[Wien] Charge of each atom within a unit cell

[Cara Watson]

Thanks so much! And I will sit back and think about it carefully.

Cara

On Nov 8, 2007 4:45 AM, Stefaan Cottenier
<stefaan.cottenier at fys.kuleuven.be> wrote:
>
> Definitely you should *not* add all interstitial charge to Cl. There is
> no unique way (nor is there a 'best' way) to assign the interstitial
> charge to any of the atoms. A very rough way would be to distribute it
> equally, which in you case would have as result that Na loses 0.127
> electrons to Cl. A somewhat more justified (but also more elaborate) way
> is to determine the charges in the Bader volumes instead - you will not
> have interstitial charge any more. See the usersguide (AIM). But always
> be aware of the limitations of such an analysis, and do not
> overinterpret the numbers you get.
>
> Stefaan
>
>
> > 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
> >>> _______________________________________________
> >>> Wien mailing list
> >>> Wien at zeus.theochem.tuwien.ac.at
> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>
> >>>
> >>>
> >>
> >> --
> >> Stefaan Cottenier
> >> Instituut voor Kern- en Stralingsfysica
> >> K.U.Leuven
> >> Celestijnenlaan 200 D
> >> B-3001 Leuven (Belgium)
> >>
> >> tel: + 32 16 32 71 45
> >> fax: + 32 16 32 79 85
> >> e-mail: stefaan.cottenier at fys.kuleuven.be
> >>
> >>
> >> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> >>
> >> _______________________________________________
> >> Wien mailing list
> >> Wien at zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>
> >>
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
>
> Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>