[CP2K-user] [CP2K:18397] Re: Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA

Mostafa Abedi abedimostafa755 at gmail.com
Sun Jan 29 19:40:15 UTC 2023

 Does anyone know any papers in the literature that compare/evaluate the 
performance of hybrid (meta-)GGA with meta-GGA and GGA functionals for PBC 

Many thanks,

On Sunday, January 29, 2023 at 11:33:32 AM UTC-5 Mostafa Abedi wrote:

> Dear Frederick,
> Many thanks for your reply. Yes, you're totally right. The &HF section is 
> missing. Now the calculations make sense. Thank you.
> Mostafa 
> On Sunday, January 29, 2023 at 7:16:55 AM UTC-5 Frederick Stein wrote:
>> 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 
>> 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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