[CP2K-user] [CP2K:21920] Re: Planar average potential along Z in &EXTERNAL_POTENTIAL

[xuan Garrett]

Hi Ravi，

I may think that this static field is applied to simulate the
Electric-field for electrocatalytic peformance，as revealed by Prof. Jens K.
Norskov. And，how to set this function in QE？via pw.x

Best regards，
Xuan


Ravi Kumar <ravikumar381709 at gmail.com>于2025年10月25日 周六13:27写道：

> Hi Xuan,
>
> Thanks for the clarification.
>
> Yes, I also noticed that. I used  VALUES [eV] -0.2 [angstrom] 1.0  in
> order to match with VASP/QE results.
>
> Thank you very much for your kind help.
>
> Best,
> Ravi
>
>
> On Sat, Oct 25, 2025 at 1:36 PM xuan Garrett <xwgarrett at gmail.com> wrote:
>
>> Hi，Ravi，
>> Yes，you got it. This example is also provided in the official website
>> from cp2k，that is the summer school by Prof. Matt. You can check it.
>>
>> Be aware that the direction of this static field is opposite to the
>> traditional definition.
>>
>> Best regards，
>> Xuan
>>
>> Ravi Kumar <ravikumar381709 at gmail.com>于2025年10月25日 周六11:37写道：
>>
>>>
>>> Hi xuan Garrett,
>>>
>>> Thanks a lot for the suggestion,  it works well now.
>>>
>>> I have one more question for clarification:
>>> &EXTERNAL_POTENTIAL
>>>     FUNCTION (A/B)*Z
>>>     VALUES [eV] 0.2 [angstrom] 1.0
>>>     PARAMETERS A B
>>> &END EXTERNAL_POTENTIAL
>>>
>>> If I understand the notation correctly, the applied potential
>>> corresponds to *0.2 V/Å* in the z-direction, right?
>>>
>>> Best,
>>> Ravi
>>>
>>> On Friday, October 24, 2025 at 6:30:17 PM UTC+9 xuan Garrett wrote:
>>>
>>>> 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 <ravikum... 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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