element:
H
lattice type:
diamond
modelname:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000

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

Optimization terminated successfully.
         Current function value: -4.177963
         Iterations: 29
         Function evaluations: 60
{'lattice_constant': 3.379321575164795, 'cohesive_energy': 0.5222454333152697, 'element': 'H', 'species': 'H" "H" "H" "H" "H" "H" "H" "H', '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': 29, 'func_calls': 60, 'warnflag': 0, 'repeat': 0}