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 16:12:23 -67.048102 0.425813 BFGS: 1 16:12:23 -67.055745 0.411879 BFGS: 2 16:12:23 -67.108698 0.292844 BFGS: 3 16:12:23 -67.143229 0.166701 BFGS: 4 16:12:23 -67.158641 0.038717 BFGS: 5 16:12:23 -67.159517 0.000106 BFGS: 6 16:12:23 -67.159517 0.000000 BFGS: 7 16:12:23 -67.159517 0.000000 Minimization converged after 7 steps. Maximum force component: 2.7664836832644514e-31 eV/Angstrom Maximum stress component: 3.756110392032978e-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 0.00000000e+00] [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 2.29911330e-49 0.00000000e+00] [2.29911330e-49 5.00000000e-01 0.00000000e+00] [5.74778325e-50 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.952101327818454, -2.2089144872404487e-32, 9.759421465347023e-33], [-2.1204722575490323e-32, 5.952101327818454, 1.033122947007479e-17], [-5.758845431333601e-33, 1.0331229470074782e-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] [ 1.86470171e-31 -1.65071955e-31 -5.96093169e-32] [-9.12290027e-32 -1.45202182e-32 2.10161053e-31] [ 1.82983408e-31 -1.45202182e-31 -2.76648368e-31] [-1.25332410e-31 1.52844402e-33 -4.73817647e-32] [ 1.18454412e-31 5.00565418e-32 -1.89909170e-31] [-1.78636895e-31 7.10726471e-32 6.87799811e-32] [-1.40616850e-31 7.26010911e-32 2.25063383e-31] [ 1.11146539e-31 5.04386528e-32 1.11767469e-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 = [-3.75611039e-14 -3.75611039e-14 -3.75611039e-14 -3.87465337e-32 1.81208514e-35 4.35129288e-53] 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