[Wien] lm resolved charge densities in interstitial

[Peter Blaha]

This is NOT possible, at least not unambigously.

Of course one could either project the plane waves into some lm-basis or 
similar, but all that depends on the chosen basis.

In principle a plane wave corresponds to an infinite number of lm !
(remember the PW expansion into besselfunctions times spherical 
harmonics).

> I am interested to have the lm resolved valence charge density of the complete 
> cell.
> The scf file reports only the site resolved ones.
> fourir.f (called by lapw2) provides with the charge density in the 
> interstitial (output to ..clmval.. or similar). It reports the number of 
> plane waves and
> KZZ(JX,J),JX=1,3),RHOK(J), J=1,NWAVE
> 
> Is there an easy possibility to extract to which lm plane waves the rhok 
> belong to and thus to find rhok(l,m) ?
> 
> For the complete cell (atom 0) only the total DOS is provided, is there a way 
> to extract the lm or at least l resolved DOS from some output file ? 
> 
> Thanks 
> Gerhard
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
--------------------------------------------------------------------------
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/
--------------------------------------------------------------------------