[CP2K-user] Conflict of results

[Marcella Iannuzzi]

Dear Monu Joy

Your input seems OK. 
It might be an issue of the functional or of the pseudo potentials. Have 
you tried PBESol with cp2k?
Things that I would test are : increasing the PW cutoff, increasing the 
system size in z, the basis sets, and maybe also another vdw. 

Kind regards
Marcella

On Friday, January 8, 2021 at 3:21:50 AM UTC+1 Monu Joy wrote:

> Hi there
>
> I have cell-optimized a MOF structure (CYCU-3 
> <https://pubs.rsc.org/en/content/articlelanding/2013/ta/c2ta00030j/unauth#!divAbstract>) 
> using cp2k and it converged nicely but the resultant structure looks a 
> little weird, which means the ligands are kind of twisted and I thought 
> that could be the minimum structure. Just to double-check, I used another 
> software CASTEP but that resulted in a reasonable geometry (with respect to 
> the experimental structure). This is not for a comparison between cp2k and 
> CASTEP but I would like to learn where I was wrong in the cp2k input 
> description/model. The input geometry and the cut-off value (925) for both 
> cp2k and CASTEP are the same but CASTEP used PBESol where cp2k used PBE. In 
> both cases, the Hexagonal symmetry was fixed.
>
> I know both packages are completely different in various means, especially 
> pseudopotentials and plane waves, etc. 
>
> Any help would be highly appreciated. 
>
> P.S. All the input/output structures and files attached.     
>
>
> -Monu Joy
>
>
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