[DFTB-Plus-User] Defect + magnetism

[toufik esssakhri]

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 :
....
    -9.16326     1.00000
    -9.15527     1.00000
    -8.59657     0.99999
    -8.59648     0.99999
    -8.30282     0.49991
    -1.01396     0.00000
     0.00975     0.00000
     0.01102     0.00000
....
Bands for spin up and spin down are similar.

Best regards
________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Bálint Aradi via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de>
Envoyé : lundi 9 mars 2020 17:57
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Cc : Bálint Aradi <aradi at uni-bremen.de>
Objet : Re: [DFTB-Plus-User] Defect + magnetism

Dear Toufik,

>
> - PlottedDOS didn’t show anydefect level. In contrast band.out file
> indicates the presence of three defect levels!
>

That sound somewhat strange. Please note, that the format of band.dat
changes for spin polarized systems. The columns contain

energy, total_dos, dos_spinup, dos_spindown.

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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