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

rekha sharma rekha1997jpr at gmail.com
Sun Jan 5 22:27:08 CET 2020


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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