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_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_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 -82.760948 1.8197 BFGS: 2 17:16:26 -83.031790 1.7914 BFGS: 3 17:16:26 -83.298346 1.7626 BFGS: 4 17:16:26 -83.560528 1.7332 BFGS: 5 17:16:26 -83.818322 1.7041 BFGS: 6 17:16:26 -84.071778 1.6754 BFGS: 7 17:16:26 -84.320953 1.6470 BFGS: 8 17:16:26 -84.565908 1.6191 BFGS: 9 17:16:27 -84.806704 1.5916 BFGS: 10 17:16:27 -85.043410 1.5646 BFGS: 11 17:16:28 -85.276094 1.5380 BFGS: 12 17:16:28 -85.504829 1.5119 BFGS: 13 17:16:29 -85.729693 1.4864 BFGS: 14 17:16:29 -85.950763 1.4613 BFGS: 15 17:16:29 -86.168124 1.4369 BFGS: 16 17:16:30 -86.381861 1.4130 BFGS: 17 17:16:30 -86.592063 1.3898 BFGS: 18 17:16:30 -86.798823 1.3671 BFGS: 19 17:16:30 -87.002212 1.3447 BFGS: 20 17:16:31 -87.202224 1.3221 BFGS: 21 17:16:31 -87.398840 1.2994 BFGS: 22 17:16:31 -87.592042 1.2766 BFGS: 23 17:16:31 -87.781813 1.2537 BFGS: 24 17:16:31 -87.968142 1.2307 BFGS: 25 17:16:31 -88.151015 1.2076 BFGS: 26 17:16:32 -88.330425 1.1845 BFGS: 27 17:16:32 -88.506362 1.1613 BFGS: 28 17:16:32 -88.678819 1.1381 BFGS: 29 17:16:32 -88.847792 1.1149 BFGS: 30 17:16:32 -89.013274 1.0916 BFGS: 31 17:16:32 -89.175260 1.0682 BFGS: 32 17:16:32 -89.333744 1.0449 BFGS: 33 17:16:33 -89.488721 1.0215 BFGS: 34 17:16:33 -89.640182 0.9980 BFGS: 35 17:16:33 -89.788118 0.9745 BFGS: 36 17:16:33 -89.932517 0.9508 BFGS: 37 17:16:34 -90.073339 0.9264 BFGS: 38 17:16:34 -90.210235 0.8983 BFGS: 39 17:16:34 -90.342663 0.8668 BFGS: 40 17:16:34 -90.470089 0.8316 BFGS: 41 17:16:34 -90.591936 0.7924 BFGS: 42 17:16:34 -90.707622 0.7494 BFGS: 43 17:16:34 -90.816560 0.7024 BFGS: 44 17:16:34 -90.918157 0.6515 BFGS: 45 17:16:34 -91.011809 0.5964 BFGS: 46 17:16:35 -91.096810 0.5361 BFGS: 47 17:16:35 -91.172379 0.4706 BFGS: 48 17:16:35 -91.237718 0.3997 BFGS: 49 17:16:35 -91.292010 0.3233 BFGS: 50 17:16:35 -91.334418 0.2412 BFGS: 51 17:16:35 -91.364077 0.1533 BFGS: 52 17:16:35 -91.380089 0.0592 BFGS: 53 17:16:35 -91.382751 0.0032 BFGS: 54 17:16:35 -91.382759 0.0001 BFGS: 55 17:16:35 -91.382759 0.0000 BFGS: 56 17:16:35 -91.382759 0.0000 Minimization converged after 56 steps. Maximum force component: 2.096372567252597e-30 eV/Angstrom Maximum stress component: 9.866279443226359e-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 = [[5.13374255e-33 7.50054752e-34 0.00000000e+00] [1.03196622e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.42140783e-34] [5.00000000e-01 9.42140783e-34 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([[6.541459552442459, -4.689149894554422e-33, -1.0802648256558203e-32], [-7.367261865787048e-33, 6.541459552442459, -2.404217819994949e-17], [3.1802655280821405e-33, -2.4042178199949503e-17, 6.541459552442459]]) forces = [[-5.71127142e-32 -2.68765714e-32 2.18372142e-32] [-3.69552856e-32 2.93962499e-32 -4.36744285e-32] [-2.18372142e-32 -1.17585000e-32 -3.35957142e-33] [-3.52754999e-32 5.37531428e-32 -5.71127142e-32] [ 8.06297141e-32 4.70339999e-32 1.34382857e-32] [ 4.03148571e-32 2.68765714e-32 7.39105713e-32] [ 1.34382857e-32 4.03148571e-32 -1.48171363e-49] [ 4.70339999e-32 1.20944571e-31 2.68765714e-32] [ 6.71914284e-31 2.95642285e-31 -1.07506286e-31] [ 4.03148571e-31 2.09637257e-30 2.68765714e-32] [ 9.67556570e-31 -7.52543999e-31 -1.29007543e-30] [ 2.68765714e-31 -1.34382857e-30 1.07506286e-31] [-2.68765714e-31 5.37531428e-32 -5.91284570e-31] [ 8.86926855e-31 5.37531428e-31 3.22518857e-31] [-3.22518857e-31 -1.72010057e-30 -5.37531428e-31] [ 1.61259428e-31 -1.07506286e-31 4.30025142e-31] [ 2.06949600e-30 8.06297141e-32 5.91284570e-31] [ 3.76271999e-31 -2.95642285e-31 1.61259428e-31] [-6.45037713e-31 1.97561817e-48 -5.37531428e-31] [ 1.04818628e-30 -8.06297141e-31 -8.60050284e-31] [ 5.91284570e-31 1.07506286e-31 5.37531428e-32] [-1.45133485e-30 6.71914284e-31 -9.67556570e-31] [ 2.95642285e-31 1.88136000e-30 1.58571771e-30] [ 2.15012571e-31 -2.15012571e-31 7.90247269e-49]] stress = [-9.86627944e-14 -9.86627944e-14 -9.86627944e-14 -2.49966075e-29 4.80086936e-35 6.20894234e-51] energy per atom = -3.807614939502064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0