[Pw_forum] inconsistent bands and DOS...

[Paolo Giannozzi]

Gokhan GOKOGLU wrote:

> Did you get the metallic structure for both up and down spin states? 
> Spin-up bands and dos are both metallic, this is evident. But the
> problem is down-spin states. Did you see the metallic character for
> down spins at bands and DOS?

I see for both bands and DOS at both spins a metallic character,
but I had to look quite carefully! the DOS at Ef for spin down
is not zero, but it is VERY small (look at the data produced
by code dos.x). If you look at the output of the non-scf
calculation used to produce the DOS, you will notice that
the only points of your uniform grid that give a contribution
to the DOS are very close to k=0. So the DOS and the bands are
perfectly consistent

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy