[Pw_forum] Format data/koint and band energy in nscf calculation/ koint and band energy in bands.dat

[lan haiping]

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/>
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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