[CP2K-user] [CP2K:16982] Smearing and K-points in CP2K?

[Robert]

Dear Matthias, Noam, 

Thanks a lot for your response and directions.

Robert

On Sunday, May 15, 2022 at 11:15:57 AM UTC-4 Noam Bernstein wrote:

> 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 <bulmave... 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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