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

Udit udit.b... at gmail.com
Thu Feb 6 18:00:32 UTC 2020


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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