element(s): ['Cr', 'Ni'] 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: ['6.5911'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.5911, 0, 0], [0, 6.5911, 0], [0, 0, 6.5911]] ========================================= Step Time Energy fmax BFGS: 0 20:12:50 -97.453348 0.0177 BFGS: 1 20:12:50 -97.453361 0.0173 BFGS: 2 20:12:50 -97.453686 0.0001 BFGS: 3 20:12:50 -97.453686 0.0000 BFGS: 4 20:12:50 -97.453686 0.0000 Minimization converged after 4 steps. Maximum force component: 3.0787701728228876e-31 eV/Angstrom Maximum stress component: 8.133954637870276e-12 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', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] 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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 1.09135216e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+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([[6.587591495810031, 1.55924350126707e-34, -8.860497397690455e-34], [4.677698411454097e-34, 6.587591495810031, 1.1077796852076623e-22], [2.5680075287762884e-34, 1.1077796852076632e-22, 6.587591495810031]]) forces = [[-3.38326393e-32 1.69163196e-32 1.35330557e-32] [ 2.22978238e-31 -1.09956078e-32 2.75736010e-31] [-1.13339342e-31 -2.36828475e-32 -3.98254466e-55] [-3.38326393e-33 3.07877017e-31 5.07489589e-32] [ 1.18414237e-31 -1.08264446e-31 1.31947293e-31] [ 2.19912155e-32 8.79648621e-32 8.79648621e-32] [-3.38326393e-32 -6.76652785e-32 1.35330557e-32] [-2.02995836e-32 -1.18414237e-31 -1.69163196e-32] [-6.76652785e-32 1.38713821e-31 1.72546460e-31] [ 6.76652785e-33 4.82115109e-32 1.18414237e-31] [ 2.02995836e-32 -4.73656950e-32 -8.11983342e-32] [-1.77621356e-31 -2.28370315e-32 -2.36828475e-32] [-1.60705036e-32 -1.56475957e-32 -2.63132415e-55] [ 1.35330557e-32 -1.69163196e-31 2.52053163e-31] [ 6.42820146e-32 -2.14837259e-31 1.38713821e-31] [-2.02995836e-32 -6.08987507e-32 8.11983342e-32] [-2.32599395e-33 1.11013348e-33 -8.45815982e-34] [ 2.96035594e-33 -6.87225485e-34 -1.69163196e-33] [ 8.90749956e-33 7.40088984e-33 1.69163196e-33] [ 2.96035594e-33 -1.12070618e-32 8.45815982e-33] [ 1.43788717e-32 6.85903898e-33 1.69163196e-33] [ 2.53744794e-33 -8.03525182e-33 -1.69163196e-33] [ 1.09956078e-32 5.92071187e-33 1.22643317e-32] [-4.22907991e-33 1.18414237e-32 1.86079516e-32]] stress = [ 8.13395464e-12 8.13395464e-12 8.13395464e-12 9.35295577e-28 7.10079783e-35 -1.13466819e-50] energy per atom = -4.0605702416199785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0