[Wien] "Plane average potential" for surface

[Oleg Rubel]

You can make XCRYSDEN to plot the potential like you plot the electron
density with a few tricks following Laurence's suggestion.

The option "R2V" needs to be activated in case.in0 (see Sec. 7.1.3 if
the UG). Then re-run LAPW0 to create the file "case.vcoul" (this file
is normally empty, if I remember correctly). Next go to XCRYSDEN and
calculate the electron density for a plane of your interest. As a last
step, replace "case.rho" by "case.vcoul" in lapw5.def and redo the
XCRYSDEN part. Now you will have the Coulomb potential plot (make sure
that "ATU" switch is used in case.in5 file, see Sec. 8.11.3 if the
UG).

I hope this will help
Oleg


On Sat, Oct 5, 2013 at 9:53 PM, Laurence Marks <laurence.marks at gmail.com> wrote:
> 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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