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

Mostafa Abedi abedimostafa755 at gmail.com
Sun Jan 29 16:33:31 UTC 2023

Dear Frederick,
Many thanks for your reply. Yes, you're totally right. The &HF section is 
missing. Now the calculations make sense. Thank you.


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   

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b5a4aec1-aa72-425c-997e-b15ea58896cbn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230129/61de9302/attachment-0001.htm>

More information about the CP2K-user mailing list