element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_cI64_230_ac_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5135'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.125 0. 0.25 ] [0.375 0. 0.25 ]] spacegroup = 230 cell = [[9.5135, 0, 0], [0, 9.5135, 0], [0, 0, 9.5135]] ========================================= Step Time Energy fmax BFGS: 0 11:05:22 -277.097574 0.521982 BFGS: 1 11:05:22 -277.109201 0.517512 BFGS: 2 11:05:22 -277.184571 0.487358 BFGS: 3 11:05:22 -277.255393 0.456880 BFGS: 4 11:05:22 -277.321619 0.426076 BFGS: 5 11:05:23 -277.383199 0.394944 BFGS: 6 11:05:23 -277.440085 0.363481 BFGS: 7 11:05:23 -277.492227 0.331682 BFGS: 8 11:05:23 -277.539573 0.299548 BFGS: 9 11:05:23 -277.582074 0.267072 BFGS: 10 11:05:23 -277.619678 0.234255 BFGS: 11 11:05:23 -277.652333 0.201091 BFGS: 12 11:05:23 -277.679988 0.167579 BFGS: 13 11:05:23 -277.702589 0.133716 BFGS: 14 11:05:23 -277.720085 0.099498 BFGS: 15 11:05:24 -277.732421 0.064922 BFGS: 16 11:05:24 -277.739543 0.029986 BFGS: 17 11:05:24 -277.741458 0.000290 BFGS: 18 11:05:24 -277.741458 0.000001 BFGS: 19 11:05:24 -277.741458 0.000000 Minimization converged after 19 steps. Maximum force component: 2.0457508934037354e-30 eV/Angstrom Maximum stress component: 4.086038891299432e-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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.07210100e-32 1.24543470e-32 1.07852077e-32] [5.00000000e-01 4.67409632e-33 5.00000000e-01] [3.78766222e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.95206083e-33] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.61136139e-32 5.00000000e-01 9.02018588e-34] [5.00000000e-01 1.92592994e-33 9.75804505e-33] [1.92592994e-34 1.71383532e-32 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [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] [1.25000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 2.95206083e-33 7.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.25000000e-01 4.07958407e-33] [7.50000000e-01 3.75000000e-01 6.45763307e-33] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 3.75000000e-01] [5.00000000e-01 2.50000000e-01 8.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [8.75000000e-01 1.09062247e-32 7.50000000e-01] [6.25000000e-01 0.00000000e+00 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.75000000e-01 1.50883109e-32] [2.50000000e-01 6.25000000e-01 1.38992864e-32] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [1.48296530e-32 7.50000000e-01 8.75000000e-01] [0.00000000e+00 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 3.75000000e-01] [3.75000000e-01 4.65359590e-33 2.50000000e-01] [1.25000000e-01 0.00000000e+00 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.60928316e-32] [7.50000000e-01 1.25000000e-01 1.09062247e-32] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 3.75000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [7.50000000e-01 6.25000000e-01 3.81307858e-33] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 1.48423059e-32] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 1.44527978e-32 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 3.48507182e-33 7.50000000e-01] [4.94321728e-33 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [0.00000000e+00 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[9.394586618954921, 1.3607259278869604e-32, -3.4024557617934666e-32], [1.2762592500462614e-31, 9.394586618954921, -4.623128438374719e-18], [-2.2061592487968353e-32, -4.623128438374746e-18, 9.394586618954921]]) forces = [[ 1.88170483e-31 2.31594441e-31 1.92995367e-32] [-5.78986102e-32 -1.92995367e-32 -2.82255725e-31] [ 3.73928524e-31 -1.37509199e-31 -2.89493051e-32] [-1.92995367e-32 6.27234944e-32 1.54396294e-31] [ 1.92995367e-32 3.85990735e-32 1.06147452e-31] [ 5.54339889e-64 2.41244209e-32 -9.64976837e-32] [-1.92995367e-31 3.85990735e-32 -1.89948192e-50] [-1.83345599e-31 1.73695831e-31 1.66458504e-31] [ 5.78986102e-32 -4.10115156e-32 3.71516082e-31] [-2.62956188e-31 -2.07470020e-31 1.54396294e-31] [-3.85990735e-31 5.78986102e-32 1.92995367e-32] [-1.00719457e-31 -7.71981469e-32 4.34239576e-32] [ 5.78986102e-32 3.08792588e-31 1.92995367e-32] [-2.21944672e-31 -1.73695831e-31 6.27234944e-32] [ 2.31594441e-31 -9.16727995e-32 -1.59221178e-31] [ 9.64976837e-32 -1.35096757e-31 2.31594441e-31] [-2.31594441e-31 -9.64976837e-32 2.70193514e-31] [-1.54396294e-31 3.85990735e-31 8.68479153e-32] [-7.71981469e-31 -7.23732627e-32 2.12294904e-31] [-3.85990735e-31 7.71981469e-32 1.92995367e-32] [ 2.70193514e-31 -7.71981469e-32 -2.70193514e-31] [ 9.64976837e-32 -2.31594441e-31 2.70193514e-31] [ 2.21944672e-31 7.71981469e-32 -8.92603574e-32] [ 2.89493051e-32 -1.92995367e-31 2.02645136e-31] [ 7.71981469e-32 -1.35096757e-31 3.08792588e-31] [ 6.75483786e-32 -3.85990735e-32 -3.85990735e-32] [-1.92995367e-31 -2.70193514e-31 1.54396294e-31] [ 1.92995367e-31 -9.64976837e-32 3.08792588e-31] [ 1.15797220e-30 2.70193514e-31 -2.31594441e-31] [ 1.54396294e-31 -7.71981469e-32 7.71981469e-32] [-7.71981469e-32 -2.99142819e-31 -2.31594441e-31] [ 1.54396294e-31 -1.30271873e-31 3.18442356e-31] [-1.92995367e-31 -1.54396294e-31 -7.71981469e-32] [-5.78986102e-32 -1.92995367e-31 3.85990735e-32] [-2.70193514e-31 -7.71981469e-32 3.70912972e-32] [ 7.71981469e-32 -6.94783322e-31 -3.37741893e-32] [ 2.41244209e-31 -2.41244209e-31 -7.71981469e-31] [ 5.30737260e-32 1.92995367e-31 -2.31594441e-31] [-2.89493051e-31 7.59792768e-50 -1.54396294e-31] [ 3.85990735e-32 1.15797220e-31 -6.17585175e-31] [-3.08792588e-31 3.85990735e-32 7.23732627e-32] [-3.08792588e-31 5.78986102e-32 -1.15797220e-31] [-6.17585175e-31 2.50893977e-31 -2.26769557e-31] [ 8.97428458e-31 -3.82975182e-31 1.15797220e-31] [-7.71981469e-32 -5.01787955e-31 4.82488418e-32] [-1.19415884e-31 -1.54396294e-31 5.54861681e-32] [-7.71981469e-32 7.71981469e-32 5.50036797e-31] [-3.61866314e-32 6.17585175e-31 1.18209662e-31] [-4.58363997e-31 7.71981469e-32 1.73695831e-31] [ 2.36419325e-31 -4.82488418e-32 -4.63188882e-31] [ 2.79843283e-31 -2.50893977e-31 1.54396294e-31] [-1.92995367e-31 7.71981469e-32 -2.00715182e-30] [ 1.06147452e-31 9.84276373e-31 1.92995367e-32] [ 1.92995367e-32 5.01787955e-31 -2.46932649e-49] [ 3.85990735e-32 -6.94783322e-31 -7.71981469e-32] [ 2.31594441e-31 7.71981469e-31 1.42334083e-31] [-4.63188882e-31 1.51983852e-31 5.88635870e-31] [ 2.04575089e-30 -8.68479153e-32 -2.70193514e-31] [-3.87670579e-64 4.82488418e-33 1.92995367e-31] [-6.34503618e-64 -1.32963734e-49 2.70193514e-31] [ 6.75483786e-32 -7.71981469e-32 -7.71981469e-31] [ 7.71981469e-32 4.24589808e-31 1.23517035e-30] [-1.35096757e-31 1.35096757e-31 1.11937313e-30] [ 4.69423586e-63 3.52216545e-31 3.85990735e-32]] stress = [ 4.08603889e-12 4.08603889e-12 4.08603889e-12 -1.33723606e-27 -1.39657772e-34 3.88567428e-50] energy per atom = -4.3397102834794365 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0