Another possibility is that the number of bands is not enough to get well converged.
On Thu, Mar 12, 2009 at 5:50 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote: > On Thu, 12 Mar 2009 12:17:28 +0100, <nazari at iasbs.ac.ir> wrote: > > I have a question about plotting band structure. > > The band structure for 48 atoms tio2 surface has many unusall jumps. > > Depending on the definition of "jump" it may mean that your cutoff is too > small, or that your kpoint grid is too coarse. > > cheers > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090312/efd024fd/attachment.htm
