Unphysical structure upon optimisation with SCAN and RVV10

[Miriam Jasmin Pougin]

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!

[Krack Matthias (PSI)]

Hi

 

you specify in your input file only an exchange part as &MGGA_X_SCAN for the XC functional, but a corresponding correlation part like &MGGA_C_SCAN or &MGGA_C_SCAN_RVV10 is missing.

 

HTH

 

Matthias

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[Miriam Jasmin Pougin]

Hey Matthias,

Thanks a lot for your fast reply. I will try again with the missing correlation part.

Best,

Miriam