[Pw_forum] core level shifting calculation

[manoj narayanan]

Dear pwscf users
                                       I was trying to calculate the core
level shifting of Al (111) and Cu surface using quantum espresso. Is it
necessary to use core excited pseudo potential or as in Z+1 approximation
or equivalent core approximation can we use another pseudo potential of
next atom , for example Si in case of Al and Zn for Cu ? Also when I ran a
 calculation for Al (using Si PP) in the output for initial state shift I
got a warning "BEWARE: shift with CC never tested !!! ". Can anyone please
tell me what it is and why it comes

Thank you all
Manoj Narayan Hela
Allahabad University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120705/4355a725/attachment.html>