element=lattice type=modelname=Zr fcc EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_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: -26.321578
         Iterations: 30
         Function evaluations: 62
{'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'repeat': 0, 'cohesive_energy': 6.580394576122925, 'space_group': 'Fm-3m', 'element': 'Zr', 'lattice_constant': 4.5378458619117765, 'wyckoff_code': '4a', 'crystal_structure': 'fcc', 'iterations': 30, 'warnflag': 0, 'species': 'Zr" "Zr" "Zr" "Zr', 'func_calls': 62}