[Pw_forum] About K Points while running scf and nscf calculation

Lorenzo Paulatto paulatto at sissa.it
Mon Nov 9 14:13:10 CET 2009

In data 09 novembre 2009 alle ore 14:05:26, Shaptrishi Sharma  
<sh.shapt at gmail.com> ha scritto:
> I would like to know one thing,when I run a scf calculation I ahve to  
> assign
> k points as automatic, while runningn a nscf calculation I must give it
> Crystal, and if it is written automatic it wont run. why is it so?

Dear Shaptrishi,
It is not. I'm sure you can use automatic k-point generation in ncsf  
calculations too. If you are having some issue in a specific case, please  
report that case.

> One more question : what is the difference between running a scf  
> calculation with K points as
> 6 1 1 0 0 0
> and the same nscf calculations with 50 kpoints?

You are the only one that can tell, we cannot tell the difference of  
something we don't know. For sure they have different k-points and one is  
not self-consistent while the other is not.

best regards

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

     *** save italian brains ***

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