element:
Hf
lattice type:
diamond
modelname:
Tersoff_LAMMPS_DawLawsonBauschlicher_2011_HfB__MO_328263916986_000

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

Optimization terminated successfully.
         Current function value: -38.548878
         Iterations: 34
         Function evaluations: 68
{'lattice_constant': 6.5385513082146645, 'cohesive_energy': 4.818609725869056, 'element': 'Hf', 'species': 'Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf" "Hf', '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': 34, 'func_calls': 68, 'warnflag': 0, 'repeat': 0}