The ABINIT Users Mailing List ( CLOSED )

[Martin Stankovski <martin.stankovski@uclouvain.be>]

If you are using PAW,  the keyword "pawprtden" has been expanded in versions of abinit from 5.9+, to enable printing of the full PAW density, including core densities, and the atomic "atom in molecule" AIM density. However, currently this requires the user to supply the core and valence atomic density in external files (the PAW generator can usually be easily modified to output this). Please see the documentation for the keyword for more details.

Cheers,
Martin 

----- Original Message -----
From: farah marsusi <fmarsusi@yahoo.com>
Date: Saturday, December 19, 2009 8:30
Subject: Re: [abinit-forum] assign the charge to the particle
To: forum@abinit.org

> You can follow  this method,

> Glendening E D, Reed A E, Carpenter J E andWeinhold F 1993

NOB, Version 3.1 (University of Wisconsin: Madison)

> I wonder if it has been implemented in abinit, but once I transferred  my data into G03 input file and calculated the charge at each atom using NBO keyword there.

>  

> Farah

>
>
> --- On Sat, 12/19/09, Scott Beckman <spbeckman@gmail.com> wrote:

>
> From: Scott Beckman <spbeckman@gmail.com>
> Subject: Re: [abinit-forum] assign the charge to the particle
> To: forum@abinit.org
> Date: Saturday, December 19, 2009, 1:31 AM
>

> 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
> >
>

>