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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Ok. Althought I 'm not quite sure to understand what a your local
electrostatic energy is --- is it
$\int \frac{n(r)n(r')}{|r-r'|}dr dr'$ integrated over the central part
of the cell ??? ---
beware that what I told you will give the Hartree potential not an
energy. I suppose that around there on the forum there is some people
that have better understandings of what you want to do (thought many
might be at Houffalize for the week).
regards

PMA

On 9/20/06, ha sa <ha_sadi@yahoo.com> wrote:
> Dear Anglade Pierre-Mathieu,
>    I am trying to find the value of the work function of Iridium in which I
> need the
> Fermi energy (which is already given in the output file for a total energy
> slab calculation) and need also the electrostatic potential energy far from
> the surface
> which is usually taken in the middle of the vacuum region , and subtract the
> two energies from each other to get the work function. (I hope this is true)
>
> thank you
> Hanan
>
>
> Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
>
> You can just output vhartre at the suitable point of the grid (for
> instance do this in 05common/newvtr.F90). Yet you are probably aware
> that the potential is not known exactly because V(g=0) must be equal
> to zero in periodical cell calculations. I point that because I just
> don't understand what you are going to do (because I don't know what a
> work function calculation is...).
>
> On 9/19/06, ha sa wrote:
> > Dear abinit users,
> > How can I calculate the electrostatic potential
> > in
> > the middle of the vacuum region in a surface supercell
> > to
> > use it in the work function calculation.
> >
> > Thanks in advance
> > Hanan
> >
> >
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>
> --
> Pierre-Matthieu Anglade
>
>
>
>
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--
Pierre-Matthieu Anglade