k-point in CP2K 3.0 for GGA functional

Xun Wang wangxu... at gmail.com
Thu Jul 14 16:14:16 UTC 2016

Hello everyone,

I was trying to use multiple k-points sampling in an energy calculation, 
using BLYP functional, since I found on this page 
<https://www.cp2k.org/faq:kpoints> that this should be workable with 
However, in the output I got the message that
 WFN based interpolation method not possible for kpoints.

Does anyone have experience with it as well and have a simple example of 
doing single energy calculation withLDA/GGA XC functional with multiple 
k-points ?

Thank you very much! 


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