[CP2K-user] [CP2K:12847] Unphysical behavior of water with SCAN XC + D3
polla... at gmail.com
Mon Nov 9 17:17:53 UTC 2020
Table 1, https://arxiv.org/abs/1605.06971
On Monday, November 9, 2020 at 11:48:45 AM UTC-5 o.... at campus.unimib.it
> 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
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