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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