element:
Zn
lattice type:
diamond
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: -7.476641
         Iterations: 34
         Function evaluations: 70
{'lattice_constant': 6.141010418534279, 'cohesive_energy': 0.9345800860160782, 'element': 'Zn', 'species': 'Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 34, 'func_calls': 70, 'warnflag': 0, 'repeat': 0}