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 14:28:00 -23.637922 0.776330 BFGS: 1 14:28:01 -23.654151 0.686719 BFGS: 2 14:28:01 -23.701775 0.259229 BFGS: 3 14:28:01 -23.709119 0.019515 BFGS: 4 14:28:01 -23.709160 0.000497 BFGS: 5 14:28:01 -23.709160 0.000001 BFGS: 6 14:28:01 -23.709160 0.000000 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 1.53059160e-41 2.50000000e-01] [3.39524726e-36 0.00000000e+00 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, 3.1628931753201256e-41], [-1.2062918592962826, 2.0893587890578873, -1.182361404733329e-40], [-2.063958120486801e-37, -9.518077463238438e-37, 8.333199999999998]]) forces = [[ 5.94747805e-032 -1.97463620e-049 -1.23638149e-066] [ 0.00000000e+000 0.00000000e+000 0.00000000e+000] [-5.94747805e-032 1.97463620e-049 4.12126643e-067] [-2.04150564e-104 -9.41453639e-104 8.24254845e-067]] stress = [-4.00383802e-12 -4.00383802e-12 6.66663599e-65 -1.20192979e-44 -8.92177456e-45 -1.29512663e-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