Dear Xavier, Thank you very much for your suggestion. This will definitely help us to do the required calculations.
2010/1/31 Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr> > shamik chakrabarti a ?crit : > > Dear Wien2k users, > > We can do surface calculation by > creating one slab separated from the rest of the supercell. My question is > can we create more than one slab in a single direction in Wien2k? > > > YES > > > ....We need slab calculation in which few slabs remain separated along say > z direction. > > > This is the definition of a supercell calculation for slabs. Lets consider > a slab in the (a,b) plane. After creating this slab (slab width 4 angstrom) > you simply need to change the c parameter (14 angstrom for instance) and > recalculate the z-coordinates in order to include some vacuum (10 angstrom) > between the slabs (given by the periodicity along c). > > Regards > > Xavier > > Thank you in advance... > > Shamik Chakrabarti > Research Scholar > IIT Kharagpur > INDIA > > ------------------------------ > > _______________________________________________ > Wien mailing listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100131/1ef8e02c/attachment.htm>