<div dir="ltr">Hi, I am trying to calculate 2p XAS with CP2K. I use all-electron basis set for the atom to be excited, whereas other atoms have pseudopotentials, which makes identification of orbitals a bit easier, as I can always count 1 to 5 from snapshot to snapshot. However I was wondering whether I get the matrix elements as an average over all the 3 states or only for one of them. My input reads &XAS T XAS_METHOD TP_HH EPS_DIIS 1.0 MAXSTEP 100 STATE_TYPE 2P # Type of the orbitas that are excited for the xas spectra calculation (default = 1s) ATOMS_LIST 1 # Indexes of the atoms to be excited. STATE_SEARCH 5 # of states where to look for the one to be excited (default = 1) ADDED_MOS 100 # Number of additional MOS added spin up only (default = 1) &LOCALIZE T LIST 1 2 3 4 5 &END LOCALIZE &END XAS If I get the amplitudes only for one of the nearly degenerate 2p orbitals, how would I be able to do calculations all of them? Putting 3 or 4 in state search does not work, tried that. Naturally I will add spin orbit splitting ad hoc afterwards, but I would first need to know a working input for amplitudes for ALL 3 of the 2p levels. Thanks for help in advance, Johannes Niskanen, PhD Department of Physics University of Helsinki </div>