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
