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_2020_FeNiCrCoAl__MO_820335782779_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 16:07:02 -68.396874 0.8113 BFGS: 1 16:07:03 -68.424614 0.7843 BFGS: 2 16:07:03 -68.533585 0.6690 BFGS: 3 16:07:03 -68.625414 0.5556 BFGS: 4 16:07:03 -68.700316 0.4433 BFGS: 5 16:07:03 -68.758438 0.3318 BFGS: 6 16:07:03 -68.799869 0.2206 BFGS: 7 16:07:03 -68.824590 0.1081 BFGS: 8 16:07:03 -68.831827 0.0093 BFGS: 9 16:07:04 -68.831878 0.0003 BFGS: 10 16:07:04 -68.831878 0.0000 BFGS: 11 16:07:04 -68.831878 0.0000 Minimization converged after 11 steps. Maximum force component: 1.5195479119417304e-30 eV/Angstrom Maximum stress component: 4.073074752718902e-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 = [[4.78182351e-49 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] [0.00000000e+00 5.00000000e-01 7.58634067e-17] [9.51393575e-50 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([[5.723571889421983, 1.5495338312113844e-32, -1.5638125033045334e-32], [2.889896733909205e-32, 5.723571889421983, -3.697289591388762e-18], [-2.656485937537036e-32, -3.69728959138844e-18, 5.723571889421983]]) 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] [-3.88016587e-31 -1.31690478e-30 1.05822706e-31] [ 5.17355449e-31 -1.89231574e-32 1.51954791e-30] [ 3.76258508e-31 -4.23290822e-31 -6.58452390e-31] [ 1.49915499e-31 1.27575151e-30 -1.88129254e-31] [ 1.41096941e-31 -4.70323136e-31 4.23290822e-31] [-4.46806979e-31 -1.88129254e-31 -8.46581644e-31] [-7.23121821e-31 1.19932400e-30 9.64162428e-31] [-4.93839292e-31 -1.12877553e-30 -9.75920506e-31]] stress = [-4.07307475e-12 -4.07307475e-12 -4.07307475e-12 -9.90247608e-28 1.48935607e-34 4.04141226e-52] 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