[Wien] DOS of Fe-s

[Stefaan Cottenier]

> > I got DOS of Fe-s as you can see in the attachment file.
> > But this round shape seems to me strange.

> >  ATOM  1  tot,0,1,2,D-eg,D-t2g,3
> >  ATOM  2  tot,0,1,2,D-eg,D-t2g,3

> >     1    1   Fe s
> >     2    2   Al s
> >     2    3   Al p
> >     2    1   Al tot

In order to have Fe-s, you need "1 2", not "1 1" (L=0 is the second in the
row).

However, you will most likely see such a round shape even better in Fe-s. It
is the typical shape of the botten of an s-band, which is free-electron like
(sqrt(E)-dependence).

Stefaan