element(s): ['Fe', 'Mn', 'Si'] AFLOW prototype label: A2BC_cF16_225_c_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.0454'] Parameter values for parameter set 1: ['5.7974'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Mn', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[6.0454, 0, 0], [0, 6.0454, 0], [0, 0, 6.0454]] ========================================= Step Time Energy fmax BFGS: 0 16:05:22 -41.622362 4.2074 BFGS: 1 16:05:22 -42.221988 3.7909 BFGS: 2 16:05:22 -42.760587 3.3935 BFGS: 3 16:05:22 -43.240972 3.0146 BFGS: 4 16:05:22 -43.665849 2.6533 BFGS: 5 16:05:22 -44.037824 2.3091 BFGS: 6 16:05:22 -44.359401 1.9813 BFGS: 7 16:05:22 -44.632989 1.6692 BFGS: 8 16:05:22 -44.860907 1.3722 BFGS: 9 16:05:23 -45.045381 1.0898 BFGS: 10 16:05:23 -45.188555 0.8214 BFGS: 11 16:05:23 -45.292488 0.5665 BFGS: 12 16:05:23 -45.359158 0.3245 BFGS: 13 16:05:23 -45.390468 0.0950 BFGS: 14 16:05:23 -45.393513 0.0035 BFGS: 15 16:05:23 -45.393517 0.0000 BFGS: 16 16:05:23 -45.393517 0.0000 BFGS: 17 16:05:23 -45.393517 0.0000 Minimization converged after 17 steps. Maximum force component: 9.951188904920508e-30 eV/Angstrom Maximum stress component: 7.03809415111844e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] basis = [[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] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 1.00000000e+00 1.00000000e+00] [8.68982958e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.00000000e+00] [0.00000000e+00 5.00000000e-01 1.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[6.299113323679948, -4.263219628666805e-32, -4.0787273770950605e-33], [-4.4727813885615333e-32, 6.299113323679948, 2.7382658634759784e-18], [4.0515333966931566e-33, 2.7382658634759723e-18, 6.299113323679948]]) forces = [[-1.55285132e-31 -2.25163442e-30 -7.60897149e-30] [-1.34580448e-30 -2.69160896e-30 -6.37963086e-30] [-1.20345978e-30 -2.32927699e-30 3.88212831e-30] [-1.55285132e-30 -1.73401731e-30 5.84907332e-30] [ 1.19051935e-30 1.39756619e-30 6.67726070e-30] [-1.47520876e-30 4.78795825e-31 7.76425662e-30] [-2.58808554e-30 6.72902241e-31 -3.67508147e-30] [ 1.26816192e-30 1.03523422e-31 -9.95118890e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.03809415e-15 -7.03809415e-15 -7.03809415e-15 -4.97179143e-35 3.41707335e-33 1.88722747e-51] energy per atom = -2.8370948166590058 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Mn', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.7974, 0, 0], [0, 5.7974, 0], [0, 0, 5.7974]] ========================================= Step Time Energy fmax BFGS: 0 16:05:35 -26.550539 11.3505 BFGS: 1 16:05:35 -28.201160 10.6625 BFGS: 2 16:05:35 -29.750671 10.0022 BFGS: 3 16:05:35 -31.203145 9.3685 BFGS: 4 16:05:35 -32.562515 8.7606 BFGS: 5 16:05:35 -33.832573 8.1776 BFGS: 6 16:05:35 -35.016983 7.6185 BFGS: 7 16:05:35 -36.119278 7.0826 BFGS: 8 16:05:35 -37.142866 6.5689 BFGS: 9 16:05:35 -38.091037 6.0769 BFGS: 10 16:05:35 -38.966963 5.6056 BFGS: 11 16:05:35 -39.773705 5.1543 BFGS: 12 16:05:35 -40.514214 4.7223 BFGS: 13 16:05:35 -41.191336 4.3090 BFGS: 14 16:05:35 -41.807815 3.9137 BFGS: 15 16:05:35 -42.366297 3.5356 BFGS: 16 16:05:35 -42.869332 3.1743 BFGS: 17 16:05:35 -43.319378 2.8290 BFGS: 18 16:05:36 -43.718806 2.4992 BFGS: 19 16:05:36 -44.069896 2.1844 BFGS: 20 16:05:36 -44.374850 1.8840 BFGS: 21 16:05:36 -44.635786 1.5974 BFGS: 22 16:05:36 -44.854745 1.3242 BFGS: 23 16:05:36 -45.033693 1.0639 BFGS: 24 16:05:36 -45.174523 0.8159 BFGS: 25 16:05:36 -45.279057 0.5798 BFGS: 26 16:05:36 -45.349051 0.3553 BFGS: 27 16:05:36 -45.386192 0.1417 BFGS: 28 16:05:36 -45.393504 0.0059 BFGS: 29 16:05:36 -45.393517 0.0001 BFGS: 30 16:05:36 -45.393517 0.0000 BFGS: 31 16:05:36 -45.393517 0.0000 Minimization converged after 31 steps. Maximum force component: 6.211405298259788e-30 eV/Angstrom Maximum stress component: 7.472603998719879e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 1. 1. ] [0. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [0.5 0.5 0.5 ] [0.5 1. 1. ] [1. 0.5 1. ] [1. 1. 0.5 ]] cellpar = Cell([[6.29911332367986, -1.090374817924736e-31, 1.3249832617915774e-32], [-8.123779481241615e-32, 6.29911332367986, 3.270468191994526e-17], [5.781774007471855e-32, 3.270468191994525e-17, 6.29911332367986]]) forces = [[-3.10570265e-31 -4.08917515e-30 2.61396640e-30] [-4.11505601e-30 2.29045570e-30 4.47738799e-30] [ 1.41050662e-30 -4.14093687e-30 -2.69160896e-30] [-8.28187373e-31 1.96694501e-30 -5.17617108e-32] [-1.03523422e-30 -3.10570265e-30 -5.22793279e-30] [-1.51403004e-30 5.53850306e-30 -6.21140530e-30] [ 6.72902241e-31 5.61614562e-30 -4.91736253e-31] [-4.14093687e-30 -3.62331976e-30 4.56797098e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.47260400e-14 -7.47260400e-14 -7.47260400e-14 -4.74727244e-30 -3.10643032e-34 -3.94589927e-50] energy per atom = -2.8370948166590133 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0