Thanks to Profs. Blaha, Marks & Plucinski for their responses. So if I understand correctly, plotting the Au 4f core XPS spectra which depicts the 4f5/2 and 4f7/2 regions is currently not possible in WIEN2K. However the core level binding energy can be determined via the delta-SCF method (energy difference between supercell with no core-hole and supercell with core-hole using 1 e-) or via Slater's transition method (energy eigenvalue corresponding to the core state in a core-hole calculation using 0.5 e-).
Is my take correct? Thanks. FG On Sat, Oct 11, 2025 at 9:49 PM Francisco Garcia <[email protected]> wrote: > Dear Prof. Blaha and Users, > > I am interested in calculating the 4f XPS spectra of Au. I want to know if > the sequence of steps below is correct. > > Step 1: Treat the Au 4f states as valence electrons using the open-core > method. This requires running a regular SCF calculation and making the > necessary and careful adjustments to case.inc, case.in1 and case.in2. > > Step 2: With the modified case.inc, case.in1 and case.in2 files, > re-initialize dstart and continue the calculations. > > Step 3: Since the 4f states have been forced into the valence region, the > recently developed Bagheri-Blaha valence band XPS method can be used to > compute the 4f XPS spectra. > > Thanks and let me know your thoughts. > > FG > >
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