[Wien] Why the antiferromagnetic structure of Cr is still cubic

[Stefaan Cottenier]

> Now , I understand the origins of the tetragonal and the orthorombic
> distortions for the cubic structure of Chromium Cr.
>
> I know how to add the spin-orbit coupling in the wien2k code to get the
> tertragonal structure , but I don't know how to take  the spin-density wave
>  in account .
>
> Would you explain to me how to do that


We did that long ago:

J. Phys.: Condens. Matter 14 (2002) 3275–3283
(http://stacks.iop.org/JPhysCM/14/3275)

It boils down to preparing a supercell in which one period of the spin 
density wave fits (in this case a 1x1x21 supercell), and preparing in 
case.inst antiferromagnetic moments with a cosine profile as starting 
situation.

In those calculations, the lattice parameters were constrained to 
(multiples of) the cubic values, as the effect of the spin-density wave 
on the energy was much larger then the effect of the induced tetragonal 
symmetry.

Stefaan
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