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, -uli -------------------------------------------------------------- SNF Prof. Dr. Ulrich Aschauer Universität Bern Departement für Chemie und Biochemie Freiestrasse 3 CH-3012 Bern Tel. +41 (0)31 631 5629 [email protected]<mailto:[email protected]> www.dcb.unibe.ch Büro: N431 -------------------------------------------------------------- On 27 Jan 2016, at 15:39, Elliot Menkah <[email protected]<mailto:[email protected]>> 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. -- 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. Kumasi Ghana Tel: +233 243-055-717 Alt Email: [email protected]<mailto:[email protected]> [email protected]<mailto:[email protected]> [email protected]<mailto:[email protected]> _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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