element:
Zr
lattice type:
sc
modelname:
EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -6.044928
         Iterations: 28
         Function evaluations: 58
{'lattice_constant': 2.9961732029914856, 'cohesive_energy': 6.04492766295519, 'element': 'Zr', 'species': 'Zr', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 28, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}