[xcrysden] [Wien] xcrysden bug of Wien2k FS calculation ??

[Tone Kokalj]

On Mon, 2008-11-17 at 15:07 +0100, Moritz Hoesch wrote:
> Hi 明文美,
> 
> sorry for the late answer. This is probably a problem of xcrysden. It
> uses a very old-fashioned way of giving the k-list to lapw1 by inserting
> it into the case.in1 file. When I use XCrySDen-1.4.1 with Wien2k07, it
> always fails to calculate the right Fermi level (x lapw2 -fermi).
> Sometimes putting in the right Fermi level works (look it up in
> 'case.scf' or 'analyze case.scf :FER'). Sometimes even this doesn't
> work. Xcrysden was still working correctly with Wien2k05, so when I
> really need it I roll back to that version.


This part of xcrysden code was done for the Wien97, and as apparent from
your message, it worked OK up to Wien2k05. The problem is that I didn't
use Wien for quite long time. If somebody can give me a description of
what should be changed (i.e. what is the new recipe for giving the
k-list and calculating the Fermi level) I can adopt the program
accordingly.

Regards, Tone
-- 
Tone Kokalj <tone.kokalj at ijs.si>
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel:
+386-1-477-3523 // fax:+386-1-477-3822)