element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 16:49:51 -117.867603 2.225629 BFGS: 1 16:49:51 -117.451495 9.311151 BFGS: 2 16:49:51 -117.890426 1.356675 BFGS: 3 16:49:51 -117.740190 3.647583 BFGS: 4 16:49:51 -117.902264 1.024752 BFGS: 5 16:49:51 -117.867419 1.769619 BFGS: 6 16:49:51 -117.913419 0.193842 BFGS: 7 16:49:51 -117.914075 0.176252 BFGS: 8 16:49:51 -117.916343 0.124050 BFGS: 9 16:49:51 -117.917345 0.132296 BFGS: 10 16:49:51 -117.919306 0.082353 BFGS: 11 16:49:51 -117.919875 0.025501 BFGS: 12 16:49:51 -117.919973 0.008890 BFGS: 13 16:49:51 -117.919978 0.007772 BFGS: 14 16:49:51 -117.919981 0.006858 BFGS: 15 16:49:51 -117.919988 0.005163 BFGS: 16 16:49:51 -117.919995 0.005711 BFGS: 17 16:49:51 -117.919999 0.003079 BFGS: 18 16:49:51 -117.920000 0.000671 BFGS: 19 16:49:51 -117.920000 0.000057 BFGS: 20 16:49:51 -117.920000 0.000003 BFGS: 21 16:49:51 -117.920000 0.000000 BFGS: 22 16:49:51 -117.920000 0.000000 Minimization converged after 22 steps. Maximum force component: 1.951185324422511e-09 eV/Angstrom Maximum stress component: 4.6190632689201133e-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'] basis = [[1.37921915e-35 0.00000000e+00 4.68750000e-02] [0.00000000e+00 5.01532509e-35 5.46875000e-01] [0.00000000e+00 1.28064994e-34 9.53125000e-01] [5.67724320e-35 7.35491739e-36 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.5222498870223458, 4.9194956448702645e-20, 4.679772330930463e-34], [-1.2611249435111729, 2.1843324768537804, 9.354630002916834e-34], [3.0749983320486586e-33, 8.90601902766516e-33, 16.475267271465]]) forces = [[-3.31617388e-31 1.72313449e-30 1.57281965e-11] [ 1.98970433e-30 8.50221454e-45 1.57281965e-11] [ 9.94852165e-31 -1.72313449e-30 -1.57281965e-11] [-1.96897824e-30 -1.18465497e-30 -1.57281965e-11] [-6.63234776e-31 -1.05475035e-42 -1.95118532e-09] [ 6.63234776e-31 -1.14875633e-30 -1.95118532e-09] [ 1.32646955e-30 1.05475036e-42 1.95118532e-09] [-7.25413037e-31 1.07695906e-31 1.95118532e-09] [-2.98455649e-30 -5.74378165e-31 -1.62196723e-09] [-3.02766141e-43 -1.14875633e-30 -1.62196723e-09] [ 3.97940866e-30 8.76785307e-43 1.62196723e-09] [ 1.32646955e-30 1.14875633e-30 1.62196723e-09] [ 1.32646955e-30 1.14875633e-30 4.45017578e-10] [ 8.30595515e-44 2.40562715e-43 4.45017578e-10] [-8.29043470e-31 -1.43594541e-30 -4.45017578e-10] [ 1.32646955e-30 -2.29751266e-30 -4.45017578e-10]] stress = [-2.15689431e-10 -2.15689431e-10 -4.61906327e-10 5.75825860e-40 1.99471832e-40 -3.29404721e-26] energy per atom = -7.369999999995964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0