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

[Peter Blaha]

> 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
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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