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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 10:09:33 -68.396874 0.811323 BFGS: 1 10:09:35 -68.424614 0.784277 BFGS: 2 10:09:36 -68.533585 0.669048 BFGS: 3 10:09:36 -68.625414 0.555585 BFGS: 4 10:09:36 -68.700316 0.443271 BFGS: 5 10:09:36 -68.758438 0.331798 BFGS: 6 10:09:36 -68.799869 0.220632 BFGS: 7 10:09:36 -68.824590 0.108105 BFGS: 8 10:09:36 -68.831827 0.009294 BFGS: 9 10:09:36 -68.831878 0.000316 BFGS: 10 10:09:36 -68.831878 0.000001 BFGS: 11 10:09:36 -68.831878 0.000000 Minimization converged after 11 steps. Maximum force component: 9.1713011442522e-31 eV/Angstrom Maximum stress component: 4.073612248505342e-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 = [[1.91272940e-48 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] [4.06884910e-48 7.58634067e-17 5.00000000e-01] [2.65444528e-64 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([[5.723571889420381, -3.5813259966334995e-32, -2.1141603258650994e-32], [-1.8362764195268943e-32, 5.723571889420381, -3.211011074305365e-17], [7.959392150964547e-32, -3.211011074305343e-17, 5.723571889420381]]) 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] [ 3.82137548e-31 6.58452390e-31 4.70323136e-31] [-3.76258508e-31 -3.05710038e-31 -6.46694311e-32] [ 1.17580784e-31 7.99549331e-31 6.11420076e-31] [-3.29226195e-31 1.17580784e-31 5.64387763e-31] [ 4.93839292e-31 -1.17580784e-31 -1.88129254e-31] [ 5.17355449e-31 -8.58339722e-31 -8.46581644e-31] [ 1.11701745e-31 -5.05597371e-31 -1.41096941e-31] [ 1.64613097e-31 5.17355449e-31 -9.17130114e-31]] stress = [-4.07361225e-12 -4.07361225e-12 -4.07361225e-12 -8.44637361e-28 -3.76258375e-34 -2.21307509e-50] energy per atom = -4.301992402563297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0