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

Dear Ganesh,

In the calculation of the fatbands, the Fermi level is put to zero for 
convenience.

Concerning the calculation of partial dos. Commenting out the last few 
lines of
partial_dos_fraction_paw.F90 is not sufficient because only
the paw part is computed on real spherical harmonics
You should also take into account only the all-electron paw
part into account as it is done for pawprtdos=2 in the case of 
L-resolved partial dos.
Unfortunately, pawprtdos=2 is not implemented for
(L,M) resolved partial density of states.
A solution (without any modification of the code)
would be to use prtfatbnd on a regular grid of k-point
and then sum over k-point to deduce the (L,M) partial dos
(pawprtdos=2 is used implicitly for fatbands).

Best,
Bernard


Ganesh Panchapakesan a écrit :
> Dear Takeshi and Bernard,
>
> Thank you for the suggestions and references.
>
> The fatbands seem to look like what I expected.  I wonder why the 
> fermi level is zero when printed from this routine (even for the test 
> NiO case)? Perhaps so as not to shift the bands by Efermi. The 
> computed bands seem to be otherwise consistent with the L decomposed DOS.
>
> I am computing (L,M) decomposed partial DOS using 'prtdosm 1'  after 
> commenting out the last few lines of 'partial_dos_fractions_paw.F90' 
> which convert the real DOS to Imaginary. The DOS for m and -m is not 
> exactly identical as was the case before.  But I still don;t see the 
> integrated partial DOS to be related to the occupancy from in LDA+U 
> method.  I think I am doing the conversion correctly, but it has to be 
> same for all M values.  Any suggestions would be helpful.
>
> Thanks.
>
> Ganesh