[Wien] correspondence between QTL and LMAX parameters

[Martin Gmitra]

Dear prof.,

Thank you for your answer. I have one more question concerning the topic.
Is the manipulation of the LMAX parameter for spin-orbit calculations only
(case.inso) senseless too? Is it valid to say that for LMAX=1 (in case.inso)
the results are not affected by spin-orbit coupling effects due to
d-orbitals?
Or in other words, can one study spin-orbit coupling effects as a function
of LMAX? With the many thanks in advance,
Martin Gmitra


On Sun, Jan 18, 2009 at 10:06 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> If LMAX=2 is the value of l-max defined in case.in1; your calculations
> are complete nonsense.
>
> An APW method is NOT a "LCAO" calculation. With atomic orbitals (LCAO)
> you may restrict yourself to the "chemical l" values, since
> wavefunctions are extended and overlap with those on other sites, i.e. a
> s-function on site 1 will have some weight on neughboring sits 2,3,...
>
> In APW we have a spatial decomposition. Our "s-function" is truncated at
> RMT, and they are connected to plane waves outside. Thus there is NO
> (direct) overlap between wave functions from different sites. Instead,
> the tails of an s or p function on site 1 will be reexpanded on site 2.
> This "reexpansion" results in eg. f-character (and higher ones), since
> the tails of an s function on site 1 can equally well be represented by
> f-functions centered on site 2.
>
> Martin Gmitra schrieb:
> > Dear Wien2k users,
> >
> > I have considered LMAX=2 and LNSMAX=2 for Aluminium. The DOS contains
> > non zero f character. Why there is a non zero contribution to the f-like
> > QTL?
> > The wave function should have s,p and d character only, is not it?
> >
> > Thanks,
> > Martin Gmitra
> >
> >
> >
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