[Wien] Charge of each atom within a unit cell

[Gerhard Fecher]

This just means that you have electrons were you do not know were they belong to.
therefore, you cannot add this charge just to one of the atoms or equally to both.

I don't know youre RMT settings in the structure file, 
but try to see what happens if you make the Na sphere smaller and the Cl sphere larger.
See what happens if you make both spheres smaller.

As we do not know "how large" the atoms are in a solid, we cannot prevent that we stay in the dark
about the question to which atom the electrons "belong". This means, it just does not make much sense to
attribute the valence electrons to one particular atom. 
Probably this is the main difference in the Physicists or Chemists point of view.

Anyway, the result is an ionic solid and with a slide ruler -0.8 would be -1.

Ciao
Gerhard

-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Cara Watson
Gesendet: Do 08.11.2007 00:44
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Charge of each atom within a unit cell
 
Stefaan,

Thanks for the information, but I'm still a little bit unclear:

       CHARGES OF MIXED CHARGE DENSITY
:CTO  : TOTAL   INTERSTITIAL CHARGE=    1.4015416
:CTO001: TOTAL   CHARGE IN SPHERE  1 = 10.1719818
:CTO002: TOTAL   CHARGE IN SPHERE  2 = 16.4264766

This is what I got from that NaCl.scf file you suggested, but how
should I deal with this interstitial charge? If I simply take the
charge within the spheres, then both ions would be positive (Na:
0.8280182, Cl: 0.5735234), should I simply add the interstitial charge
to Cl atom to make it negative? Thanks again!

Cara

On Nov 7, 2007 5:11 PM, Stefaan Cottenier
<Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
> The total number of electrons within the Rmt sphere can be found at
> :CTOxxx in case.scf . It is an instructive exercise to do this
> calculation for NaCl, where you will see Cl does not have one extra
> electron, but merely one tenth of it. The indications "+1" and "-1"
> are symbols in an ionic picture, and do not correspond to real
> electron transfers in nature.
>
> Stefaan
>
>
>
> > Dear Wien2k users,
> >
> > I tried to find information on charges of each atom within a unit cell
> > from the wien2k output files, but I didn't succeed, could you please
> > help me with that?
> > The charges, I mean, for example, in NaCl, ideally each Na will have
> > charge +1, while Cl will have charge -1. So is there any file in which
> > I can find such information for my other calculated structures? Thanks
> > a lot!
> >
> > Best,
> > Cara
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> >
>
>
>
> --
> Stefaan Cottenier
> Instituut voor Kern- en Stralingsfysica
> K.U.Leuven
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>
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>
>
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