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[Vincenzo Fiorentini <vincenzo.fiorentini@dsf.unica.it>]

I don't know whether abinit takes care of this, but the standard way
to proceed for charged point deefcts is to assume a neutralizing
background and sum to the energy thus obtained a correction 
q^2 A/(2 eps L), in Ha, q being the charge, eps the dielectric
constant (static if you relax ions), L the lattice constant of your
cell and A the Madelung constant of the superlattice. You find a
description of  this in Makov and Payne, in PRB around 1995. The
correction is for   monopole-monopole interactions; you may have
dipoles to take care of, also discussed in the same paper. Note that 
a recent paper (PRL 03) by SH Wei questions the usage of these
corrections. 

best - Vincenzo Fiorentini


>  dealing with charged systems
-- 
    
    vincenzo.fiorentini@dsf.unica.it 
    INFM - Dipartimento di Fisica   
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