[Wien] Orbital angular momentum at Fermi surface

matui at ms.naist.jp matui at ms.naist.jp
Wed Jan 26 12:48:54 CET 2005


Dear Wien Users,

I am trying to plot the composition ratio of atomic orbitals at Cu Fermi surface.
Up to now, I have succeeded 
in making *.klist_band file,
in editing *.insp (selected s or p orbital for example),
in executing x spaghetti, and 
in previewing band structure.
It seems that plotting the density of 4s orbital at Cu Fermi surface is possible from these data.
I would like to know if there is way to plot the density of 4px, 4py and 4pz orbitals, individually.
How can we calculate the partial charges not only for n and l quantum numbers but also for m 
by using the wien2k code?

Thank you very much.

Fumihiko Matsui, 
Nara Institute of Science and Technology




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