Re: comparing results of LDOS and XANES calculations

["John J. Rehr" <jjr@leonardo.phys.washington.edu>]

Dear Lydia,

> I am employing FEFF8 to do XANES calculations, using SCF and LDOS cards among
> others. I was wondering how to weight the local density of states
> appropriately to compare it to the spectroscopic data. What cross-section should I use,
> or are cross-sections already embedded in the program?

  Yes, cross-sections are already included in the output of XAS data
xmu.dat (cols 1 and 4) in FEFF8.

  You can compare the LDOS with the XAS, e.g., for K-shell XAS
by plotting the
XAS from xmu.dat using cols 2 (E-E0) and 4 (mu) against the 
LDOS from ldos00.dat using e.g., col 1 (E-E0) vs col 3 (pDOS).

  Cheers,
  John Rehr