[Pw_forum] Problem with charged defect calculation
200921220018 at mail.bnu.edu.cn
Tue Sep 6 15:54:16 CEST 2016
I am studying the charged defects in semiconductor with GGA-PBE functional. It is known that the average potentials of the charged defect calculation and that of the unperturbed host need to be aligned. My question is how to align the potential of the defect supercell with Q.E. codes, or how to obtain the the electrostatic potential as a function of the distance in the supercell.
Dose any one has the experience with potential alignment in defect formation calculation with Q.E. codes? Any suggestions or comments are appreciated.
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