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 HTH Guido
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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
