[DFTB-Plus-User] Defect + magnetism

[Bálint Aradi]

Dear Toufik,

On 3/9/20 9:22 PM, toufik esssakhri via DFTB-Plus-User wrote:
> Thank for your response,
> Attached the density of states, we can see the dos_up  = dos_down
> from the band.out file  we get the defect levels :

To me, the band.out snippet and the dos seems to me consistent. You have
two peaks in the DOS: around -8.3 and -8.6, the one at -8.6 is roughly
twice as big as the one at -8.3. You can decrease the broading as a
command line argument to dp_dos, but to me, it seems to be OK as it is.

Now, whether spin-up and spin down must differ is a different question.
It depends on your system. You probably want to set RelaxTotalSpin = Yes
so that you have one common Fermi-level for both spin channels. And it
may be necessary to start from a spin-polarized initial guess (see
InitialSpins) to break the spin symmtetry.

  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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