Hi Alex, thanks for getting back to me.
> > From my previous email you can see i'm getting good results for the Xanes> > region, but the LDOS agreement is not so good. Could you explain, what do you mean by that? With what do you compare the LDOS result? Did you use SPIN to get spin-dependent DOS?
I'm comparing my LDOS and XANES with a literature reference, carried out by a collaborator of our group using band structure (FP-LMTO methods). Yes, I do use the SPIN card to generate spin-dependent DOS. I get Cr-spin up DOS AND Cr-spin down DOS from one use of the card, say SPIN 2 (one calculation). Use of SPIN -2 generates the same plots in reverse.
Also FEFF8 is not self-consistent code with respect to spin on Cr. You can change that manually, by editing subroutine getorb and changing the number of the variable ispn(24,i). there is only one nonezero value in that array - 4. corresponding to 4 spin-up 3d electrons on Cr (iph=2) and 4 spin-down on Cr (iph=3). This number should not be integer.
Could you expand on this a bit? I don't quite understand what this variable is, and if its not to be an integer, what would be a sensible entry?
Cheers,Dave Eustace