k-point in CP2K 3.0 for GGA functional

Xun Wang wangxu... at gmail.com
Sat Jul 16 00:48:45 UTC 2016

Hi Conrad, 

Thank you so much! Removing the extrapolation works for me now. 


On Friday, July 15, 2016 at 6:59:54 AM UTC-4, Conrad wrote:
> Hi Xun
> The issue is how the wavefunction is extrapolated between steps. 
> Please see this section:
> https://manual.cp2k.org/cp2k-3_0-branch/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#EXTRAPOLATION
> If you want an SCF energy calculation with K-Points you don't need this 
> feature, as it's intended for multi-step calculations like MD. By default 
> it's set to APSC, so try USE_GUESS.
> Best wishes,
> Conrad
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