element(s): ['Al', 'Cu'] AFLOW prototype label: AB3_cF16_225_a_bc Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8417'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25]] spacegroup = 225 cell = [[5.8417, 0, 0], [0, 5.8417, 0], [0, 0, 5.8417]] ========================================= Step Time Energy fmax BFGS: 0 12:16:53 -57.801959 0.557416 BFGS: 1 12:16:53 -57.815117 0.544175 BFGS: 2 12:16:53 -57.890436 0.459715 BFGS: 3 12:16:53 -57.952937 0.373361 BFGS: 4 12:16:54 -58.002375 0.285628 BFGS: 5 12:16:54 -58.038581 0.197001 BFGS: 6 12:16:54 -58.061454 0.107935 BFGS: 7 12:16:54 -58.070961 0.018853 BFGS: 8 12:16:54 -58.071260 0.000036 BFGS: 9 12:16:54 -58.071260 0.000000 BFGS: 10 12:16:54 -58.071260 0.000000 Minimization converged after 10 steps. Maximum force component: 6.609432866679718e-31 eV/Angstrom Maximum stress component: 8.004954940869214e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [6.89049969e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 4.59366646e-49 0.00000000e+00] [6.89049969e-49 5.00000000e-01 0.00000000e+00] [4.78795288e-68 0.00000000e+00 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.958009984437143, 2.996837520609314e-32, -1.798469718975199e-32], [8.82494151212973e-33, 5.958009984437143, -1.844114889197896e-18], [-2.774367299386053e-32, -1.8441148891978538e-18, 5.958009984437143]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.44793810e-32 1.83595357e-31 1.00594956e-31] [ 1.42286402e-31 -1.19336982e-31 -5.31661556e-31] [-4.58988394e-32 2.08074738e-31 -2.32554119e-31] [ 1.77475512e-31 -1.00786201e-31 -1.52996131e-31] [-2.01954893e-31 1.71355667e-31 6.60943287e-31] [-1.81300415e-31 -3.32766585e-31 -2.14194584e-31] [-1.83595357e-31 -2.90692649e-31 -9.17976787e-33] [-1.74798080e-31 1.40756441e-31 1.04419860e-31]] stress = [-8.00495494e-16 -8.00495494e-16 -8.00495494e-16 2.29362302e-31 1.53927182e-63 -4.68553000e-65] energy per atom = -3.6294537699133076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0