element:
Si
lattice type:
diamond
modelname:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000

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

Optimization terminated successfully.
         Current function value: -35.801200
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 5.355957195162773, 'cohesive_energy': 4.475149946921935, 'element': 'Si', 'species': 'Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si', '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': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}