[Wien] k points quesion?

[Fecher, Gerhard]

I do not know too much about Crystal or VASP,
but I know that some codes (KKR) use the number of points in the  irreducible  wedge of the Brillouin zone
whereas in kgen of Wien2k you give the number for the full Brillouin zone. 
In numbers
3000 k points the full zone may become only 150 k points the  irreducible  wedge of the Brillouin zone for a highly symmetric system
and indeed, Wien2k will only use the 150 k points in the calculation.

Probably this causes the confusion

Ciao
Gerhard



====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Freitag, 29. Juni 2012 20:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] k points quesion?

Wien2k does not need more k-points than other codes.

It is you, who defines the number of k-points. If you want, just specify
1 k-point. But beware: your results may be complete nonsense !

It is your responsibility to enter a number of k-points such that the
quantities of interest are converged.


Am 29.06.2012 16:46, schrieb xiao.jianping at bccms.uni-bremen.de:
> Dear All,
>
> I am confused by the k point sampling in wien2K. It is so huge number!! I
> have used some other codes, such as CRYSTAL and VASP. Both need few k
> points in IBZ. Why wien2k needs so many k points?
>
>
> All the best
> Jianping
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671


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