[CP2K-user] [CP2K:21959] XAS calculation of an open-shell system

[qing zhou]

Dear CP2K users and developers,

I am using CP2K to calculate the XAS of an open-shell system with a spin 
multiplicity of 2. The OT method was enabled for the SCF calculation to aid 
convergence, and I have set EXCITATIONS OS_SPIN_CONS in the &XAS_TDP 
section. For the functional, I am using a PBE-based functional with 45% 
Hartree-Fock exchange. The def2-TZVP basis set was used for the Fe atom, 
while the DZVP-MOLOPT basis set was used for all other atoms.

As shown in the output file, the calculation finished without any errors, 
and the SCF converged successfully. However, the excitation energies in the 
resulting spectrum file are obviously incorrect. I recall that the energy 
for the Fe K-edge should be around 7000 eV. Furthermore, the spectrum file 
contains only a single data point.

I would like to ask what potential issues might exist in my calculation 
setup. How can I adjust my settings to correctly obtain the XAS spectrum 
for this open-shell system?

I have attached my input (.inp), output (.out), and spectrum files for your 
reference. Thank you for your help!

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