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_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 12:47:44 -85.938076 3.530671 BFGS: 1 12:47:45 -86.465189 3.495068 BFGS: 2 12:47:45 -86.985907 3.445671 BFGS: 3 12:47:46 -87.498276 3.383996 BFGS: 4 12:47:46 -88.000563 3.311460 BFGS: 5 12:47:46 -88.491239 3.229415 BFGS: 6 12:47:47 -88.968976 3.139139 BFGS: 7 12:47:47 -89.432629 3.041832 BFGS: 8 12:47:48 -89.881227 2.938556 BFGS: 9 12:47:48 -90.313943 2.830220 BFGS: 10 12:47:48 -90.730083 2.717680 BFGS: 11 12:47:49 -91.129078 2.601744 BFGS: 12 12:47:49 -91.510474 2.483155 BFGS: 13 12:47:50 -91.873925 2.362596 BFGS: 14 12:47:50 -92.219190 2.240783 BFGS: 15 12:47:51 -92.546135 2.118467 BFGS: 16 12:47:51 -92.854739 1.996340 BFGS: 17 12:47:51 -93.145079 1.875034 BFGS: 18 12:47:52 -93.417319 1.755112 BFGS: 19 12:47:52 -93.671707 1.637075 BFGS: 20 12:47:53 -93.908557 1.521353 BFGS: 21 12:47:53 -94.128247 1.408314 BFGS: 22 12:47:53 -94.331201 1.298261 BFGS: 23 12:47:54 -94.517886 1.191431 BFGS: 24 12:47:54 -94.688801 1.088006 BFGS: 25 12:47:55 -94.844465 0.988109 BFGS: 26 12:47:55 -94.985413 0.891811 BFGS: 27 12:47:56 -95.112189 0.799135 BFGS: 28 12:47:56 -95.225341 0.710224 BFGS: 29 12:47:56 -95.325469 0.625556 BFGS: 30 12:47:57 -95.413248 0.545680 BFGS: 31 12:47:57 -95.489442 0.471187 BFGS: 32 12:47:57 -95.554905 0.402719 BFGS: 33 12:47:58 -95.610594 0.340983 BFGS: 34 12:47:58 -95.657575 0.286762 BFGS: 35 12:47:58 -95.697042 0.240931 BFGS: 36 12:47:59 -95.730323 0.204473 BFGS: 37 12:47:59 -95.758904 0.178409 BFGS: 38 12:48:00 -95.784407 0.163574 BFGS: 39 12:48:00 -95.808575 0.160631 BFGS: 40 12:48:00 -95.833139 0.168460 BFGS: 41 12:48:01 -95.859483 0.183684 BFGS: 42 12:48:01 -95.888411 0.202255 BFGS: 43 12:48:02 -95.920133 0.220301 BFGS: 44 12:48:02 -95.954289 0.234104 BFGS: 45 12:48:02 -95.989971 0.240055 BFGS: 46 12:48:03 -96.025736 0.234617 BFGS: 47 12:48:03 -96.059612 0.214288 BFGS: 48 12:48:04 -96.089103 0.175562 BFGS: 49 12:48:04 -96.111184 0.114895 BFGS: 50 12:48:04 -96.122293 0.028665 BFGS: 51 12:48:05 -96.122865 0.006300 BFGS: 52 12:48:05 -96.122892 0.000245 BFGS: 53 12:48:06 -96.122892 0.000002 BFGS: 54 12:48:06 -96.122892 0.000000 Minimization converged after 54 steps. Maximum force component: 5.803402841420397e-31 eV/Angstrom Maximum stress component: 4.7397304726187495e-11 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 = [[0.00000000e+00 9.82325750e-33 0.00000000e+00] [4.87726418e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.19865302e-34] [5.00000000e-01 8.19364691e-33 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([[6.569692661842853, -7.094478262031796e-32, -1.2371402121406578e-32], [-4.4380760310762024e-33, 6.569692661842853, 1.0356979662428612e-18], [1.9334752885526182e-33, 1.0356979662428429e-18, 6.569692661842853]]) forces = [[ 1.01222143e-31 -6.74814284e-33 1.75451714e-31] [-1.34962857e-32 6.74814284e-32 -1.75451714e-31] [-1.34962857e-32 -2.69925714e-32 1.61955428e-31] [ 5.39851427e-32 -4.04888570e-32 -7.42295712e-32] [ 1.04596214e-31 7.42295712e-32 1.75451714e-31] [-1.88947999e-31 4.72369999e-32 -6.41073570e-32] [ 6.74814284e-32 -1.34962857e-31 1.21466571e-31] [-8.77258569e-32 2.69925714e-32 -1.31588785e-31] [-3.30658999e-31 2.15940571e-31 -1.07970285e-31] [-2.69925714e-32 -8.09777141e-32 1.68703571e-31] [-2.15940571e-31 -3.23910856e-31 -5.39851427e-31] [ 2.03781700e-64 -4.25132999e-31 -2.83421999e-31] [-5.39851427e-32 -3.23910856e-31 -5.39851427e-32] [ 4.85866284e-31 2.15940571e-31 3.71147856e-31] [ 1.07970285e-31 -1.07970285e-31 2.15940571e-31] [ 6.74814284e-32 -2.69925714e-31 1.48459142e-31] [-4.31881142e-31 -3.84644142e-31 5.39851427e-32] [ 2.69925714e-31 3.07409538e-31 2.27749821e-32] [-1.87038145e-64 3.23910856e-31 1.07970285e-31] [ 1.24840643e-31 -4.13323749e-31 -5.39851427e-31] [-1.61955428e-31 -1.88947999e-31 1.61955428e-31] [-5.12858856e-31 -2.02444285e-31 3.23910856e-31] [ 6.07332855e-32 3.50903428e-31 -5.80340284e-31] [ 5.39851427e-32 -2.55319261e-50 -1.61955428e-31]] stress = [-4.73973047e-11 -4.73973047e-11 -4.73973047e-11 -2.75791696e-27 2.97480923e-36 1.06072525e-52] energy per atom = -4.005120488009827 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0