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 12:36:10 -193.549985 0.328369 BFGS: 1 12:36:11 -193.600745 0.303435 BFGS: 2 12:36:11 -193.816156 0.168199 BFGS: 3 12:36:11 -193.828532 0.139641 BFGS: 4 12:36:12 -193.842296 0.127539 BFGS: 5 12:36:12 -193.896267 0.124406 BFGS: 6 12:36:12 -193.940773 0.189745 BFGS: 7 12:36:13 -193.966912 0.213268 BFGS: 8 12:36:13 -193.985293 0.250769 BFGS: 9 12:36:13 -194.005741 0.232986 BFGS: 10 12:36:14 -194.027328 0.196721 BFGS: 11 12:36:14 -194.045596 0.240117 BFGS: 12 12:36:14 -194.056495 0.167663 BFGS: 13 12:36:15 -194.062963 0.146382 BFGS: 14 12:36:15 -194.067403 0.143888 BFGS: 15 12:36:15 -194.070849 0.139388 BFGS: 16 12:36:16 -194.074459 0.135166 BFGS: 17 12:36:16 -194.081584 0.129842 BFGS: 18 12:36:16 -194.093417 0.125177 BFGS: 19 12:36:17 -194.106190 0.122680 BFGS: 20 12:36:17 -194.119848 0.120824 BFGS: 21 12:36:17 -194.134125 0.126734 BFGS: 22 12:36:18 -194.148754 0.130158 BFGS: 23 12:36:18 -194.163531 0.131370 BFGS: 24 12:36:18 -194.178224 0.130868 BFGS: 25 12:36:18 -194.192704 0.128678 BFGS: 26 12:36:19 -194.206757 0.124767 BFGS: 27 12:36:19 -194.220227 0.118951 BFGS: 28 12:36:19 -194.232947 0.110848 BFGS: 29 12:36:20 -194.244789 0.099677 BFGS: 30 12:36:20 -194.255572 0.084047 BFGS: 31 12:36:20 -194.265072 0.088015 BFGS: 32 12:36:20 -194.272367 0.097920 BFGS: 33 12:36:21 -194.276179 0.091885 BFGS: 34 12:36:21 -194.282053 0.067978 BFGS: 35 12:36:21 -194.286512 0.040306 BFGS: 36 12:36:22 -194.290366 0.020021 BFGS: 37 12:36:22 -194.291351 0.010422 BFGS: 38 12:36:22 -194.291488 0.002434 BFGS: 39 12:36:22 -194.291497 0.000216 BFGS: 40 12:36:23 -194.291497 0.000053 BFGS: 41 12:36:23 -194.291497 0.000012 BFGS: 42 12:36:23 -194.291497 0.000001 BFGS: 43 12:36:23 -194.291497 0.000000 BFGS: 44 12:36:24 -194.291497 0.000000 BFGS: 45 12:36:24 -194.291497 0.000000 Minimization converged after 45 steps. Maximum force component: 2.6228293078084186e-09 eV/Angstrom Maximum stress component: 5.4984439300771935e-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 = [[3.97516920e-01 3.97516920e-01 3.97516920e-01] [6.02483080e-01 6.02483080e-01 3.97516920e-01] [6.02483080e-01 3.97516920e-01 6.02483080e-01] [3.97516920e-01 6.02483080e-01 6.02483080e-01] [8.97516920e-01 8.97516920e-01 8.97516920e-01] [1.02483080e-01 1.02483080e-01 8.97516920e-01] [1.02483080e-01 8.97516920e-01 1.02483080e-01] [8.97516920e-01 1.02483080e-01 1.02483080e-01] [1.95692889e-01 1.95692889e-01 4.44594765e-01] [8.04307111e-01 8.04307111e-01 4.44594765e-01] [8.04307111e-01 1.95692889e-01 5.55405235e-01] [1.95692889e-01 8.04307111e-01 5.55405235e-01] [4.44594765e-01 1.95692889e-01 1.95692889e-01] [4.44594765e-01 8.04307111e-01 8.04307111e-01] [5.55405235e-01 8.04307111e-01 1.95692889e-01] [5.55405235e-01 1.95692889e-01 8.04307111e-01] [1.95692889e-01 4.44594765e-01 1.95692889e-01] [8.04307111e-01 4.44594765e-01 8.04307111e-01] [1.95692889e-01 5.55405235e-01 8.04307111e-01] [8.04307111e-01 5.55405235e-01 1.95692889e-01] [6.95692889e-01 6.95692889e-01 9.44594765e-01] [3.04307111e-01 3.04307111e-01 9.44594765e-01] [3.04307111e-01 6.95692889e-01 5.54052351e-02] [6.95692889e-01 3.04307111e-01 5.54052351e-02] [9.44594765e-01 6.95692889e-01 6.95692889e-01] [9.44594765e-01 3.04307111e-01 3.04307111e-01] [5.54052351e-02 3.04307111e-01 6.95692889e-01] [5.54052351e-02 6.95692889e-01 3.04307111e-01] [6.95692889e-01 9.44594765e-01 6.95692889e-01] [3.04307111e-01 9.44594765e-01 3.04307111e-01] [6.95692889e-01 5.54052351e-02 3.04307111e-01] [3.04307111e-01 5.54052351e-02 6.95692889e-01] [1.63614680e-01 1.63614680e-01 1.63614680e-01] [8.36385320e-01 8.36385320e-01 1.63614680e-01] [8.36385320e-01 1.63614680e-01 8.36385320e-01] [1.63614680e-01 8.36385320e-01 8.36385320e-01] [6.63614680e-01 6.63614680e-01 6.63614680e-01] [3.36385320e-01 3.36385320e-01 6.63614680e-01] [3.36385320e-01 6.63614680e-01 3.36385320e-01] [6.63614680e-01 3.36385320e-01 3.36385320e-01] [6.54926328e-01 4.84686556e-17 4.84686556e-17] [3.45073672e-01 4.84686556e-17 4.84686556e-17] [4.84686556e-17 6.54926328e-01 4.84686556e-17] [4.84686556e-17 3.45073672e-01 4.84686556e-17] [4.84686556e-17 4.84686556e-17 6.54926328e-01] [4.84686556e-17 4.84686556e-17 3.45073672e-01] [1.54926328e-01 5.00000000e-01 5.00000000e-01] [8.45073672e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.54926328e-01 5.00000000e-01] [5.00000000e-01 8.45073672e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.54926328e-01] [5.00000000e-01 5.00000000e-01 8.45073672e-01]] cellpar = Cell([[9.33132655024862, -4.010892274805867e-32, 2.179729675583361e-33], [-1.4441949316052923e-32, 9.33132655024862, 1.1351158638762633e-18], [5.0926096388008586e-33, 1.1351158638762768e-18, 9.33132655024862]]) forces = [[ 2.62282931e-09 2.62282931e-09 2.62282931e-09] [-2.62282931e-09 -2.62282931e-09 2.62282931e-09] [-2.62282931e-09 2.62282931e-09 -2.62282931e-09] [ 2.62282931e-09 -2.62282931e-09 -2.62282931e-09] [ 2.62282931e-09 2.62282931e-09 2.62282931e-09] [-2.62282931e-09 -2.62282931e-09 2.62282931e-09] [-2.62282931e-09 2.62282931e-09 -2.62282931e-09] [ 2.62282931e-09 -2.62282931e-09 -2.62282931e-09] [-2.04967302e-10 -2.04967302e-10 1.22187047e-10] [ 2.04967302e-10 2.04967302e-10 1.22187047e-10] [ 2.04967302e-10 -2.04967302e-10 -1.22187047e-10] [-2.04967302e-10 2.04967302e-10 -1.22187047e-10] [ 1.22187047e-10 -2.04967302e-10 -2.04967302e-10] [ 1.22187047e-10 2.04967302e-10 2.04967302e-10] [-1.22187047e-10 2.04967302e-10 -2.04967302e-10] [-1.22187047e-10 -2.04967302e-10 2.04967302e-10] [-2.04967302e-10 1.22187047e-10 -2.04967302e-10] [ 2.04967302e-10 1.22187047e-10 2.04967302e-10] [-2.04967302e-10 -1.22187047e-10 2.04967302e-10] [ 2.04967302e-10 -1.22187047e-10 -2.04967302e-10] [-2.04967302e-10 -2.04967302e-10 1.22187047e-10] [ 2.04967302e-10 2.04967302e-10 1.22187047e-10] [ 2.04967302e-10 -2.04967302e-10 -1.22187047e-10] [-2.04967302e-10 2.04967302e-10 -1.22187047e-10] [ 1.22187047e-10 -2.04967302e-10 -2.04967302e-10] [ 1.22187047e-10 2.04967302e-10 2.04967302e-10] [-1.22187047e-10 2.04967302e-10 -2.04967302e-10] [-1.22187047e-10 -2.04967302e-10 2.04967302e-10] [-2.04967302e-10 1.22187047e-10 -2.04967302e-10] [ 2.04967302e-10 1.22187047e-10 2.04967302e-10] [-2.04967302e-10 -1.22187047e-10 2.04967302e-10] [ 2.04967302e-10 -1.22187047e-10 -2.04967302e-10] [-4.63779703e-10 -4.63779703e-10 -4.63779703e-10] [ 4.63779703e-10 4.63779703e-10 -4.63779703e-10] [ 4.63779703e-10 -4.63779703e-10 4.63779703e-10] [-4.63779703e-10 4.63779703e-10 4.63779703e-10] [-4.63779703e-10 -4.63779703e-10 -4.63779703e-10] [ 4.63779703e-10 4.63779703e-10 -4.63779703e-10] [ 4.63779703e-10 -4.63779703e-10 4.63779703e-10] [-4.63779703e-10 4.63779703e-10 4.63779703e-10] [ 5.81466890e-11 9.58478999e-33 9.58478999e-33] [-5.81466890e-11 9.58478999e-33 -1.91695800e-32] [-9.58478999e-33 5.81466890e-11 7.08288018e-30] [ 4.79239499e-33 -5.81466890e-11 -7.08288018e-30] [ 7.18859249e-33 7.06371060e-30 5.81466890e-11] [ 9.58478999e-33 -7.09246497e-30 -5.81466890e-11] [ 5.81466890e-11 9.58478999e-33 9.58478999e-33] [-5.81466890e-11 2.49932421e-43 -1.91695800e-32] [-8.99927283e-44 5.81466890e-11 7.07329539e-30] [ 3.35467650e-32 -5.81466890e-11 -7.04454102e-30] [ 9.58478999e-33 7.07089919e-30 5.81466890e-11] [ 3.83391599e-32 -7.09246497e-30 -5.81466890e-11]] stress = [ 5.49844393e-11 5.49844393e-11 5.49844393e-11 -4.98130322e-28 8.38350733e-60 -2.11378049e-60] energy per atom = -3.736374942561984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0