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

[Shaptrishi Sharma]

Hi There,

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?

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?

Regards

S



Shapt Sharma
Msc (Physics),
Pune
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091109/d118bab8/attachment.htm