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 18:13:25 -277.097574 0.5220 BFGS: 1 18:13:26 -277.109201 0.5175 BFGS: 2 18:13:27 -277.184571 0.4874 BFGS: 3 18:13:27 -277.255393 0.4569 BFGS: 4 18:13:28 -277.321619 0.4261 BFGS: 5 18:13:29 -277.383199 0.3949 BFGS: 6 18:13:29 -277.440085 0.3635 BFGS: 7 18:13:30 -277.492227 0.3317 BFGS: 8 18:13:31 -277.539573 0.2995 BFGS: 9 18:13:32 -277.582074 0.2671 BFGS: 10 18:13:32 -277.619678 0.2343 BFGS: 11 18:13:34 -277.652333 0.2011 BFGS: 12 18:13:34 -277.679988 0.1676 BFGS: 13 18:13:35 -277.702589 0.1337 BFGS: 14 18:13:37 -277.720085 0.0995 BFGS: 15 18:13:38 -277.732421 0.0649 BFGS: 16 18:13:39 -277.739543 0.0300 BFGS: 17 18:13:39 -277.741458 0.0003 BFGS: 18 18:13:40 -277.741458 0.0000 BFGS: 19 18:13:41 -277.741458 0.0000 Minimization converged after 19 steps. Maximum force component: 2.0843499668641868e-30 eV/Angstrom Maximum stress component: 4.08696460125107e-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 = [[1.92592994e-34 0.00000000e+00 3.46667390e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.92592994e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.78805745e-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] [7.06174313e-33 5.00000000e-01 8.28217067e-33] [5.00000000e-01 0.00000000e+00 3.85185989e-34] [3.01729025e-33 8.61017743e-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 5.08410477e-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 5.33010984e-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 4.75609801e-33 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 0.00000000e+00] [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] [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 0.00000000e+00 2.50000000e-01] [1.25000000e-01 1.06602197e-32 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 7.21614870e-33] [7.50000000e-01 1.25000000e-01 4.96110223e-33] [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] [6.80495247e-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 7.87216222e-33] [7.50000000e-01 3.75000000e-01 5.00000000e-01] [2.50000000e-01 8.75000000e-01 2.78805745e-33] [2.50000000e-01 1.25000000e-01 5.00000000e-01] [1.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 4.05908365e-33 2.50000000e-01] [3.75000000e-01 5.00000000e-01 7.50000000e-01] [6.25000000e-01 7.70815884e-33 7.50000000e-01] [5.52099917e-33 2.50000000e-01 8.75000000e-01] [5.00000000e-01 2.50000000e-01 1.25000000e-01] [8.15310343e-33 7.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 3.75000000e-01]] cellpar = Cell([[9.39458661895494, 2.257163260563868e-33, 9.226415589307178e-32], [-1.648691210809824e-32, 9.39458661895494, -1.2561791646163201e-17], [-1.1504577497356503e-32, -1.2561791646163012e-17, 9.39458661895494]]) forces = [[-3.98052945e-32 6.03110523e-32 7.71981469e-32] [ 1.06147452e-31 3.85990735e-32 6.27234944e-32] [-5.30737260e-32 -7.84043680e-32 5.06612839e-32] [ 9.64976837e-33 -8.68479153e-32 -2.95524156e-32] [ 1.35096757e-31 -6.75483786e-32 1.20622105e-33] [ 9.64976837e-33 -1.25446989e-31 1.92995367e-32] [-9.64976837e-32 1.15797220e-31 5.78986102e-32] [ 3.13617472e-32 5.78986102e-32 -4.82488418e-32] [-2.41244209e-32 -7.71981469e-32 -4.34239576e-32] [-1.92995367e-32 -3.85990735e-32 7.96105890e-32] [ 6.61572242e-65 -5.78986102e-32 2.89493051e-32] [ 9.64976837e-33 3.85990735e-32 -5.78986102e-32] [-4.34239576e-32 1.44746525e-31 5.30737260e-32] [ 1.06147452e-31 3.85990735e-32 9.64976837e-33] [ 2.07470020e-31 -1.54396294e-31 -1.92995367e-32] [-2.89493051e-32 -1.54396294e-31 5.78986102e-32] [ 1.31236850e-30 5.78986102e-32 -9.64976837e-33] [-1.08077406e-30 5.78986102e-32 1.10972336e-31] [-2.89493051e-31 -7.23732627e-33 -3.37741893e-32] [ 3.85990735e-31 1.68870946e-32 1.01322568e-31] [ 2.65368630e-32 -7.71981469e-32 3.37741893e-32] [ 1.15797220e-31 -3.08792588e-31 4.82488418e-32] [-1.44746525e-32 -1.10972336e-31 7.71981469e-32] [ 1.68870946e-32 -7.71981469e-32 -5.78986102e-32] [ 2.00534249e-32 6.03110523e-33 -2.89493051e-31] [-4.34239576e-32 1.49571410e-31 -1.43781549e-30] [-1.56808736e-32 4.82488418e-33 1.23517035e-30] [-4.82488418e-32 5.78986102e-32 -7.74180182e-50] [ 1.64046062e-30 1.91789146e-31 2.89493051e-32] [-1.08077406e-30 -7.96105890e-32 -3.13617472e-32] [-1.08077406e-30 3.81467406e-32 1.54396294e-31] [ 3.08792588e-31 -7.71981469e-32 1.03224024e-49] [ 1.92995367e-32 -1.04217498e-30 1.92995367e-32] [ 5.78986102e-32 3.85990735e-31 -7.71981469e-32] [ 1.15797220e-31 6.17585175e-31 -4.82488418e-32] [ 1.01322568e-31 6.94783322e-31 -6.99608206e-32] [ 1.73695831e-31 4.34239576e-32 -9.26377763e-31] [-9.64976837e-32 -8.68479153e-32 3.08792588e-31] [ 8.20230311e-32 1.25446989e-31 4.82488418e-31] [-6.03110523e-34 3.85990735e-32 -5.01787955e-31] [ 4.63188882e-31 -3.85990735e-32 1.44746525e-32] [-7.71981469e-32 2.89493051e-31 -7.71981469e-32] [-4.31827134e-31 -1.35096757e-31 -1.23034547e-31] [-4.56120605e-64 5.78986102e-32 2.89493051e-31] [-3.85990735e-32 2.08434997e-30 -1.92995367e-32] [ 3.85990735e-31 -9.26377763e-31 1.15797220e-31] [-1.73695831e-31 -7.33382396e-31 2.41244209e-32] [ 2.87080609e-31 1.31236850e-30 1.51983852e-31] [-5.78986102e-32 1.15797220e-31 2.04575089e-30] [ 1.06147452e-31 -2.65368630e-31 -2.55718862e-31] [-1.15797220e-31 -1.35096757e-31 -6.94783322e-31] [-7.71981469e-32 2.89493051e-31 1.38956664e-30] [ 1.92995367e-32 -4.63188882e-31 -2.50893977e-31] [ 1.54396294e-31 9.26377763e-31 -2.41244209e-31] [ 7.71981469e-32 -9.07078226e-31 -1.54396294e-31] [ 1.92995367e-32 6.17585175e-31 -5.78986102e-32] [ 1.00357591e-30 1.54396294e-31 -5.78986102e-32] [-9.26377763e-31 -1.73695831e-31 -7.71981469e-32] [ 1.74326005e-64 -2.34006883e-31 1.92995367e-31] [ 7.52681932e-31 -2.89493051e-31 1.92995367e-31] [-1.92995367e-31 -3.85990735e-32 1.54396294e-31] [ 5.78986102e-32 3.85990735e-32 -1.23034547e-31] [-1.44746525e-31 5.78986102e-32 -4.63188882e-31] [-2.70193514e-31 1.35096757e-31 -1.73695831e-30]] stress = [ 4.08696460e-12 4.08696460e-12 4.08696460e-12 -8.79560441e-28 1.86210363e-34 -2.27849808e-50] energy per atom = -4.339710283479422 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0