element:
Zr
lattice type:
sc
modelname:
Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000

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

Optimization terminated successfully.
         Current function value: -5.586055
         Iterations: 28
         Function evaluations: 57
{'lattice_constant': 2.9986276626586914, 'cohesive_energy': 5.586055185356665, 'element': 'Zr', 'species': 'Zr', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 28, 'func_calls': 57, 'warnflag': 0, 'repeat': 0}