[CP2K-user] [CP2K:12061] Re: Using the SOGGA11-X hybrid functional

[Frederick Stein]

Dear apsi,

Sorry, I mixed it up with something different. I had a look at the 
corresponding reference. They do not use the full functional but a fraction 
of 0.5985. You have to set that manually, too. When CP2K calls Libxc, Libxc 
probably calculates the functional with a fraction of 1.0 as if you call a 
plain GGA without any scaling. For functionals that are explicitly 
available combinations of functionals like B3LYP, the needed mixture is 
already included by Libxc.
Sorry for the confusion.

Best regards.
Frederick

Am Samstag, 10. August 2019 15:33:21 UTC+2 schrieb Ari Paavo Seitsonen:
>
>
> Dear Frederick,
>
>   Thank you for the note - are you fully sure about this? After commenting 
> out the lnie with "FRACTION" the bond lengths have become unphysically 
> short. Also in the file "tests/QS/regtest-libxc/H2O-hybrid-b3lyp_libxc.inp" 
> the "FRACTION" is present. Well, I continue digging out for how this is 
> supposed to work... :)
>
>     Greetings,
>
>        apsi
>
> Le jeu. 8 août 2019 à 13:25, 'Frederick Stein' via cp2k <
> c... at googlegroups.com <javascript:>> a écrit :
>
>> Dear Apsi,
>>
>> Remove the line "FRACTION 0.4015". This value is set by cp2k.
>>
>> Best regards
>>
>> Frederick
>>
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>
>
> -- 
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>   Ari Paavo Seitsonen / Ar... at iki.fi <javascript:> / 
> http://www.iki.fi/~apsi/
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