[Wien] Total DOS for spin-polarized calculation

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Mon Sep 7 08:43:34 CEST 2009


> I wanted to compute the TOTAL DOS for a non-spin-orbit spin-polarized 
> calculation (FM and AFM)
(...)
> I expected case.dos1evup and case.dos1evdn plots to look exactly the same
> but they do not.

??? For a ferromagnetic calculation, the up and dn DOS must be 
different. Otherwise, how could you get a spin excess (and a non-zero 
spin moment over the entire unit cell)? For AFM, the total up and dn DOS 
will be identical, but the up and dn DOS for an individual atom will not 
be (spin excess per atom, non-zero spin moment per atom).

Stefaan






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