element(s): ['Co', 'Fe'] AFLOW prototype label: A3B5_cI16_229_b_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8538'] model name: EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Fe', 'Fe'] representative atom coordinates = [[0. 0.5 0.5 ] [0. 0. 0. ] [0.25 0.25 0.25]] spacegroup = 229 cell = [[5.8538, 0, 0], [0, 5.8538, 0], [0, 0, 5.8538]] ========================================= Step Time Energy fmax BFGS: 0 09:05:47 -68.396874 0.811323 BFGS: 1 09:05:47 -68.424614 0.784277 BFGS: 2 09:05:48 -68.533585 0.669048 BFGS: 3 09:05:48 -68.625414 0.555585 BFGS: 4 09:05:48 -68.700316 0.443271 BFGS: 5 09:05:48 -68.758438 0.331798 BFGS: 6 09:05:48 -68.799869 0.220632 BFGS: 7 09:05:48 -68.824590 0.108105 BFGS: 8 09:05:48 -68.831827 0.009294 BFGS: 9 09:05:48 -68.831878 0.000316 BFGS: 10 09:05:48 -68.831878 0.000001 BFGS: 11 09:05:48 -68.831878 0.000000 Minimization converged after 11 steps. Maximum force component: 9.406462712056174e-31 eV/Angstrom Maximum stress component: 4.072346545359511e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.51726813e-16 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.51726813e-16] [5.00000000e-01 7.58634067e-17 7.58634067e-17] [4.78182351e-49 5.00000000e-01 7.58634067e-17] [0.00000000e+00 7.58634067e-17 5.00000000e-01] [5.30889056e-65 7.58634067e-17 7.58634067e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01]] cellpar = Cell([[5.723571889421984, 3.8357092947422946e-32, 1.0930291331387233e-32], [3.2484139680065674e-32, 5.723571889421984, -5.654526407170985e-18], [-1.7709335501510765e-33, -5.654526407170687e-18, 5.723571889421984]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.32109381e-31 4.70323136e-31 -3.88016587e-31] [ 2.11645411e-31 5.59771798e-31 3.95365386e-31] [-4.58565057e-31 -7.05484703e-32 3.99774665e-31] [-2.77784602e-31 -9.23009154e-31 7.76033174e-31] [-3.88016587e-31 4.64649460e-49 -4.70323136e-31] [ 2.35161568e-32 1.29338862e-31 5.87903920e-31] [ 1.74901416e-31 -8.23065487e-32 -5.93782959e-31] [ 1.17580784e-31 9.40646271e-31 2.46919646e-31]] stress = [-4.07234655e-12 -4.07234655e-12 -4.07234655e-12 4.39750327e-28 2.19484052e-34 -1.57697394e-50] energy per atom = -4.301992402563993 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0