element:
S
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000

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

Optimization terminated successfully.
         Current function value: -2.967548
         Iterations: 36
         Function evaluations: 72
{'lattice_constant': 3.3348995000123978, 'cohesive_energy': 1.4837737879863286, 'element': 'S', 'species': 'S" "S', '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': 36, 'func_calls': 72, 'warnflag': 0, 'repeat': 0}