[Pw_forum] How to calculate band structure of a doped system

[Manu Hegde]

Hello,
Replace a dopant atom in your unit cell or super cell (depending on how
much % you want).
You may have to do many trail to get preferred site ( I am not sure what
kind of material you are looking into) with minimum energy. (hope that is
what you meant energy minimization).
If you want to calculate formation energy and so on. there is a nice
tutorial slides by Paolo (google it).

HTH

Manu
(University of Waterloo)

On Fri, Jun 16, 2017 at 11:46 AM, sudipta <sudiptakoley20 at gmail.com> wrote:

> Hi,
> I am new to quantum espresso. I want to calculate band structure
> of a doped material. How can I do it using quantum espresso?
> Is there any option of energy minimization?
>
> Thanking You,
>
> --
> Sudipta koley
> Department of Physics
> IIT KHARAGPUR
>
> _______________________________________________
> 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/20170616/bade02ab/attachment.html>