element(s): ['C'] AFLOW prototype label: A_hP4_194_bc Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4677', '3.3769097'] model name: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 8.3332]] ========================================= Step Time Energy fmax BFGS: 0 15:22:47 -23.637922 0.7763 BFGS: 1 15:22:47 -23.654151 0.6867 BFGS: 2 15:22:47 -23.701775 0.2592 BFGS: 3 15:22:47 -23.709119 0.0195 BFGS: 4 15:22:47 -23.709160 0.0005 BFGS: 5 15:22:47 -23.709160 0.0000 BFGS: 6 15:22:47 -23.709160 0.0000 Minimization converged after 6 steps. Maximum force component: 5.947478050532518e-32 eV/Angstrom Maximum stress component: 4.003838015869013e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C'] basis = [[0.00000000e+00 2.02178906e-36 2.50000000e-01] [0.00000000e+00 4.11472707e-37 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.412583718592565, -8.010076042390571e-18, 2.530313419218179e-40], [-1.2062918592962826, 2.0893587890578873, 1.0121192436877162e-39], [-1.6511664946469826e-36, -8.581589150566957e-36, 8.333199999999998]]) forces = [[ 5.94747805e-032 -1.97463620e-049 -3.29701314e-066] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-5.94747805e-032 1.97463620e-049 -3.29702562e-066] [ 1.30656361e-102 6.79058843e-102 -6.59403876e-066]] stress = [-4.00383802e-12 -4.00383802e-12 5.86895272e-64 -1.20229638e-44 -8.92246873e-45 -1.44782255e-27] energy per atom = -5.92728991412539 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0