[Wien] K-list bug in xcrysden

[Peter Blaha]

Pablo de la Mora reported a problem with   xcrysden:

The k-list for bandstructure plotting in a P-lattice is wrong when you
just go from Gamma-Z. It gives (0,0,1) instead of (0,0,1/2) for Z.
Fortunately, one should "see" the problem immediately since you get
a "symmetric" plot from Gamma-Z-Gamma instead of Gamma-Z.

Funny enough, the k-list is correct for Gamma-X (1/2,0,0) AND it is
always correct if you go in some other direction too,
like X-Gamma-Z or similar !!

I reported this to T.Kokalj and he corrected the problem.
The new tar ball can be downloaded from:

http://www.xcrysden.org/download/xc-1.5.23-linux_x86_64-semishared.tar.gz


Am 29.03.2011 15:09, schrieb Pablo de la Mora:

>> Try using xcrysden to generate a k-mesh for this band structure.
>>
> I use xcrysden!
> It seems that it is xcrysden that generates the problem.
> Here I send two klists, one G-Z and the other G-Z-R
>
> The 'G-Z' goes from (0 0 0) to (0 0 1)
> The 'G-Z-R' goes from (0 0 0) to (0 0 1/2) to (1/2 0 1/2)
>
>
> GAMMA 0 0 0 10 2.0-8.00 8.00 k-list generated by XCrySDen
> 0 0 1 10 2.0
> 0 0 2 10 2.0
> 0 0 3 10 2.0
> 0 0 4 10 2.0
> 0 0 5 10 2.0
> 0 0 6 10 2.0
> 0 0 7 10 2.0
> 0 0 8 10 2.0
> 0 0 9 10 2.0
> Z 0 0 10 10 2.0
> END
> [pablo at chonta prueba]$ more xcrysden-zr.klist
> GAMMA 0 0 0 12 2.0-8.00 8.00 k-list generated by XCrySDen
> 0 0 1 12 2.0
> 0 0 2 12 2.0
> 0 0 3 12 2.0
> 0 0 4 12 2.0
> 0 0 5 12 2.0
> Z 0 0 4 8 2.0
> 1 0 4 8 2.0
> 2 0 4 8 2.0
> 3 0 4 8 2.0
> R 4 0 4 8 2.0
> END

-- 

                                       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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