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

[siddheshwar chopra]

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,
>>
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-- 
*Dr. Siddheshwar chopra,*


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