ABINIT Discussion Forums

Dear All,

I try to get the m-resolved partial DOS using the keywords prtdos=3 and prtdosm=1. But the obtained m-resolved partial DOS is for complex spherical harmonics. How can I get the m-resolved partial DOS for real spherical harmonics? For example, when l=2, how can I get the PDOS for dxy, dxz, dyz, dx2-y2, and dz2 orbitals?

Any suggestions? Many thanks!

Wenjian

Anybody can help me? Thanks for your suggestions!

I'm afraid this is not implemented.

The real spherical harmonics are used elsewhere for the PAW stuff, but for the prtdos the complex Ylm are used instead. It would be very easy to add. The crucial routine is recip_ylm.F90, which would have to be complemented by recip_slm.F90 - could someone from the PAW team confirm whether this already exists?

Matthieu