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
elliotsmen...@gmail.com
elliotsmen...@hotmail.com
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