[Wien] Fraction of electron doping-Charged cells

[Peter Blaha]

Yes, you can of course put fractions of electrons.

On 05/05/2015 12:30 PM, Mohammed Abujafar wrote:
> Dear WIEN2k developers and users,
> Hi!
> I know that the procedure in WIEN2k-FAQ: Charged cells is to introduce a
> background charge so that the system is neutral again.As NE in case.in2
> is increased by "delta" , this "delta" should be used in case.inm. My
> concern is about "delta" .Can I take "delta" to be a fraction number?I
> am concerning about doping a fraction of electron in the supercell by
> adding  0.1,0.2,0.3 ....etc  or removing -0.1,-0.2,-0.3....etc instead
> of adding or removing an integer number of electrons.I need to make sure
> that the procedure is also valid for doping a fraction of electrons in
> the supercell or not.Thanks a lot in advance.
> With best regards
> Mohammed
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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