If your cell is large enough in both X and Y directions, you can use GAMMA point (1 1 1 grid), and you should check it by convergence test on a special physical character of your system. Also remember if your cell dimension has the 3:1:3 ratio, the 1:3:1 grid is vise is reliable.
bests On Wed, Jan 28, 2015 at 4:37 PM, <[email protected]> wrote: > Dear pwscf users > > I want to use a slab of X*Y dimensions where X is 3 times larger than Y. I > know that for a slab geometry, 1 k-point is used in z-direction. Can we > use 1 k-point for one dimension of a unit cell like above. The Y dimension > of the above said unit cell is larger than X but both X and Y are > periodic. > > Thank you > Regards > > -- > Manjusha > Research Scholar > Department of Chemistry > Indian Institute of Technology, Kanpur > U.P., India > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Yavar T. Azar Physics Dept. Amir Kabir University of Technology Tehran, Iran
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
