[CP2K-user] [CP2K:18392] Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA

Mostafa Abedi abedimostafa755 at gmail.com
Sat Jan 28 22:52:52 UTC 2023

 Hi Everyone,
I'm trying to get a sense of the performance of different DFT functionals 
in bulk calculations (i.e.  under PBC), specifically meta-GGA vs. hybrid 
meta-GGA. As far as I know, hybrid meta-GGA ones must be more expensive. I 
ran some test single point + gradient calculations using the B97MV and 
wB97MV functionals and surprisingly I got the same calculation time for 
both. I guess I'm not doing the calculations with wB97MV correctly. The 
input files are attached. Any comments/suggestions are greatly appreciated. 

Many thanks,

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