element:
Mo
lattice type:
sc
modelname:
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000

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

Optimization terminated successfully.
         Current function value: -10.937159
         Iterations: 27
         Function evaluations: 55
{'lattice_constant': 2.1557834297418594, 'cohesive_energy': 10.93715949238719, 'element': 'Mo', 'species': 'Mo', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 27, 'func_calls': 55, 'warnflag': 0, 'repeat': 0}