[Pw_forum] Computing Vacuum potential

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Sat Dec 20 20:17:31 CET 2014

Dear Elliot
Are you following the steps (pw.x, pp.x, average.x) explained in
to obtain the slab work function? Remember that the results contained  
in the average.x output are in Ry a.u.

Giuseppe Mattioli

Quoting Elliot Menkah <elliotsmenkah at yahoo.com>:

> Hello Everyone,
> I'm trying to calculate the work function of a pure slab as such I'm
> computing for the vacuum potential.
> When I run my scf calculation and compute the vacuum potential, I get
> very small values for the vacuum potential. I get a vacuum potential of
> about 0.8 eV and a fermi energy of -0.234. which seems not to make sense.
> Please finds attached the input file for the self consistent field(scf)
> calculation.
> Could there be anything wrong with the system please.
> Do I have to include or account for dipole correction? And how please.
> All contributions are welcome.
> Thank you.
> Warm Regards,
> Elliot
> --
> Elliot S. Menkah
> Research Student - Computational Chemistry/ Computational Material Science
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah UNiversity of Sci. and Tech.
> Kumasi
> Ghana
> Tel: +233 243-055-717
> Alt Email: elliotsmenkah at gmail.com
>            elliotsmenkah at hotmail.com

- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.

    Giuseppe Mattioli
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>

More information about the users mailing list