[Wien] position of f-orbitals

[hiroshi.nakano at sharp.co.jp]

Dear all

I am calculating rare-earth doped insulators.
The materials should have f-orbital between the host materials’ bandgap in density of states(DOS).
Experiment supports this fact.
However, in some cases, the DOS calculated with WIEN2k does not put f-orbital inside the host materials’ bandgap.

Basically, I calculated with GGA functional and have already applied DFT+U.
I get some f-orbital stayed in the valence band of host materials.
In this case, the energy of f-orbitals are underestimated.
In other case, f-orbitals are inside the conduction band of host materials, that is, overestimated.

My questions are:
Does these kinds of situation usually happen in f-orbitals?
Are there any good way to calculate f-orbitals precisely except DFT+U in WIEN2k?

Best Regards,
Nakano
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