[Wien] turn off bloechl correction?
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Tue Aug 17 11:50:20 CEST 2004
> I have been doing optics calculations and noticed that I get
> transitions at energies that are too low (i.e. no two eigenvalues
> separated by Ef have this small of an energy difference). I think that
> the problem is the Bloechl correction, which I know can be turned off in
> case.in2, but can this be turned off for the BZ integration during joint?
joint is using the "weights" from x lapw2 -fermi; thus it's turned off
when you changed case.in2
Check these weight files. With Bloechl-correction negative weights can occur!
otherwise they must be positive or zero).
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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