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

ma...@gmail.com ma455... at gmail.com
Tue May 25 09:15:58 UTC 2021

Hi Nick and Matt,

Got it! Thanks for the information!


在2021年5月25日星期二 UTC+10 下午6:46:48<Matt W> 写道:

> Would depend what you need to apply your chosen scheme. 
> Pretty much by definition you can't get the potential accurately on a 
> regular grid near all-electron cores.
> On Tuesday, May 25, 2021 at 2:32:57 AM UTC+1 n... at berkeley.edu wrote:
>> 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 <ma... at gmail.com> 
>> wrote:
>>> 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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