element(s): ['Al', 'Fe'] AFLOW prototype label: A8B5_cI52_217_cg_ce Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1624', '0.39340784', '0.16697529', '0.64828855', '0.18690585', '0.46395219'] model name: MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Fe', 'Fe'] representative atom coordinates = [[0.39340784 0.39340784 0.39340784] [0.18690585 0.18690585 0.46395219] [0.16697529 0.16697529 0.16697529] [0.64828855 0. 0. ]] spacegroup = 217 cell = [[9.1624, 0, 0], [0, 9.1624, 0], [0, 0, 9.1624]] ========================================= Step Time Energy fmax BFGS: 0 16:59:40 -151.739547 0.921518 BFGS: 1 16:59:41 -151.950906 0.919955 BFGS: 2 16:59:41 -152.898466 0.910127 BFGS: 3 16:59:42 -154.040836 0.904578 BFGS: 4 16:59:42 -155.033315 0.850586 BFGS: 5 16:59:42 -155.612694 0.813874 BFGS: 6 16:59:43 -156.011130 0.768478 BFGS: 7 16:59:43 -156.308535 0.714976 BFGS: 8 16:59:43 -156.543301 0.616866 BFGS: 9 16:59:44 -156.722788 0.519135 BFGS: 10 16:59:44 -156.884267 0.494037 BFGS: 11 16:59:45 -157.026839 0.586701 BFGS: 12 16:59:46 -157.211657 0.655348 BFGS: 13 16:59:46 -157.508952 0.674580 BFGS: 14 16:59:47 -157.884705 0.663625 BFGS: 15 16:59:47 -158.268300 0.604264 BFGS: 16 16:59:47 -158.608104 0.479335 BFGS: 17 16:59:48 -158.877409 0.356198 BFGS: 18 16:59:48 -159.059587 0.259351 BFGS: 19 16:59:49 -159.136539 0.255679 BFGS: 20 16:59:50 -159.163191 0.268239 BFGS: 21 16:59:50 -159.203664 0.272335 BFGS: 22 16:59:51 -159.256504 0.267571 BFGS: 23 16:59:52 -159.294676 0.251001 BFGS: 24 16:59:52 -159.328832 0.262548 BFGS: 25 16:59:53 -159.357816 0.298915 BFGS: 26 16:59:54 -159.385264 0.317488 BFGS: 27 16:59:54 -159.416756 0.347341 BFGS: 28 16:59:55 -159.450765 0.392628 BFGS: 29 16:59:55 -159.506224 0.438207 BFGS: 30 16:59:56 -159.580289 0.496547 BFGS: 31 16:59:56 -159.630967 0.553043 BFGS: 32 16:59:57 -159.688864 0.573805 BFGS: 33 16:59:58 -159.768283 0.551802 BFGS: 34 16:59:58 -159.853659 0.486166 BFGS: 35 16:59:59 -159.931317 0.372189 BFGS: 36 16:59:59 -159.982562 0.238976 BFGS: 37 16:59:59 -160.025085 0.261574 BFGS: 38 16:59:59 -160.075600 0.164200 BFGS: 39 16:59:59 -160.084777 0.086820 BFGS: 40 16:59:59 -160.089331 0.060140 BFGS: 41 16:59:59 -160.095689 0.054655 BFGS: 42 17:00:00 -160.102039 0.047597 BFGS: 43 17:00:00 -160.106140 0.039013 BFGS: 44 17:00:01 -160.107362 0.016114 BFGS: 45 17:00:01 -160.107528 0.002595 BFGS: 46 17:00:02 -160.107532 0.001438 BFGS: 47 17:00:02 -160.107533 0.001335 BFGS: 48 17:00:03 -160.107533 0.001252 BFGS: 49 17:00:03 -160.107538 0.001658 BFGS: 50 17:00:03 -160.107544 0.002137 BFGS: 51 17:00:04 -160.107555 0.002488 BFGS: 52 17:00:05 -160.107563 0.001787 BFGS: 53 17:00:05 -160.107566 0.000546 BFGS: 54 17:00:05 -160.107566 0.000049 BFGS: 55 17:00:06 -160.107566 0.000004 BFGS: 56 17:00:06 -160.107566 0.000000 BFGS: 57 17:00:07 -160.107566 0.000000 BFGS: 58 17:00:07 -160.107566 0.000000 Minimization converged after 58 steps. Maximum force component: 5.587008034743195e-09 eV/Angstrom Maximum stress component: 4.607498029580151e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.37457029 0.37457029 0.37457029] [0.62542971 0.62542971 0.37457029] [0.62542971 0.37457029 0.62542971] [0.37457029 0.62542971 0.62542971] [0.87457029 0.87457029 0.87457029] [0.12542971 0.12542971 0.87457029] [0.12542971 0.87457029 0.12542971] [0.87457029 0.12542971 0.12542971] [0.16712882 0.16712882 0.44110025] [0.83287118 0.83287118 0.44110025] [0.83287118 0.16712882 0.55889975] [0.16712882 0.83287118 0.55889975] [0.44110025 0.16712882 0.16712882] [0.44110025 0.83287118 0.83287118] [0.55889975 0.83287118 0.16712882] [0.55889975 0.16712882 0.83287118] [0.16712882 0.44110025 0.16712882] [0.83287118 0.44110025 0.83287118] [0.16712882 0.55889975 0.83287118] [0.83287118 0.55889975 0.16712882] [0.66712882 0.66712882 0.94110025] [0.33287118 0.33287118 0.94110025] [0.33287118 0.66712882 0.05889975] [0.66712882 0.33287118 0.05889975] [0.94110025 0.66712882 0.66712882] [0.94110025 0.33287118 0.33287118] [0.05889975 0.33287118 0.66712882] [0.05889975 0.66712882 0.33287118] [0.66712882 0.94110025 0.66712882] [0.33287118 0.94110025 0.33287118] [0.66712882 0.05889975 0.33287118] [0.33287118 0.05889975 0.66712882] [0.15272073 0.15272073 0.15272073] [0.84727927 0.84727927 0.15272073] [0.84727927 0.15272073 0.84727927] [0.15272073 0.84727927 0.84727927] [0.65272073 0.65272073 0.65272073] [0.34727927 0.34727927 0.65272073] [0.34727927 0.65272073 0.34727927] [0.65272073 0.34727927 0.34727927] [0.65326836 1. 1. ] [0.34673164 1. 1. ] [1. 0.65326836 1. ] [1. 0.34673164 1. ] [1. 1. 0.65326836] [1. 1. 0.34673164] [0.15326836 0.5 0.5 ] [0.84673164 0.5 0.5 ] [0.5 0.15326836 0.5 ] [0.5 0.84673164 0.5 ] [0.5 0.5 0.15326836] [0.5 0.5 0.84673164]] cellpar = Cell([[8.872138919036482, 7.576055813501677e-34, -1.3971701917543245e-32], [-3.664472790751322e-32, 8.872138919036482, 2.91210917258331e-18], [1.3762952163157148e-32, 2.9121091725832864e-18, 8.872138919036482]]) forces = [[-2.76460333e-09 -2.76460333e-09 -2.76460333e-09] [ 2.76460333e-09 2.76460333e-09 -2.76460333e-09] [ 2.76460333e-09 -2.76460333e-09 2.76460333e-09] [-2.76460333e-09 2.76460333e-09 2.76460333e-09] [-2.76460333e-09 -2.76460333e-09 -2.76460333e-09] [ 2.76460333e-09 2.76460333e-09 -2.76460333e-09] [ 2.76460333e-09 -2.76460333e-09 2.76460333e-09] [-2.76460333e-09 2.76460333e-09 2.76460333e-09] [ 5.58700803e-09 5.58700803e-09 -1.78096816e-09] [-5.58700803e-09 -5.58700803e-09 -1.78096816e-09] [-5.58700803e-09 5.58700803e-09 1.78096816e-09] [ 5.58700803e-09 -5.58700803e-09 1.78096816e-09] [-1.78096816e-09 5.58700803e-09 5.58700803e-09] [-1.78096816e-09 -5.58700803e-09 -5.58700803e-09] [ 1.78096816e-09 -5.58700803e-09 5.58700803e-09] [ 1.78096816e-09 5.58700803e-09 -5.58700803e-09] [ 5.58700803e-09 -1.78096816e-09 5.58700803e-09] [-5.58700803e-09 -1.78096816e-09 -5.58700803e-09] [ 5.58700803e-09 1.78096816e-09 -5.58700803e-09] [-5.58700803e-09 1.78096816e-09 5.58700803e-09] [ 5.58700803e-09 5.58700803e-09 -1.78096816e-09] [-5.58700803e-09 -5.58700803e-09 -1.78096816e-09] [-5.58700803e-09 5.58700803e-09 1.78096816e-09] [ 5.58700803e-09 -5.58700803e-09 1.78096816e-09] [-1.78096816e-09 5.58700803e-09 5.58700803e-09] [-1.78096816e-09 -5.58700803e-09 -5.58700803e-09] [ 1.78096816e-09 -5.58700803e-09 5.58700803e-09] [ 1.78096816e-09 5.58700803e-09 -5.58700803e-09] [ 5.58700803e-09 -1.78096816e-09 5.58700803e-09] [-5.58700803e-09 -1.78096816e-09 -5.58700803e-09] [ 5.58700803e-09 1.78096816e-09 -5.58700803e-09] [-5.58700803e-09 1.78096816e-09 5.58700803e-09] [-3.04744261e-09 -3.04744261e-09 -3.04744261e-09] [ 3.04744261e-09 3.04744261e-09 -3.04744261e-09] [ 3.04744261e-09 -3.04744261e-09 3.04744261e-09] [-3.04744261e-09 3.04744261e-09 3.04744261e-09] [-3.04744261e-09 -3.04744261e-09 -3.04744261e-09] [ 3.04744261e-09 3.04744261e-09 -3.04744261e-09] [ 3.04744261e-09 -3.04744261e-09 3.04744261e-09] [-3.04744261e-09 3.04744261e-09 3.04744261e-09] [-9.72470952e-10 -8.30408375e-44 -1.45810074e-31] [ 9.72470952e-10 -1.82262592e-31 9.11312961e-32] [-1.45810074e-31 -9.72470952e-10 -3.19267815e-28] [ 1.45810074e-31 9.72470952e-10 3.18757479e-28] [-1.50855068e-42 -3.19194910e-28 -9.72470952e-10] [-9.11312961e-32 3.18976195e-28 9.72470952e-10] [-9.72470952e-10 -1.45810074e-31 -1.45810074e-31] [ 9.72470952e-10 -4.37430221e-31 -3.64525184e-32] [-9.11312961e-32 -9.72470952e-10 -3.19377172e-28] [-4.01661130e-42 9.72470952e-10 3.18903290e-28] [-1.45810074e-31 -3.19340720e-28 -9.72470952e-10] [-4.00977703e-31 3.19267815e-28 9.72470952e-10]] stress = [ 4.60749803e-11 4.60749803e-11 4.60749803e-11 2.12566960e-29 8.35146222e-34 -8.63918023e-52] energy per atom = -3.078991656389942 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0