The ABINIT Users Mailing List ( CLOSED )

[Scott Beckman <spbeckman@gmail.com>]

One thing you could consider is subtracting the bonded structure's 
charge density from the charge density of the individual (isolated) 
atoms.  This would show you how the charge moves when the atoms form the 
bonded structure. 

Adam Sorini wrote:
> 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 
> <mailto: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