element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 14:00:13 -82.617326 1.834265 BFGS: 1 14:00:13 -82.760949 1.819691 BFGS: 2 14:00:13 -83.031790 1.791425 BFGS: 3 14:00:14 -83.298346 1.762552 BFGS: 4 14:00:14 -83.560528 1.733200 BFGS: 5 14:00:15 -83.818322 1.704103 BFGS: 6 14:00:15 -84.071778 1.675374 BFGS: 7 14:00:15 -84.320953 1.647029 BFGS: 8 14:00:16 -84.565908 1.619097 BFGS: 9 14:00:16 -84.806704 1.591603 BFGS: 10 14:00:17 -85.043410 1.564550 BFGS: 11 14:00:17 -85.276094 1.537984 BFGS: 12 14:00:18 -85.504829 1.511912 BFGS: 13 14:00:18 -85.729693 1.486354 BFGS: 14 14:00:19 -85.950763 1.461345 BFGS: 15 14:00:19 -86.168124 1.436892 BFGS: 16 14:00:20 -86.381861 1.413025 BFGS: 17 14:00:20 -86.592063 1.389766 BFGS: 18 14:00:21 -86.798823 1.367125 BFGS: 19 14:00:21 -87.002212 1.344692 BFGS: 20 14:00:21 -87.202224 1.322117 BFGS: 21 14:00:22 -87.398840 1.299413 BFGS: 22 14:00:22 -87.592042 1.276592 BFGS: 23 14:00:23 -87.781813 1.253682 BFGS: 24 14:00:23 -87.968142 1.230686 BFGS: 25 14:00:24 -88.151015 1.207621 BFGS: 26 14:00:25 -88.330425 1.184497 BFGS: 27 14:00:25 -88.506362 1.161322 BFGS: 28 14:00:26 -88.678820 1.138112 BFGS: 29 14:00:26 -88.847792 1.114852 BFGS: 30 14:00:27 -89.013274 1.091560 BFGS: 31 14:00:27 -89.175260 1.068241 BFGS: 32 14:00:28 -89.333745 1.044881 BFGS: 33 14:00:28 -89.488721 1.021469 BFGS: 34 14:00:28 -89.640182 0.998003 BFGS: 35 14:00:28 -89.788118 0.974462 BFGS: 36 14:00:28 -89.932517 0.950841 BFGS: 37 14:00:28 -90.073339 0.926369 BFGS: 38 14:00:28 -90.210236 0.898313 BFGS: 39 14:00:29 -90.342663 0.866805 BFGS: 40 14:00:29 -90.470089 0.831555 BFGS: 41 14:00:30 -90.591936 0.792426 BFGS: 42 14:00:30 -90.707622 0.749401 BFGS: 43 14:00:31 -90.816560 0.702441 BFGS: 44 14:00:31 -90.918157 0.651518 BFGS: 45 14:00:32 -91.011809 0.596367 BFGS: 46 14:00:32 -91.096831 0.536804 BFGS: 47 14:00:32 -91.172762 0.475313 BFGS: 48 14:00:33 -91.239337 0.412028 BFGS: 49 14:00:33 -91.296272 0.346770 BFGS: 50 14:00:33 -91.343259 0.279345 BFGS: 51 14:00:34 -91.379957 0.209536 BFGS: 52 14:00:34 -91.405987 0.137074 BFGS: 53 14:00:35 -91.420934 0.061695 BFGS: 54 14:00:35 -91.424591 0.002565 BFGS: 55 14:00:36 -91.424597 0.000052 BFGS: 56 14:00:36 -91.424597 0.000000 BFGS: 57 14:00:36 -91.424597 0.000000 Minimization converged after 57 steps. Maximum force component: 6.700471511952018e-31 eV/Angstrom Maximum stress component: 3.345415233221844e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 2.18124049e-33 2.43215201e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.84955440e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.523281971664481, 1.0048397676870046e-32, 1.1114347610816617e-33], [2.457056138016983e-32, 6.523281971664481, 1.471925783136661e-17], [-4.1704912584662375e-33, 1.4719257831366622e-17, 6.523281971664481]]) forces = [[-7.53803045e-33 -1.42385020e-32 1.00507073e-32] [ 6.70047151e-33 -3.35023576e-33 7.53803045e-33] [ 1.67511788e-33 1.00507073e-32 -2.68018860e-32] [-3.35023576e-33 -2.17765324e-32 2.51267682e-33] [-1.00507073e-32 -6.70047151e-33 -1.42385020e-32] [-1.67511788e-33 -3.35023576e-33 -7.55953584e-51] [-1.92638556e-32 8.37558939e-34 -1.34009430e-32] [-1.34009430e-32 -8.37558939e-34 1.67511788e-32] [-1.07207544e-31 -6.70047151e-32 3.35023576e-31] [ 8.04056581e-32 -5.62839607e-31 -4.02028291e-31] [ 2.68018860e-31 -1.60811316e-31 5.36037721e-32] [ 1.20608487e-31 5.89641493e-31 2.27816031e-31] [-2.14415088e-31 -4.82433949e-31 5.36037721e-32] [-4.48931591e-31 -2.41216974e-31 -2.54617917e-31] [-1.20608487e-31 3.35023576e-31 2.14415088e-31] [ 1.07207544e-31 -1.07207544e-31 3.21622633e-31] [ 4.02028291e-31 5.89641493e-31 1.07207544e-31] [-2.68018860e-31 -2.41216974e-31 -2.94820747e-31] [-6.70047151e-31 -6.63346680e-31 -1.60811316e-31] [ 1.80912731e-31 -1.54110845e-31 8.04056581e-32] [-6.03042436e-32 2.01014145e-32 4.28830177e-31] [ 1.07207544e-31 -1.07207544e-31 -2.68018860e-31] [ 4.02028291e-31 3.35023576e-32 1.87613202e-31] [ 1.07207544e-31 -2.68018860e-32 3.08221690e-31]] stress = [-3.34541523e-14 -3.34541523e-14 -3.34541523e-14 2.74822854e-31 1.20691564e-35 1.39300555e-52] energy per atom = -3.80935821516198 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0