element(s): ['Co'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5032', '1.5893656'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5032, 0, 0], [-1.2516, 2.1678347907532, 0], [0, 0, 3.9785]] ========================================= Step Time Energy fmax BFGS: 0 14:50:32 -8.801710 0.6978 BFGS: 1 14:50:32 -8.810147 0.5169 BFGS: 2 14:50:32 -8.819065 0.0912 BFGS: 3 14:50:32 -8.819309 0.0660 BFGS: 4 14:50:32 -8.819772 0.0609 BFGS: 5 14:50:32 -8.820012 0.0314 BFGS: 6 14:50:32 -8.820076 0.0108 BFGS: 7 14:50:32 -8.820081 0.0016 BFGS: 8 14:50:32 -8.820081 0.0001 BFGS: 9 14:50:32 -8.820081 0.0000 BFGS: 10 14:50:32 -8.820081 0.0000 BFGS: 11 14:50:32 -8.820081 0.0000 Minimization converged after 11 steps. Maximum force component: 3.3487580750458234e-32 eV/Angstrom Maximum stress component: 4.412753817954442e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.5120250276077565, -3.698847888063447e-18, -3.9812283420983653e-36], [-1.2560125138038782, 2.1754774888506225, -7.458173287200716e-36], [-2.8930629875160607e-36, -5.337569411395005e-36, 4.075252976496929]]) forces = [[-2.37731697e-68 -4.38604150e-68 3.34875808e-32] [ 7.74077475e-33 -4.46913839e-33 -3.34875808e-32]] stress = [-4.64760649e-12 -4.64760649e-12 -4.41275382e-11 -7.82048738e-34 2.50842250e-34 1.00696370e-27] energy per atom = -4.41004050369131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0