[Wannier] seek help

[Hongwei Wang]

Dear Wannier90 users
 I am a Ph. D student in the Key Laboratory of Quantum Information, University of Science and Technology of China. I am tring to compute perovskite type structure compound CaMnO3,I have computed it with several spin configurations. I use the results of  AFM  spin configuration to clarify my question. In my system , there are three electons occupy  three  degenerate  dxy dyz dxz t2g orbits of Mn, and the two degenerate dx2-y2 dz2 eg orbits are unoccupied. The following results are d orbits' on site energy of Mn atoms for spin up wannier functions part.   (unit ev)

                       dxy         dyz           dxz      dx2-y2        dz2
Spin-up Mn atoms    -2.134373   -2.101328    -2.101333   -0.544185   -0.496429
Spin-dn Mn atoms     0.901559    0.919423     0.919416    1.106947    1.154219

The results indicate that spin-up energy level and spin-dn energy level of 3d orbits has been splited by spin interactions, I want to know if the Energy difference between spin up and spin down energy level for the same d orbit is Hund coupling energy JH or Coulomb energy. ( see the formula 1 and 2 in PRL 100, 186402 (2008) )

I look forward to your reply, thanks for your enthusiastic help.

Sincerely,
Hongwei Wang