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

Frederick Stein nwfr... at googlemail.com
Wed Feb 5 09:37:02 UTC 2020

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 

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