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 12:59:04 -68.396874 0.8113 BFGS: 1 12:59:04 -68.424614 0.7843 BFGS: 2 12:59:04 -68.533585 0.6690 BFGS: 3 12:59:04 -68.625414 0.5556 BFGS: 4 12:59:04 -68.700316 0.4433 BFGS: 5 12:59:04 -68.758438 0.3318 BFGS: 6 12:59:05 -68.799869 0.2206 BFGS: 7 12:59:05 -68.824590 0.1081 BFGS: 8 12:59:05 -68.831827 0.0093 BFGS: 9 12:59:05 -68.831878 0.0003 BFGS: 10 12:59:05 -68.831878 0.0000 BFGS: 11 12:59:05 -68.831878 0.0000 Minimization converged after 11 steps. Maximum force component: 1.4580017203682986e-30 eV/Angstrom Maximum stress component: 4.073557674895134e-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] [5.87628247e-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([[5.723571889420381, 5.125832709571519e-32, -1.1000718883339889e-32], [2.713381878925992e-32, 5.723571889420381, 4.576564692727901e-18], [5.1565834644759495e-33, 4.576564692728208e-18, 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] [ 3.64500430e-31 3.99774665e-31 -5.76145841e-31] [ 9.40646271e-32 -1.41096941e-31 -1.91068774e-31] [-3.99774665e-31 4.23290822e-31 3.52742352e-31] [-3.23347156e-32 -1.88129254e-31 4.46806979e-31] [-9.40646271e-32 3.29226195e-31 4.46806979e-31] [ 4.58565057e-31 -5.29113528e-32 3.76258508e-31] [-1.91068774e-31 5.17355449e-31 -8.23065487e-32] [-3.05710038e-31 7.52517017e-31 -1.45800172e-30]] stress = [-4.07355767e-12 -4.07355767e-12 -4.07355767e-12 -1.95960001e-28 6.27097292e-35 9.99233660e-52] energy per atom = -4.3019924025633 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0