The ABINIT Users Mailing List ( CLOSED )

[lbo@ustc.edu]

Dear all:

I am calculating some defects of crystal using supercell method.
Such as a vacancy of F ions. At neutral state, there is a electron
located at the vacancy site. When the electron lost, there is +1 charge
in the supercell, setting the variable charge=+1.
But I am not clear how to understand the charged state.
how to consider the uniform background charge and how to understand 
the interaction with the jelluim background?

Thanks in advance!

Bo Liu
USTC