[DFTB-Plus-User] Spin polarize calculation in DFTB

[Bálint Aradi]

Dear Soumyajyoit,

> I am a beginner of DFTB+ code. I have some queries regarding the
> collinear spin polarize calculation. In this case we need  to specify
> number of unpaired electron as input. During the calculation this number
> is kept constant. So it is like a fix spin moment calculation. Is there
> an option so that the spin moment can vary during the calculation ?
> e.g. for a system where I do not know the magnetic  moments before hand
> how should I proceed ? I tried to look into previous discussions in
> forum but could not find any answer.
> 

Currently, in the collinear case the spin moment is kept fix during the
calculation. You can just try different settings to find the optimum.
Alternatively, you could run non-collinear spin calculations, where the
spin moment varies freely during the calculation.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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