element:
H
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: -0.036430
         Iterations: 27
         Function evaluations: 54
{'lattice_constant': 2.8637693747878075, 'cohesive_energy': 0.018214979765415598, 'element': 'H', 'species': 'H" "H', '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': 27, 'func_calls': 54, 'warnflag': 0, 'repeat': 0}