[Pw_forum] Core-level shift calculation
ganesxv at gmail.com
Fri Jun 26 04:52:35 CEST 2015
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,
Dept. of Applied Physics,
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