[Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.

[Fecher, Gerhard]

Maybe no one answered so far as no one understands your questions ?

From the energy in 1., I guess you like to investigate the M5,4 edges, that is you excite an electron from
the 3d5/2 and/or 3d3/2 core levels into unoccupied states (just above the Fermie energy).
You find the binding energies in case.scfc.

Do you use electrons or photons for the excitation? 
What method are you thinking about to investigate the core levels: 
EELS (mostly fixed electron (excitation) energy up to some hundred keV), XAS (varying photon energy in the order of the binding energies), 
APS (varying electron energy for excitation), or anything else ?

About 2: why do you need to increase Emax to such high values? 
Do you like to excite the electrons into a state mare than 100 eV above the Fermi energy ?

If you investigate Xe atoms, why do you have more than one ?
About 3: the Wien2k manual tells (page 217 ff.): 
"The atom number on line 2 (see above) corresponds to a class of equivalent atoms in case.struct.
Equivalent positions n1 to n2 will contribute to the spectrum (default : sum over all atoms in the
equivalency class). ..... "

Maybe XSPEC does the job you are thinking about ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Physics
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Pranjal Nandi [pnandi at ub.edu]
Gesendet: Freitag, 14. Juni 2024 14:07
An: 曹迎迎 via Wien
Betreff: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.

Dear Community,

Hello.

Wien2k version 23.2

I am presently working with Xe atoms and I have some doubts regarding the EELS simulation. They are as follows.


  1.  Xe EELS edges are seen at 672 eV. For me to observe this in WIEN2K, I must use the optics package or TELNES3 (I think it is TELNES3)?

  2.  Once, I used Optics package and increased the emax in injoint to a very high value and the emax in .in1c as well. But the system only calculated for the first 100 eV approximately. I think I can’t reach 672 eV with Optics package.

  3.  Now if I do TELNES, it is calculated for each atom. But the problem is the EELS experimental results are a combination of all the atoms. How do I correlate the simulated ELNES of each atom and the Experimental EELS (single atom simulation vs experimental)?

Any suggestion would be highly welcome.

Thank you.

With warm regards,
Pranjal




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