element=lattice type=modelname=Al diamond EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_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: -19.752594
         Iterations: 32
         Function evaluations: 67
{'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': 2.4690742138332005, 'space_group': 'Fd-3m', 'element': 'Al', 'lattice_constant': 6.046538615226754, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al', 'func_calls': 67}