k-point in CP2K 3.0 for GGA functional

Ozan Dernek ozand... at gmail.com
Thu Oct 12 12:15:44 UTC 2017


Hi, 

I am having the exact same problem, but could not understand the solution. 
Neither my or Xun' s input contains EXTRAPOLATION parameter. What am I 
missing ?

If you have any comments or suggestions about the input, i' ll appreciate 
it ! For example, I know that the cutoff value is too small, but I am not 
sure about in what range I need to try to find the optimum value. 

I should note that I am trying to do a peridic system calculation. (That's 
why I use this small cell.)
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