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[kremers@physik.rwth-aachen.de]

Hello,

i have a question about the input variable "charge". I deal with 
defect-calculations and i want to know, what i do exactly, if I load my 
unit cell.

I know, what is written in the list of input variables about this 
parameter. I think, I understand, how the parameter influence the 
calculation. By calculating the new charge density in a self-consistent 
calculation, the code adds up the number of valence electrons provided 
by the pseudopotentials of each type (call this "zval") and the 
parameter charge to get the number of electrons per unit cell. If the 
parameter "charge" is not 0, the cell is loaded.

My Question:
How the code realize, that the material in sum is neutral? From 
different paper I know something about a jellium backround, that there 
are something like a constant Offset in the Potential. If there is not 
something like that, the crystal is infinitly charged, if the parameter 
"charge" is not zero, because of the periodic boundary conditions.

Is there a constant Offset in the Potential? Or where is the backround 
charge?

It would be very nice, if anyone can help me with my problem.

Best regards
Stephan Kremers