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

Nicholas Winner nwi... at berkeley.edu
Tue May 25 00:29:32 UTC 2021

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?


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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