Dear CP2K users and developers,<div>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!</div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/4fd3f657-2bc2-4307-bd7b-7172093ba9a2n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/4fd3f657-2bc2-4307-bd7b-7172093ba9a2n%40googlegroups.com</a>.