[CP2K-user] Band gap estimation error

[Fabian Ducry]

CP2K does not support the use of hybrid or meta-GGA functionals and DFT+U 
with k-point sampling. So you cannot calculate the band structure with 
these methods. 

What do you want to calculate? If you just need the band gap you can use a 
super cell (make sure that all relevant k-points are folded into the gamma 
point) and compute the density-of-states.

Best,
Fabian
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