element=lattice type=modelname=Ti diamond EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 2.5 Angstroms


Attempting to perform relaxation using initial lattice constant guess of 3.0 Angstroms

Optimization terminated successfully.
         Current function value: -27.018277
         Iterations: 32
         Function evaluations: 66
{'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'repeat': 0, 'cohesive_energy': 3.37728463740118, 'space_group': 'Fd-3m', 'element': 'Ti', 'lattice_constant': 6.03951771855355, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti', 'func_calls': 66}