[Wien] Core level shifts

[Michael Gurnett]

you would write 3p (if you want to see the energies of the 3p1/2 and 
3p3/2) in the analysis panel in w2web in the "other parameter" tab. Then 
just make sure you tick the box next to the panel.

Michael
-----Original Message-----
From: Lukasz Plucinski <pluto at buphy.bu.edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Date: Mon, 13 Oct 2003 10:28:27 -0400
Subject: Re: [Wien] Core level shifts

> 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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> 
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