[Pw_forum] Brillouin Zone for my supercell

[Eyvaz Isaev]

Hi,

Let me add that BZ is defined by crystal lattice type (irrespective of supercell 
or simple lattice). So, if you know (should know) Brave lattice type (ibrav), 
then  have look at  Bradley and  Cracknell textbook "The Mathematical Theory of 
Symmetry in Solids: Representation Theory for Point Groups and Space Groups"  or 
visit Bilbao Crystallographic Server.  Yes, XCrysDen is helpful if you have a 
complex structure (non-cubic and non-hexagonal) where the shape of IBZ  depends 
on the axis ratio.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Duy Le <ttduyle at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thu, October 28, 2010 7:28:59 PM
Subject: Re: [Pw_forum] Brillouin Zone for my supercell

I doubt that QE has. Try Xcrysden.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Thu, Oct 28, 2010 at 1:22 PM, Elie Moujaes <elie.moujaes at hotmail.co.uk> 
wrote:

Dear All,
> 
>I am working with a supercell of 60 Carbon atoms. I am trying to do scf and band 
>structure calculations. Is there anything in QE that is used to draw the 
>Brillouin zone for my supercell as I need to find the coordinates of the points 
>that are intercepts with the walls of the Brillouin zone or maybe find 
>coordinates of high symmetry points in the BZ? How can I get such information?
> 
>Regards
> 
>Elie Moujaes
>University of Nottingham
>BG7 2RD
>
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