element(s): ['Cr', 'Fe'] AFLOW prototype label: A2B_cF24_227_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: ['6.5412'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5412, 0, 0], [0, 6.5412, 0], [0, 0, 6.5412]] ========================================= Step Time Energy fmax BFGS: 0 16:12:01 -97.439238 0.763320 BFGS: 1 16:12:01 -97.463974 0.748935 BFGS: 2 16:12:01 -97.571122 0.678469 BFGS: 3 16:12:01 -97.667155 0.600825 BFGS: 4 16:12:01 -97.751032 0.516446 BFGS: 5 16:12:01 -97.821771 0.425733 BFGS: 6 16:12:01 -97.878458 0.329162 BFGS: 7 16:12:01 -97.920252 0.227250 BFGS: 8 16:12:01 -97.946387 0.120441 BFGS: 9 16:12:01 -97.956157 0.009119 BFGS: 10 16:12:01 -97.956212 0.000196 BFGS: 11 16:12:01 -97.956212 0.000000 BFGS: 12 16:12:01 -97.956212 0.000000 Minimization converged after 12 steps. Maximum force component: 1.6233203098071613e-31 eV/Angstrom Maximum stress component: 8.303034423516179e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.34815875e-33 1.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 1.00000000e+00] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01]] cellpar = Cell([[6.654284956584874, -4.41985822778957e-33, 1.783967285820955e-33], [1.8766963984215186e-33, 6.654284956584874, 7.464561097370431e-18], [-1.7289638715635e-33, 7.464561097370439e-18, 6.654284956584874]]) forces = [[-8.20203946e-32 1.07342456e-49 9.56904604e-32] [-2.73401315e-32 -9.56904604e-32 -1.07342456e-49] [-4.44277137e-32 1.61492891e-49 1.43962880e-31] [-4.10101973e-32 2.73401315e-32 1.36700658e-32] [-4.10101973e-32 -6.83503288e-32 2.73401315e-32] [-2.73401315e-32 6.83503288e-32 -6.83503288e-32] [ 6.15152960e-32 3.41751644e-32 -1.02525493e-32] [-1.09360526e-31 2.73401315e-32 5.46802631e-32] [-2.73401315e-32 5.46802631e-32 -6.83503288e-32] [-1.36700658e-32 8.20203946e-32 -6.83503288e-32] [-1.36700658e-32 -2.73401315e-32 2.73401315e-32] [-2.73401315e-32 -2.73401315e-32 1.36700658e-31] [-1.23030592e-31 7.66731826e-50 6.83503288e-32] [ 1.23030592e-31 -4.10101973e-32 9.56904604e-32] [-8.20203946e-32 6.83503288e-32 -6.83503288e-32] [-4.78452302e-32 1.36700658e-32 8.20203946e-32] [ 5.12627466e-32 -2.22138569e-32 -3.41751644e-33] [-1.40781798e-66 -3.41751644e-33 1.70875822e-33] [ 1.70875822e-32 -3.75926809e-32 2.22138569e-32] [ 2.73401315e-32 3.24664062e-32 6.83503288e-33] [-3.75926809e-32 -1.26448108e-31 1.19613075e-32] [-6.15152960e-32 1.46953207e-31 2.05050987e-32] [-1.36700658e-32 -1.62332031e-31 3.93014391e-32] [ 1.36700658e-32 4.95539884e-32 -1.19613075e-32]] stress = [-8.30303442e-13 -8.30303442e-13 -8.30303442e-13 -6.36013146e-30 0.00000000e+00 -5.73757580e-62] energy per atom = -4.0815088430472395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0