[Wien] basis states

[Peter Blaha]

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

An APW method is NOT an LCAO method. In LCAO methods you probably don't need
Fe f-states. However, In our methods an atomic orbital is cut-off at RMT.
This means, that eg. a "p"- wf. from a particular atom is cut-off at RMT,
but continued as a PW outside and once this PW hits the next sphere, it is
reexpanded into an "atomic-like" basis set with one (or more) l-values.

Thus a "p"-wavefunction at atom 1 could be reexpanded at atom 2 as an "f"
wf (because of symmetry).



                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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