[gpaw-users] Charged oxygen vacancy in periodic systems

[Teemu Parviainen]

Hi all,
I want to do calculations for charged oxygen vacancies in periodic systems
(MgO surface). Does anyone have any experience what is the best way to do
this with gpaw? I came across to a method called Virtual Crystal
Approximation and if I understood correctly I have to change the nuclear
number of all Mg atoms so that the overall change corresponds to the charge
of the vacancy. Is this correct? How is this done in gpaw? Is it sufficient
to just change the Z number in the PAW setup file or do I need to generate
completely new one?

Thanks in advance,

-Teemu Parviainen, PhD student, Jyväskylä Finland
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