element=lattice type=modelname=Ti diamond EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_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: -7.132491
         Iterations: 32
         Function evaluations: 67
{'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.0 0.5 0.5] [0.25 0.75 0.75] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.5 0.5 0.0] [0.75 0.75 0.25]]', 'repeat': 0, 'cohesive_energy': 3.5662456476220687, 'space_group': 'Fd-3m', 'element': 'Ti', 'lattice_constant': 6.097553586959847, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti', 'func_calls': 67}