[Wien] Possible technical error in telnes

Fri Oct 19 16:53:21 CEST 2018

I agree with your comments about 2)-3).

What I noticed is that  telnes3 has as the energy origin the difference in
energy between the core state (calculated internally by a clone of lcore
using case.inc for occupancies) and the Fermi energy. This number is not
output anywhere within telnes3. While it is not hard to do a manual
correction afterwards, I argue that this number should be included in the
output.

N.B., there might be another issue if one uses a spin-polarized core hole
since x telnes3 uses case.inc; I have not tested but wonder.

On Fri, Oct 19, 2018 at 9:39 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> I'm not running elnes very often, and I also do not really understand
> your problem/ or what is not honored. As far as I understand:
>
> In the input you enter an energy range from zero (=EF) to something.
> This means all spectra (of different O-atoms) start at zero and possible
> shifts should be evident.
> You also enter an edge onset, which could be taken as the corresponding
> core eigenvalue-EF (although this is a very bad estimate of the core
> binding energy - and excitonic effects will change this also.
>
> The shift (relative positions) of 2 O-atoms in the same compound could
> come from:
>
> 1)different position of O-p states in the conduction band
>
> 2)different core BE
>
> 2)different excitonic effect.
>
> 1) is trivial and should come out of the simulations
>
> 2+3 are much more difficult to estimate. The groundstate core-energies
> will most likely not give proper corelevel shifts and no excitons.
>
> You can do several core hole calculations, which for an insulator are
> usually mandatory anyway. The core energies of such calculations are too
> low (that would require more half a core-hole), but excitonic effects
> might be covered partially.
>
>
>
>
> On 10/19/18 3:10 PM, Laurence Marks wrote:
> >  From what I can see, it appears that telnes3 is ignoring the absolute
> > energy range that the user inputs. In a case I just ran to look at an O
> > K edge it did not matter whether I used 500-530 as the energy range or
> > 520-550, in both cases the EELS zero was the same and the spectra looked
> > identical. [1]
> >
> > Of course the absolute edge position is dodgy. However, I am interested
> > in relative shifts for different atoms in a single structure. I will
> > argue that at a minimum the core energy should be reported in the
> > spectrum output file. (I will probably hack my version to do this.)
> >
> > [1] My energy range got cut to 10 eV as I did not go high enough in
> > lapw1, but this should not matter.
> >
> > --
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought", Albert Szent-Gyorgi
> > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
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> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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