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_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_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 16:14:48 -90.982943 1.810194 BFGS: 1 16:14:48 -91.122487 1.787158 BFGS: 2 16:14:48 -91.387252 1.743957 BFGS: 3 16:14:48 -91.645636 1.700778 BFGS: 4 16:14:48 -91.897370 1.655273 BFGS: 5 16:14:48 -92.142097 1.607349 BFGS: 6 16:14:48 -92.379462 1.557087 BFGS: 7 16:14:48 -92.609103 1.504397 BFGS: 8 16:14:49 -92.830654 1.449216 BFGS: 9 16:14:49 -93.043744 1.391592 BFGS: 10 16:14:49 -93.248004 1.331467 BFGS: 11 16:14:49 -93.443062 1.268916 BFGS: 12 16:14:49 -93.628560 1.204022 BFGS: 13 16:14:49 -93.804150 1.136795 BFGS: 14 16:14:49 -93.969481 1.067234 BFGS: 15 16:14:49 -94.124204 0.995349 BFGS: 16 16:14:49 -94.267968 0.921115 BFGS: 17 16:14:49 -94.400421 0.844533 BFGS: 18 16:14:49 -94.521211 0.765614 BFGS: 19 16:14:49 -94.629988 0.684356 BFGS: 20 16:14:49 -94.726400 0.600748 BFGS: 21 16:14:49 -94.810079 0.514284 BFGS: 22 16:14:49 -94.880435 0.422969 BFGS: 23 16:14:49 -94.936716 0.326589 BFGS: 24 16:14:49 -94.978163 0.225200 BFGS: 25 16:14:50 -95.004023 0.118764 BFGS: 26 16:14:50 -95.013540 0.007290 BFGS: 27 16:14:50 -95.013575 0.000169 BFGS: 28 16:14:50 -95.013575 0.000000 BFGS: 29 16:14:50 -95.013575 0.000000 Minimization converged after 29 steps. Maximum force component: 8.975360635237099e-31 eV/Angstrom Maximum stress component: 2.2606734133401124e-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([[6.425009673330709, -1.3696690728699263e-33, -2.2648098493161021e-32], [-2.8178558904208253e-33, 6.425009673330709, 3.614429031340987e-17], [3.2172417946529376e-32, 3.6144290313409826e-17, 6.425009673330709]]) forces = [[-2.63981195e-32 2.37583076e-31 -5.27962390e-32] [ 2.63981195e-31 5.27962390e-31 -3.43175554e-31] [-1.58388717e-31 -1.88705307e-31 -7.58945936e-32] [ 1.31990598e-31 -6.33554868e-31 3.69573673e-31] [-4.05871088e-31 -6.03856984e-31 -1.45189657e-31] [-7.12749227e-31 -7.12749227e-31 -4.00961497e-48] [ 5.27962390e-32 -1.58388717e-31 -1.05592478e-31] [ 3.10177904e-31 1.25391068e-31 1.31990598e-32] [ 6.86351107e-31 -7.39147346e-31 2.11184956e-31] [-7.65545466e-31 -6.33554868e-31 -5.27962390e-32] [ 8.18341705e-31 4.75166151e-31 -2.11184956e-31] [-3.16777434e-31 -2.63981195e-31 -1.58388717e-31] [ 2.11184956e-31 1.31990598e-31 7.42521291e-49] [ 2.35933193e-31 -8.22053941e-31 -2.14484721e-31] [-3.95971793e-31 6.86351107e-31 8.97536064e-31] [ 1.05592478e-31 2.37583076e-31 2.63981195e-32] [ 6.59952988e-33 5.93957689e-32 -6.59952988e-33] [-1.31990598e-32 -5.93957689e-32 -5.27962390e-32] [ 2.30983546e-32 -3.29976494e-32 6.59952988e-33] [ 7.25948287e-32 -8.57938884e-32 -1.31990598e-32] [-3.29976494e-33 3.62974143e-32 1.31990598e-32] [ 4.61967092e-32 -1.79424719e-32 -2.63981195e-32] [ 1.31990598e-32 1.31990598e-32 4.61967092e-32] [ 1.31990598e-32 -1.31990598e-32 -6.10456514e-32]] stress = [ 2.26067341e-12 2.26067341e-12 2.26067341e-12 -4.38233212e-28 -3.20841236e-36 8.73049675e-52] energy per atom = -3.9467482335949935 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0