Dear Sir, I am wondering if the LDA+U/Bext can add on the p orbital. I see the value of lorb is only 2(which means the d orbital) through the whole manual. I tried the f orbitals, it worked. But it failed when I tried p orbitals.
Looking forward to your reply. Thanks very much. Best, Rossie
_______________________________________________ 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