[Wien] Orbital angular momentum band character

[Gavin Abo]

There is likely a procedure(s) for what you want either in the WIEN2k 
usersguide or mailing list. For example, see the post at:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09389.html

If the QSPLIT in case.inq to 1 that Yundi sent doesn't give what you 
want, I believe there is an option for specifying your own custom 
basis.  I think that is described either in the WIEN2k usersguide or the 
QTL technical report [ 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13915.html ].

On 9/4/2017 9:50 AM, pluto at physics.ucdavis.edu wrote:
> Dear Yundi, Gavin,
>
> Thank you for your comments.
>
> What I need is "fat band" plotting, but with the weight related to the
> angular momentum of orbitals (means different orbital basis, as Yundi has
> mentioned). So instead of the basis px and py one needs the basis px+ipy
> and px-ipy. And I am interested in bands, of course one can trace it
> somehow from DOS, but it's not very convenient.
>
>
> Is there some built-in procedure in one of the programs to calculate and
> plot these?
>
> Best,
> Lukasz
>
>
>
>> If you are asking about fat band plotting [1,2], there is section
>> "3.11.5 Bandstructure with band character plotting / full lines" in the
>> WIEN2k 17.1 usersguide [3].
>>
>> Spaghetti-primavera on the unsupported page [4] might also be of
>> interest for band character plotting.
>>
>> [1]
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15555.html
>>
>> [2]
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html
>>
>> [3] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
>>
>> [4] http://susi.theochem.tuwien.ac.at/reg_user/unsupported/
>>
>> On 9/4/2017 8:32 AM, pluto at physics.ucdavis.edu wrote:
>>> Dear WIEN2k experts,
>>>
>>> Is there an easy way to plot orbital angular momentum character of the
>>> bands? Here I mean for example px+ipy and px-ipy, and similar for d and
>>> f
>>> levels.
>>>
>>> Best,
>>> Lukasz
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