[DFTB-Plus-User] Identification

[Theodoros Leontiou]

Dear All, 

I am calculating the DOS for a structure where I get some states
directly on the fermi level. These could be defect states but I suspect
that they can also be due to unpaired electrons. 

What is the right procedure for identifying the presence of unpaired
electrons? I understand that I will have to do a spin polarized
calculation. However, I don't have any experience 

on this matter. 

I would appreciated if you could point out  a paper or perhaps a
tutorial where something similar is done. 

Best Regards 

Theodoros
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