[Wien] Fermi Contact Term

[Vladimir Michaelis]

Hello Fellow Users,

   I am using Wien2k_02 and was wanting to calculate the fermi contact term HFF within a series of paramagnetic crystals where the paramagnetic component is a d-metal while the rest of the atoms are diamagnetic.  I have carried out calculations using 25-50 kpts and determined a few numbers however they are poorly represented when compared to experimental values.

  I have tried increasing my points and also tried running these calculations with spin-orbit, however these are still not getting me close to what I was expecting...

  Is there anything else I should be trying, or perhaps these calculations only work on metallic systems not mineral based crystals?


Any advice would be appreciated.

Regards,


V. Michaelis