element:
B
lattice type:
diamond
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: -59.103323
         Iterations: 33
         Function evaluations: 69
{'lattice_constant': 4.413796216249466, 'cohesive_energy': 7.387915395404491, 'element': 'B', 'species': 'B" "B" "B" "B" "B" "B" "B" "B', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 33, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}