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

[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 <
cp... at googlegroups.com> a écrit :

> Dear Apsi,
>
> Remove the line "FRACTION 0.4015". This value is set by cp2k.
>
> Best regards
>
> Frederick
>
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  Ari Paavo Seitsonen / Ari.P.... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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