hello everyone

I would just like to check that the method I am going to use 
for calculating core-hole EEL spectra involves adding and removing 
electrons at the right time:

create supercell
remove electron from .inc and .in2
add electron into .inm
run scf cycle
add electron in .in2
x lapw2 -qtl
x initelnes
x tetra
x telnes

all comments appreciated!

thank you
Rebecca


> EELS (and X-ray absorption) spectra have a core-hole as final state. In 
> most cases this should NOT be neclected!
> You can simulate it with WIEN by creation of a small supercell and put
> a core hole on one of your atoms, promoting this electron into valence.
> /edit case.inc and reduce the core oppupation; edit case.in2 and add this
> electron.
> run_lapw
> edit case.in2 and set the number of electrons back to "normal"
> run you spectra.


