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 16:54:42 -90.982943 1.810194 BFGS: 1 16:54:43 -91.122487 1.787158 BFGS: 2 16:54:43 -91.387252 1.743957 BFGS: 3 16:54:44 -91.645636 1.700778 BFGS: 4 16:54:44 -91.897370 1.655273 BFGS: 5 16:54:45 -92.142097 1.607349 BFGS: 6 16:54:46 -92.379462 1.557087 BFGS: 7 16:54:46 -92.609103 1.504397 BFGS: 8 16:54:47 -92.830654 1.449216 BFGS: 9 16:54:47 -93.043744 1.391592 BFGS: 10 16:54:48 -93.248004 1.331467 BFGS: 11 16:54:48 -93.443062 1.268916 BFGS: 12 16:54:49 -93.628560 1.204022 BFGS: 13 16:54:49 -93.804150 1.136795 BFGS: 14 16:54:50 -93.969481 1.067234 BFGS: 15 16:54:50 -94.124204 0.995349 BFGS: 16 16:54:51 -94.267968 0.921115 BFGS: 17 16:54:51 -94.400421 0.844533 BFGS: 18 16:54:52 -94.521211 0.765614 BFGS: 19 16:54:52 -94.629988 0.684356 BFGS: 20 16:54:53 -94.726400 0.600748 BFGS: 21 16:54:53 -94.810079 0.514284 BFGS: 22 16:54:54 -94.880435 0.422969 BFGS: 23 16:54:54 -94.936716 0.326589 BFGS: 24 16:54:55 -94.978163 0.225200 BFGS: 25 16:54:55 -95.004023 0.118764 BFGS: 26 16:54:56 -95.013540 0.007290 BFGS: 27 16:54:56 -95.013575 0.000169 BFGS: 28 16:54:56 -95.013575 0.000000 BFGS: 29 16:54:57 -95.013575 0.000000 Minimization converged after 29 steps. Maximum force component: 4.223699122464516e-31 eV/Angstrom Maximum stress component: 2.2603793538493683e-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([[6.425009673330708, 7.203006579889072e-33, 2.4053544698123077e-32], [-1.1500656069163074e-32, 6.425009673330708, -4.6550807540332426e-17], [-1.2579975118114836e-32, -4.6550807540332383e-17, 6.425009673330708]]) forces = [[ 4.22369912e-31 5.27962390e-32 -1.05592478e-31] [-2.11184956e-31 -3.69573673e-31 3.16777434e-31] [ 4.22369912e-31 -5.27962390e-32 1.05592478e-31] [ 2.11184956e-31 -5.27962390e-32 -2.63981195e-31] [-2.63981195e-31 3.16777434e-31 -1.84786837e-31] [ 1.05592478e-31 2.63981195e-31 -2.11184956e-31] [-1.58388717e-31 -1.05592478e-31 5.27962390e-32] [ 3.16777434e-31 1.91261001e-49 -2.63981195e-32] [ 1.05592478e-31 -5.27962390e-32 5.27962390e-32] [ 1.29980712e-64 1.58388717e-31 -2.11184956e-31] [-1.58388717e-31 -5.27962390e-32 -1.05592478e-31] [ 2.63981195e-31 -3.16777434e-31 5.27962390e-32] [ 3.69573673e-31 5.27962390e-32 -1.05592478e-31] [ 5.27962390e-32 -1.05592478e-31 2.11184956e-31] [-5.27962390e-32 1.53008801e-48 -2.11184956e-31] [ 3.69573673e-31 3.82522002e-49 -5.27962390e-32] [ 1.64988247e-32 -9.23934183e-32 -7.25948287e-32] [-4.28969442e-32 -6.59952988e-33 6.59952988e-32] [-5.60960040e-32 1.08892243e-31 -6.92950637e-32] [-4.28969442e-32 -4.61967092e-32 8.57938884e-32] [ 4.28969442e-32 -5.93957689e-32 -1.45189657e-31] [ 2.63981195e-32 2.96978845e-31 8.90936534e-32] [ 6.59952988e-32 -3.95971793e-32 -9.23934183e-32] [-1.64988247e-32 -1.58388717e-31 1.08892243e-31]] stress = [ 2.26037935e-12 2.26037935e-12 2.26037935e-12 -1.14726533e-27 -4.97647283e-35 -6.05796747e-52] energy per atom = -3.9467482335949913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0