element:
Hf
lattice type:
fcc
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: -25.875538
         Iterations: 31
         Function evaluations: 63
{'lattice_constant': 4.570210486650467, 'cohesive_energy': 6.468884481776535, 'element': 'Hf', 'species': 'Hf" "Hf" "Hf" "Hf', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 31, 'func_calls': 63, 'warnflag': 0, 'repeat': 0}