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

Travis polla... at gmail.com
Thu Feb 6 18:17:54 UTC 2020


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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