[Pw_forum] Application of electric field to quantum dot

[Parham Shenavar]

Dear Mortars

Thank you for guidelines. I concluded that if I replace the line

K_POINTS gamma

With line similar to the following

K_POINTS
1 1 1 1 1 1

I will be able to do the berry phase calculations with pw.x program. Is it
true?

Cordially yours

Parham Shenavar
Electronic Engineering
Shiraz university,

On Jul 23, 2016 7:27 PM, "Mostafa Youssef" <myoussef at mit.edu> wrote:

> Dear Parham,
>
> I never studied quantum dots , so I cannot give a particular
> recommendation. But for the electric field in Berry phase formalism I can
> say that Gamma point only is not implemented in pw.x but it the default and
> only option in cp.x.  In pw.x you can use one  kpoint but it has to be
> shifted (not gamma).
>
> >From my  experience nberrycyc beyond 2 does not change any of the
> calculated properties I have tested. Even the default 1 is great.
>
> It is up to you to decide how much field you need to apply. But there is a
> "computational" maximum  that can be estimated by   Egap/(L x k)
>
> Egap: band gap
> L: supercell length
> K: kpoints along the length L
>
>
> Regards,
> Mostafa
> MIT
>
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