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

[Mostafa Abedi]

 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/7b12e1b0-e803-4377-a7b8-887408db62den%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230128/06eb7ce8/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wB97MV.inp
Type: chemical/x-gamess-input
Size: 1000 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230128/06eb7ce8/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: B97MV.inp
Type: chemical/x-gamess-input
Size: 1180 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230128/06eb7ce8/attachment-0001.inp>