element:
S
lattice type:
fcc
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: -5.291833
         Iterations: 41
         Function evaluations: 82
{'lattice_constant': 4.360442727804184, 'cohesive_energy': 1.322958273797107, 'element': 'S', 'species': 'S" "S" "S" "S', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 41, 'func_calls': 82, 'warnflag': 0, 'repeat': 0}