element(s): ['Fe', '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: ['6.7867'] model name: EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Ni'] representative atom coordinates = [[0.125 0.125 0.125] [0.5 0.5 0.5 ]] spacegroup = 227 cell = [[6.7867, 0, 0], [0, 6.7867, 0], [0, 0, 6.7867]] ========================================= Step Time Energy fmax BFGS: 0 17:17:04 -90.982943 1.810194 BFGS: 1 17:17:05 -91.122487 1.787158 BFGS: 2 17:17:06 -91.387252 1.743957 BFGS: 3 17:17:07 -91.645636 1.700778 BFGS: 4 17:17:08 -91.897370 1.655273 BFGS: 5 17:17:09 -92.142097 1.607349 BFGS: 6 17:17:09 -92.379462 1.557087 BFGS: 7 17:17:10 -92.609103 1.504397 BFGS: 8 17:17:10 -92.830654 1.449216 BFGS: 9 17:17:11 -93.043744 1.391592 BFGS: 10 17:17:11 -93.248004 1.331467 BFGS: 11 17:17:12 -93.443062 1.268916 BFGS: 12 17:17:12 -93.628560 1.204022 BFGS: 13 17:17:13 -93.804150 1.136795 BFGS: 14 17:17:14 -93.969481 1.067234 BFGS: 15 17:17:14 -94.124204 0.995349 BFGS: 16 17:17:15 -94.267968 0.921115 BFGS: 17 17:17:15 -94.400421 0.844533 BFGS: 18 17:17:15 -94.521211 0.765614 BFGS: 19 17:17:15 -94.629988 0.684356 BFGS: 20 17:17:15 -94.726400 0.600748 BFGS: 21 17:17:16 -94.810079 0.514284 BFGS: 22 17:17:17 -94.880435 0.422969 BFGS: 23 17:17:18 -94.936716 0.326589 BFGS: 24 17:17:19 -94.978163 0.225200 BFGS: 25 17:17:20 -95.004023 0.118764 BFGS: 26 17:17:20 -95.013540 0.007290 BFGS: 27 17:17:21 -95.013575 0.000169 BFGS: 28 17:17:22 -95.013575 0.000000 BFGS: 29 17:17:23 -95.013575 0.000000 Minimization converged after 29 steps. Maximum force component: 2.375830756386291e-31 eV/Angstrom Maximum stress component: 2.2616020553048473e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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 1.63588051e-17 6.54352203e-17] [6.54352203e-17 1.63588051e-17 5.00000000e-01] [6.54352203e-17 5.00000000e-01 6.54352203e-17] [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([[6.42500967333071, 7.075681274677423e-32, 3.3252887858783825e-34], [-2.8292393748219937e-33, 6.42500967333071, 6.3477535957730485e-18], [8.96454614687548e-33, 6.347753595773034e-18, 6.42500967333071]]) forces = [[-1.97985896e-32 -7.91943585e-32 -6.92950637e-32] [-1.41889892e-31 6.59952988e-33 -9.89929482e-33] [-1.58388717e-31 -1.58388717e-31 -1.31990598e-31] [-9.40433008e-32 -1.45189657e-31 7.91943585e-32] [ 1.31990598e-31 -9.23934183e-32 -1.31990598e-32] [ 8.57938884e-32 -5.27962390e-32 -1.31990598e-32] [-5.27962390e-32 -2.63981195e-32 9.23934183e-32] [ 2.63981195e-32 -1.31990598e-32 -2.63981195e-32] [-3.62974143e-32 -1.05592478e-31 2.30983546e-32] [ 3.29976494e-32 -6.59952988e-33 -1.97985896e-32] [ 2.37583076e-31 1.58388717e-31 8.57938884e-32] [-4.28969442e-32 -1.05592478e-31 -1.45189657e-31] [ 3.29976494e-32 -5.27962390e-32 -7.25948287e-32] [ 3.95971793e-32 2.63981195e-32 5.27962390e-32] [ 8.57938884e-32 1.18791538e-31 -7.91943585e-32] [-7.91943585e-32 -2.63981195e-32 -8.57938884e-32] [ 5.27962390e-32 8.57938884e-32 9.89929482e-33] [ 3.29976494e-33 3.29976494e-32 -1.31990598e-32] [ 4.94964741e-32 1.31990598e-32 9.89929482e-33] [ 6.59952988e-33 -1.97985896e-32 6.59952988e-33] [-7.25948287e-32 1.28690833e-31 -2.96978845e-32] [-1.64988247e-32 -1.81487072e-31 1.97985896e-32] [ 6.59952988e-33 -3.29976494e-32 -1.31990598e-32] [-4.28969442e-32 -4.61967092e-32 6.59952988e-33]] stress = [ 2.26160206e-12 2.26160206e-12 2.26160206e-12 -3.12264914e-28 1.24842609e-35 -1.44915245e-51] energy per atom = -3.946748233594993 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0