element:
Fe
lattice type:
sc
modelname:
Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000

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

Optimization terminated successfully.
         Current function value: -3.172588
         Iterations: 27
         Function evaluations: 54
{'lattice_constant': 2.2425329461693764, 'cohesive_energy': 3.172588193548616, 'element': 'Fe', 'species': 'Fe', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 27, 'func_calls': 54, 'warnflag': 0, 'repeat': 0}