element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:46:46 -224.090031 0.4959 BFGS: 1 15:46:46 -224.116509 0.3651 BFGS: 2 15:46:46 -224.125727 0.3795 BFGS: 3 15:46:47 -224.129917 0.3616 BFGS: 4 15:46:47 -224.140301 0.3217 BFGS: 5 15:46:47 -224.154946 0.2618 BFGS: 6 15:46:47 -224.165531 0.1867 BFGS: 7 15:46:47 -224.173408 0.1248 BFGS: 8 15:46:47 -224.179681 0.1233 BFGS: 9 15:46:47 -224.185660 0.1250 BFGS: 10 15:46:47 -224.188217 0.0858 BFGS: 11 15:46:47 -224.188646 0.0319 BFGS: 12 15:46:47 -224.188706 0.0300 BFGS: 13 15:46:47 -224.188778 0.0277 BFGS: 14 15:46:47 -224.188959 0.0344 BFGS: 15 15:46:47 -224.189238 0.0470 BFGS: 16 15:46:47 -224.189520 0.0382 BFGS: 17 15:46:47 -224.189637 0.0146 BFGS: 18 15:46:47 -224.189655 0.0019 BFGS: 19 15:46:47 -224.189655 0.0001 BFGS: 20 15:46:47 -224.189655 0.0000 BFGS: 21 15:46:47 -224.189655 0.0000 BFGS: 22 15:46:47 -224.189655 0.0000 BFGS: 23 15:46:47 -224.189655 0.0000 Minimization converged after 23 steps. Maximum force component: 2.070702764348879e-09 eV/Angstrom Maximum stress component: 8.744103812052067e-10 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', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 0.00000000e+00 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333333e-03] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.5146790936620866, 2.0167124813974137e-18, 1.1811586144223759e-17], [-1.2573395468310429, 2.177775977476994, -1.1831678146450257e-17], [-7.541882835718823e-17, -8.465631723936976e-17, 30.798403229728603]]) forces = [[-4.68376725e-27 -5.25673908e-27 1.91258494e-09] [ 4.68423563e-27 5.25659592e-27 -1.91258494e-09] [-4.68407032e-27 -5.25678680e-27 1.91258494e-09] [ 4.68373970e-27 5.25678680e-27 -1.91258494e-09] [-4.68396011e-27 -5.25678680e-27 1.91258494e-09] [ 4.68386368e-27 5.25685839e-27 -1.91258494e-09] [-3.15521736e-27 -3.54230555e-27 1.28857007e-09] [ 3.15496940e-27 3.54178061e-27 -1.28857007e-09] [-3.15516226e-27 -3.54221011e-27 1.28857007e-09] [ 3.15499695e-27 3.54192378e-27 -1.28857007e-09] [-3.15510716e-27 -3.54249643e-27 1.28857007e-09] [ 3.15510716e-27 3.54192378e-27 -1.28857007e-09] [-4.64242694e-27 -5.20988554e-27 1.89555674e-09] [ 4.64223408e-27 5.20950377e-27 -1.89555674e-09] [-4.64281266e-27 -5.21017187e-27 1.89555674e-09] [ 4.64198611e-27 5.20988554e-27 -1.89555674e-09] [-4.64257847e-27 -5.21017187e-27 1.89555674e-09] [ 4.64248204e-27 5.20998098e-27 -1.89555674e-09] [-5.07121259e-27 -5.69131365e-27 2.07070276e-09] [ 5.07101973e-27 5.69179086e-27 -2.07070276e-09] [-5.07082687e-27 -5.69159998e-27 2.07070276e-09] [ 5.07101973e-27 5.69155226e-27 -2.07070276e-09] [-5.07093707e-27 -5.69140909e-27 2.07070276e-09] [ 5.07115749e-27 5.69179086e-27 -2.07070276e-09] [-1.58699605e-27 -1.78040863e-27 6.47825975e-10] [ 1.58688584e-27 1.78040863e-27 -6.47825975e-10] [-1.58738177e-27 -1.78012230e-27 6.47825975e-10] [ 1.58685829e-27 1.78055179e-27 -6.47825975e-10] [-1.58705115e-27 -1.78031318e-27 6.47825975e-10] [ 1.58683073e-27 1.78031318e-27 -6.47825975e-10]] stress = [-5.17290272e-10 -5.17290272e-10 -8.74410381e-10 -1.24444940e-25 2.11801481e-25 1.87300528e-25] energy per atom = -7.472988510456388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0