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[Ganesh Panchapakesan <gpanchap@gmail.com>]

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