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

[Pranjal Nandi]

Dear Peter,

Thanks for the reply. I would like to clarify some misunderstandings.

There are two files for which I am doing the simulation, they are for LiFePo4 and LiTi2(PO4)3. (Note the addition of Ti in the second sample)

The image I had shared was from Optics. I am discussing both the results below.

For the optics results.

-       For LiFePO4, I do not see any Li edge structure.
-       For LiTi2(PO4)3, I do not see any Li edge structure. What I see is a new peak compared to LiFePO4 at around 35 eV whose shape is very close to the shape of Ti and not of Li.

For the TELNES results.

For both the files, I see an initial start of the Li K edge but it stops midway and the graph is incomplete (the graph is only from 0-15 eV, as 0 is the 55 eV, so effectively I get the results from 55-70 eV but I would like to get it till 100 eV). I tried to increase the energy range but nothing works.

Hope you could understand my message.

Thank you once again.

With warm regards,
Pranjal

-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha
Sent: Friday, March 1, 2024 9:13 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Unable to see Li K edges in ELOSS file. Kindly guide.

> 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)
Probably nonsense. More important is Emin (-5.0), but probably the Li-1s eigenvalue is anyway at higher energy).
> 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.

So the plot was from optics, not from telnes3 ?
I saw a peak near 55 eV in that plot. This corresponds probably to the Li 1s--2p transition. Why do yu say you do not see anything at 55 eV ?
Note, that absolute DFT energies are wrong, so the position of this peak will usually not coincide with experiment.
As I said before, the shape is important.

>
>     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

What do you see there ??


> 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.

Was the image from optics or telnes3 ?

>  2. 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

As I said before, you don't get absolute positions in Telnes. You can consider the 0 eV in the plot as 55 eV for the spectrum. So you need only the 15 eV or so.

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