[Pw_forum] Core-level shift calculation

Guido Fratesi fratesi at mater.unimib.it
Fri Jun 26 14:57:34 CEST 2015

Dear Ganes,
I also use QE with core-hole PP to compute the CLS between different 
atoms of the same atomic type in a system. However, I do not understand 
what the "full-core-level-shift spectra" is. Do you mean, for different 
atomic types?
Coming specifically to your question, but I'm not sure I got the point 
correct, in principle you can include in the valence all the electrons 
of an atom type (this is done for some Li pseudopotential, for example) 
but that requires very large plane wave cutoffs. You would then prefer 
to have a different basis set than the plane waves used by pw.x

On 26/06/2015 04:52, Ganes Shukri wrote:
> Dear admin and fellow QE-users,
> I have some questions regarding the core-level shift calculation. I am currently working on polyimide molecule adsorption on an copper oxide surface using the delta-SCF method (by using the core-excited PP which i made using the PP-generated tools provided by QE). However, recently my experimental colleagues asked me whether it is possible or not to calculate the full-core-level-shift spectra in order (to some qualitative extent) compare it with the XPS spectra for the same system.
> My question is that, can we use non-uniform core-potential in a system? for example, treating only certain atoms with all-electron configuration and using PP for other atoms.
> I thank you very much for the anwers,
> regards,
> Ganes
> Graduate Student
> Dept. of Applied Physics,
> Osaka University,
> Japan

Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano

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