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

Lorenzo Paulatto paulatto at sissa.it
Thu Mar 12 10:50:49 CET 2009

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.


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

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