[Wien] basis states

[Stefaan Cottenier]

> When I read the example on bcc-Fe in the S. Cottenier introduction to DFT,
> there are  Fe-f states in the DOS.

There is an error in the labelling of figures which I still have to correct.
With the correct labelling, you will see that the f-contribution is very
small.

> Definitely, this is not a bad thing, but I would
> like to know how to restrict the basis to s,p and d states only (even if
> there are discontinuities on the MT spheres).
> I tried to change LMAX and V-NMT in the case.in1 file but I didn't get
what
> I expected.

I doubt whether this makes sense in (L)APW. Remember you do not only have
f-states (l=3), but everything up to l=10, in any calculation. Probably you
want to compare some effect with the result of another method that has a
minimal basis set? In that case, can't you get away with the partial DOS,
for instance? It projects the eigen states on a s-, p- or d-functions, and
can tell you already a lot about how these 'natural' states contribute to
some properties.

Stefaan