[DFTB-Plus-User] Spin-polarized cal. in DFTB+

[Channyung Lee]

Hi all,

I am currently performing DFTB+ calculations for oxides including Fe such
as Fe₂O₃ using the following spin-polarized setup. However, I am
encountering an issue where the Spin up and Spin down band structures
appear identical, which suggests that spin polarization is not correctly
applied. I would like to confirm whether my settings are correct or if any
modifications are needed.

Below, I've attached an example input for Fe2O3. (Fe 4 O 6)

SpinPolarisation = Colinear { UnpairedElectrons = 20.0 RelaxTotalSpin = Yes
InitialSpins = { AtomSpin = { Atoms = 1:4 SpinPerAtom = 5.0 } AtomSpin = {
Atoms = 5:10 SpinPerAtom = 0.0 } } }

I would appreciate any guidance on how to resolve this issue. Should I
modify the spin constants, Slater-Koster files, or initial spin
configuration?

Best,

Channyung.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20250128/1356852a/attachment.htm>