[Wien] calculations of spin-dipole hyperfine fields

[Peter Blaha]

When using a magnetic field (along a certain direction), you MUST use 
lapwso; i.e. you must use   runsp -so -orb

If you like, you can switch off all SO interactions in case.inso, but still
lapwso is needed to follow the break of symmetry introduced by the field
in a certain direction.

> I first run runsp -orb, using the following case.indm
> file:
>    -9.00000
>    1           ! number of atoms with orb
>    1  3  0  1  2     ! for Os1 take l=  0  1  2
>    0  0
> and the following .inorb:
>    3  1  1
> PRATT 0.2
>    1  3  0  1  2     ! for Os1 take l=  0  1  2
>    234.969           ! Hext in T   1.000000E-03  in Ry
>    1.00000  0.000000  .000000         !field
> direction, lattice coord
> 
> and, of course, the crystal symmetry is reduced to be
> tetragonal. Having converged the calculations, I
> change tha last line in .indm to "3 5" and run lapwdm
> -up and lapwdm -dn. My understanding is that
> subtracting the "up" and "dn" results I should get the
> spin-sipole h.f.
> I then repeat the same procedure directing the field
> along 001. I expect the h.f. to change substantially,
> since the average of the in-plane and out-of-plane
> h.f. should be zero. But the results do not change at
> all.
> 
> What am I doing wrong?
> 
> Thanks...
> 
> 
> 
> 		
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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