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 <dv009...@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 > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Best wishes Ms. Rekha Ex-PG student, LBS college, Jaipur India Mob.: +11 90-95 790 71 697 Email: rekha1997...@gmail.com
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
