element(s): ['Ag', 'Zr'] 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: ['4.4188'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[4.4188, 0, 0], [0, 4.4188, 0], [0, 0, 4.4188]] ========================================= Step Time Energy fmax BFGS: 0 14:42:14 -22.541727 0.220922 BFGS: 1 14:42:14 -22.543662 0.187768 BFGS: 2 14:42:14 -22.548804 0.005606 BFGS: 3 14:42:14 -22.548809 0.000210 BFGS: 4 14:42:14 -22.548809 0.000002 BFGS: 5 14:42:14 -22.548809 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0037813653488006e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.16051865e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.77356189e-37 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[4.442663384006628, 1.1068659978100071e-32, 6.254247417562417e-33], [4.6181910630022723e-32, 4.442663384006628, -4.7908400372029215e-20], [7.149976230537045e-33, -4.7908400372044906e-20, 4.442663384006628]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.00378137e-11 -2.00378137e-11 -2.00378137e-11 -4.22333056e-27 1.04083621e-34 8.11725185e-51] energy per atom = -5.6372022296603035 =============================================== 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.