[Wien] fixed spin moment with spin-orbit?

[EA Yelland, Physics]

Dear Wien2k Users

I am doing calculations on an unsaturated ferromagnetic system and would 
like to be able to see the effect of spin-orbit as a function of exchange 
splitting. I have had no problems doing the following calculations (i) 
paramagnetic with and without SO, (ii) relaxed spin-polarized with and 
without SO, (iii) fixed spin moment without SO. But now I want to do 
something that the manual says is not yet supported i.e. add SO to my FSM 
result. Can anyone please advise whether there are any tweaks/workarounds 
to solve this?

The Fermi levels of spin-up,-dn are different in FSM reflecting the fact 
that LDA thinks the moment is not equilibrium. I wonder if it is possible 
to use some trick to shift them so that they are the same? I want to 
calculate SO for moments that are smaller than the relaxed value.

I would be happy even with a one-off (not self-consistent) calculation. 
Another option would be just to calculate splittings of degeneracies at 
symmetry points by hand using perturbation theory, but to use Wien2k to 
calculate the matrix elements of H_SO but I am not aware that this is 
possible.

I am using WIEN2k_05.3 (Release 3/4/2005)

Thanks
Ed Yelland


----------------------
Edward Yelland
Post-doctoral Research Assistant
H H Wills Physics Lab.,
Tyndall Avenue, Bristol BS8 1TL, UK.

Tel: +44 (0)117 9288753
Fax: +44 (0)117 9255624