Respected Dr. Peter Blaha and other users presently i am doing band structure calculations of rare earth semiconductor system. i perform GGA+U+SO and i applied the U to f orbitals. i found that the band gap of the compound is not matching the experimental value. then i tried to apply the same value of U to d orbital of the same atom and i obtained the correct band gap. my system is having 14 f electrons where as d orbital is partially filled. Is it right to apply U to whatever orbital we wish or it must be applied to both valence orbitals (here d and f)
Thanks in advance with regards Idris Hamid
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