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

ub udit.b... at gmail.com
Fri Feb 7 08:34:39 UTC 2020

Hi Travis,

Indeed, I looked at the difference in the Hartree potentials of the defect 
(As +1 charged) and bulk Si 3x3x3 supercells and the result contained a lot 
of oscillations. I've attached an image.


On Thursday, 6 February 2020 19:17:54 UTC+1, 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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