element:
Ce
lattice type:
diamond
modelname:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000

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

Optimization terminated successfully.
         Current function value: -24.707221
         Iterations: 34
         Function evaluations: 72
{'lattice_constant': 7.23302960395813, 'cohesive_energy': 3.088402612899511, 'element': 'Ce', 'species': 'Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce', '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': 72, 'warnflag': 0, 'repeat': 0}