[CP2K-user] Questions about XES calculation with CP2K

Chang Liu ken... at gmail.com
Thu Oct 25 14:10:27 CEST 2018


Hi CP2K users,

I am rather new to CP2K and I have two questions on XES calculations with 
CP2K:

1. What shall one specify for STATE_TYPE (and perhaps STATE_SEARCH as well) 
if one wants to calculate, say, Fe K beta (3p->1s) XES? 3p or 1s?

2. Must the localization converge in order to have a meaningful spectrum? 
(&LOCALIZE in &XAS section)

Thank you very much!

Best wishes,

Chang Liu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181025/b5b2fb33/attachment.html>


More information about the CP2K-user mailing list