[CP2K-user] Conflict of results

Monu Joy monuj... at gmail.com
Fri Jan 8 02:21:02 UTC 2021

Hi there
I have cell-optimized a MOF structure (CYCU-3) 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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