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 16:03:56 -143.158120 8.7158 BFGS: 1 16:03:56 -144.452714 8.5423 BFGS: 2 16:03:56 -145.719825 8.3491 BFGS: 3 16:03:56 -146.956403 8.1350 BFGS: 4 16:03:56 -148.159208 7.8986 BFGS: 5 16:03:56 -149.324791 7.6385 BFGS: 6 16:03:56 -150.452721 7.3883 BFGS: 7 16:03:56 -151.537973 7.0771 BFGS: 8 16:03:56 -152.574431 6.7375 BFGS: 9 16:03:56 -153.558967 6.3780 BFGS: 10 16:03:56 -154.485959 5.9764 BFGS: 11 16:03:57 -155.356708 5.5887 BFGS: 12 16:03:57 -156.160183 5.1181 BFGS: 13 16:03:57 -156.890227 4.6092 BFGS: 14 16:03:57 -157.540924 4.0597 BFGS: 15 16:03:57 -158.105992 3.4671 BFGS: 16 16:03:57 -158.578769 2.8287 BFGS: 17 16:03:57 -158.952185 2.1418 BFGS: 18 16:03:57 -159.218880 1.4047 BFGS: 19 16:03:57 -159.370807 0.6117 BFGS: 20 16:03:57 -159.404402 0.0246 BFGS: 21 16:03:57 -159.404454 0.0012 BFGS: 22 16:03:57 -159.404454 0.0000 BFGS: 23 16:03:57 -159.404454 0.0000 Minimization converged after 23 steps. Maximum force component: 1.882541304252232e-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] [1.44748342e-48 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] [1.44748342e-48 5.00000000e-01 1.00000000e+00] [0.00000000e+00 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[5.672419510289531, 4.271771746259279e-32, -1.667890906929018e-33], [4.219371760864825e-32, 5.672419510289531, -1.032336107023315e-17], [1.2981471043242447e-33, -1.0323361070233153e-17, 5.672419510289531]]) forces = [[-9.32239581e-32 -1.34242500e-29 -3.00647265e-30] [-2.94820768e-30 9.55545571e-30 1.84117317e-30] [ 2.47043489e-30 -1.65938645e-29 -3.16961458e-30] [-1.86447916e-30 1.16529948e-29 3.54251041e-30] [-2.70349479e-30 -1.30513541e-29 -3.16961458e-30] [-5.65170246e-30 1.85981796e-29 -2.70349479e-30] [-8.01726040e-30 1.88254130e-29 3.10260986e-30] [-2.95476249e-30 -1.19326666e-29 -1.14781998e-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 -2.65426888e-30 2.55383313e-34 -1.78511142e-52] 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 16:04:05 -156.977621 4.3553 BFGS: 1 16:04:05 -157.593166 3.8458 BFGS: 2 16:04:05 -158.129451 3.2981 BFGS: 3 16:04:06 -158.580579 2.7100 BFGS: 4 16:04:06 -158.940304 2.0790 BFGS: 5 16:04:06 -159.202146 1.4039 BFGS: 6 16:04:06 -159.359040 0.6797 BFGS: 7 16:04:07 -159.404358 0.0319 BFGS: 8 16:04:07 -159.404454 0.0016 BFGS: 9 16:04:07 -159.404454 0.0000 BFGS: 10 16:04:07 -159.404454 0.0000 Minimization converged after 10 steps. Maximum force component: 5.472246341544592e-29 eV/Angstrom Maximum stress component: 1.264224156031472e-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([[5.672419510287483, 3.7695627160721625e-33, 4.38436173087553e-33], [1.18902566295995e-33, 5.672419510287483, 2.6899279580916204e-18], [1.5247947317284554e-32, 2.689927958091592e-18, 5.672419510287483]]) forces = [[ 1.30513541e-29 4.66119791e-30 1.94371953e-29] [ 1.14199349e-30 -6.71212498e-30 4.27198788e-29] [ 1.19559726e-29 6.33922915e-30 -4.66119791e-29] [ 1.86447916e-31 -1.04410833e-29 -2.16279583e-29] [-1.30513541e-30 4.84764582e-30 -5.47224634e-29] [-4.61458593e-30 -4.63789192e-30 -2.89926510e-29] [-5.40698957e-30 -6.79369595e-30 4.67926005e-29] [ 4.66119791e-31 4.66119791e-30 2.50342743e-29] [ 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 = [-1.26422416e-11 -1.26422416e-11 -1.26422416e-11 -1.63618545e-27 2.55383313e-34 -2.93957927e-50] energy per atom = -9.962778370897658 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0