[Pw_forum] Code for atomic positions of a supercell

[Eyvaz Isaev]

Dear Padmaja,

> I need to find out the atomic positions of a supercell. can
> anybody suggest me a code for that purpose?

You do not need any code to do it, all you need is the knowledge of basis vectors and atomic positions in the unit cell, then just extend these positions according R'=R0+J*a+K*b+L*c, where a,b,c are basis vectors, R0 are original atomic positions, J,K,L are translations along a,b,c vectors.

Nevertheless, if you feel this is quite incredible job for you (that is the worst case) have a look at Dario Alfe's webpage 
http://chianti.geol.ucl.ac.uk/~dario/
 download his phonon code  and learn how to get atomic positions in a supercell.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Sat, 12/27/08, Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk> wrote:

> From: Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>
> Subject: [Pw_forum] Code for atomic positions of a supercell
> To: pw_forum at pwscf.org
> Date: Saturday, December 27, 2008, 5:25 AM
> Hi All
> 
> I need to find out the atomic positions of a supercell. can
> anybody suggest me a code for that purpose?
> 
> Regards
> Padmaja Patnaik
> 
> Research Scholar
> 
> Dept of Physics
> 
> IIT Bombay
> 
> Mumbai, India
> 
> 
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