Dear Giuseppe Thank you so much for your kind reply.
On Mon, Jun 17, 2013 at 2:14 PM, Giuseppe Mattioli < giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Khadije Khalili > A non-periodic object is not, in principle, characterised by dispersed > electronic states in the reciprocal space. Dispersion arises sometimes if > your > molecule interacts strongly with its periodically repeated images, but it > has to be considered as a spurious effect of a too small supercell. So put > your molecule in a satisfactorily large cell and use Gamma only to sample > the Brillouin zone. > > HTH > > Giuseppe > > > On Sunday 16 June 2013 18:20:51 raha khalili wrote: > > Dear Users > > > > I want to relax a molecule in X-Y plane. What is the best k-point for my > > caculation? What the diference between 2 2 1 1 1 0 and 2 2 1 1 1 1? > > > > Best Wishes > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Khadije Khalili PhD Student of Solid-State Physics Nanothechnology Group, University of Mazandaran, Babolsar, Iran -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130617/2cfc8d76/attachment.html