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