element:
Hg
lattice type:
bcc
modelname:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002

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

Optimization terminated successfully.
         Current function value: -1.016053
         Iterations: 31
         Function evaluations: 63
{'lattice_constant': 3.690467059612274, 'cohesive_energy': 0.5080264417882849, 'element': 'Hg', 'species': 'Hg" "Hg', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 31, 'func_calls': 63, 'warnflag': 0, 'repeat': 0}