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: Tersoff_LAMMPS_Tersoff_1990_SiC__MO_444207127575_000 ==== 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 14:35:55 -119.526184 0.4939 BFGS: 1 14:35:55 -119.536268 0.3008 BFGS: 2 14:35:55 -119.542741 0.2947 BFGS: 3 14:35:55 -119.548080 0.2602 BFGS: 4 14:35:55 -119.553731 0.2163 BFGS: 5 14:35:55 -119.557265 0.1690 BFGS: 6 14:35:55 -119.562403 0.2018 BFGS: 7 14:35:55 -119.566590 0.1332 BFGS: 8 14:35:55 -119.567528 0.0318 BFGS: 9 14:35:55 -119.567610 0.0180 BFGS: 10 14:35:55 -119.567627 0.0165 BFGS: 11 14:35:55 -119.567672 0.0171 BFGS: 12 14:35:55 -119.567733 0.0191 BFGS: 13 14:35:55 -119.567792 0.0157 BFGS: 14 14:35:55 -119.567813 0.0058 BFGS: 15 14:35:56 -119.567816 0.0007 BFGS: 16 14:35:56 -119.567816 0.0000 BFGS: 17 14:35:56 -119.567816 0.0000 BFGS: 18 14:35:56 -119.567816 0.0000 BFGS: 19 14:35:56 -119.567816 0.0000 Minimization converged after 19 steps. Maximum force component: 2.21809908483063e-09 eV/Angstrom Maximum stress component: 7.367769988978391e-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'] basis = [[6.30240225e-37 3.02360718e-37 4.68750000e-02] [0.00000000e+00 0.00000000e+00 5.46875000e-01] [7.01886538e-35 1.32920019e-35 9.53125000e-01] [0.00000000e+00 0.00000000e+00 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([[2.514679093770302, -3.2138575830103063e-19, 8.9883068398824e-34], [-1.257339546885151, 2.177775977570712, 1.7977472999327836e-33], [5.879466982517422e-33, 1.697866530401906e-32, 16.425815057958623]]) forces = [[-2.06638753e-32 3.22117937e-31 -4.03653359e-11] [ 8.26555011e-32 4.29490582e-31 -4.03653359e-11] [-3.30622004e-31 2.86327055e-31 4.03653359e-11] [-1.65311002e-31 -2.86327055e-31 4.03653359e-11] [ 8.26555011e-32 -1.43163527e-31 -1.00227988e-09] [-4.13277505e-32 -7.15817637e-32 -1.00227988e-09] [-4.13277505e-32 7.15817637e-32 1.00227988e-09] [ 3.58756714e-43 1.03601401e-42 1.00227988e-09] [ 1.42580739e-30 -7.51608519e-31 2.21809908e-09] [-7.43899510e-31 1.43163527e-31 2.21809908e-09] [-8.26555011e-32 1.43163527e-31 -2.21809908e-09] [ 9.91866013e-31 -5.72654110e-31 -2.21809908e-09] [ 6.19916258e-32 -1.07372646e-31 -1.38211387e-10] [-6.61244009e-31 -1.42863139e-43 -1.38211387e-10] [ 1.03319376e-31 1.07372646e-31 1.38211387e-10] [ 8.26555011e-32 -1.43163527e-31 1.38211387e-10]] stress = [-7.36776999e-11 -7.36776999e-11 3.64173070e-11 -1.10263128e-32 6.36604460e-33 1.04500427e-26] energy per atom = -7.472988510456415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0