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] [email protected] [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
