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_KimJungLee_2009_FeTiC__MO_110119204723_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 15:24:38 -58.948466 0.210270 BFGS: 1 15:24:38 -58.950284 0.193201 BFGS: 2 15:24:38 -58.959996 0.004003 BFGS: 3 15:24:38 -58.960000 0.000074 BFGS: 4 15:24:38 -58.960000 0.000000 BFGS: 5 15:24:38 -58.960000 0.000000 Minimization converged after 5 steps. Maximum force component: 8.182901253488247e-31 eV/Angstrom Maximum stress component: 3.2748794790580106e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.29679283e-32 7.00127563e-33] [5.13581318e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.97078042e-33] [5.00000000e-01 3.33827862e-33 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([[3.5564776064889276, 1.3986934841615788e-34, 1.6172956569796682e-35], [-1.5229743352161525e-34, 3.5564776064889276, 4.615410354380513e-24], [-2.0012293798303554e-34, 4.6154103555425396e-24, 3.5564776064889276]]) forces = [[-1.46123237e-32 -8.18290125e-31 -2.04572531e-31] [ 3.65308092e-31 1.64388641e-31 5.04125167e-31] [-3.21471121e-31 1.16898589e-31 2.70327988e-31] [-2.37450260e-31 -1.71694803e-31 -3.21471121e-31] [ 4.67594357e-31 1.42470156e-31 1.84890306e-55] [-1.09592428e-31 7.30616183e-32 2.33797179e-31] [-7.67146993e-32 6.28329918e-31 -3.58001930e-31] [-8.76739420e-32 -2.33797179e-31 -3.36083444e-31]] stress = [-3.27487948e-14 -3.27487948e-14 -3.27487948e-14 -7.39269073e-30 -4.48927815e-64 2.71526424e-64] energy per atom = -7.370000002510695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0