[Wien] Unable to get ELNES of Xe single atom using TELNES3 pack. Any help would be appreciated.

[Pranjal Nandi]

Dear Community,

I am trying to simulate a single Xe atom in a structure as attached. This is designed in such so that the atom is a single isolated system (just like in gas). I also referred to the thread

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-August/019719.html

My interest is to observe the M4,5 peak, which means n=3 l=2 by simulating the ELNES.

I am having the following issues. Have been working around with this issue for the last 10 days with no idea of how to find the correct method.


  1.  When I am using prec 1, 4 number of k points are generated and I am getting an ELNES plot. But as this is an isolated atom (not repetitive), I should use only 1 k point. However, with 1 kpoint, I am not getting any ELNES (in both without HDLO and with HDLO ).



  1.  When I am using 4 kpoints as suggested by prec 1, there is a sharp drop after the first major edge, as shown in the pdf available in the link below. Our guess is that it is not counting some of the unoccupied orbitals.

Hence, I did two things. Try with higher emax in .in1 file and also include HDLO (init_lapw -prec 1 -hdlo) in the initialisation. But none of that helped.



I was wondering if there is a proper way to add some more unoccupied orbitals in my calculations and how to do the same.



Here is the link to the ELNES results with different emax values

[?pdf icon] https://ubarcelona-my.sharepoint.com/:b:/g/personal/pnandi_ub_edu/EbLDZItmvHZNqNLiLQvVY_kBITabARpMTWRHupGcgjzC2w?e=ht419E<https://ubarcelona-my.sharepoint.com/:b:/g/personal/pnandi_ub_edu/EbLDZItmvHZNqNLiLQvVY_kBITabARpMTWRHupGcgjzC2w?e=ht419E>

Any kind of help would be highly appreciated.


Regards
Pranjal



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