Spin polarised calculations

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

Dear all,

I'm interested in carrying out Xanes and LDOS calculations of simple rock 
salt materials before moving on to more complicated structures.

I've been able to do spin-polarised calculations through the 
straightforward operation of the spin card, and have found this has given 
me pretty good data to date (after a bit of wrangling!) -simply doing one 
calculation with SPIN 2, another with SPIN -2, and plotting against each 
other gives the ferromagnetic up and down spin LDOS respectively.

I'm now interested in carrying out antiferromagnetic spin-polarised 
calculations. The problem is, i'm not sure how to allocate spins to 
particular atoms in my feff input file.

It seems to be pretty obvious that in, say, chromium nitride, CrN, i would 
need to assign different Cr atoms as either spin up and some as spin down, 
but i don't know how that would be done in the input file.

I'm hoping someone can offer a bit of assistance, maybe even supply a 
sample of an antiferromagnetic calculation feff.inp  file?

I'm attaching a sample input file of my ferromagnetic calculation to give 
you an idea of "where i'm at". I suppose a very keen person could modify it 
to show me what to do, but i realise everyone's probably pretty busy.

Many thanks for any response,

Dave Eustace