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 ulrich.ascha...@dcb.unibe.ch 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 > ulrich.ascha...@dcb.unibe.ch<mailto:ulrich.ascha...@dcb.unibe.ch> > www.dcb.unibe.ch > Büro: N431 > -------------------------------------------------------------- > > > On 27 Jan 2016, at 15:39, Elliot Menkah > <elliotsmen...@yahoo.com<mailto:elliotsmen...@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. > > -- > 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: esmen...@knust.edu.gh<mailto:esmen...@knust.edu.gh> > elliotsmen...@gmail.com<mailto:elliotsmen...@gmail.com> > elliotsmen...@hotmail.com<mailto:elliotsmen...@hotmail.com> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum