[Wien] non-corrolated orbitals and GGA+U approximation

[masoud majidiyan]

Dear pro.Balha,
we want to know if it is reasonable to use GGA+U for the
non-corrolated orbitals like p orbitals?
we have used GGA+U for O-2p and Zn-3d orbitals with Ud=0.98 Ry and
Up=1.1Ry and in this case we obtained the band gap of ZnO ( wurtzite
structure) 3.03 eV , which is very close to the experimental
results.Also, we have used MBJLDA approximation and  obtained the
energy gap 2.2 eV, which is quite smaller than the value obtained
using GGA+U approximation, although we expected to get  an exact
result with MBJLDA!
thank you very much in advance
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