[CP2K-user] [CP2K:17687] Unphysical structure upon optimisation with SCAN and RVV10

['Miriam Jasmin Pougin' via cp2k]

Hey Matthias,
Thanks a lot for your fast reply. I will try again with the missing 
correlation part.
Best,
Miriam

Le jeudi 15 septembre 2022 à 10:36:09 UTC+2, Matthias Krack a écrit :

> 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
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Thursday, 15 September 2022 at 10:22
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:17685] Unphysical structure upon optimisation with SCAN 
> and RVV10
>
>  
>
> 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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