element(s): ['C', 'Si'] AFLOW prototype label: AB_cF8_216_a_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3792'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.3792, 0, 0], [0, 4.3792, 0], [0, 0, 4.3792]] ========================================= Step Time Energy fmax BFGS: 0 12:18:20 -50.991562 0.198942 BFGS: 1 12:18:20 -50.993193 0.183566 BFGS: 2 12:18:20 -51.002396 0.003963 BFGS: 3 12:18:20 -51.002400 0.000077 BFGS: 4 12:18:20 -51.002400 0.000000 BFGS: 5 12:18:20 -51.002400 0.000000 Minimization converged after 5 steps. Maximum force component: 7.34370801805506e-31 eV/Angstrom Maximum stress component: 2.2850945784692582e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si'] basis = [[2.23259770e-37 1.92713643e-60 1.52218784e-60] [2.18948372e-37 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[4.3594564106872316, 5.8172408560180845e-34, -4.261244862423631e-34], [-5.890390116419489e-33, 4.3594564106872316, 6.494994182209305e-20], [1.169168725596687e-33, 6.494994182209306e-20, 4.3594564106872316]]) forces = [[-2.42015546e-65 1.79114830e-32 2.66856614e-52] [ 3.58229659e-32 3.58229659e-32 3.58229659e-32] [ 1.79114830e-32 3.58229659e-32 5.33713228e-52] [ 3.58229659e-32 3.58229659e-32 1.79114830e-32] [ 1.43291864e-31 1.97026313e-31 -2.86583728e-31] [ 3.22406693e-31 5.37344489e-32 3.58229659e-32] [ 1.43291864e-31 3.58229659e-32 2.50760762e-31] [ 7.16459319e-32 3.22406693e-31 7.34370802e-31]] stress = [-2.28509458e-14 -2.28509458e-14 -2.28509458e-14 -1.25503654e-31 -3.45960544e-65 -5.05594149e-63] energy per atom = -6.375300000000433 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0