element:
Fe
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000

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

Optimization terminated successfully.
         Current function value: -17.360084
         Iterations: 29
         Function evaluations: 61
{'lattice_constant': 3.627988576889038, 'cohesive_energy': 4.340020917670069, 'element': 'Fe', 'species': 'Fe" "Fe" "Fe" "Fe', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 29, 'func_calls': 61, 'warnflag': 0, 'repeat': 0}