element=lattice type=modelname=Al diamond EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_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: -19.953161
         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': 2.4941451543486246, 'space_group': 'Fd-3m', 'element': 'Al', 'lattice_constant': 5.990023022890097, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 32, 'warnflag': 0, 'species': 'Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al', 'func_calls': 66}