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[Bernard Amadon <bernard.amadon@cea.fr>]

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 écrit :
> 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  

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