element:
Fe
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001

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

Optimization terminated successfully.
         Current function value: -8.970837
         Iterations: 27
         Function evaluations: 56
{'lattice_constant': 2.8367131650447845, 'cohesive_energy': 4.4854184003062745, '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': 56, 'warnflag': 0, 'repeat': 0}