[DFTB-Plus-User] spin polarized

[Bálint Aradi]

Dear Toufik,

I guess, you use the trans3d set for your calculation. As far as I am 
aware (you can check the reference paper), that that set was created 
without caring about magnetism. Especially, the set uses atom resolved 
SCC, while ususally magnetic properties need shell resolved SCC. So, it 
is not really surprising that you do not obtain the right magnetic 
ground state.

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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