[CP2K-user] [CP2K:18393] Re: Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA

['Frederick Stein' via cp2k]

Dear Mostafa,

You are missing the &HF section in the wB97MV functional. Check 
https://github.com/cp2k/cp2k/blob/master/tests/QS/regtest-libxc/H2O-hybrid-wb97mv-libxc.inp 
for reference. Please double-check the parameters! In case of PBC, you have 
to replace 'POTENTIAL_TYPE MIX_CL' with  'POTENTIAL_TYPE MIX_CL_TRUNC' and 
set the CUTOFF_RADIUS to a bit less than half of the nearest-neighbor 
distance.
In general, the HF section is not set automatically by CP2K but has to be 
provided by the user (at least, with LibXC).

HTH,

Frederick

abedimo... at gmail.com schrieb am Samstag, 28. Januar 2023 um 23:52:53 UTC+1:

> 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,
> Mostafa   
>

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