element:
B
lattice type:
bcc
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: -5.512884
         Iterations: 28
         Function evaluations: 59
{'lattice_constant': 2.7261006832122803, 'cohesive_energy': 2.756441849542757, 'element': 'B', 'species': 'B" "B', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 28, 'func_calls': 59, 'warnflag': 0, 'repeat': 0}