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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 17:00:51 -277.097574 0.521982 BFGS: 1 17:00:52 -277.109201 0.517512 BFGS: 2 17:00:53 -277.184571 0.487358 BFGS: 3 17:00:53 -277.255393 0.456880 BFGS: 4 17:00:54 -277.321619 0.426076 BFGS: 5 17:00:54 -277.383199 0.394944 BFGS: 6 17:00:55 -277.440085 0.363481 BFGS: 7 17:00:55 -277.492227 0.331682 BFGS: 8 17:00:56 -277.539573 0.299548 BFGS: 9 17:00:57 -277.582074 0.267072 BFGS: 10 17:00:57 -277.619678 0.234255 BFGS: 11 17:00:57 -277.652333 0.201091 BFGS: 12 17:00:58 -277.679988 0.167579 BFGS: 13 17:00:59 -277.702589 0.133716 BFGS: 14 17:01:00 -277.720085 0.099498 BFGS: 15 17:01:01 -277.732421 0.064922 BFGS: 16 17:01:02 -277.739543 0.029986 BFGS: 17 17:01:03 -277.741458 0.000290 BFGS: 18 17:01:04 -277.741458 0.000001 BFGS: 19 17:01:05 -277.741458 0.000000 Minimization converged after 19 steps. Maximum force component: 3.937105492965686e-30 eV/Angstrom Maximum stress component: 4.086250680641642e-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 = [[1.14271843e-32 1.12345913e-32 9.75804505e-33] [5.00000000e-01 6.06812505e-33 5.00000000e-01] [7.25433612e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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] [9.95063805e-33 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.30124354e-33 7.36506380e-33] [4.36544121e-33 2.70605576e-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 4.52034315e-33 2.50000000e-01] [3.75000000e-01 5.24810815e-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 7.38015208e-34] [7.50000000e-01 3.75000000e-01 4.33583935e-33] [2.50000000e-01 8.75000000e-01 5.00000000e-01] [7.50000000e-01 6.25000000e-01 5.00000000e-01] [1.08494054e-32 2.50000000e-01 1.25000000e-01] [1.92498506e-34 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 1.96804056e-33 7.50000000e-01] [6.25000000e-01 1.05474674e-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 9.55319686e-33] [2.50000000e-01 6.25000000e-01 0.00000000e+00] [7.50000000e-01 1.25000000e-01 5.00000000e-01] [2.50000000e-01 3.75000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.75000000e-01] [9.82224272e-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 0.00000000e+00 2.50000000e-01] [1.25000000e-01 4.59209463e-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 0.00000000e+00] [7.50000000e-01 1.25000000e-01 0.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [8.00704045e-33 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 1.00042062e-32] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 4.10008449e-35] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 0.00000000e+00 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 8.09766687e-33 7.50000000e-01] [5.71359217e-33 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [5.34607383e-33 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[9.394586618954937, -3.4214593229902187e-32, -2.0204910054893699e-32], [-6.984646738070251e-32, 9.394586618954937, 2.2603638882024898e-18], [-4.436199432381364e-32, 2.2603638882025645e-18, 9.394586618954937]]) forces = [[-8.68479153e-32 3.85990735e-32 9.28704533e-51] [ 4.82488418e-32 1.16088067e-50 4.82488418e-32] [-9.64976837e-33 1.13987889e-31 2.74258057e-50] [ 1.15797220e-31 -1.54396294e-31 -8.68479153e-32] [-7.71981469e-32 -1.15797220e-31 -2.02645136e-31] [-9.64976837e-33 -7.71981469e-32 -1.85740907e-50] [-3.85990735e-32 -7.71981469e-32 -1.85740907e-50] [-9.64976837e-32 7.53888154e-32 3.85990735e-32] [-2.92508604e-32 1.97349713e-50 8.20230311e-32] [-1.61633620e-31 1.20622105e-33 6.75483786e-32] [ 1.44746525e-32 -1.15797220e-31 1.92995367e-31] [-4.34239576e-32 -1.53816688e-50 -6.39297154e-32] [ 3.85990735e-32 -7.71981469e-32 1.25446989e-31] [-2.89493051e-32 -3.85990735e-32 -1.92995367e-32] [ 3.08792588e-31 -3.85990735e-32 1.92995367e-31] [-1.92995367e-32 -1.39305680e-50 -5.78986102e-32] [-1.46676479e-30 -3.85990735e-32 -2.41244209e-32] [-1.38956664e-30 3.85990735e-32 2.41244209e-32] [-4.63188882e-31 1.25446989e-31 2.89493051e-32] [-7.71981469e-31 2.32176133e-50 9.64976837e-32] [-2.02645136e-31 -4.63188882e-31 1.15797220e-31] [-1.30271873e-31 9.28704533e-51 3.85990735e-32] [ 3.85990735e-32 3.85990735e-31 9.64976837e-32] [ 1.15797220e-31 -5.54861681e-32 -5.23198379e-32] [-1.92995367e-32 -1.92995367e-32 -4.63188882e-31] [-1.09464560e-31 -1.25446989e-31 -1.92995367e-31] [-1.15797220e-31 7.71981469e-32 3.08792588e-31] [-7.71981469e-32 -9.64976837e-33 -7.71981469e-32] [ 1.36423600e-30 7.71981469e-32 -2.31594441e-31] [-2.31594441e-31 5.10787493e-50 2.12294904e-31] [ 7.71981469e-31 1.44746525e-31 1.92995367e-32] [ 2.47034070e-30 -2.26769557e-31 2.89493051e-32] [-2.12294904e-31 6.17585175e-31 1.06147452e-31] [ 1.92995367e-31 -2.89493051e-31 -1.92995367e-32] [ 1.92995367e-32 -3.08792588e-31 4.34239576e-32] [ 2.89493051e-32 7.71981469e-31 -2.26769557e-31] [ 6.63421575e-32 9.64976837e-32 6.17585175e-31] [ 7.23732627e-33 -7.71981469e-32 -3.08792588e-31] [ 1.35096757e-31 -1.11444544e-49 -4.63188882e-31] [-2.12294904e-31 -1.15797220e-31 9.84276373e-31] [ 2.77913329e-30 1.35096757e-31 -2.31594441e-31] [ 1.00357591e-30 -5.78986102e-32 -3.47391661e-31] [ 9.30718812e-65 -1.35096757e-31 1.92995367e-31] [-2.16154811e-30 3.85990735e-32 -3.08792588e-31] [-2.70193514e-31 -1.54396294e-30 1.54396294e-31] [-1.54396294e-31 -9.26377763e-31 -5.78986102e-32] [ 1.54396294e-31 -1.15797220e-30 -1.14590999e-31] [-3.85990735e-32 2.77913329e-30 -4.82488418e-33] [-3.85990735e-32 -7.71981469e-32 -3.93710549e-30] [-3.85990735e-32 -3.47391661e-31 -6.17585175e-31] [-7.71981469e-32 3.08792588e-31 -7.71981469e-32] [ 7.71981469e-32 6.68667264e-49 2.77913329e-30] [-1.15797220e-31 -5.40387028e-31 3.85990735e-32] [-7.71981469e-32 -4.63188882e-31 2.41244209e-31] [ 1.15797220e-31 -7.71981469e-31 -2.31594441e-31] [ 2.31594441e-31 -3.08792588e-31 -3.85990735e-32] [ 1.08077406e-30 1.85740907e-50 7.71981469e-32] [ 6.17585175e-31 -2.89493051e-32 3.85990735e-32] [-2.16154811e-30 -9.64976837e-32 -2.32176133e-50] [ 1.69835923e-30 3.85990735e-32 7.71981469e-32] [ 1.06147452e-31 7.71981469e-32 -6.17585175e-31] [-5.67745156e-63 7.71981469e-32 1.08077406e-30] [ 3.61866314e-32 7.71981469e-32 -4.63188882e-31] [ 1.15797220e-31 3.85990735e-32 -1.54396294e-31]] stress = [ 4.08625068e-12 4.08625068e-12 4.08625068e-12 3.57303140e-29 1.39657772e-34 -2.50574450e-50] energy per atom = -4.3397102834794214 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0