element=lattice type=modelname=Zr bcc EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Zr__MO_380166217430_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: -12.684040
         Iterations: 27
         Function evaluations: 56
{'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'repeat': 0, 'cohesive_energy': 6.3420197699473615, 'space_group': 'Im-3m', 'element': 'Zr', 'lattice_constant': 3.58965997695923, 'wyckoff_code': '2a', 'crystal_structure': 'bcc', 'iterations': 27, 'warnflag': 0, 'species': 'Zr" "Zr', 'func_calls': 56}