[CP2K-user] [CP2K:18395] Re: Perfromace of DFT functionals: meta-GGA vs. hybrid meta-GGA

[Mostafa Abedi]

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 
> 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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