element(s): ['Al', '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: ['7.0562'] model name: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.0562, 0, 0], [0, 7.0562, 0], [0, 0, 7.0562]] ========================================= Step Time Energy fmax BFGS: 0 17:16:34 -87.968658 1.6016 BFGS: 1 17:16:34 -88.078220 1.5907 BFGS: 2 17:16:34 -88.315012 1.5664 BFGS: 3 17:16:34 -88.548094 1.5412 BFGS: 4 17:16:35 -88.777345 1.5153 BFGS: 5 17:16:35 -89.002639 1.4885 BFGS: 6 17:16:35 -89.223844 1.4608 BFGS: 7 17:16:35 -89.440820 1.4321 BFGS: 8 17:16:35 -89.653420 1.4024 BFGS: 9 17:16:35 -89.861491 1.3717 BFGS: 10 17:16:35 -90.064871 1.3399 BFGS: 11 17:16:35 -90.263391 1.3069 BFGS: 12 17:16:35 -90.456875 1.2727 BFGS: 13 17:16:35 -90.645136 1.2372 BFGS: 14 17:16:35 -90.827980 1.2005 BFGS: 15 17:16:35 -91.005188 1.1620 BFGS: 16 17:16:35 -91.176466 1.1214 BFGS: 17 17:16:35 -91.341497 1.0787 BFGS: 18 17:16:36 -91.499953 1.0337 BFGS: 19 17:16:36 -91.651493 0.9864 BFGS: 20 17:16:36 -91.795779 0.9370 BFGS: 21 17:16:36 -91.932498 0.8856 BFGS: 22 17:16:36 -92.061349 0.8321 BFGS: 23 17:16:36 -92.182040 0.7768 BFGS: 24 17:16:36 -92.294282 0.7195 BFGS: 25 17:16:36 -92.397795 0.6604 BFGS: 26 17:16:36 -92.492302 0.5994 BFGS: 27 17:16:36 -92.577529 0.5366 BFGS: 28 17:16:36 -92.653203 0.4720 BFGS: 29 17:16:36 -92.719051 0.4057 BFGS: 30 17:16:36 -92.774822 0.3377 BFGS: 31 17:16:36 -92.820276 0.2681 BFGS: 32 17:16:37 -92.855171 0.1969 BFGS: 33 17:16:37 -92.879261 0.1240 BFGS: 34 17:16:37 -92.892296 0.0495 BFGS: 35 17:16:37 -92.894719 0.0009 BFGS: 36 17:16:37 -92.894720 0.0000 BFGS: 37 17:16:37 -92.894720 0.0000 Minimization converged after 37 steps. Maximum force component: 1.723603852851885e-30 eV/Angstrom Maximum stress component: 3.737852386861537e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[2.37534657e-33 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.27352857e-33] [5.00000000e-01 5.91497550e-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([[6.5547823758701425, -3.990630070735092e-33, 3.038497035373244e-34], [-2.1946752243996118e-34, 6.5547823758701425, -1.0125630255651915e-19], [-1.6083341675841436e-34, -1.0125630255651918e-19, 6.5547823758701425]]) forces = [[ 7.91107237e-32 6.48034652e-32 1.07725241e-31] [ 8.75267582e-32 -1.61587861e-31 -8.24771375e-32] [ 6.73282755e-32 -2.82778757e-31 6.73282755e-32] [ 4.03969653e-32 3.15601291e-31 -1.78419930e-31] [ 2.69313102e-32 -1.34656551e-31 8.07939306e-32] [ 2.69313102e-32 2.69313102e-32 -1.48122206e-31] [-1.21190896e-31 8.07939306e-32 -2.69313102e-32] [ 1.21190896e-31 6.73282755e-32 -2.01984827e-31] [-1.07725241e-31 -6.46351445e-31 -2.86145171e-32] [ 3.50107033e-31 8.28137789e-31 1.07725241e-30] [-2.69313102e-32 -1.61587861e-31 1.61587861e-31] [ 2.92877998e-31 2.69313102e-31 -1.13111503e-30] [-9.35863029e-31 -1.72360385e-30 -9.69527167e-31] [-2.96244412e-31 -4.95704428e-31 -7.00214065e-31] [ 4.30900963e-31 -9.42595857e-31 -5.38626204e-32] [ 1.61587861e-31 -5.58824687e-31 -3.77038343e-31] [-1.13111503e-30 9.15664547e-31 -1.78419930e-31] [-4.79713963e-31 -6.73282755e-31 -8.34870616e-31] [-5.92488824e-31 6.73282755e-31 -1.21190896e-30] [ 3.23175722e-31 2.93818901e-51 -1.90202378e-31] [ 1.24557310e-31 -4.71297929e-31 -1.07725241e-31] [-5.38626204e-32 5.38626204e-31 4.64565101e-31] [ 5.38626204e-32 -7.01055669e-31 1.37349682e-30] [-1.34656551e-31 -5.92488824e-31 -2.69313102e-31]] stress = [-3.73785239e-10 -3.73785239e-10 -3.73785239e-10 2.42524830e-27 -2.39068666e-35 2.28888997e-52] energy per atom = -3.8706133472155675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0