element=lattice type=modelname=Ta diamond EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_000

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: -41.862321
         Iterations: 31
         Function evaluations: 64
{'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': 5.232790116322613, 'space_group': 'Fd-3m', 'element': 'Ta', 'lattice_constant': 5.447556281089788, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta', 'func_calls': 64}