[Wien] surface calculations

[Torsten Andersen]

Dear Mr. Thapa,

it has been discussed quite a few times on the list... but roughly, you 
should just use kgen to generate the k-mesh, and usually a k-mesh with 
(X X 1), where X is any odd number, is considered good for a surface.

You have to do a congergence on the k-mesh, of course, and another one 
on the number of layers in your slab. An "experimental" metal "surface", 
for example, is considered to be about 20-40 monolayers...

Best regards,
Torsten Andersen.

ram kumar thapa wrote:
> Dear Peter,
> Can any one tell me please how to generate k-mesh for
> surface calculations ? Further, how does one chose the
> no. of slabs for surface calculations ?
> Thanking you,
> R.K.Thapa
> 
> 
> 	
> 		
> __________________________________
> Do you Yahoo!?
> Friends.  Fun.  Try the all-new Yahoo! Messenger.
> http://messenger.yahoo.com/ 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/