[xcrysden] K-point selection in the xcrysden for graphene

[Tone Kokalj]

On Mon, 2012-09-24 at 16:11 +0530, beda singh wrote:
> Hi, 
> Recently I have started using xcrysden and have some questions
> regarding the K-point selection. I have considered a graphene
> structure with two carbon atoms in the unit cell. From the K-path
> selection, I can see the primitive brillouin zone is hexagonal in
> structure and I can directly read coordinates of the symmetric points
> viz. Gamma, M and K in the reciprocal lattice. But when I increase the
> number of carbon atoms in the unit cell say four atoms or eight stoms,
> the primitive brillouin zone comes out  not to be hexagonal but
> rectangular in shape which is wrong. 

The shape of the Brillouin zone depends on the shape of your supercell.
If you have chosen a rectangular supercell then also the corresponding
Brillouin zone will be rectangular.

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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