element(s): ['Co', 'Ti'] 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: ['3.1022'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[3.1022, 0, 0], [0, 3.1022, 0], [0, 0, 3.1022]] ========================================= Step Time Energy fmax BFGS: 0 11:27:08 -9.547595 0.555384 BFGS: 1 11:27:08 -9.559367 0.433136 BFGS: 2 11:27:09 -9.576558 0.034893 BFGS: 3 11:27:09 -9.576662 0.002003 BFGS: 4 11:27:09 -9.576662 0.000009 BFGS: 5 11:27:09 -9.576662 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.5228651078699792e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.0493639295434223, 7.579885413555264e-33, -2.1458059135310073e-33], [1.483276248543204e-32, 3.0493639295434223, 7.407899439352652e-19], [-7.025803658702207e-33, 7.407899439352594e-19, 3.0493639295434223]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.52286511e-10 -1.52286511e-10 -1.52286511e-10 2.74386091e-27 3.31391947e-34 -9.82460412e-52] energy per atom = -4.788331019613761 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0