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Dear Elliot,
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<div class="">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.</div>
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<div class="">Best regards,</div>
<div class="">-uli</div>
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SNF Prof. Dr. Ulrich Aschauer<br class="">
Universität Bern<br class="">
Departement für Chemie und Biochemie<br class="">
Freiestrasse 3<br class="">
CH-3012 Bern<br class="">
Tel. +41 (0)31 631 5629<br class="">
<a href="mailto:ulrich.aschauer@dcb.unibe.ch" class="">ulrich.aschauer@dcb.unibe.ch</a><br class="">
www.dcb.unibe.ch<br class="">
Büro: N431</div>
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<blockquote type="cite" class="">
<div class="">On 27 Jan 2016, at 15:39, Elliot Menkah <<a href="mailto:elliotsmenkah@yahoo.com" class="">elliotsmenkah@yahoo.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
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<div class="">Dear All,<br class="">
How does one know or can one tell from the content of the output file of<br class="">
a full geometry optimization calculation (relax) that there's a net<br class="">
surface dipole density in an asymmetric system for adsorption studies.<br class="">
For eg. CO adsorbed on only one side of a nickel slab.<br class="">
<br class="">
Thank you.<br class="">
<br class="">
Kind Regards,<br class="">
Elliot.<br class="">
<br class="">
-- <br class="">
Elliot S. Menkah, AMRSC<br class="">
Research Student - Computational Chemistry/ Computational Material Science<br class="">
Theoretical and Computational Chemistry Lab.<br class="">
Dept. of Chemistry<br class="">
Kwame Nkrumah University of Sci. and Tech.<br class="">
Kumasi<br class="">
Ghana<br class="">
<br class="">
Tel: +233 243-055-717<br class="">
<br class="">
Alt Email: <a href="mailto:esmenkah@knust.edu.gh" class="">esmenkah@knust.edu.gh</a><br class="">
<a href="mailto:elliotsmenkah@gmail.com" class="">elliotsmenkah@gmail.com</a><br class="">
<a href="mailto:elliotsmenkah@hotmail.com" class="">elliotsmenkah@hotmail.com</a><br class="">
<br class="">
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