I could be wrong, but I don't think WIEN2k currently outputs averages of
electrostatic potentials. That is probably why Oleg had to write a
script to do something like that. You should see the matlab script in
the post at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-October/019943.html
To generate the plots in the WIEN2k literature that you refer to, I
don't know. You would have to contact the corresponding authors for
those papers and ask them. The corresponding author's email address is
usually given in the article.
I am able to generate the case.rho_onedim file.
But, potential profile doesn't look like the expected "xy average of
electrostatic potential along [001]" which I intended to calculate. I
am pretty sure in this regard because several literatures show the
overall similar potential profile for different hererostructures which
I didn't get.
If my understanding was wrong, please correct me and give some
suggestions how calculate "xy average of electrostatic potential
along [001] " using wien2k.
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