The ABINIT Users Mailing List ( CLOSED )

[ha sa <ha_sadi@yahoo.com>]

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
>
>
> __________________________________________________
> Do You Yahoo!?
> Tired of spam? Yahoo! Mail has the best spam protection around
> http://mail.yahoo.com
>


--
Pierre-Matthieu Anglade

---

 All-new Yahoo! Mail - Fire up a more powerful email and get things done faster.