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

[toufik essakhri]

Hi Channyung,
Your system may converge to an antiferromagnetic alignment.
Please check detailed.out file to see whether it is AFM or NM.
Regards,
Toufik

________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Channyung Lee <fwangsubang at gmail.com>
Envoyé : mercredi 29 janvier 2025 02:28
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Objet : [DFTB-Plus-User] Spin-polarized cal. in DFTB+

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.
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