[Pw_forum] How to add supercell to QE i/p file

[Sridhar Sadasivam]

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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140529/2a9ab218/attachment.html>