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 17:06:26 -193.549985 0.3284 BFGS: 1 17:06:26 -193.600745 0.3034 BFGS: 2 17:06:26 -193.816156 0.1682 BFGS: 3 17:06:26 -193.828532 0.1396 BFGS: 4 17:06:26 -193.842296 0.1275 BFGS: 5 17:06:26 -193.896267 0.1244 BFGS: 6 17:06:27 -193.940773 0.1897 BFGS: 7 17:06:27 -193.966912 0.2133 BFGS: 8 17:06:27 -193.985293 0.2508 BFGS: 9 17:06:27 -194.005741 0.2330 BFGS: 10 17:06:27 -194.027328 0.1967 BFGS: 11 17:06:27 -194.045596 0.2401 BFGS: 12 17:06:28 -194.056495 0.1677 BFGS: 13 17:06:28 -194.062963 0.1464 BFGS: 14 17:06:28 -194.067403 0.1439 BFGS: 15 17:06:28 -194.070849 0.1394 BFGS: 16 17:06:28 -194.074459 0.1352 BFGS: 17 17:06:28 -194.081584 0.1298 BFGS: 18 17:06:28 -194.093417 0.1252 BFGS: 19 17:06:29 -194.106190 0.1227 BFGS: 20 17:06:29 -194.119848 0.1208 BFGS: 21 17:06:29 -194.134125 0.1267 BFGS: 22 17:06:29 -194.148754 0.1302 BFGS: 23 17:06:30 -194.163531 0.1314 BFGS: 24 17:06:30 -194.178224 0.1309 BFGS: 25 17:06:30 -194.192704 0.1287 BFGS: 26 17:06:30 -194.206757 0.1248 BFGS: 27 17:06:30 -194.220227 0.1190 BFGS: 28 17:06:31 -194.232947 0.1108 BFGS: 29 17:06:31 -194.244789 0.0997 BFGS: 30 17:06:31 -194.255572 0.0840 BFGS: 31 17:06:31 -194.265072 0.0880 BFGS: 32 17:06:31 -194.272367 0.0979 BFGS: 33 17:06:32 -194.276179 0.0919 BFGS: 34 17:06:32 -194.282053 0.0680 BFGS: 35 17:06:32 -194.286512 0.0403 BFGS: 36 17:06:32 -194.290366 0.0200 BFGS: 37 17:06:32 -194.291351 0.0104 BFGS: 38 17:06:33 -194.291488 0.0024 BFGS: 39 17:06:33 -194.291497 0.0002 BFGS: 40 17:06:33 -194.291497 0.0001 BFGS: 41 17:06:33 -194.291497 0.0000 BFGS: 42 17:06:33 -194.291497 0.0000 BFGS: 43 17:06:33 -194.291497 0.0000 BFGS: 44 17:06:33 -194.291497 0.0000 BFGS: 45 17:06:33 -194.291497 0.0000 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