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: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== 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 15:59:16 -193.549985 0.328369 BFGS: 1 15:59:17 -193.600745 0.303435 BFGS: 2 15:59:17 -193.816156 0.168199 BFGS: 3 15:59:17 -193.828532 0.139641 BFGS: 4 15:59:17 -193.842296 0.127539 BFGS: 5 15:59:17 -193.896267 0.124406 BFGS: 6 15:59:18 -193.940773 0.189745 BFGS: 7 15:59:18 -193.966912 0.213268 BFGS: 8 15:59:18 -193.985293 0.250769 BFGS: 9 15:59:18 -194.005741 0.232986 BFGS: 10 15:59:18 -194.027328 0.196721 BFGS: 11 15:59:19 -194.045596 0.240117 BFGS: 12 15:59:19 -194.056495 0.167663 BFGS: 13 15:59:19 -194.062963 0.146382 BFGS: 14 15:59:19 -194.067403 0.143888 BFGS: 15 15:59:19 -194.070849 0.139388 BFGS: 16 15:59:20 -194.074459 0.135166 BFGS: 17 15:59:20 -194.081584 0.129842 BFGS: 18 15:59:20 -194.093417 0.125177 BFGS: 19 15:59:20 -194.106190 0.122680 BFGS: 20 15:59:20 -194.119848 0.120824 BFGS: 21 15:59:20 -194.134125 0.126734 BFGS: 22 15:59:20 -194.148754 0.130158 BFGS: 23 15:59:20 -194.163531 0.131370 BFGS: 24 15:59:20 -194.178224 0.130868 BFGS: 25 15:59:20 -194.192704 0.128678 BFGS: 26 15:59:21 -194.206757 0.124767 BFGS: 27 15:59:21 -194.220227 0.118951 BFGS: 28 15:59:21 -194.232947 0.110848 BFGS: 29 15:59:21 -194.244789 0.099677 BFGS: 30 15:59:21 -194.255572 0.084047 BFGS: 31 15:59:21 -194.265072 0.088015 BFGS: 32 15:59:21 -194.272367 0.097920 BFGS: 33 15:59:22 -194.276179 0.091885 BFGS: 34 15:59:22 -194.282053 0.067978 BFGS: 35 15:59:22 -194.286512 0.040306 BFGS: 36 15:59:23 -194.290366 0.020021 BFGS: 37 15:59:23 -194.291351 0.010422 BFGS: 38 15:59:23 -194.291488 0.002434 BFGS: 39 15:59:23 -194.291497 0.000216 BFGS: 40 15:59:23 -194.291497 0.000053 BFGS: 41 15:59:23 -194.291497 0.000012 BFGS: 42 15:59:23 -194.291497 0.000001 BFGS: 43 15:59:24 -194.291497 0.000000 BFGS: 44 15:59:24 -194.291497 0.000000 BFGS: 45 15:59:24 -194.291497 0.000000 Minimization converged after 45 steps. Maximum force component: 2.6228357674939976e-09 eV/Angstrom Maximum stress component: 5.498473669924728e-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 = [[0.39751692 0.39751692 0.39751692] [0.60248308 0.60248308 0.39751692] [0.60248308 0.39751692 0.60248308] [0.39751692 0.60248308 0.60248308] [0.89751692 0.89751692 0.89751692] [0.10248308 0.10248308 0.89751692] [0.10248308 0.89751692 0.10248308] [0.89751692 0.10248308 0.10248308] [0.19569289 0.19569289 0.44459476] [0.80430711 0.80430711 0.44459476] [0.80430711 0.19569289 0.55540524] [0.19569289 0.80430711 0.55540524] [0.44459476 0.19569289 0.19569289] [0.44459476 0.80430711 0.80430711] [0.55540524 0.80430711 0.19569289] [0.55540524 0.19569289 0.80430711] [0.19569289 0.44459476 0.19569289] [0.80430711 0.44459476 0.80430711] [0.19569289 0.55540524 0.80430711] [0.80430711 0.55540524 0.19569289] [0.69569289 0.69569289 0.94459476] [0.30430711 0.30430711 0.94459476] [0.30430711 0.69569289 0.05540524] [0.69569289 0.30430711 0.05540524] [0.94459476 0.69569289 0.69569289] [0.94459476 0.30430711 0.30430711] [0.05540524 0.30430711 0.69569289] [0.05540524 0.69569289 0.30430711] [0.69569289 0.94459476 0.69569289] [0.30430711 0.94459476 0.30430711] [0.69569289 0.05540524 0.30430711] [0.30430711 0.05540524 0.69569289] [0.16361468 0.16361468 0.16361468] [0.83638532 0.83638532 0.16361468] [0.83638532 0.16361468 0.83638532] [0.16361468 0.83638532 0.83638532] [0.66361468 0.66361468 0.66361468] [0.33638532 0.33638532 0.66361468] [0.33638532 0.66361468 0.33638532] [0.66361468 0.33638532 0.33638532] [0.65492633 1. 1. ] [0.34507367 1. 1. ] [1. 0.65492633 1. ] [1. 0.34507367 1. ] [1. 1. 0.65492633] [1. 1. 0.34507367] [0.15492633 0.5 0.5 ] [0.84507367 0.5 0.5 ] [0.5 0.15492633 0.5 ] [0.5 0.84507367 0.5 ] [0.5 0.5 0.15492633] [0.5 0.5 0.84507367]] cellpar = Cell([[9.331326550248622, -4.838037954706107e-34, 5.2524392862580944e-33], [-1.596876409797244e-32, 9.331326550248622, 3.3596673241122742e-18], [-5.1890400657054245e-33, 3.35966732411229e-18, 9.331326550248622]]) forces = [[ 2.62283577e-09 2.62283577e-09 2.62283577e-09] [-2.62283577e-09 -2.62283577e-09 2.62283577e-09] [-2.62283577e-09 2.62283577e-09 -2.62283577e-09] [ 2.62283577e-09 -2.62283577e-09 -2.62283577e-09] [ 2.62283577e-09 2.62283577e-09 2.62283577e-09] [-2.62283577e-09 -2.62283577e-09 2.62283577e-09] [-2.62283577e-09 2.62283577e-09 -2.62283577e-09] [ 2.62283577e-09 -2.62283577e-09 -2.62283577e-09] [-2.04966647e-10 -2.04966647e-10 1.22192173e-10] [ 2.04966647e-10 2.04966647e-10 1.22192173e-10] [ 2.04966647e-10 -2.04966647e-10 -1.22192173e-10] [-2.04966647e-10 2.04966647e-10 -1.22192173e-10] [ 1.22192173e-10 -2.04966647e-10 -2.04966647e-10] [ 1.22192173e-10 2.04966647e-10 2.04966647e-10] [-1.22192173e-10 2.04966647e-10 -2.04966647e-10] [-1.22192173e-10 -2.04966647e-10 2.04966647e-10] [-2.04966647e-10 1.22192173e-10 -2.04966647e-10] [ 2.04966647e-10 1.22192173e-10 2.04966647e-10] [-2.04966647e-10 -1.22192173e-10 2.04966647e-10] [ 2.04966647e-10 -1.22192173e-10 -2.04966647e-10] [-2.04966647e-10 -2.04966647e-10 1.22192173e-10] [ 2.04966647e-10 2.04966647e-10 1.22192173e-10] [ 2.04966647e-10 -2.04966647e-10 -1.22192173e-10] [-2.04966647e-10 2.04966647e-10 -1.22192173e-10] [ 1.22192173e-10 -2.04966647e-10 -2.04966647e-10] [ 1.22192173e-10 2.04966647e-10 2.04966647e-10] [-1.22192173e-10 2.04966647e-10 -2.04966647e-10] [-1.22192173e-10 -2.04966647e-10 2.04966647e-10] [-2.04966647e-10 1.22192173e-10 -2.04966647e-10] [ 2.04966647e-10 1.22192173e-10 2.04966647e-10] [-2.04966647e-10 -1.22192173e-10 2.04966647e-10] [ 2.04966647e-10 -1.22192173e-10 -2.04966647e-10] [-4.63788070e-10 -4.63788070e-10 -4.63788070e-10] [ 4.63788070e-10 4.63788070e-10 -4.63788070e-10] [ 4.63788070e-10 -4.63788070e-10 4.63788070e-10] [-4.63788070e-10 4.63788070e-10 4.63788070e-10] [-4.63788070e-10 -4.63788070e-10 -4.63788070e-10] [ 4.63788070e-10 4.63788070e-10 -4.63788070e-10] [ 4.63788070e-10 -4.63788070e-10 4.63788070e-10] [-4.63788070e-10 4.63788070e-10 4.63788070e-10] [ 5.81448852e-11 -3.01464659e-45 1.91695800e-32] [-5.81448852e-11 -3.83391599e-32 -9.58478999e-33] [ 1.91695800e-32 5.81448852e-11 2.09441721e-29] [ 9.95037468e-44 -5.81448852e-11 -2.09729265e-29] [-3.23336813e-44 2.09537569e-29 5.81448852e-11] [-9.58478999e-33 -2.09345873e-29 -5.81448852e-11] [ 5.81448852e-11 -3.01464659e-45 1.91695800e-32] [-5.81448852e-11 -3.83391599e-32 -1.91695800e-32] [ 1.91695800e-32 5.81448852e-11 2.09537569e-29] [ 9.95037468e-44 -5.81448852e-11 -2.09729265e-29] [-3.23336813e-44 2.09537569e-29 5.81448852e-11] [ 3.23336813e-44 -2.09345873e-29 -5.81448852e-11]] stress = [ 5.49847367e-11 5.49847367e-11 5.49847367e-11 6.53874734e-29 -6.73385057e-60 6.57160078e-60] energy per atom = -3.736374942561994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0