[Pw_forum] Computing Vacuum potential

[Giuseppe Mattioli]

Dear Elliot
Are you following the steps (pw.x, pp.x, average.x) explained in
your_path_to_QE/5.1/PP/examples/WorkFct_example
to obtain the slab work function? Remember that the results contained  
in the average.x output are in Ry a.u.
HTH
Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

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


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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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