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[Adam Sorini <asorini@gmail.com>]

That's a good question and I don't know the answer, but I hope someone else does. 

From what I understand about ABINIT, I think that there should "automatically" be charge transfer between atoms in the unit cell. For example, even though NaCl has a neutral unit cell, presumably during self-consistency there will be electrons transferred from the Na to the Cl... hopefully there will be about one whole electron transfered... but who knows for sure. Perhaps a good way to check and see if this happens and how the charge actually moves around would be to use 

prtdos 3 

and look at the DOS for each atom.

As I said before, I would be very interested to hear what others have to say regarding this topic. Cheers,

Adam

On Thu, Dec 17, 2009 at 12:46 PM, Chen, Zhifan <ZChen@cau.edu> wrote:

Hi, everyone
   I need assign the charge to the individual atom, positive or
negative. Can any one give me a hint? The parameter charge is defined
the total charge for the unit cell. I need give the charge for certain
atom.

Thanks

Zhifan Chen