Core levels

Queries about input and output files, running specific calculations, etc.


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Tanya
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Core levels

#1 Post by Tanya » Fri Feb 03, 2006 11:46 am

Dear all,
Does anyone know if the eigenvalue of a core state after removal of half of an electron is well defined? In other words, can one use the binding energies from vasp calculations to compare directly with the experimental BEs? Or only the shift between core hole excited on atom 1- core hole excited on atom 2 is usable.

With much appreciation.
Cheers!
Last edited by Tanya on Fri Feb 03, 2006 11:46 am, edited 1 time in total.

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Core levels

#2 Post by admin » Tue Feb 07, 2006 4:24 pm

ad 1) only the total energies are relevant
ad 2) just the shift of the core holes (not the binding energies) can be compared
Last edited by admin on Tue Feb 07, 2006 4:24 pm, edited 1 time in total.

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