element:
Fe
lattice type:
sc
modelname:
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000

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

Optimization terminated successfully.
         Current function value: -3.030175
         Iterations: 26
         Function evaluations: 52
{'lattice_constant': 2.452851302921772, 'cohesive_energy': 3.030175440404028, 'element': 'Fe', 'species': 'Fe', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 26, 'func_calls': 52, 'warnflag': 0, 'repeat': 0}