[CP2K-user] Questions about XES calculation with CP2K
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
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!
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