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* > > * ******************************** > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *Dr. Siddheshwar chopra,* *M.Sc., Ph.D (Physics)Assistant Professor (Physics),* *Amity University, Noida, India.* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140527/23558f4b/attachment.html
