element(s): ['Al', 'Co', 'Fe'] AFLOW prototype label: AB2C_cF16_225_a_c_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8891'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Co', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.8891, 0, 0], [0, 5.8891, 0], [0, 0, 5.8891]] ========================================= Step Time Energy fmax BFGS: 0 14:09:33 -67.048102 0.4258 BFGS: 1 14:09:33 -67.055745 0.4119 BFGS: 2 14:09:33 -67.108698 0.2928 BFGS: 3 14:09:33 -67.143229 0.1667 BFGS: 4 14:09:33 -67.158641 0.0387 BFGS: 5 14:09:33 -67.159517 0.0001 BFGS: 6 14:09:33 -67.159517 0.0000 BFGS: 7 14:09:33 -67.159517 0.0000 Minimization converged after 7 steps. Maximum force component: 8.253597729076263e-32 eV/Angstrom Maximum stress component: 3.758878910310808e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.29911330e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.29428572e-34] [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] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.99063484e-67 0.00000000e+00] [4.59822660e-49 5.00000000e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.952101327818454, 1.90475115250455e-32, 2.2798903539717084e-32], [2.381479065155086e-32, 5.952101327818454, 1.0331227664774864e-17], [-1.1259165602189615e-32, 1.033122766477487e-17, 5.952101327818454]]) 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] [ 2.08250498e-32 1.71949953e-33 3.20973245e-32] [-1.43291627e-32 -2.59835484e-32 6.53409820e-32] [-2.69388259e-32 1.51889125e-32 2.63656594e-32] [-3.82111006e-33 -3.51542125e-32 -8.24404495e-32] [ 3.11898109e-32 4.90296185e-32 -3.43899905e-32] [ 1.71949953e-33 -3.97395446e-32 8.25359773e-32] [ 1.49023292e-32 -5.19670968e-32 -4.62354317e-32] [ 2.67477704e-32 5.27790827e-32 2.28311326e-32] [ 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]] stress = [-3.75887891e-14 -3.75887891e-14 -3.75887891e-14 -5.42436265e-31 7.24834056e-36 2.75752289e-52] energy per atom = -4.197469804307967 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0