[CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3

Omar Abou El Kheir o.abou... at campus.unimib.it
Mon Nov 9 16:48:45 UTC 2020

Dear Frederick, 
Could you please tell me where you found the paramteres for the D3 
correction for SCAN XC functional?
I am looking for the D3_SCALING 
paramteres and not the D3BJ. 
best regareds, 
Il giorno mercoledì 5 febbraio 2020 alle 10:37:03 UTC+1 Frederick Stein ha 

> 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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