[Wien] Regarding ELNES by using core-hole approximation

Manish Singh mksingh at gmail.com
Tue Oct 25 17:40:56 CEST 2005


Dear Wien2k users,

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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