element:
B
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: -12.671692
         Iterations: 31
         Function evaluations: 68
{'lattice_constant': 3.8497924506664276, 'cohesive_energy': 3.1679228767141163, 'element': 'B', 'species': 'B" "B" "B" "B', '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': 31, 'func_calls': 68, 'warnflag': 0, 'repeat': 0}