[CP2K-user] [CP2K:16980] Smearing and K-points in CP2K?

[Noam Bernstein]

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html

https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html

On Fri, May 13, 2022 at 2:18 PM Robert <bulmavegeta378 at gmail.com> wrote:

> 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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