[CP2K-user] [CP2K:17685] Unphysical structure upon optimisation with SCAN and RVV10

['Miriam Jasmin Pougin' via cp2k]

Dear all,
I performed a Cell-Optimization of an experimental Metal-Organic Framework. 
Using PBE and GrimmeD3 dispersion functional, I got an optimized cif, where 
the XRD pattern agrees well with experiments and the structure looks fine. 
I wanted to do a systematic studies to test different functionals. When I 
optimised the structure using the SCAN and RVV10 functional, the resulting 
system seems to be under a lot of strain and the diffraction pattern 
doesn't agree with the experiments anymore. I attach my input, output and 
cif for the scan run and the optimised structure with the PBE functional.

Does anyone have an idea what went wrong here/what tests I can perform?
I was thinking it might be a problem with my SCF, so doing a convergence 
test or maybe a test in the basis or grid.
Thank you!

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