[Wien] charging effects - manipulation of the valence electrons and background charge

[Martin Gmitra]

Dear prof.,

Thank you for your answer. I have got different results assuming:
1. plus electron in case.in2c and minus background electron in case.inm
2. plus electron in case.in2c only
3. minus background electron in case.inm
Which of the above cases is the correct way to consider charging effects?
Could you please comment or provide a reference to physics behind the cases.

Many thanks,
Martin Gmitra


On Wed, Nov 26, 2008 at 9:28 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> > I have found confusing previous discussions on charging effects in the
> > mailing list.
> > Therefore, I would like to ask you a couple of the following questions.
> >
> > 1. Does the charging effects (manipulation of the valence electrons not
> > core hole) hold in
> > general valid for any system?
>
> I'm not sure what you mean by this question. I tend to answer "yes".
> Please remember, total energy corrections as suggested in literature are
> not included (see previous mails).
>
> > 2. Is it always necessary to preserve a cell charge neutral? Is it
> > therefore obligatory when
> > one puts more/less valence charge (increase/decrease number of valence
> > electrons in case.in2)
> > decrease/increase background charge (in case.inm)? I have found that
> > playing with the
> > background charging leads to the :ENE WARNING in case.scf.
>
> Yes. (The program runs also without that, but you do something
> uncontrolled.
>
> > 3. Is it possible to consider non integer charge contribution?
>
> Yes.
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
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