[Pw_forum] different born effective charges

[VineetKumar Pandey]

sir thanks for your reply,
I did the calculation with different k points also. but they are coming
again quite different.

On Wed, Apr 5, 2017 at 9:22 PM, VineetKumar Pandey <
vineetkumar.pandey at students.iiserpune.ac.in> wrote:

>
>
> Sir I just want to know whether,what I have got , is right or not
> Because in Ey , it is quite different .
>
>
>
>
> On 5 Apr 2017 5:57 p.m., "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.
> fr> wrote:
>
> On Wednesday, 5 April 2017 12:45:05 CEST VineetKumar Pandey wrote:
> > in the output file of ph.x executable, there is given effective charges
> > calculated by different methods (1. through force per unit electric
> field,
> > 2. through polarisation per unit cell ). and both are different. which
> one
> > is reasonably good?
>
> One is as good as the other, if you need more precision you have to
> increase
> the convergence parameters, more likely the k-points and the cutoff.
>
> kind regards
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC -- CNRS & Université Paris 6
> +33 (0)1 44 275 084 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/
> 23-24/4é16 Boîte courrier 115,
> 4 place Jussieu 75252 Paris Cédex 05
>
> _______________________________________________
> 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/20170408/89a483a6/attachment.html>