[Wien] EFG + ETA calculation

[Marcelo Barbosa]

Dear all,

I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the usual GGA method gives me an ETA near 1 when experimentally it is known to be between 0.0 and 0.1.
I would like then to ask what is the best method to get good EFG and ETA values in such a case:
- use GGA+U for the 3d orbitals of Ga and 4d orbitals of Cd?
- use onsite-exact-exchange / hybrid functionals for those orbits?
- use hybrid functionals for all electrons?
or do you think these different options won’t change the ETA?

Best regards,
Marcelo Barbosa