element(s): ['C'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.5727'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]] ========================================= Step Time Energy fmax BFGS: 0 17:26:10 -58.948466 0.2103 BFGS: 1 17:26:10 -58.950284 0.1932 BFGS: 2 17:26:10 -58.959996 0.0040 BFGS: 3 17:26:10 -58.960000 0.0001 BFGS: 4 17:26:10 -58.960000 0.0000 BFGS: 5 17:26:10 -58.960000 0.0000 Minimization converged after 5 steps. Maximum force component: 8.402086339771755e-32 eV/Angstrom Maximum stress component: 3.2701979739403415e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.92591861e-34 0.00000000e+00 3.65257360e-34] [7.70370019e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.49253856e-34] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[3.5564777043860274, -3.943121755997977e-34, 3.593719320164654e-35], [-5.776470977381091e-34, 3.5564777043860274, -2.001646959841071e-20], [-4.2937294147257756e-35, -2.0016469598410734e-20, 3.5564777043860274]]) forces = [[ 7.30616203e-33 -1.82654051e-32 4.01838912e-32] [-2.55715671e-32 5.48139160e-32 1.09592431e-32] [-3.65308102e-32 2.92246481e-32 -2.19184861e-32] [ 1.46123241e-32 -8.03677824e-32 8.40208634e-32] [ 2.19184861e-32 1.27857836e-32 7.30616203e-33] [ 3.65308102e-32 7.30616203e-33 1.55255943e-32] [-4.74900532e-32 2.55715671e-32 3.28777292e-32] [ 2.92246481e-32 1.09592431e-32 -6.16805091e-53]] stress = [-3.27019797e-14 -3.27019797e-14 -3.27019797e-14 2.36310750e-32 -2.02751250e-65 -2.03890050e-64] energy per atom = -7.370000002075269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0