Spin dependent LDOS calculations

[David Eustace <d.eustace@physics.gla.ac.uk>]

Hi again,

Sorry for bombarding the mailing list a bit today, but on a related note 
i've been trying to get the spin-up and spin-down LDOS of CrN. With help 
from Angel Garcia-Adeva (thank you), i'm running Feff8.2 with the AF part 
of the code changed to:

if(iph.eq.0) dmag(i,iph) = dmag(i,iph)
if(iph.eq.2) dmag(i,iph) = dmag(i,iph)
if(iph.eq.3) dmag(i,iph) = -dmag(i,iph)
if(iph.eq.1.or.iph.gt.3) dmag(i,iph) = 0.0
if(iph.eq.0) dmag(i,iph) = 0.0

where potential 0 is my absorbing nitrogen atom (essential for xanes),
potential 2 is spin-up chromium,
potential 3 is spin-down chromium
potential 1 is non-absorbing nitrogen.

From my previous email you can see i'm getting good results for the Xanes 
region, but the LDOS agreement is not so good.
I've followed the steps given in the manual, but i'm now at the stage where 
i'm running out of variables to play with.

I was hoping anyone with a bit more experience of spin-dependent 
calculations could point out any difficulties they've had to deal, any 
unforeseen things that i'm probably missing. Any general advice would be 
very welcome.

Thanks again,

Dave E