DMFT for spin polarization

Dear Everyone,

I need to do a DMFT calculation with spin polarization.
The system is a ferromagnetic insulator. Its DFT band
structure has 41 valence bands for spin up and
38 for spin down.

For DMFT input file, I need to setup parameters, dmftbandi
and dmftbandf for correlated orbitals. The parameters are
different for spin up and down. How to setup them separately
for spin up and spin down?


Dear Jie,

The energy window defining the number of Kohn-Sham bands to use for building you correlated orbitals will be the same for both spins.
As explained in the tutorials, a good approach to identify the bands that need to be included is first to get the fat bands. It will show the atomic orbital character you want (3d or 4f character for example) for the different Kohn-Sham states. Then you can select the appropriate bands with dmftbandi and dmftbandf.


Dear Fred,

Great. I got it.