XPS

General workflow

in preparation (currently just a sketch)

• For a convergeed structure select a single atom for which the core levels shifts will be calculated (link to gli script to be added)
• Insert tags for XPS calculation

   ICORELEVEL = 2     # final state XPS; if ICORELEVEL=1 then the core level is computed without electron excitation
   CLNT = 3           # atom type POSCAR; in this case third species in the POSCAR
   CLN = 3            # main quantum number  
   CLL = 2            # l quantum number; s=0, p=1, etc.; 
   CLZ = 1            # 1 or 0.5; number of electrons to be displaced   

• Import chi.dat.
• Select chi(k) as data type.
• Click in "replot".
• Select the element and edge. (i.e., Pd, K-edge).
• Edit k-range [3.0;14.0], dK=1.
• Select plotting k-weights: 3.
• Apply a forward Fourier transform.
• Change plot to R-space, Magnitude-Magnitude. Select and unselect "real part" to update the graph. This will generate a plot |chi(R)| in Å^(-4) as a function of the radial distance in Å.
• To change the units of chi(R), change the k-weights.
• In the main window, clic on file > save current group as > chi(R).
• Save the file as .dat inside your Windows virtual machine. Then move to the shared folder to do the analysis.
• You can now do a fancy plot in Origin, showing the chi(R) data you got from Athena.