element=lattice type=modelname=Au diamond EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Au__MO_684444719999_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


Failed to perform relaxation using initial lattice constant guess of 3.0 Angstroms


Attempting to perform relaxation using initial lattice constant guess of 3.5 Angstroms


Failed to perform relaxation using initial lattice constant guess of 3.5 Angstroms


Attempting to perform relaxation using initial lattice constant guess of 4.0 Angstroms

Optimization terminated successfully.
         Current function value: -23.478976
         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': 2.934871961710609, 'space_group': 'Fd-3m', 'element': 'Au', 'lattice_constant': 5.796925687789924, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Au" "Au" "Au" "Au" "Au" "Au" "Au" "Au', 'func_calls': 64}