element(s): ['Cu', 'Pd'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.015'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.015, 0, 0], [0, 3.015, 0], [0, 0, 3.015]] ========================================= Step Time Energy fmax BFGS: 0 11:27:09 -7.421409 0.043011 BFGS: 1 11:27:09 -7.421478 0.032017 BFGS: 2 11:27:09 -7.421564 0.000009 BFGS: 3 11:27:09 -7.421564 0.000000 Minimization converged after 3 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.8389781591627687e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Pd'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.0113752129348796, -6.821759165923329e-33, -1.784675714234206e-37], [-6.821715930352349e-33, 3.0113752129348796, 8.238929453468297e-24], [-1.99086135339775e-33, 8.238929454832894e-24, 3.0113752129348796]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.83897816e-10 1.83897816e-10 1.83897816e-10 2.18930858e-26 -3.39805752e-34 -2.92148690e-50] energy per atom = -3.710781944919676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0