element:
Zr
lattice type:
fcc
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: -25.202501
         Iterations: 31
         Function evaluations: 63
{'lattice_constant': 4.552880376577377, 'cohesive_energy': 6.300625231940186, 'element': 'Zr', 'species': 'Zr" "Zr" "Zr" "Zr', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', '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]]', 'iterations': 31, 'func_calls': 63, 'warnflag': 0, 'repeat': 0}