[Pw_forum] the best k-point

Paolo Giannozzi giannozz at democritos.it
Sat Aug 14 16:59:05 CEST 2010

On Aug 14, 2010, at 16:07 , Farzad Molani wrote:

> I'm going to achieve the best kpoint and cut-off for my system.
> I got results but I don't know, What is the best choice for K-point
> and cut -off?

the answer depends upon the physical property you want to calculate,
the accuracy you want to reach, the computer time you can afford.
Based on a quick glance, 1 1 6 and 50-55 Ry seem to yield well-converged

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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