Oxygen vacancies with different number of electrons

[Cristiana Passiu]

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,
Cristiana
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170307/fddb7d85/attachment.htm>