Thank you for your help Yavar T. Azar -- Manjusha Research Scholar Department of Chemistry Indian Institute of Technology, Kanpur U.P., India
> 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
