element(s): ['Co', 'Pt'] AFLOW prototype label: AB3_cP4_221_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: ['3.9054'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.9054, 0, 0], [0, 3.9054, 0], [0, 0, 3.9054]] ========================================= Step Time Energy fmax BFGS: 0 14:42:14 -22.142982 1.550074 BFGS: 1 14:42:14 -22.233906 1.182740 BFGS: 2 14:42:14 -22.344118 0.270926 BFGS: 3 14:42:14 -22.349832 0.015383 BFGS: 4 14:42:14 -22.349851 0.000127 BFGS: 5 14:42:14 -22.349851 0.000000 BFGS: 6 14:42:14 -22.349851 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4140890670200678e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.95297763e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00801567e-34]] cellpar = Cell([[3.8212301756210105, 1.5038511761270398e-32, 1.8664189739437179e-34], [5.496214440134232e-33, 3.8212301756210105, 3.1940756435960165e-18], [1.1865348248965712e-33, 3.1940756435960195e-18, 3.8212301756210105]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.41408907e-14 -1.41408907e-14 -1.41408907e-14 -1.50622964e-31 7.03449323e-35 1.23774545e-51] energy per atom = -5.587462683592368 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "Cu3Au" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.