[Pw_forum] Net Surface dipole

ulrich.aschauer at dcb.unibe.ch ulrich.aschauer at dcb.unibe.ch
Wed Jan 27 16:08:40 CET 2016

Dear Elliot,

If I understand your question correctly, then plot_num=11 (electrostatic potential) with pp.x should give you that information. If you do a 1D plot along the surface normal and the potential does not become flat in the vacuum region, then there is a net dipole.

Best regards,
SNF Prof. Dr. Ulrich Aschauer
Universität Bern
Departement für Chemie und Biochemie
Freiestrasse 3
CH-3012 Bern
Tel. +41 (0)31 631 5629
ulrich.aschauer at dcb.unibe.ch<mailto:ulrich.aschauer at dcb.unibe.ch>
Büro: N431

On 27 Jan 2016, at 15:39, Elliot Menkah <elliotsmenkah at yahoo.com<mailto:elliotsmenkah at yahoo.com>> wrote:

Dear All,
How does one know or can one tell from the content of the output file of
a full geometry optimization calculation (relax) that there's a net
surface dipole density in an asymmetric system for adsorption studies.
For eg. CO adsorbed on only one side of a nickel slab.

Thank you.

Kind Regards,

Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.

Tel: +233 243-055-717

Alt Email: esmenkah at knust.edu.gh<mailto:esmenkah at knust.edu.gh>
          elliotsmenkah at gmail.com<mailto:elliotsmenkah at gmail.com>
          elliotsmenkah at hotmail.com<mailto:elliotsmenkah at hotmail.com>

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