The ABINIT Users Mailing List ( CLOSED )

[Takeshi NISHIMATSU <t_nissie@yahoo.co.jp>]

Ganesh,

Please see
https://listes-2.sipr.ucl.ac.be/abinit.org/arc/forum/2007-11/msg00037.html
and the source code.

Good luck,
-- Takeshi

--- Ganesh Panchapakesan <gpanchap@gmail.com> wrote:

> Dear Bernard,
> 
> Thank you for the reply.  Indeed, I see that using imag. Ylm's,
> DOS(L,M)==DOS(L,-M).
> 
> It is also clear that if I knew the projected 'dos' in terms of the real.
> sph. harms., then DOS(L,M)=(dos(L,M)+dos(L,-M))/2.0 , where 'dos' is for
> projections on real sph. harms.  But going the other way around, from DOS to
> dos, doesn't seem to be possible due to the identity in the first line.  It
> seems I have to explicitly compute 'dos' .  Maybe there is a relation
> between dos(L,M) and dos(L,-M) that I am missing, but I don't see it in my
> derivation.
> 
> Thanks.
> 
> Ganesh
> 
> 
> 
> On Wed, Jan 13, 2010 at 9:11 AM, Bernard Amadon 
> <bernard.amadon@cea.fr>wrote:
> 
> > Dear Ganesh
> >
> > Prtdosm computes M-resolved partial dos in the complex spherical 
> > harmonics,
> > it explains why you have
> > DOS(L,M) == DOS(L,-M) (without spin-orbit). In the contrary, LDA+U
> > occupation matrix is in the real spherical harmonics basis.
> > You could use prtfatbands which computes band structure in the real
> > spherical harmonics basis, but
> > to have the partial dos, you can use the conversion from complex to real
> > spherical harmonics,
> > apply it to the dos, and you will have the partial dos in the real
> > spherical harmonics which is more
> > convenient for the interpretation.
> >
> > Best regards
> > Bernard
> >
> >
> >
> >
> >
> > Ganesh Panchapakesan a 将アcrit :
> >
> >  Dear All,
> >>
> >> I am trying to compute the partial DOS (projected on to (atom,L,M) ) of 
> >> an
> >> anti-ferro. system using PAW - GGA with v5.7.4.  The system is metallic. 
> >>  I
> >> use the following options: prtdos 3, prtdosm 1, ngkpt 10 10 10, shiftk 0 > >> 0
> >> 0, natsph 1, iatsph 1, ratsph 2.31, iscf -3 to compute the DOS using the
> >> tetrahedron method and project onto the (L,M) centered on atom 'i' 
> >> (ratsph =
> >>  r_c of PAW dataset)
> >>
> >> Although the partials obey the condition: Sum(m)DOS(L,M) == DOS(L), the
> >> result of the partials always follows this identity: DOS(L,M) == 
> >> DOS(L,-M),
> >> even when I expect the different d-orbitals (i.e. L=2) to have a 
> >> different
> >> occupations (I see that from the occupation matrices in a +U 
> >> calculation).
> >> As a result, the integral of the  DOS(L,M) up to the Fermi level does not
> >> correspond to the occupation number from the +U calculation.  I have 
> >> tried
> >> with both the pure GGA density and GGA+U density as inputs to the DOS
> >> calculation.
> >>
> >> Any suggestions/clarifications will be very much appreciated. If anyone
> >> knows that this is a problem but it is fixed in v5.8.4 that would also 
> >> help.
> >>
> >> Thanks.
> >>
> >> Ganesh
> >>
> >
> > ---------------------------------------------------------------------
> >
> >
> >
>