<DIV>Dear Prof. Blaha,</DIV>
<DIV> </DIV>
<DIV>Thanks for your reply. My E-windows is the same as I did scf calculations, that's -7.0 to 2.0.</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> 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.<BR><BR>This comes from unoccupied states at high energy (what was your E-window<BR>?)<BR>You can ignore that, except when you are explicitly interested in the<BR>unoccupied DOS (optic, absorption spectra)<BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at!
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