[QE-users] Is it possible to self-define nuclear charge for a pseudopotential?

[Jingyang Wang]

Dear users,

I would like to implement the VCA method for charge compensation for a
charged defect in a slab (as in Phys. Rev. Lett. 111, 045502 (2013)). To do
this, I need to modify the nuclear charge of some host atoms. I noticed
there is a keyword "zed" in pseudopotential input file which specifies the
nuclear charge for an element. Can I change the value of "zed" for the
pseudopotential of a specific element to achieve this purpose? Thanks!

Best regards,
Jingyang

Jingyang Wang
Ph.D. candidate
School of Applied and Engineering Physics
Cornell University
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