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

[Travis]

Hi,

Table 1, https://arxiv.org/abs/1605.06971

-T

On Monday, November 9, 2020 at 11:48:45 AM UTC-5 o.... at campus.unimib.it 
wrote:

> 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 
> <https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/ATOM/METHOD/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#list_D3_SCALING> 
> paramteres and not the D3BJ. 
> Thanks 
> best regareds, 
> Omar 
> Il giorno mercoledì 5 febbraio 2020 alle 10:37:03 UTC+1 Frederick Stein ha 
> scritto:
>
>> 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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