element:
F
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000

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

Optimization terminated successfully.
         Current function value: -0.015517
         Iterations: 29
         Function evaluations: 59
{'lattice_constant': 3.546366110444069, 'cohesive_energy': 0.015517002497924932, 'element': 'F', 'species': 'F', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 29, 'func_calls': 59, 'warnflag': 0, 'repeat': 0}