[Wien] Charge of each atom within a unit cell

[Cara Watson]

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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>
> tel: + 32 16 32 71 45
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