[CP2K:8779] Oxygen vacancies with different number of electrons

Cristiana Passiu uido... at libero.it
Wed Mar 8 09:57:57 UTC 2017

Dear SL,
thank you for your reply.

Best regards,

Il giorno martedì 7 marzo 2017 13:54:59 UTC+1, S Ling ha scritto:
> Hi
> You can use the CHARGE keyword (
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#CHARGE ) to 
> change the total number of electrons in your system. Whether the electrons 
> will localise in the vacancy or delocalise over the whole cell is a 
> different thing, which may depend on the functional you use.
> SL
> On 7 March 2017 at 12:33, 'Cristiana Passiu' via cp2k <
> cp... at googlegroups.com <javascript:>> wrote:
>> 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
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