Oh I see.
So I can either simulate the structure with a forced excitation, in 
which case I take an electron from the core (.inc) and add it into 
the valence (.in2) or I calculate the structure with a core elctron
missing in which case I smear it over the whole unit cell (.inm)

Thank you kevin : )

So then for Peter's comment:

> > run_lapw
> > edit case.in2 and set the number of electrons back to "normal"
> > run you spectra.

just apply then if I am adding my electron into the valence,and I 
do this before I calculate the partial charges?
Is that correct?

best wishes
Rebecca


In message <6DB413F24C4D384A9A48E92CF7299EE11D100F@xmail01.ad.ua.ac.be>
wien@zeus.theochem.tuwien.ac.at writes:
> Dear Rebecca,
>  
> Only one electron is moved, that is : taken out of the core orbital (case.inc)
and going either to the first unoccupied state (== the edge onset) as a valence
electron (you 'explicitly do the excitation'; add 1 valence electron in
case.in2) or smeared out across the unit cell as a uniform charge (which means
it is not considered in any way; add a background charge in case.inm).
>  
>  
>  
> Kevin Jorissen
>  
> EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
> Dept. of Physics
>  
> UA - Universiteit Antwerpen
> Groenenborgerlaan 171
> B-2020 Antwerpen
> Belgium
>  
> tel  +32 3 2653249
> fax + 32 3 2653257
> e-mail kevin.jorissen@ua.ac.be
>  
> 
> ________________________________
> 
> Van: wien-admin@zeus.theochem.tuwien.ac.at namens Rebecca Nicholls
> Verzonden: do 13-1-2005 17:32
> Aan: wien@zeus.theochem.tuwien.ac.at
> Onderwerp: [Wien] Calculation of core-hole spectra
> 
> 
> 
> 
> hello everyone
> 
> I would just like to check that the method I am going to use
> for calculating core-hole EEL spectra involves adding and removing
> electrons at the right time:
> 
> create supercell
> remove electron from .inc and .in2
> add electron into .inm
> run scf cycle
> add electron in .in2
> x lapw2 -qtl
> x initelnes
> x tetra
> x telnes
> 
> all comments appreciated!
> 
> thank you
> Rebecca
> 
> 
> > EELS (and X-ray absorption) spectra have a core-hole as final state. In
> > most cases this should NOT be neclected!
> > You can simulate it with WIEN by creation of a small supercell and put
> > a core hole on one of your atoms, promoting this electron into valence.
> > /edit case.inc and reduce the core oppupation; edit case.in2 and add this
> > electron.
> > run_lapw
> > edit case.in2 and set the number of electrons back to "normal"
> > run you spectra.
> 
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> 
> 


