k-point in CP2K 3.0 for GGA functional

Conrad cjohns... at qub.ac.uk
Fri Jul 15 10:59:53 UTC 2016

Hi Xun

The issue is how the wavefunction is extrapolated between steps. 

Please see this section:

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,
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