[QE-users] plots of electrostatic potential does not looks good

[rekha sharma]

Thank you Dominik Sir,
Yesterday, I have seen that step-by-step explains from the link and
realised the mistake.
My input parameters "emaxpos, eopreg" was creating the problem.
Now I have a nice plots.
>From the attached file, you can see that trend of the plot  is almost
similar.

https://a.uguu.se/EQvuGKZw7E0h_electrostatic-pot

May I know why one of the plot (from the above link) shifted to positive
side?
What I understood is, we apply the dipole corrections if we have charges
surfaces. But the present case is not having any charged surfaces. It a
simple monolayer created from a  2D material. And how I should treat this
assignment for a neutral surface system, i.e. why we need it for a neutral
surface system?

Additionally, a short question arises how to fix the vacuum width from
these plots?

Best Wishes,

Rekha





On Tue, Jan 7, 2020 at 1:58 PM <dv009200 at fh-muenster.de> wrote:

> Dear Rekha,
>
> since I'm too late to check your input files I can only assume what the
> problem is.
> But what you're describing sounds like you have a system with a
> non-vanishing dipole density. You can use the dipole correction of Quantum
> ESPRESSO to get rid of the gradient of the electrostatic potential in the
> vacuum region and faltten it. The relevant parameters are dipfield,
> tefield, emaxpos, eopreg and eamp (have a look at the input description).
>
> There is also a very nice explanation and step by step guidance for the
> dipole correction from Christoph Wolf available
> (
> https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/
> ).
>
> Hope this was helpful
>
> Best regards
>
> Dominik Voigt
>
> Dominik Voigt, M.Sc.
> PhD Student
> University of Applied Sciences Münster
> Department of Chemical Engineering
>
> > Dear Sir
> > I have tried to plot the  electrostatic potential (V) with respect to
> > vacuum but I see strange behaviour of the plots than what is reported in
> > literature for other materials. I see that the resulting "V" is not flat
> > in
> > the vacuum region (plot_num=11 in pp.x). I plot colum 1 vs colum 2 from
> > avg.dat file
> >
> > My files can be downloaded from here (for limited time).
> >
> > https://a.uguu.se/VTZByeFJEOZ8_electrostatic-pot
> >
> > I have kept in the tar file a series of *dat files (numerical digit in
> the
> > file name represents the vacuum in Bohr and *in files for a single case.
> >
> > I am looking for a advice to understand the mistake of my data.
> > It is certainly possible that there may be issue with my input files but
> I
> > could not
> >
> > Please also look at my previous email.
> >
> > Thank you for reading my email.
> >
> > Best Wishes,
> > Rekha
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-- 




Best wishes

Ms. Rekha
Ex-PG student,
LBS college, Jaipur
India
Mob.: +11 90-95 790 71 697
Email: rekha1997jpr at gmail.com
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