.49990943e-01] [6.66666667e-01 3.33333333e-01 7.83324277e-01] [3.33333333e-01 6.66666667e-01 1.16657610e-01] [0.00000000e+00 0.00000000e+00 6.49990943e-01] [6.66666667e-01 3.33333333e-01 9.83324277e-01] [3.33333333e-01 6.66666667e-01 3.16657610e-01] [0.00000000e+00 1.00000000e+00 9.16657610e-01] [6.66666667e-01 3.33333333e-01 2.49990943e-01] [3.33333333e-01 6.66666667e-01 5.83324277e-01]] cellpar = Cell([[3.08251038484295, 3.24111835157615e-19, -1.4307063259716014e-17], [-1.541255192421475, 2.6695323007033394, -5.869369023353542e-17], [-1.760325892619615e-16, -7.133193358469588e-16, 37.752887849005454]]) forces = [[ 1.05919224e-26 4.29205927e-26 -2.27160017e-09] [ 1.05919224e-26 4.29205927e-26 -2.27160017e-09] [ 1.05919224e-26 4.29205927e-26 -2.27160017e-09] [ 1.06033617e-26 4.29669469e-26 -2.27405349e-09] [ 1.06033617e-26 4.29669469e-26 -2.27405349e-09] [ 1.06033617e-26 4.29669469e-26 -2.27405349e-09] [-3.41818482e-29 -1.35854031e-28 7.21493050e-12] [-3.40467553e-29 -1.35854031e-28 7.21493050e-12] [-3.41818482e-29 -1.35971025e-28 7.21493050e-12] [ 7.31903475e-27 2.96646060e-26 -1.56996895e-09] [ 7.31903475e-27 2.96646060e-26 -1.56996895e-09] [ 7.31903475e-27 2.96646060e-26 -1.56996895e-09] [ 2.14980663e-27 8.71144737e-27 -4.61058994e-10] [ 2.14980663e-27 8.71144737e-27 -4.61058994e-10] [ 2.14980663e-27 8.71144737e-27 -4.61058994e-10] [-2.79659309e-27 -1.13323558e-26 5.99772269e-10] [-2.79659309e-27 -1.13323558e-26 5.99772269e-10] [-2.79686328e-27 -1.13321218e-26 5.99772269e-10] [-7.84161249e-27 -3.17757856e-26 1.68175403e-09] [-7.84161249e-27 -3.17757856e-26 1.68175403e-09] [-7.84161249e-27 -3.17757856e-26 1.68175403e-09] [-5.24116600e-27 -2.12382552e-26 1.12404841e-09] [-5.24103090e-27 -2.12384891e-26 1.12404841e-09] [-5.24103090e-27 -2.12383722e-26 1.12404841e-09] [-1.46043988e-26 -5.91799512e-26 3.13213724e-09] [-1.46043988e-26 -5.91799512e-26 3.13213724e-09] [-1.46041286e-26 -5.91801851e-26 3.13213724e-09] [-1.48332435e-28 -5.99977913e-28 3.17542196e-11] [-1.48062250e-28 -5.99743925e-28 3.17542196e-11] [-1.48332435e-28 -5.99977913e-28 3.17542196e-11]] stress = [ 5.73127598e-12 5.73127598e-12 -1.12147461e-11 -3.12568133e-27 5.09694419e-27 6.02903829e-28] energy per atom = -6.33917403029712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0