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: [email protected] <[email protected]> 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 < [email protected]> 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 <[email protected]> on behalf of > Wilber Muriel <[email protected]> > 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? > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
