[Wien] xy average of electrostatic potential along [001]

[Gavin Abo]

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.