[Wien] Valence_Configuration_in_d-shell

[Peter Blaha]

I don't understand your question.
You cannot do a calculation with one electron more or less on some atom.
It will come out. This is what is called ab initio.

Am 01.10.2012 18:03, schrieb mostefa djermouni:
>
> Dear Prof. Peter Blaha sir,
>
>
> /I asked this quetion/  in past messages, but with no/responses/, so I' m hopping I/have/  better luck with this message.
>
> I will do my calculation of LaCoO3 (Rhomb_Lattice) with Fixed Spin Moment (FSM) in Co+3 (6
>   electron in d-shell) or Co+2(7 electron in d-shell)?
>
> If your answer is Co+3, How can I do this with 1 electron more?
>
> Best regards.
>
> -------------------------------------------------------
> Mostefa DJERMOUNI
> Modeling and Simulation in Materials Science Laboratory
> University of Sidi Bel-Abbes
> 22000 Sidi Bel-Abbes, Algeria
> Tel: +213 795 626 105
> -------------------------------------------------------
>
>
>
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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