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

[dv009200 at fh-muenster.de]

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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