element(s): ['Ag', '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: ['3.9751'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ag', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.9751, 0, 0], [0, 3.9751, 0], [0, 0, 3.9751]] ========================================= Step Time Energy fmax BFGS: 0 15:40:03 -19.529889 0.916760 BFGS: 1 15:40:03 -19.562139 0.722409 BFGS: 2 15:40:04 -19.608064 0.124993 BFGS: 3 15:40:04 -19.609278 0.011594 BFGS: 4 15:40:04 -19.609289 0.000145 BFGS: 5 15:40:04 -19.609289 0.000000 BFGS: 6 15:40:04 -19.609289 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.7575416172565756e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ag', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.23612990e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.96511939e-34]] cellpar = Cell([[3.920229898035914, -1.4371777122150867e-32, 2.526152112771525e-33], [-7.308746014181171e-33, 3.920229898035914, 1.0340645049043848e-17], [-4.976413677182598e-33, 1.034064504904385e-17, 3.920229898035914]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.75754162e-13 1.75754162e-13 1.75754162e-13 -3.93908016e-30 1.33673751e-34 -3.21722191e-51] energy per atom = -4.902322304656517 =============================================== 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.