element:
Zn
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001

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

Optimization terminated successfully.
         Current function value: -1.092294
         Iterations: 26
         Function evaluations: 53
{'lattice_constant': 2.7702027708292007, 'cohesive_energy': 1.0922940609241956, 'element': 'Zn', 'species': 'Zn', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 26, 'func_calls': 53, 'warnflag': 0, 'repeat': 0}