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

[Pranjal Nandi]

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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