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