[Pw_forum] Graphene_fixed calculation

[siddheshwar chopra]

Dear Muthu,
You said it right.. I have used Avogadro but was unclear about the
supercell concept. What I get from repeating UNIT CELL of graphene in
AVOGADRO is a bigger cell or supercell. But now how do I add this big cell
in QE i/p file? Do I have to mention coordinates of ALL the atoms in QE i/p
file? If yes, then doesn't it consider it as an isolated molecule? If no,
then again my question is back...how do I add this big supercell into QE
i/p file?
I remember adding supercell in SIESTA where we give a 3x3 matrix mentioning
(x,y,z) where x,y,z are repetitions in 3 directions.
Please help.

Regards,


On Tue, May 27, 2014 at 4:10 PM, Muthu V <muthu.physicsmath at gmail.com>wrote:

> Dr. Siddheshwar chopra
>
> you can use unit cell of graphene for SC modeling. view UC in xceysden
> then hit shift+n. in upcoming pup up window you can design SC.
> other software supporting such  designing are Avogadro, VESTA
>
> ******************************** *
>
>
> *Muthu.V  Project FellowDept. of Theoretical PhysicsMadurai Kamaraj
> Universit**y*
>
> * ********************************
>
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-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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