Dear Ari Very thanks for your reply.
On Wed, Dec 25, 2013 at 1:42 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>wrote: > > Dear Khadije, > > You do not need k points in the direction corresponding to the the > vacuum in real space. Do I understand correctly that your wire runs in the > z direction (ie is periodic along the z)? If yes, then > > 1 1 n 1 1 1 > > or > > 1 1 n 0 0 0 > > would do, where "n" is an integer whose value depends on the nature of > your physical system (insulator/metal; amount of band dispersion, size of > possible band gap, ...) and the length of the cell in real space. > > Greetings from Finland, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*= > -=*=-=*=-=*=-=*=- > Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Physikalisch-Chemisches Institut der Universitaet Zuerich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > On Wed, 25 Dec 2013, raha khalili wrote: > > Dear all >> >> I want to do relax calculation for a moelcular wire at x-y plane. What is >> the best k-points for my structutre? >> I've choosed k-points=2 2 2 1 1 1 for it. >> >> very best wishes >> >> -- >> Khadije Khalili >> Ph.D Student of Solid-State Physics >> Department of Physics >> University of Mazandaran >> Babolsar, Iran >> kh.khalili at stu.umz.ac.ir >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili Ph.D Student of Solid-State Physics Department of Physics University of Mazandaran Babolsar, Iran kh.khalili at stu.umz.ac.ir -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131225/43ed42c7/attachment.html
