[Wien] local axis of PDOS

[Peter Blaha]

WIEN2k uses a coordinate system as defined by the "local coordinate system".
This can be the global one or a more special one adopted to the local
symmetry.
It can be different for every atom and you find the corresponding definitions in case.struct,
or more readable, in case.outputs  (after symmetry during initialization).

If you do not like the particular choice or want to set it according to
some approximate symmetry, you can use the program  "qtl"  to calculate
partial charges in any coordinate system. See UG for details.



Am 21.07.2011 04:02, schrieb Bin Shao:
> Dear all,
>
> As we know, the d-electron orbitals will split to eg and t2g in a octahedron structure. However, there will be a rotation between the local axis of the octahedron and the globe
> axis of the supercell in *.struct in some cases. In my opinion, the *.struct will give the projected DOS according to the globe axis, am i right?
>
> I wander how to get the projected DOS according to the local axis. Please give me some suggestions, thank you in advanced!
>
> Best regards,
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: bshao at mail.nankai.edu.cn <mailto:bshao at mail.nankai.edu.cn>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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