Re: Spin polarised calculations

[Alex Ankudinov <alex@leonardo.phys.washington.edu>]

Dear David,

I have a sample feff.inp file for MnF_2 in the feff8.2 document,
which is antiferromagnet. You should use different
potential type for Mn(spin-up) and Mn(spin down). Unfortunately
you also have to modify the code (let me know if maual is not
clear about that). There is example within the code.

Let me know about your progress. I am sorry but spin-dependent
calculation are much less automated than spin-average calculations.

Best wishes
Alexei Ankudinov

On Mon, 3 Mar 2003, David Eustace wrote:

> 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 
>