[CP2K-user] Local potential for potential alignment in charged systems
udit.b... at gmail.com
Thu Feb 6 18:00:32 UTC 2020
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
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