element(s): ['Al', '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: ['3.8941'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.8941, 0, 0], [0, 3.8941, 0], [0, 0, 3.8941]] ========================================= Step Time Energy fmax BFGS: 0 14:42:14 -20.427463 0.395184 BFGS: 1 14:42:14 -20.433288 0.292962 BFGS: 2 14:42:14 -20.440545 0.008124 BFGS: 3 14:42:14 -20.440550 0.000190 BFGS: 4 14:42:14 -20.440550 0.000000 BFGS: 5 14:42:14 -20.440550 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5396094336149832e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.73673979e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.80307349e-38]] cellpar = Cell([[3.9158071686162352, 9.015821044835446e-33, 4.849366136629615e-34], [3.1477136256862225e-33, 3.9158071686162352, 2.3885517027341945e-21], [-2.744514414741163e-34, 2.3885517027344533e-21, 3.9158071686162352]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.53960943e-13 -1.53960943e-13 -1.53960943e-13 1.67075983e-31 -2.67951758e-34 -9.31993264e-52] energy per atom = -5.110137575486514 =============================================== 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.