[CP2K-user] [CP2K:21913] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL

[xuan Garrett]

Hi，Ravi，
Yes，the problem is that the potential applied by efield is not written in
V_hartree，but in &PRINT External_field cube. Then you should connect the
two cubes to obtain the saw-tooth potential.
Best regards
Xuan

Ravi Kumar <ravikumar381709 at gmail.com>于2025年10月24日 周五17:23写道：

> Hi xuan Garrett,
>
> I am also interested in applying a saw-tooth potential, as done in VASP,
> using CP2K and obtaining results similar to yours.
> Were you able to achieve the expected results with CP2K?
>
> Best,
> Ravi
>
> On Monday, March 3, 2025 at 4:50:18 AM UTC+9 Quentin Pessemesse wrote:
>
>> 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
>>>
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