element=lattice type=modelname=Ta diamond EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_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: -40.201589
         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': 5.025198666849288, 'space_group': 'Fd-3m', 'element': 'Ta', 'lattice_constant': 5.524222791194921, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta', 'func_calls': 66}