[Wien] Core level shifts

[Lukasz Plucinski]

Hello,

> On Mon, 13 Oct 2003, Michael Gurnett wrote:
>
> To look at initial state core level shifts (providing these are core states)
> it is enough to simply write :3p for example in analysis. You would then get
> a list of the 3p and 3pp energy levels. Thus also showing the shifts of the
> surface components compared to the bulk components. Final state effects are
> more complicated and take alot longer to calculate.
>
> Michael

Would it be possible that you write a little bit more details where could
I write :3p.

Up to now I was looking at the files case.energy and case.qtl. There are
only eigenvalues in the certain energy range (not all core levels) in
these files.

I did 'grep' for all output files looking for :3p etc. but there is
nothing.

What means 3pp ?

Best regards,

Lukasz

>
>
> ----- Original Message -----
> From: "Lukasz Plucinski" <pluto at buphy.bu.edu>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, October 13, 2003 4:23 AM
> Subject: [Wien] Core level shifts
>
>
> > Dear Wien Users,
> >
> > I need to calculate core level shifts due to surface. For the surface
> > valence band dispersions large slabs are necessary. I wonder if I could
> > get reasonable results for surface core level shifts when using only a
> > small slab - like 5 or 10 layers.
> >
> > The related question is how deep core levels I could calculate in this
> > way? Is it possible fot core level shift at binding energy of around 200
> > eV? What about E_b around 400 eV?
> >
> > Is it the parameter 'energy to separate core and valence bands' to be
> > adjusted?
> >
> > Regards,
> >
> > Lukasz
> >
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>
>
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