[Wien] "Plane average potential" for surface

Laurence Marks laurence.marks at gmail.com
Sun Oct 6 03:53:43 CEST 2013


Look in the user guide for the option to calculate this using lapw0, & you
then can use lapw5 although I dont think it is automated.

Note, by definition the vacuum potential is zero, which gives you the
absolute value.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Oct 5, 2013 1:04 PM, "Salman Zarrini" <salman.zarrini at tu-darmstadt.de>
wrote:

>
> Dear Wien2k User,
>
> The work function could be clearly calculated via (E(vac)-E(F)) where
> E(vac) is the coulomb potential either at Z=0 or Z=0.5 of a
> slab-vacuum unit cell, however, I was wondering if it is possible to
> have coulomb potential in the different Z of the unitcell aslo?
> Actually, I would like to plot "Plane average potential" respect to Z
> for a slab-vacuum model. So, any suggestions would be appreciated in
> advance.
>
> Cheers,
>
> Salman Zarrini
> E-mail: salman.zarrini at tu-darmstadt.de
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131005/204f60ed/attachment.htm>


More information about the Wien mailing list