Oxygen vacancies with different number of electrons

Cristiana Passiu uido... at libero.it
Tue Mar 7 12:33:19 UTC 2017

Hi all,
I am a beginner user of CP2K and I would like to do a calculation comparing 
the energy of formation and the band gap of different types of oxygen 
vacancies in a ZrO2 crystal.
The oxygen vacancies differ in the number of electrons. For example, an F 
center has no charge, so it is obtained by simply removing an oxygen in the 
crystal. An F+ center is obtained by removing one oxygen and one electron; 
an F- center is obtained by adding one electron to the F center.
How can I model the situations where there are more or less electrons with 
respect to the neutral condition?

Many thanks,
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