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

[Peter Blaha]

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