[Wien] Electronic band structure (GLLB)

Wien2k User wien2k.user at gmail.com
Thu Sep 6 19:23:25 CEST 2018


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
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