element(s): ['Fe', 'Si'] AFLOW prototype label: A5B3_hP16_193_dg_g Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9378', '0.68768197', '0.76519901', '0.39902109'] model name: MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0. ] [0.23480099 0. 0.25 ] [0.60097891 0. 0.25 ]] spacegroup = 193 cell = [[6.9378, 0, 0], [-3.4689, 6.0083110463757, 0], [0, 0, 4.771]] ========================================= Step Time Energy fmax BFGS: 0 18:15:04 -72.305908 0.5605 BFGS: 1 18:15:05 -72.316764 0.5379 BFGS: 2 18:15:05 -72.372486 0.4023 BFGS: 3 18:15:05 -72.409069 0.2747 BFGS: 4 18:15:05 -72.428413 0.1554 BFGS: 5 18:15:05 -72.433337 0.0946 BFGS: 6 18:15:05 -72.434441 0.0872 BFGS: 7 18:15:05 -72.437528 0.0561 BFGS: 8 18:15:05 -72.438597 0.0477 BFGS: 9 18:15:05 -72.439156 0.0557 BFGS: 10 18:15:05 -72.439538 0.0595 BFGS: 11 18:15:05 -72.439965 0.0556 BFGS: 12 18:15:06 -72.440238 0.0451 BFGS: 13 18:15:06 -72.440430 0.0339 BFGS: 14 18:15:06 -72.440666 0.0334 BFGS: 15 18:15:06 -72.441132 0.0394 BFGS: 16 18:15:06 -72.441888 0.0388 BFGS: 17 18:15:06 -72.442646 0.0250 BFGS: 18 18:15:06 -72.442969 0.0100 BFGS: 19 18:15:06 -72.443018 0.0021 BFGS: 20 18:15:06 -72.443020 0.0001 BFGS: 21 18:15:06 -72.443021 0.0000 BFGS: 22 18:15:06 -72.443021 0.0000 BFGS: 23 18:15:06 -72.443021 0.0000 BFGS: 24 18:15:06 -72.443021 0.0000 Minimization converged after 24 steps. Maximum force component: 3.3178001716463798e-09 eV/Angstrom Maximum stress component: 6.398214368385015e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 1.24039135e-35] [6.66666663e-01 3.33333337e-01 5.00000000e-01] [6.66666663e-01 3.33333337e-01 0.00000000e+00] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [2.34669461e-01 3.33333326e-09 2.50000000e-01] [9.99999997e-01 2.34669468e-01 2.50000000e-01] [7.65330532e-01 7.65330539e-01 2.50000000e-01] [7.65330532e-01 3.33333326e-09 7.50000000e-01] [9.99999997e-01 7.65330539e-01 7.50000000e-01] [2.34669461e-01 2.34669468e-01 7.50000000e-01] [5.99812215e-01 3.33333326e-09 2.50000000e-01] [9.99999997e-01 5.99812222e-01 2.50000000e-01] [4.00187778e-01 4.00187785e-01 2.50000000e-01] [4.00187778e-01 3.33333326e-09 7.50000000e-01] [9.99999997e-01 4.00187785e-01 7.50000000e-01] [5.99812215e-01 5.99812222e-01 7.50000000e-01]] cellpar = Cell([[6.989002692258554, 9.658913183686163e-18, 1.0246238696020679e-38], [-3.494501346129277, 6.052653878613744, -8.075967305927231e-38], [-4.532820500991457e-37, -1.0180247657114765e-36, 4.862632273909683]]) forces = [[ 1.43576849e-32 -2.48682397e-32 1.59830854e-31] [ 5.74307395e-32 7.93701979e-50 -1.39851997e-31] [ 5.38413183e-33 2.17597097e-32 3.99577135e-32] [-2.29722958e-31 9.94729587e-32 1.59830854e-31] [ 8.27823823e-10 1.14411546e-27 -1.99788568e-32] [-4.13911911e-10 7.16916460e-10 -9.56571119e-48] [-4.13911911e-10 -7.16916460e-10 -1.99788568e-32] [-8.27823823e-10 -1.14426467e-27 1.99788568e-32] [ 4.13911911e-10 -7.16916460e-10 9.56571119e-48] [ 4.13911911e-10 7.16916460e-10 1.99788568e-32] [ 3.31780017e-09 4.58445697e-27 -1.99788568e-32] [-1.65890009e-09 2.87329923e-09 7.99154270e-32] [-1.65890009e-09 -2.87329923e-09 3.99577135e-32] [-3.31780017e-09 -4.58545170e-27 -5.99365703e-32] [ 1.65890009e-09 -2.87329923e-09 7.99154270e-32] [ 1.65890009e-09 2.87329923e-09 -1.99788568e-32]] stress = [ 6.39821437e-10 6.39821437e-10 3.96244390e-10 -5.02555972e-33 -9.67169419e-34 7.71924238e-26] energy per atom = -4.527688782943909 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0