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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 ==== 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 18:13:03 -72.305908 0.5605 BFGS: 1 18:13:04 -72.316764 0.5379 BFGS: 2 18:13:04 -72.372486 0.4023 BFGS: 3 18:13:05 -72.409069 0.2747 BFGS: 4 18:13:05 -72.428413 0.1554 BFGS: 5 18:13:05 -72.433337 0.0946 BFGS: 6 18:13:06 -72.434441 0.0872 BFGS: 7 18:13:06 -72.437528 0.0561 BFGS: 8 18:13:06 -72.438597 0.0477 BFGS: 9 18:13:06 -72.439156 0.0557 BFGS: 10 18:13:06 -72.439538 0.0595 BFGS: 11 18:13:06 -72.439965 0.0556 BFGS: 12 18:13:06 -72.440238 0.0451 BFGS: 13 18:13:07 -72.440430 0.0339 BFGS: 14 18:13:07 -72.440666 0.0334 BFGS: 15 18:13:07 -72.441132 0.0394 BFGS: 16 18:13:08 -72.441888 0.0388 BFGS: 17 18:13:08 -72.442646 0.0250 BFGS: 18 18:13:08 -72.442969 0.0100 BFGS: 19 18:13:08 -72.443018 0.0021 BFGS: 20 18:13:09 -72.443020 0.0001 BFGS: 21 18:13:09 -72.443021 0.0000 BFGS: 22 18:13:09 -72.443021 0.0000 BFGS: 23 18:13:09 -72.443021 0.0000 BFGS: 24 18:13:09 -72.443021 0.0000 Minimization converged after 24 steps. Maximum force component: 3.3178131758498734e-09 eV/Angstrom Maximum stress component: 6.398233468946141e-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 0.00000000e+00] [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([[6.9890026922585635, -1.7048924640137556e-17, 4.736610083315915e-38], [-3.4945013461292818, 6.052653878613754, 1.9306106613386616e-37], [7.135819224988554e-38, 6.311768495246016e-38, 4.8626322739096945]]) forces = [[ 8.25566880e-32 -4.35194194e-32 -3.99577135e-32] [-4.30730546e-32 4.97364794e-32 -4.99471419e-32] [-8.97355304e-32 5.59535393e-32 7.99154270e-32] [ 1.17274350e-69 1.03731404e-69 7.99154270e-32] [ 8.27815020e-10 -2.01891858e-27 -1.49841426e-32] [-4.13907510e-10 7.16908837e-10 2.28671897e-47] [-4.13907510e-10 -7.16908837e-10 -2.24762139e-32] [-8.27815020e-10 2.01871964e-27 -5.61029541e-48] [ 4.13907510e-10 -7.16908837e-10 -1.62328211e-32] [ 4.13907510e-10 7.16908837e-10 9.98942838e-33] [ 3.31781318e-09 -8.09311470e-27 5.99365703e-32] [-1.65890659e-09 2.87331050e-09 3.99577135e-32] [-1.65890659e-09 -2.87331050e-09 -1.19873141e-31] [-3.31781318e-09 8.09389805e-27 -1.99788568e-32] [ 1.65890659e-09 -2.87331050e-09 3.99577135e-32] [ 1.65890659e-09 2.87331050e-09 1.99788568e-31]] stress = [ 6.39823347e-10 6.39823347e-10 3.96245752e-10 3.90876867e-33 -5.34054302e-48 -1.58231034e-25] energy per atom = -4.527688782943914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0