element(s): ['Al', 'Cu'] 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: ['3.6765'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5]] spacegroup = 221 cell = [[3.6765, 0, 0], [0, 3.6765, 0], [0, 0, 3.6765]] ========================================= Step Time Energy fmax BFGS: 0 14:42:14 -14.488681 0.410140 BFGS: 1 14:42:14 -14.495669 0.384958 BFGS: 2 14:42:14 -14.536603 0.157094 BFGS: 3 14:42:14 -14.544155 0.012753 BFGS: 4 14:42:14 -14.544203 0.000359 BFGS: 5 14:42:14 -14.544204 0.000001 BFGS: 6 14:42:14 -14.544204 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.6302691068145065e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.73165839e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.84446740e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.7572108351432423, -1.0892339302613989e-33, -1.8787398788605565e-33], [-3.832309297676819e-33, 3.7572108351432423, -7.76674350032563e-19], [5.923571283829034e-34, -7.766743500325603e-19, 3.7572108351432423]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [3.63026911e-12 3.63026911e-12 3.63026911e-12 3.24762096e-28 4.36575472e-34 5.34856889e-51] energy per atom = -3.636050875721398 =============================================== 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.