[CP2K-user] [CP2K:14190] Unphysical behavior of water with SCAN XC + D3
Omar Abou El Kheir
o.abou... at campus.unimib.it
Mon Nov 9 17:22:27 UTC 2020
Doctoral student Omar Abou El Kheir
Department of Materials Science
Universita' degli Studi di Milano - Bicocca
Via R. Cozzi 55, Milano, *Italy*
Il giorno lun 9 nov 2020 alle ore 18:17 Travis <polla... at gmail.com> ha
> 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 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
>> paramteres and not the D3BJ.
>> best regareds,
>> 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
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