element:
O
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001

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

Optimization terminated successfully.
         Current function value: 5.504319
         Iterations: 28
         Function evaluations: 62
{'lattice_constant': 2.8697853088378906, 'cohesive_energy': -1.376079844317794, 'element': 'O', 'species': 'O" "O" "O" "O', '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': 28, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}