[Wien] Aloof spectra/dielectric for a surface

[Peter Blaha]

Just try the optics with WIEN. The dense k-mesh is not needed for scf, 
just after convergence. In addition, not all materials require such a 
dense mesh.
I'd suggest you do the optic first for the bulk material, where you can 
also easily check the convergence. And the difference between the bulk 
value and your slab should give you the surface contribution.

> I'd like to look for low-energy surface plasmons for a surface, either via
> an aloof spectroscopy calculation (i.e. electron beam outside the surface)
> or the same information can be (kind-of) extracted from the dielectric
> function. Since this would be for a surface slab, a really dense k-point
> mesh would take forever. I'd be interested in suggestions as to what I
> could get away with as well as suggestions about how to seperate the bulk
> and surface contributions (which might not be trivial).
> 
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L - marks @ northwestern . edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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