[gpaw-users] slab-calculations

[Peter Deák]

Hi!

I'm considering GPAW for 2D-periodic slab and finite nanocluster calculations. I understand that these can be done with GPAW in a 3D-periodic box including some vacuum. Is it possible to define the grid spacing differently for the vacuum and in the slab/cluster? (Of course, it would be best to have it zero.) 

Thanks for any help.

Peter Deak
_________________________________________________
Peter Deak
Bremen Center for Computational Materials Science
Universität Bremen
P.O.Box 330 440
28334   Bremen
Germany
Tel: 0421/218-62353
Fax: 0421/218-62770
e-mail: deak at bccms.uni-bremen.de
http://www.bccms.uni-bremen.de/cms/people/p_deak/