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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:01:27 -143.158120 8.715781 BFGS: 1 16:01:28 -144.452714 8.542302 BFGS: 2 16:01:28 -145.719825 8.349122 BFGS: 3 16:01:28 -146.956403 8.134988 BFGS: 4 16:01:28 -148.159208 7.898572 BFGS: 5 16:01:28 -149.324791 7.638469 BFGS: 6 16:01:28 -150.452721 7.388331 BFGS: 7 16:01:28 -151.537973 7.077097 BFGS: 8 16:01:28 -152.574431 6.737465 BFGS: 9 16:01:28 -153.558967 6.377994 BFGS: 10 16:01:28 -154.485959 5.976406 BFGS: 11 16:01:28 -155.356708 5.588700 BFGS: 12 16:01:28 -156.160183 5.118112 BFGS: 13 16:01:28 -156.890227 4.609240 BFGS: 14 16:01:28 -157.540924 4.059734 BFGS: 15 16:01:28 -158.105992 3.467109 BFGS: 16 16:01:28 -158.578769 2.828731 BFGS: 17 16:01:29 -158.952185 2.141813 BFGS: 18 16:01:29 -159.218880 1.404659 BFGS: 19 16:01:29 -159.370807 0.611651 BFGS: 20 16:01:29 -159.404402 0.024592 BFGS: 21 16:01:29 -159.404454 0.001222 BFGS: 22 16:01:29 -159.404454 0.000001 BFGS: 23 16:01:29 -159.404454 0.000000 Minimization converged after 23 steps. Maximum force component: 1.3191190073745132e-29 eV/Angstrom Maximum stress component: 4.928215875193896e-12 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] [0.00000000e+00 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] [2.27415745e-48 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.672419510289531, 2.8399785983157664e-32, -2.855915815037702e-32], [2.6577139514005136e-32, 5.672419510289531, -5.783083262399663e-19], [5.046317912781268e-32, -5.783083262399986e-19, 5.672419510289531]]) forces = [[-2.51704687e-30 -1.08139791e-29 -6.19939321e-30] [-2.01596809e-30 6.94518488e-30 -5.26715363e-30] [-7.92403644e-31 -1.23055625e-29 -1.86447916e-31] [-4.75442186e-30 9.06602993e-30 4.10185416e-30] [ 9.32239581e-32 -5.96633332e-30 -2.61027083e-30] [-5.46525454e-30 1.31911901e-29 -1.02546354e-30] [-7.27146873e-30 1.19210136e-29 -1.18860547e-30] [ 7.74195840e-31 -7.64436457e-30 -6.08286327e-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 = [-4.92821588e-12 -4.92821588e-12 -4.92821588e-12 6.76759001e-28 7.91688270e-33 -3.43108783e-49] energy per atom = -9.962778370897583 =============================================== ==== 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 16:01:35 -156.977621 4.355267 BFGS: 1 16:01:35 -157.593166 3.845804 BFGS: 2 16:01:36 -158.129451 3.298120 BFGS: 3 16:01:36 -158.580579 2.709978 BFGS: 4 16:01:36 -158.940304 2.079018 BFGS: 5 16:01:36 -159.202146 1.403949 BFGS: 6 16:01:36 -159.359040 0.679749 BFGS: 7 16:01:37 -159.404358 0.031906 BFGS: 8 16:01:37 -159.404454 0.001614 BFGS: 9 16:01:37 -159.404454 0.000002 BFGS: 10 16:01:37 -159.404454 0.000000 Minimization converged after 10 steps. Maximum force component: 2.8433307226083478e-30 eV/Angstrom Maximum stress component: 1.2644804456547503e-11 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([[5.672419510287482, -2.1964574421838195e-32, 9.831629838089618e-33], [-2.2867187568329568e-32, 5.672419510287482, 2.3141411846023345e-18], [-1.941583760213582e-32, 2.3141411846023653e-18, 5.672419510287482]]) forces = [[-7.45791665e-31 1.86447916e-30 -5.36037759e-31] [ 1.92274414e-30 -2.33059895e-30 1.95770312e-30] [-9.90504555e-31 4.19507812e-31 1.58480729e-30] [ 2.00431510e-30 -9.78851560e-31 7.92403644e-31] [-2.84333072e-30 1.07207552e-30 -6.93353189e-31] [-1.45953759e-30 -4.89425780e-31 6.33267434e-31] [-1.95770312e-30 -1.03711653e-30 2.03344759e-30] [-2.10919205e-30 1.30513541e-30 9.14760089e-31] [ 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 = [-1.26448045e-11 -1.26448045e-11 -1.26448045e-11 1.00508795e-27 4.78843712e-34 -9.99721115e-51] energy per atom = -9.962778370897665 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0