[CP2K-user] [CP2K:14190] Unphysical behavior of water with SCAN XC + D3

[Omar Abou El Kheir]

Thanks!

--
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
scritto:

> 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
>>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/cbc57c64-45b0-4b4b-a133-b1781a587f88n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/cbc57c64-45b0-4b4b-a133-b1781a587f88n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201109/45dc6b84/attachment.htm>