[Wien] "Plane average potential" for surface

[Laurence Marks]

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
>
>
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