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

[Ravi Kumar]

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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