[Wien] large QTL-B value

[stargmoon]

Dear Prof. Blaha,
 
Thanks for your reply. My E-windows is the same as I did scf calculations, that's -7.0 to 2.0.
 
Best,
 
Stargmoon

Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at> wrote:
> After I finished the converged self-consistent calculation, I did "x lapw2 -qtl" in order to calculate the DOS. During the self-consistent calculation, I didn't get any QTL-B values, however, after I did the "x lapw2 -qtl" I found a big (around 10) QTL-B values in file case.scf2. What did this QTL-B value come from? Except this weird QTL-B value, every thing is Ok, I mean the total number of electrons, and the Fermi level.

This comes from unoccupied states at high energy (what was your E-window
?)
You can ignore that, except when you are explicitly interested in the
unoccupied DOS (optic, absorption spectra)

P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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