Dear prof. Peter Blaha Yes. What I encountered is the gap problem :)
In my case only mBJ+SO+EECE reproduced the metal to insulator transition, while the other methods failed. However the energy gap is pretty large, against my expectation. That's why I suspect an overestimation of the correlation effects. I appreciate your useful advice, and will try [mBJ+SO+EECE]→[mBJ+SO]. Have a happy weekend.!♧ - Kyohoon
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html