[Pw_forum] Core-level shift calculation

Ganes Shukri 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,



Graduate Student
Dept. of Applied Physics,
Osaka University,

More information about the users mailing list