Smearing and K-points in CP2K?
Robert
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
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 and &KPOINTS. 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
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to
cp2k+uns...@googlegroups.com.
To view this discussion on the web visit
https://groups.google.com/d/msgid/cp2k/c2d7f278-b593-417a-9b48-47772bc0914en%40googlegroups.com.
