[Wien] Regarding ELNES by using core-hole approximation

[Peter Blaha]

When you create a supercell, you should "rename" ONE of the Si as "Si1"
and this atom should be the one with the core hole.
It does NOT make sense to use a 2-fold position as corehole-atom, since 
ideally you would like to have ONE core-hole in a "infinitely" large 
supercell (which is not possible).

> I'm trying to simulate the Si-K edge in Si using a Si supercell. This is
> basically a learning exercise before I move on to getting ELNES for other
> materials.
> 
> I have gone through the threads in the mailing list where this topic has
> been discussed in detail. And from there I have learnt all the necessary
> steps to be taken to get the ELNES spectra
> 
> I have a basic question:
> 
> If I take out one core electron (in file case.inc) from an atom that has a
> multiplicity of 2, then I need to add 2 electrons to valence electrons (file
> case.in2). Am I correct? If so, what happens in the case of a partial
> core-hole?
> 
> Regards,
> Manish
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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