[Wien] local axis of PDOS

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you very much for your reply.

Best regards,

Bin Shao

On Tue, Aug 2, 2011 at 10:34 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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<bshao at mail.nankai.edu.cn>
>> >
>>
>>
>>
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>
> --
>
>                                      P.Blaha
> ------------------------------**------------------------------**
> --------------
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-- 
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
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