Dear Elliot and Uli
If you use the new esm implementation like this:
&system
assume_isolated = 'esm',
esm_bc='pbc',
/
pw.x automaticlly calculates the potential and charge density averages along z
at the end of every scf convergence step and writes them on a
prefix.esm1 file. If you set
&system
assume_isolated = 'esm',
esm_bc='bc1',
/
you decouple the pbc along the z direction in a vacuum-slab-vacuum
configuration and you can obtain, e.g., two different vacuum levels on the two
sides
of the slab.
HTH
Giuseppe
On Wednesday, January 27, 2016 03:08:40 PM [email protected] wrote:
> 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]>
>
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