element:
Fe
lattice type:
bcc
modelname:
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_002

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

Optimization terminated successfully.
         Current function value: -8.560004
         Iterations: 27
         Function evaluations: 55
{'lattice_constant': 2.8601954504847527, 'cohesive_energy': 4.2800018672624445, 'element': 'Fe', 'species': 'Fe" "Fe', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 27, 'func_calls': 55, 'warnflag': 0, 'repeat': 0}