ABINIT Discussion Forums

Hello,

I want to calculate defects in ZnO in different charge states.
Is "charge -1" the correct statement to apply a negatively charged jellium background to the supercell?
Do I need further statements in my input file?

Thanks in advance for your help,
Marc

Hello,

The charge variable tells you the number of electrons that are added (charge < 0) or removed (charge > 0) from your system. In your case, I guess you want to calculate a positive defect and add a negative jellium background in order to have an overall neutral cell so you have to set charge 1.

charge +1 will be a positively charged system with one electron missing (and a negative jellium)
charge -1 will be a negatively charge system with one electron added (and a positive jellium)
the default is of course a neutral system in which case charge is 0.

Hopes it helps.

David Waroquiers

Thanks David for your help.
Now I know, that "charge" includes adding or removing electons AND adding a jellium background in order to get a neutral cell for the calculation.

Marc