element(s): ['Co', 'Ni'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8488'] model name: EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.8488, 0, 0], [0, 2.8488, 0], [0, 0, 2.8488]] ========================================= Step Time Energy fmax BFGS: 0 14:50:11 -8.470999 0.7631 BFGS: 1 14:50:11 -8.494900 0.6794 BFGS: 2 14:50:11 -8.534846 0.1416 BFGS: 3 14:50:11 -8.536813 0.0093 BFGS: 4 14:50:11 -8.536821 0.0002 BFGS: 5 14:50:11 -8.536821 0.0000 BFGS: 6 14:50:11 -8.536821 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5085410456320844e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.9224163009339033, 9.390839935844719e-33, 1.1500871533647995e-33], [9.326288076290506e-33, 2.9224163009339033, 1.6050465071224078e-17], [1.4439712897520769e-33, 1.6050465071224075e-17, 2.9224163009339033]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.50854105e-12 1.50854105e-12 1.50854105e-12 -1.35031701e-28 -9.02020305e-35 5.51064265e-51] energy per atom = -4.26841067217451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0