[CP2K-user] [CP2K:16975] Smearing and K-points in CP2K?

Robert bulmavegeta378 at gmail.com
Fri May 13 18:18:29 UTC 2022


Dear Cp2k community,

I am a newbie to cp2k and DFT. I have used VASP a little bit and now trying 
to get my head around cp2k. 

In VASP, we would define something like smearing (ISMEAR) and k-points for 
our calculations, but the way a cp2k input file is set up, I don't see any 
reference to these two things. 

Does cp2k have a default way of incorporating smearing and k-points, or is 
the code's implementation altogether different from VASP? or Is my 
understanding not complete for DFT?

I am talking w.r.t the attached cp2k input file that I use for single-point 
energy vs the INCAR we would use in VASP. I work in the space of zeolite 
chemistry.

I would like to hear some thoughts on this from the experts.

Thanks,
Robert

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