[Wien] Spin orientation

[Lyudmila Dobysheva]

14.02.2013 13:33, Uday wrote:
> Can we choose the spin orientation for an atom in WIEN2K?
> For example, Eu spins are oriented along (110) in EuFe2As2.
> In WIEK2K the default setting gives the spin direction along (001).
> Can we change that?

Dear Uday,

In a usual spin-polarized calculation, there is no a dependence on 
angle, so no spin orientation. When you switch on the spin-orbit 
correction you obtain it and can point the direction in the input file 
case.inso :
WFFIL
  4  1  0                      llmax,ipr,kpot
  -10.0000   1.50000           emin,emax (output energy window)
    0.  0.  1.     direction of magnetization (lattice vectors) <--!!!

Best regards
   Lyudmila Dobysheva
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