[Wien] Orbital angular momentum band character

[pluto at physics.ucdavis.edu]

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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