[CP2K-user] [CP2K:15456] Re: Local potential for potential alignment in charged systems

Nicholas Winner nwi... at berkeley.edu
Tue May 25 01:32:41 UTC 2021

A developer might be able to comment more thoroughly, but I believe
you have to post-process the electron density in order to do this. It is
very rare to do defect calculations with all-electron calculations, so
unless you have a good reason, consider switching back to GPW.

On Mon, May 24, 2021 at 5:36 PM ma... at gmail.com <ma455... at gmail.com>

> Hi Nick,
> Yes, this is very helpful. But another issue is that V_HARTREE_CUBE is
> only valid for QS with GPW which is mentioned in the manual... I'm
> wondering is there any approach to print the elctrostatic potential for
> ALL_ELECTRON basis sets with GAPW?
> Regards,
> Hongyang
> 在2021年5月25日星期二 UTC+10 上午10:29:33<n... at berkeley.edu> 写道:
>> For potential alignment corrections, one should use the electrostatic
>> potential in the V_HARTREE cube file.
>> Many potential alignment correction schemes exist, but I am partial to
>> the one by Freysoldt (https://doi.org/10.1103/PhysRevLett.102.016402)
>> and its extension to anisotropic systems by Kumagi (
>> https://doi.org/10.1103/PhysRevB.89.195205), which are the two I use for
>> charged defect calculations.
>> Is this what you need to know, Hongyang?
>> -Nick
>> On Monday, May 24, 2021 at 4:22:35 PM UTC-7 ma... at gmail.com wrote:
>>> Hi ub,
>>> I'm wondering have you figured out the method to solve the potential
>>> alignment correction?
>>> Regards,
>>> Hongyang
>>> 在2020年2月7日星期五 UTC+11 下午7:35:46<ub> 写道:
>>>> Thanks for the article Matt. I'll go through it to see any similarities
>>>> to the issues faced.
>>>> Regards,
>>>> ub
>>>> On Thursday, 6 February 2020 21:11:29 UTC+1, Matt W wrote:
>>>>> <self promotion>
>>>>> Relation between image charge and potential alignment corrections for
>>>>> charged defects in periodic boundary conditions
>>>>> TR Durrant, ST Murphy, MB Watkins, AL Shluger
>>>>> The Journal of chemical physics 149 (2), 024103 (2019)
>>>>> </self promotion>
>>>>> might be useful. You could contact Tom Durrant
>>>>> <https://www.ucl.ac.uk/physics-astronomy/people/iris-profile-thomas-durrant>
>>>>> about what he has been doing. There is a load of other stuff in the
>>>>> literature, of course.
>>>>> Matt
>>>>> On Thursday, February 6, 2020 at 6:17:54 PM UTC, Travis wrote:
>>>>>> Hi,
>>>>>> To your last question - the authors report the plane-averaged
>>>>>> potential (refer to the caption of Fig 2 in your linked paper), not the
>>>>>> actual potential. The actual potential should be noisy as you described.
>>>>>> -T
>>>>>> On Thursday, February 6, 2020 at 2:00:32 PM UTC-4, Udit wrote:
>>>>>>> Hello world,
>>>>>>> As part of my research, I'm performing simulation of charged dopants
>>>>>>> in Silicon for calculation of the charge transition levels. One crucial
>>>>>>> step in the formation energy estimation is the determination of an
>>>>>>> alignment constant which is determined by comparing the local potential
>>>>>>> profiles of the defective and pristine supercells.
>>>>>>> https://journals.aps.org/prl/pdf/10.1103/PhysRevLett.102.016402 (Fig.
>>>>>>> 2)
>>>>>>> My question is, for the local potential profiles is V_HARTREE_CUBE
>>>>>>> sufficient? A lot of python codes designed for such calculations do so by
>>>>>>> evaluating the LOCPOT obtained from VASP calculations. Is V_HARTREE_CUBE
>>>>>>> similar to the LOCPOT inVASP?
>>>>>>> Also, a lot of these publications during alignment show smoothly
>>>>>>> varying local potential profiles. However, I find that the Hartree
>>>>>>> potential profile of the defective supercell varies a lot from that of the
>>>>>>> pristine supercell and contains a lot of oscilattions mainly around the
>>>>>>> defect due to the relaxation of atomic positions, which would potentially
>>>>>>> make the alignment procedure impractical. Any comments or experiences with
>>>>>>> Charge Transition Level calculations on condensed matter systems would be
>>>>>>> greatly appreciated!
>>>>>>> Thanks.
>>>>>> --
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