The ABINIT Users Mailing List ( CLOSED )

["Audrius Alkauskas" <audrius.alkauskas@unibas.ch>]

Hello

I also perform surface calculations. Since XC potential is local, you must
be able to obtain the same work function
using either the full potential (prtpot) or only Hartree potential (prtvha),
if you have sufficiently big vacuum region.
However, when using GGA, the full potential has quite big oscillations in
the regions where density is small (in the vacuum), while it is smooth is
LDA. I also noticed, that earlier versions of ABINIT had a bug outputing
Hartree potential - for some reason it outputs only one plane wave. Having
pot file, you can post process it with cut3d,
and then average over the direction you like (z, for instance). prt1d does
this automatically.

Audrius

>Dear All,
>I want to get the electrostatic potential to evaluate the work function of
a metal surface, prtpot, prtvha, >prtvhxc and prtvxc, which I should use to
get the electrostatic potential?

<Regards

>Rongqin