Re: comparing results of LDOS and XANES calculations

[ALNemir@aol.com]

Mr. Rehr,

 

Just to make sure, by 'ldos00.dat' file you actually mean 'rholNN.dat' files? The FEFF8 manual does not mention any 'ldos00.dat' file, and 'rholNN.dat' files are the output files of the LDOS card.

 

Thank you,

 

Lydia Nemirovsky
Research Assistant
EXAFS Laboratory
Department of Physics and Astronomy
Hunter College

 

 

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