[Wien] Au 4f XPS spectra

[Francisco Garcia]

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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