element=lattice type=modelname=Zr fcc EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_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: -6.438777
         Iterations: 31
         Function evaluations: 65
{'basis_atoms': '[[0.0 0.0 0.0] [0.0 0.5 0.5] [0.5 0.0 0.5] [0.5 0.5 0.0]]', 'repeat': 0, 'cohesive_energy': 6.438777010766682, 'space_group': 'Fm-3m', 'element': 'Zr', 'lattice_constant': 4.5445241689682065, 'wyckoff_code': '4a', 'crystal_structure': 'fcc', 'iterations': 31, 'warnflag': 0, 'species': 'Zr" "Zr" "Zr" "Zr', 'func_calls': 65}