Re: comparing results of LDOS and XANES calculations

["Faisal M. Alamgir" <falamgir@hunter.cuny.edu>]

Dear John,

We met a couple of years ago at the EXAFS workshop; I was a beamline 
instructor.  I mentor Lydia, who has sor far been corresponding with you 
on this thread.  I have two followup questions, and welcome your 
valuable input:

1. I am attaching the sum of all the p-symmetry LDOS as compared to the 
mu plot.  Sorry that the axes are not labeled.  The x-axis here is in 
electron volts.  As you can see, there is significant disagreement 
between the pDOS and the mu plots, especially in the region of ~ 10 eV 
where there is no sharp p feature.  Where is this feature in the mu plot 
coming from, if it is not present in the pDOS?

2. In order to make a proper comparison  between the pDOS and the mu 
functions, I suppose I need to add a step function to the pLDOS .  Is 
that correct?  Would it instead be valid to amplify the amplitude of the 
pLDOS function by a constant so that it more or less overlaps with the 
mu function in the region of say 35 to 60 eV?

Thank you very much for taking the time to answer our questions.

regards,
Faisal

Faisal M. Alamgir, Ph.D.
Dept. Physics and Astronomy
Hunter College
of the City University of New York
695 Park Ave.
New York, NY 10021