[Wien] txspec

[Joo Yull Rhee]

Dear WIEN users,

I am trying to calculate the Pt L2-edge x-ray absorption spectrum. I have several questions.

1. In UG, if I set appropriately nonzero 'SPLIT', then I can get a spectrum in which the L2- and L3-edge are split. However, I tried SPLIT=30, I got almost the identical L2- and L3-edge spectra. What is wrong? It shows some difference, but the difference is not due to the L2- and L3-edge. The difference is due to two transitions, l->l+1 and l->l-1.

2. In SRC_txspec directory, I checked the 'txspec.f' file. In the 'txspec.f' file on the line 95, it is said that 'just take the negative kappa.' I think the parameter 'kappa' is a quantum number that is determined by the total angular momentum (j=l+s). In order to calculate the L2-edge, I set n=2, l=1. Then the 'txspec.f' file autimatically select kappa=-3, which corresponds to j=3/2, i.e., L3-edge. Am I correct?

3. Since I think that the negative kappa corresponds to the L3-edge, I tried to change the line 96 of the 'txspec.f' file from 'kappa=-1-LC' to 'kappa=LC' to calculates the L2-edge, however, it does make almost no difference. Then I checked which program would use the paramete 'kappa.' It is used only in the 'hfsd.f' file. In the 'hfsd.f' file it is used to check only it the choices of NATT and NC are correct. I mean the parameter kappa is practically never used. Why?

Joo Yull Rhee