[Wien] Au 4f XPS spectra

[Francisco Garcia]

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 <garcia.ff.000 at gmail.com>
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
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20251012/fb69b878/attachment.htm>