[Wien] LDA+U+SO is applicable to f orbitals only in rare-earths?

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

[Wien] (no subject)

Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well  but in the band struct x irrep i have this error  : trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w So how to result this error please Cordially mouna mesbahi

Re: [Wien] (no subject)

Dear Mona, Make sure you need to use x irrep for your system; else, you may skip this step. Ahmad On Tue, Apr 2, 2013 at 3:10 PM, Mouna Mesbahi mouna.mesb...@yahoo.frwrote: Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well but in the band