[Wien] correspondence between QTL and LMAX parameters

[Peter Blaha]

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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