[QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.

[Giovanni Cantele]

Consider also that the paper you mention shows the potential in eV units,
whereas QE output is in Ry.
If you look at the energy window spanned by the potential, in the paper it
ranges from about (very rough estimates) -12 to about 3 eV, ~15 eV in
total, whereas your potential ranges from -0.9 to 0.3 Ry, for a total of
1.2 Ry, ~16 eV in total, maybe a careful calculation would show a closer
match between the two.
Another term of comparison, is the difference between top and bottom
constant values, reported to be 1.207 eV in the paper. Your calculation
shows something like ~0.1 Ry => 1.36 eV, again not that different (and with
a better estimation that can be done using the data).

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno sab 13 gen 2024 alle ore 10:18 Thomas Brumme <
thomas.brumme at tu-dresden.de> ha scritto:

> Dear Wilbur,
>
> Can you please explain what should be wrong? You have the same number of
> minima, the relative depths seem to match. The absolut position is not
> important but only relative energies.
>
> Cheerio
>
> Thomas
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Wilber Muriel <w_next1 at hotmail.com>
> Sent: Saturday, January 13, 2024 5:33:54 AM
> To: Quantum ESPRESSO users Forum
> Subject: [QE-users] wrong plane average electrostatic potential. !! Sorry,
> I forgot to upload the files in the first message.
>
> Dear QE users and depeveloper:
>
> I am trying to reproduce the planar average electrostatic potential of
> In2Se3, as in figure 3B of the article
> https://www.frontiersin.org/articles/10.3389/fchem.2023.1278370/full, but
> I get a wrong result. Attached are the input files and the graph I get.
>
> I don't know if the error is due to my input, or some software bug.
>
> Can someone tell me if I am doing something wrong?
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