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_002 ==== 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 16:02:59 -277.097574 0.521982 BFGS: 1 16:03:00 -277.109201 0.517512 BFGS: 2 16:03:00 -277.184571 0.487358 BFGS: 3 16:03:00 -277.255393 0.456880 BFGS: 4 16:03:00 -277.321619 0.426076 BFGS: 5 16:03:00 -277.383199 0.394944 BFGS: 6 16:03:00 -277.440085 0.363481 BFGS: 7 16:03:01 -277.492227 0.331682 BFGS: 8 16:03:01 -277.539573 0.299548 BFGS: 9 16:03:02 -277.582074 0.267072 BFGS: 10 16:03:02 -277.619678 0.234255 BFGS: 11 16:03:03 -277.652333 0.201091 BFGS: 12 16:03:03 -277.679988 0.167579 BFGS: 13 16:03:03 -277.702589 0.133716 BFGS: 14 16:03:04 -277.720085 0.099498 BFGS: 15 16:03:04 -277.732421 0.064922 BFGS: 16 16:03:04 -277.739543 0.029986 BFGS: 17 16:03:05 -277.741458 0.000290 BFGS: 18 16:03:05 -277.741458 0.000001 BFGS: 19 16:03:06 -277.741458 0.000000 Minimization converged after 19 steps. Maximum force component: 1.7755573791806e-30 eV/Angstrom Maximum stress component: 4.085687183363749e-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 = [[3.01729025e-33 1.09778007e-32 0.00000000e+00] [5.00000000e-01 4.66897121e-33 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.81759928e-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] [0.00000000e+00 5.00000000e-01 4.20258660e-34] [5.00000000e-01 4.62223187e-33 6.16297582e-33] [0.00000000e+00 7.81322351e-33 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 0.00000000e+00 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 4.12506938e-33] [7.50000000e-01 3.75000000e-01 0.00000000e+00] [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 8.46667447e-33 7.50000000e-01] [6.25000000e-01 1.22425960e-32 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 5.66324170e-33] [2.50000000e-01 6.25000000e-01 3.61063690e-33] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [2.24674075e-33 7.50000000e-01 8.75000000e-01] [9.05206518e-33 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 9.22006500e-33 2.50000000e-01] [1.25000000e-01 8.34367194e-33 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 4.23077468e-33] [7.50000000e-01 1.25000000e-01 7.80681712e-33] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [4.94321835e-33 2.50000000e-01 3.75000000e-01] [4.87894975e-33 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 3.02637486e-33] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 0.00000000e+00] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 6.75360792e-33 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 0.00000000e+00 7.50000000e-01] [8.60256056e-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([[9.39458661895492, 3.45704205405056e-32, 1.2653522613802637e-32], [6.231283478301263e-32, 9.39458661895492, -2.962573263419868e-19], [-2.3891285760937312e-32, -2.962573263419616e-19, 9.39458661895492]]) forces = [[-2.32800662e-31 7.71981469e-32 7.71981469e-32] [-3.85990735e-32 -7.71981469e-32 -2.01438915e-31] [-7.23732627e-32 1.55602515e-31 3.85990735e-32] [ 1.15797220e-31 2.21944672e-31 -1.15797220e-31] [-2.31594441e-31 -2.31594441e-31 1.54396294e-31] [ 3.85990735e-32 6.75483786e-32 3.85990735e-32] [ 2.70193514e-31 7.71981469e-32 3.85990735e-32] [ 3.85990735e-32 1.54396294e-31 -8.20230311e-32] [-5.78986102e-32 -4.82488418e-33 -1.59221178e-31] [-2.14104236e-31 -1.06147452e-31 2.12294904e-31] [-2.31594441e-31 -7.71981469e-32 -1.54396294e-31] [-4.44794011e-31 -1.92995367e-32 -2.12294904e-31] [ 1.54396294e-31 2.26769557e-31 1.92995367e-32] [-5.78986102e-32 -4.05290271e-31 9.64976837e-32] [-9.64976837e-32 -2.89493051e-32 1.35096757e-31] [-1.16070877e-63 -1.15797220e-31 1.54396294e-31] [-3.85990735e-31 1.15797220e-31 2.70193514e-31] [-9.26377763e-31 -7.71981469e-32 2.89493051e-32] [ 6.56184249e-31 5.30134150e-31 3.57041430e-31] [-6.94783322e-31 3.85990735e-32 1.35096757e-31] [-5.78986102e-32 -7.71981469e-31 1.15797220e-31] [ 3.85990735e-32 -1.15797220e-30 -3.47391661e-31] [ 9.64976837e-32 1.54396294e-30 2.21944672e-31] [-1.92995367e-31 -4.82488418e-31 4.82488418e-33] [ 1.25446989e-31 4.34239576e-31 -6.17585175e-31] [-6.75483786e-32 1.92995367e-32 -3.85990735e-32] [ 5.01787955e-31 3.66691198e-31 3.08792588e-31] [-1.15797220e-31 2.12294904e-31 -4.63188882e-31] [-1.35096757e-30 1.08077406e-30 -1.92995367e-32] [-1.54396294e-31 7.71981469e-32 -5.01787955e-31] [ 2.31594441e-31 3.25679682e-32 3.08792588e-31] [ 1.54396294e-31 -4.82186863e-31 2.99142819e-31] [-3.28092124e-31 6.17585175e-31 8.10580543e-31] [-5.01787955e-31 -4.82488418e-32 5.78986102e-32] [ 2.70193514e-31 4.63188882e-31 2.84668167e-31] [ 2.50893977e-31 6.94783322e-31 -3.66691198e-31] [ 8.73304037e-31 -4.34239576e-32 4.63188882e-31] [-1.15797220e-31 -3.66691198e-31 1.15635693e-50] [-1.15797220e-31 4.41476903e-31 -1.39219289e-50] [-6.17585175e-31 2.89493051e-31 1.62116109e-30] [-4.63188882e-31 3.85990735e-32 3.01555261e-32] [ 1.08077406e-30 -1.06147452e-31 -7.71981469e-32] [-5.40387028e-31 9.64976837e-33 -2.89493051e-32] [-5.40387028e-31 6.27234944e-32 -7.71981469e-32] [ 3.85990735e-32 1.38956664e-30 9.64976837e-33] [-6.75483786e-32 9.26377763e-31 -1.44746525e-31] [-1.15797220e-31 -9.58559038e-51 3.03967704e-31] [-7.71981469e-32 5.40387028e-31 1.35096757e-31] [-1.10972336e-31 3.85990735e-32 1.37026711e-30] [ 2.09882462e-31 -1.18209662e-31 8.49179616e-31] [ 9.64976837e-33 1.92995367e-32 7.71981469e-32] [-1.13384778e-31 -1.38715420e-32 3.08792588e-31] [-2.99142819e-31 -5.01787955e-31 -9.64976837e-32] [ 2.17119788e-32 5.40387028e-31 9.64976837e-32] [ 7.71981469e-32 -1.00357591e-30 -5.78986102e-32] [-3.85990735e-32 -1.08077406e-30 -9.64976837e-33] [-1.77555738e-30 -3.85990735e-32 -4.82488418e-33] [ 1.77555738e-30 -2.50893977e-31 3.95640503e-31] [-1.23517035e-30 4.82488418e-32 -3.85990735e-32] [-7.71981469e-32 -3.85990735e-32 -3.08792588e-31] [-8.68479153e-32 7.71981469e-32 -9.26377763e-31] [-7.71981469e-32 1.54396294e-31 -1.23517035e-30] [-3.13617472e-32 -1.44746525e-32 -5.40387028e-31] [ 1.92995367e-32 6.51359365e-32 1.47158968e-30]] stress = [ 4.08568718e-12 4.08568718e-12 4.08568718e-12 4.55894157e-28 -9.31051814e-35 -5.32578122e-51] energy per atom = -4.339710283479432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0