element=lattice type=modelname=Mo diamond EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Mo__MO_230319944007_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: -31.398222
         Iterations: 31
         Function evaluations: 63
{'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': 3.924777737061074, 'space_group': 'Fd-3m', 'element': 'Mo', 'lattice_constant': 5.976066374778753, 'wyckoff_code': '8a', 'crystal_structure': 'diamond', 'iterations': 31, 'warnflag': 0, 'species': 'Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo', 'func_calls': 63}