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