element(s): ['Mo', '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: ['3.9672'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.9672, 0, 0], [0, 3.9672, 0], [0, 0, 3.9672]] ========================================= Step Time Energy fmax BFGS: 0 14:42:14 -23.818303 0.350996 BFGS: 1 14:42:14 -23.823030 0.277082 BFGS: 2 14:42:14 -23.830478 0.017469 BFGS: 3 14:42:14 -23.830506 0.000758 BFGS: 4 14:42:14 -23.830506 0.000002 BFGS: 5 14:42:14 -23.830506 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.309259820763059e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.67287144e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.9446437713533578, -8.039797606227688e-36, -6.404996343287272e-33], [-2.0917576541104653e-33, 3.9446437713533578, -2.178645044909589e-19], [-1.1545613502833262e-32, -2.1786450449095476e-19, 3.9446437713533578]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.30925982e-11 -1.30925982e-11 -1.30925982e-11 -1.17414933e-28 1.32024226e-34 -3.42919012e-51] energy per atom = -5.957626458262058 =============================================== 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.