[CP2K-user] [CP2K:12850] Unphysical behavior of water with SCAN XC + D3

[Giuseppe Cassone]

Dear Stein,

very useful, thank you very much! The keyword REFERENCE FUNCTIONAL BLYP
should be removed
in this case?

Best,
Giuseppe

On Wed, Feb 5, 2020 at 10:37 AM 'Frederick Stein' via cp2k <
cp... at googlegroups.com> wrote:

> Hi Giuseppe,
>
> I will add the new parameters soon. According to the manual, you can use a
> work around. Just add
>
> D3BJ_SCALING 1.0 0.538 0.0 5.420
>
> in your &PAIR_POTENTIAL section.
>
> It works the same with the DFT-D3 correction but using the keyword
> D3_SCALING. (compare
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html for
> reference)
>
> Best,
> Frederick
>
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