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 17:16:25 -82.617326 1.8343 BFGS: 1 17:16:25 -82.760949 1.8197 BFGS: 2 17:16:25 -83.031790 1.7914 BFGS: 3 17:16:25 -83.298346 1.7626 BFGS: 4 17:16:25 -83.560528 1.7332 BFGS: 5 17:16:25 -83.818322 1.7041 BFGS: 6 17:16:25 -84.071778 1.6754 BFGS: 7 17:16:25 -84.320953 1.6470 BFGS: 8 17:16:26 -84.565908 1.6191 BFGS: 9 17:16:26 -84.806704 1.5916 BFGS: 10 17:16:26 -85.043410 1.5645 BFGS: 11 17:16:26 -85.276094 1.5380 BFGS: 12 17:16:26 -85.504829 1.5119 BFGS: 13 17:16:26 -85.729693 1.4864 BFGS: 14 17:16:26 -85.950763 1.4613 BFGS: 15 17:16:26 -86.168124 1.4369 BFGS: 16 17:16:26 -86.381861 1.4130 BFGS: 17 17:16:27 -86.592063 1.3898 BFGS: 18 17:16:27 -86.798823 1.3671 BFGS: 19 17:16:27 -87.002212 1.3447 BFGS: 20 17:16:27 -87.202224 1.3221 BFGS: 21 17:16:27 -87.398840 1.2994 BFGS: 22 17:16:27 -87.592042 1.2766 BFGS: 23 17:16:27 -87.781813 1.2537 BFGS: 24 17:16:27 -87.968142 1.2307 BFGS: 25 17:16:28 -88.151015 1.2076 BFGS: 26 17:16:28 -88.330425 1.1845 BFGS: 27 17:16:28 -88.506362 1.1613 BFGS: 28 17:16:28 -88.678820 1.1381 BFGS: 29 17:16:28 -88.847792 1.1149 BFGS: 30 17:16:28 -89.013274 1.0916 BFGS: 31 17:16:28 -89.175260 1.0682 BFGS: 32 17:16:29 -89.333745 1.0449 BFGS: 33 17:16:29 -89.488721 1.0215 BFGS: 34 17:16:29 -89.640182 0.9980 BFGS: 35 17:16:29 -89.788118 0.9745 BFGS: 36 17:16:30 -89.932517 0.9508 BFGS: 37 17:16:30 -90.073339 0.9264 BFGS: 38 17:16:30 -90.210236 0.8983 BFGS: 39 17:16:30 -90.342663 0.8668 BFGS: 40 17:16:30 -90.470089 0.8316 BFGS: 41 17:16:30 -90.591936 0.7924 BFGS: 42 17:16:30 -90.707622 0.7494 BFGS: 43 17:16:30 -90.816560 0.7024 BFGS: 44 17:16:30 -90.918157 0.6515 BFGS: 45 17:16:31 -91.011809 0.5964 BFGS: 46 17:16:31 -91.096831 0.5368 BFGS: 47 17:16:31 -91.172762 0.4753 BFGS: 48 17:16:31 -91.239337 0.4120 BFGS: 49 17:16:31 -91.296272 0.3468 BFGS: 50 17:16:31 -91.343259 0.2793 BFGS: 51 17:16:31 -91.379957 0.2095 BFGS: 52 17:16:31 -91.405987 0.1371 BFGS: 53 17:16:32 -91.420934 0.0617 BFGS: 54 17:16:32 -91.424591 0.0026 BFGS: 55 17:16:32 -91.424597 0.0001 BFGS: 56 17:16:32 -91.424597 0.0000 BFGS: 57 17:16:32 -91.424597 0.0000 Minimization converged after 57 steps. Maximum force component: 3.1090187815457357e-30 eV/Angstrom Maximum stress component: 3.336669537568836e-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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.625 0.625 0.625] [0.375 0.875 0.125] [0.875 0.125 0.375] [0.125 0.375 0.875] [0.875 0.375 0.125] [0.375 0.125 0.875] [0.125 0.875 0.375] [0.625 0.125 0.125] [0.375 0.375 0.625] [0.875 0.625 0.875] [0.875 0.875 0.625] [0.375 0.625 0.375] [0.125 0.625 0.125] [0.625 0.375 0.375] [0.625 0.875 0.875] [0.125 0.125 0.625]] cellpar = Cell([[6.523281971664481, -6.493788365697337e-33, 1.6054434999651653e-33], [8.551414993077695e-34, 6.523281971664481, -5.333839841200795e-19], [4.710129736203476e-33, -5.333839841200725e-19, 6.523281971664481]]) forces = [[-1.34009430e-32 -2.01014145e-32 5.69540079e-32] [ 4.69033006e-32 -7.03549509e-32 2.68018860e-32] [ 1.34009430e-32 -5.69540079e-32 4.69033006e-32] [-3.35023576e-33 1.54110845e-31 -1.26010583e-50] [-4.69033006e-32 -5.86291257e-32 -3.68525933e-32] [-3.35023576e-33 -7.70554224e-32 4.02028291e-32] [ 1.67511788e-32 5.02535363e-32 -5.02535363e-32] [-4.35530648e-32 1.34009430e-32 -2.84770039e-32] [ 1.07207544e-31 1.07207544e-31 4.28830177e-31] [-1.55450939e-30 -1.60811316e-30 1.07207544e-30] [ 1.34009430e-30 -2.68018860e-31 1.01847167e-30] [-1.60811316e-31 -4.28830177e-31 -5.36037721e-32] [ 2.14415088e-30 3.10901878e-30 -1.39369807e-30] [-3.75226405e-31 1.07207544e-31 -1.39369807e-30] [-2.27816031e-31 -5.36037721e-31 1.60811316e-31] [-2.14415088e-31 6.43245265e-31 4.28830177e-31] [-5.36037721e-31 -1.28649053e-30 -1.55450939e-30] [-3.75226405e-31 2.14415088e-31 -1.50090562e-30] [ 3.48424519e-31 -2.01014145e-31 -3.75226405e-31] [ 5.89641493e-31 1.60811316e-31 5.89641493e-31] [ 2.53308191e-64 1.60811316e-31 3.21622633e-31] [-1.07207544e-31 1.07207544e-30 9.64867898e-31] [ 8.57660354e-31 9.64867898e-31 -3.21622633e-31] [-1.47410373e-31 2.68018860e-31 6.70047151e-31]] stress = [-3.33666954e-14 -3.33666954e-14 -3.33666954e-14 1.00557030e-29 6.03457820e-36 -1.20312262e-52] energy per atom = -3.809358215161987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0