element(s): ['Fe', 'Ni'] AFLOW prototype label: A3B_cF16_225_ac_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8545'] model name: EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.25] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.8545, 0, 0], [0, 5.8545, 0], [0, 0, 5.8545]] ========================================= Step Time Energy fmax BFGS: 0 01:39:53 -68.215260 1.2395 BFGS: 1 01:39:53 -68.280077 1.2007 BFGS: 2 01:39:53 -68.451874 1.0894 BFGS: 3 01:39:53 -68.606761 0.9752 BFGS: 4 01:39:53 -68.744250 0.8575 BFGS: 5 01:39:53 -68.863844 0.7365 BFGS: 6 01:39:53 -68.965090 0.6136 BFGS: 7 01:39:53 -69.048041 0.4918 BFGS: 8 01:39:53 -69.112225 0.3629 BFGS: 9 01:39:53 -69.156681 0.2291 BFGS: 10 01:39:53 -69.180673 0.0898 BFGS: 11 01:39:53 -69.184879 0.0034 BFGS: 12 01:39:53 -69.184885 0.0001 BFGS: 13 01:39:53 -69.184885 0.0000 BFGS: 14 01:39:53 -69.184885 0.0000 Minimization converged after 14 steps. Maximum force component: 1.2118180079630073e-30 eV/Angstrom Maximum stress component: 2.093136322163581e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.82531680e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.35820593e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.79102967e-35] [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 6.41270867e-67 9.65063360e-49] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [0.00000000e+00 2.03730890e-34 5.00000000e-01]] cellpar = Cell([[5.671982123673909, 3.3282451919564357e-32, -5.09901254992324e-32], [2.6447611928149847e-32, 5.671982123673909, -3.7689513942554516e-18], [9.970508233393838e-33, -3.768951394255473e-18, 5.671982123673909]]) 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] [-9.32167698e-32 6.52517389e-31 -8.33124880e-31] [-4.51518729e-31 -5.68039691e-31 2.91302406e-33] [ 3.93258248e-32 5.70952715e-31 1.39825155e-31] [-4.89388042e-31 -5.12692234e-31 8.15646736e-32] [ 6.40865293e-31 5.82604812e-31 3.49562887e-31] [ 3.37910791e-31 -6.16104588e-31 1.21181801e-30] [ 1.63129347e-31 -3.84519176e-31 -4.48605705e-31] [ 4.63170825e-31 8.62255121e-31 3.68497543e-31] [ 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 = [-2.09313632e-14 -2.09313632e-14 -2.09313632e-14 5.49922807e-30 -2.39458783e-35 1.26714447e-51] energy per atom = -4.324055327438882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0