Hi, On Mon, Mar 21, 2016 at 01:19:02AM -0700, Rieska Amilia wrote: > but i see on cp2k.org specificationof 2.6.1 is available for input k-point? A foundational K-Points framework shipped with 2.6.1 for some semi-emprical methods, but if you want to use DFT (Quickstep), that is only available from 3.0 on. Michael