[Wien] Re: Wien digest, Vol 1 #95 - 41 msgs

[SENAPATI, Laxmidhar]

Hi,
    I am doing a supercell calculation with 1k point. The content of the case.klist is given 
below. Could anyone tell me what changes I have to make " Supercells for surfaces (slabs) need 
only 1 k-point along the z-direction (perpendicular to the surface)"?

Thanks
Lax
content of the case.klist
  1    0    0    0    1  1.0 -7.0  1.5         1 k, div: (  1  1  1)
end
On Fri, 25 Feb 2005 16:23:01 +0100
  wien-request at zeus.theochem.tuwien.ac.at wrote:

Laxmidhar Senapati
Post Doctoral Fellow
406 Latimer Hall#1460
University of California at Berkeley
Department of Chemistry and Pitzer Center for Theoretical Chemistry
Berkeley, CA 94720
Phone: 510-643-1659
email: senapl at berkeley.edu
           senapl at holmium.cchem.berkeley.edu