element:
H
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001

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

Optimization terminated successfully.
         Current function value: -1.121123
         Iterations: 25
         Function evaluations: 50
{'lattice_constant': 2.6171277835965157, 'cohesive_energy': 0.2802806587117978, 'element': 'H', 'species': 'H" "H" "H" "H', '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': 25, 'func_calls': 50, 'warnflag': 0, 'repeat': 0}