element:
Mo
lattice type:
bcc
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: -25.357701
         Iterations: 25
         Function evaluations: 51
{'lattice_constant': 2.459976688027382, 'cohesive_energy': 12.678850581193407, 'element': 'Mo', 'species': 'Mo" "Mo', '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': 25, 'func_calls': 51, 'warnflag': 0, 'repeat': 0}