Dear Sridhar, Could you share that code with us? Also I know how to make a supercell using Avogadro.. I need to know HOW should I add that supercell in the QE i/p file? I would be glad if you could provide me on such i/p file which contains say 4x4x1 supercell of graphene.
Regards, On Thu, May 29, 2014 at 9:57 AM, Sridhar Sadasivam <sridhu88 at gmail.com>wrote: > I usually just write a small code to generate supercells. Knowing the > primitive lattice vectors and basis atoms (2 for graphene), it is very easy > to write a small code that can be used to generate a NxN supercell. You can > then also visualize in XCrysden to make sure that you have generated the > structure correctly. > > You can use XCrysden to get the k-point path as well. Just remember that > the k-point path obtained from XCrysden is in crystal units. > Sridhar > > > On Thu, May 29, 2014 at 5:01 AM, siddheshwar chopra <sidhusai at > gmail.com>wrote: > >> Dear users, >> Somebody please help me in making my first i/p file in QE for graphene. I >> want to find band gap of a 4x4x1 supercell of graphene.. >> Also how do we find k point path? Please help... >> >> Regards, >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > 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/20140529/a413cacc/attachment.html
