[Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

[Pranjal Nandi]

Dear Peter,

Thanks for the reply. I am explaining the steps I did. They are as follows.


  1.  x nn
  2.  x sgroup
  3.  Use struct-file generated by sgroup? (Usually NO, unless WARNINGS appeared above) – No
  4.  x symmetry
  5.  Instgen_lapq (with no spin polarisation)
  6.  x lstart (PBE GGA - -10Ry charge localisation)  - with this there is no charge leakage.
  7.  Check LiFePO4.in1_st (Rkmax set at 8)
  8.  Prepare the input files
  9.  x kgen (1000 k points)
  10. x dstart (checking gmax>gmin)
  11. Person spin ploarised calc? (no)
  12. Run scf in parallel mode (convergence criteria 0.0001 Ry) (I also edited the number of machines file)
  13. Once the scf is converged, I do the following for the ELOSS
  14. Edit .in1 file put the value of MAX L IN WF to 10 and set nbans to 200
  15. x kgen
  16. x lapw 1 -p
  17. x lapw2 -fermi – p
  18. Edit .inop file (set Emax for matrix elements = 10)
  19. x optic -p
  20. Edit .injoint file (emax set at 10.00)
  21. x joint
  22. x kram (with the default values in .inkram)
  23. Then I plot the eloss files.

For the TELNES3
  24. Edit .innes file (choose the atom as Li, edge K, n=1, l=0, edge onset 55 ev, energy grid 0 – 100 eV in steps of 0.05 eV, rest I leave it at their default values )
  25. .in1, same as step no 7
  26. x lapw1
  27. x telnes3
  28. x broadening
  29. Plot and save

The image which you saw in larger mail, the extra peaks are due to Ti in one of them. But no Li signature is found.

As instructed, I will check the literature (I had already checked and that is why core hole process came to my mind). I will also check the mailing list to find out how to do it.


It would be helpful if you could kindly comment on anything that I am missing or doing wrong.


  1.  I tried with higher number of k points, played with the RK Max, Changed the number of Bands, did the same on a supercell (after creating a vacancy). But nothing worked.



  1.  Even when I do the Telness of Li , I only get the details till 15 eV (55+15). I would like to have it for more range from 55-100 eV for example. I want to get a proper Li edge

Another thing, for the TELNES, I am having issue when I do the SCF in parallel mode (running QTL in parallel mode so: Undefined variable. 0.026u 0.024s 0:03.96 1.0% 0+0k 0+24io 0pf+0).  But I think this is due to an older version of Wien2k (found one thread in the email archive). For the time being, I reran the scf in serial mode to see the results which I have mentioned just before this paragraph.

Hope I could explain myself well. Please let me know if you need more information.

Thank you. Looking forward to hearing from you.

With warm regards,
Pranjal

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
Sent: Friday, March 1, 2024 11:01 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.


You have to tell us exactly the steps you did to get the   eloss spectra.

What do you mean by that ?
However, despite multiple variations and calculations, I am unable to see the K edge of Li (55 eV) in any of them. Could you kindly suggest if there is something I need to do (read something about core hole excitation but have no knowledge how to do it or if it is needed in this case).


In one of your larger mails, I could see a plot and also a significant difference between the 2 compounds, so why don't you see the Li K-edge ??? (EELS and XAS calculations do not yield the absolute position of the edge (55 eV), but the shape and intensity of the near-edge region. The plot starts at zero (which is set to your EF). Compare the shapes !

Yes, in insulating cases you should use a supercell with a core hole. This is a bit tricky for Li, since the 1s state is treated as valence. It can be done with a 2-window ("semicore") calculation. If I remember correctly, I described this some time ago in the mailing list (search it).



PS: Read some wien2k papers with ELOSS spectra (even the UG has some references ...; lecture notes from previous workshops, ...

--

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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna

Phone: +43-158801165300

Email: peter.blaha at tuwien.ac.at<mailto:peter.blaha at tuwien.ac.at>

WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at

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