[CP2K-user] [CP2K:21235] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL

[Quentin Pessemesse]

I am not sure if this line is correct:
VALUES [eV] 0.2 [angstrom] 1.0 
According to the manual, you should define units in another line with the 
keyword "UNITS eV angstrom". Maybe either or both of your values is not 
being read correctly.
Tell me if that works :)
Best,
Quentin
Le mercredi 26 février 2025 à 06:11:46 UTC+1, xuan Garrett a écrit :

> Dear cp2k,
>
> I am trying to deal with the planar average potential under static 
> electric field, which is realized by &EXTERNAL_POTENTIAL in &DFT section, 
> and the dipole correction is switched on:
> SURFACE_DIPOLE_CORRECTION T
> SURF_DIP_DIR Z
> &EXTERNAL_POTENTIAL
>     FUNCTION (A/B)*Z
>     VALUES [eV] 0.2 [angstrom] 1.0
>     PARAMETERS A B
> &END EXTERNAL_POTENTIAL 
>
> However, by checking the hartree.cube in the field of 0.2 eV/Angstrom, the 
> saw-tooth potential is not observable, while in VASP, the LOCPOT displays 
> such saw-tooth potential. 
>
> So, if there is the problem with such condition in CP2K? How to deal with 
> this?
> [image: image.png][image: image.png]
>
> Best regards,
> Xuan
>

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/634d7e78-4a07-4b2b-b125-ef9cf6608f02n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250302/c6ceda6e/attachment-0001.htm>