k-point in CP2K 3.0 for GGA functional

Conrad cjohns... at qub.ac.uk
Thu Oct 12 15:21:26 UTC 2017


Hi Ozan,

What you're missing is that every keyword has a default value. Just because a keyword is absent from your input,  does not prevent it from defaulting to a value that is incompatible with your calculation. Please try the previous advice.

Best wishes, 
Conrad 


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