element(s): ['C', 'Pt'] 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: ['4.7065'] model name: MEAM_LAMMPS_JeongLee_2020_PtC__MO_716623333967_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 216 cell = [[4.7065, 0, 0], [0, 4.7065, 0], [0, 0, 4.7065]] ========================================= Step Time Energy fmax BFGS: 0 19:06:15 -49.672538 0.485677 BFGS: 1 19:06:15 -49.681889 0.412957 BFGS: 2 19:06:15 -49.706943 0.015215 BFGS: 3 19:06:15 -49.706979 0.000502 BFGS: 4 19:06:15 -49.706979 0.000001 BFGS: 5 19:06:15 -49.706979 0.000000 Minimization converged after 5 steps. Maximum force component: 9.726570084417914e-32 eV/Angstrom Maximum stress component: 2.0288127764376093e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[2.56794087e-34 5.13518625e-34 2.56743639e-34] [5.13582750e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.54231870e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.13548377e-34] [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([[4.7346786837789345, 3.471816412337788e-33, -1.068570065491191e-32], [-3.336216777487393e-33, 4.7346786837789345, 1.954523981735674e-19], [-1.2074863373099292e-32, 1.954523981735652e-19, 4.7346786837789345]]) forces = [[ 2.21966962e-65 3.89062803e-32 -1.94531402e-32] [-6.33187429e-65 1.94531402e-32 1.94531402e-32] [ 3.59040451e-65 1.94531402e-32 -1.94531402e-32] [-9.72657008e-33 3.89062803e-32 1.94531402e-32] [ 3.89062803e-32 -2.91797103e-32 -5.59277780e-32] [-6.80859906e-32 3.89062803e-32 -3.89062803e-32] [-9.11865945e-32 -7.78125607e-32 9.72657008e-32] [-7.78125607e-32 -9.72657008e-33 7.78125607e-32]] stress = [-2.02881278e-12 -2.02881278e-12 -2.02881278e-12 -1.35644479e-27 -1.37460983e-34 -4.59979197e-50] energy per atom = -6.213372354888675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0