[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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