element:
Mo
lattice type:
sc
modelname:
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001

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

Optimization terminated successfully.
         Current function value: -5.987485
         Iterations: 25
         Function evaluations: 50
{'lattice_constant': 2.5732081308960915, 'cohesive_energy': 5.987485301656636, 'element': 'Mo', 'species': 'Mo', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 25, 'func_calls': 50, 'warnflag': 0, 'repeat': 0}