[CP2K-user] [CP2K:16978] Smearing and K-points in CP2K?

[Krack Matthias (PSI)]

Hi Robert

smearing and k points are not activated by default in CP2K. You have to request these features explicitly in your input by adding the input sections &SMEAR<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html> and &KPOINTS<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html>. Note, that &OT is not available with smearing and diagonalization (default) has to be used. If your system shows a clear band gap, smearing is most likely dispensable and OT can be used for best computational efficiency.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Robert <bulmavegeta378 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Friday, 13 May 2022 at 20:18
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:16975] Smearing and K-points in CP2K?

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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