[Pw_forum] Complex bandstructure for lmax=3

[Nicki Frank Hinsche]

Dear all, especially Mr. Smogunov and Mr. Dal Corso,

I have treated several systems containing the element Bi - the scf  
calculations went well. For now I am interested in the complex  
bandstructure and every time pwcond interrupted with the error message:

from four : error #1
ls not programmed

After some investigations in the code I found out, that the  
calculation of the complex bstr. is only possible up to an angular  
momentum of l=2 (esp. the bidimensional FT of the beta function) and  
the pseudo Bi has contributions  of f-orbitals - so the error can be  
understood.
So my question is whether it is possible to omit the expansion of l>2  
per parameter, as they are not physically relevant for my system or  
the other case to implement the FT for l=3. In the latter case is  
there some explaining literature?

Thanks in advance...

Nicki


-------------------------------------------------------------
Nicki Frank Hinsche, Dipl. Phys.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 1.07
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525460
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