[Pw_forum] Complex bandstructure for lmax=3

[Alexandre Smogunov]

Dear Nicki
You are right, the case of l>2 is not unfortunately
implemented yet... someone having time should take care of that
probably. One needs to modify four.f90 routine computing
2D Fourier transforms to extend it for the l=3 case.
There are only my notes with the details but at the moment
I do not have them with me. If, by some reason as you say,
f projectors are not important, a simple solution
would be just to decrease nbeta for Bi by one somewhere
at the beginnig so that nonlocal f orbitals will not be
generated in init_orbitals routine.

All the best,
Alexander

Quoting Nicki Frank Hinsche <nicvok at freenet.de>:

> 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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