Dear Prof. P. Blaha and Wien2k users;
after a GLLB calculation , I analyze the gap by "analyze option" and I found a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band structure I found a band overlap (no bandgap)!!! have you a suggestion to resolve this problem? I note that I used the following commands to plot the band strcuture x lapw1 -band -up -gllb -p x lapw1 -band -dn -gllb -p x lapw2 -band -qtl -up -gllb -p x lapw2 -band -qtl -dn -gllb -p
_______________________________________________ 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
