[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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