element=lattice type=modelname=Zr fcc EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005

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: -25.755108
         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': 6.438777010766756, 'space_group': 'Fm-3m', 'element': 'Zr', 'lattice_constant': 4.544524097442632, 'wyckoff_code': '4a', 'crystal_structure': 'fcc', 'iterations': 30, 'warnflag': 0, 'species': 'Zr" "Zr" "Zr" "Zr', 'func_calls': 62}