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!

Hi,

Please see threads in old ML around:
https://listes-2.sipr.ucl.ac.be/abinit. ... 00038.html
https://listes-2.sipr.ucl.ac.be/abinit. ... 00037.html

It seems that partial_dos_fractions_paw.F90 has not been changed largely
after I added its final loop and something. So, I guess we cannot
get the PDOS for dxy, dxz, dyz, dx2-y2, and dz2 orbitals, so far.

You can be the one who fix this problem,
because ABINIT is free software!

Good luck,