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 16:14:48 -97.453348 0.017669 BFGS: 1 16:14:48 -97.453361 0.017317 BFGS: 2 16:14:48 -97.453686 0.000144 BFGS: 3 16:14:48 -97.453686 0.000001 BFGS: 4 16:14:49 -97.453686 0.000000 Minimization converged after 4 steps. Maximum force component: 2.3006194698017183e-31 eV/Angstrom Maximum stress component: 8.133323429584205e-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 4.77442907e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.42436655e-34] [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([[6.58759149581003, 2.650705862470163e-33, 3.927721500452463e-34], [-9.355440715924742e-34, 6.58759149581003, 3.0376955211324306e-22], [2.507618707002706e-34, 3.037695521138668e-22, 6.58759149581003]]) forces = [[-1.01497918e-32 5.41322228e-32 -1.42097085e-31] [-1.15030973e-31 2.30061947e-31 -2.02995836e-32] [ 1.38713821e-31 2.70661114e-32 -1.60705036e-32] [-1.21797501e-31 -2.70661114e-32 5.75154867e-32] [-1.35330557e-32 -4.73656950e-32 -2.70661114e-32] [-1.48863613e-31 8.45815982e-32 -3.38326393e-32] [ 1.94537676e-32 5.83613027e-32 -2.36828475e-32] [ 6.76652785e-33 7.44318064e-32 -6.76652785e-32] [ 1.01497918e-31 8.45815982e-32 -3.38326393e-32] [-1.18414237e-31 1.01497918e-31 -7.10485424e-32] [ 7.02027265e-32 -1.07207176e-31 4.05991671e-32] [ 9.47313899e-32 3.38326393e-32 3.38326393e-32] [-6.76652785e-33 5.41322228e-32 -5.41322228e-32] [ 9.47313899e-32 3.38326393e-32 -1.77621356e-31] [-4.73656950e-32 -6.76652785e-32 -1.52246877e-31] [ 1.56475957e-32 7.35859904e-32 -6.76652785e-32] [-4.65198790e-33 4.65198790e-33 6.76652785e-33] [-1.26872397e-33 2.11453995e-33 4.22907991e-33] [-3.38326393e-33 -8.45815982e-34 2.53744794e-33] [ 8.45815982e-34 5.81498487e-33 2.53744794e-33] [ 3.38326393e-33 -3.38326393e-33 1.26872397e-33] [-3.80617192e-33 1.90308596e-33 -3.38326393e-33] [-4.86344189e-33 -2.32599395e-33 2.53744794e-33] [-6.76652785e-33 2.96035594e-33 -1.69163196e-33]] stress = [ 8.13332343e-12 8.13332343e-12 8.13332343e-12 5.98879961e-28 5.91733153e-36 -2.14364202e-52] energy per atom = -4.060570241619974 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0