[Wien] Orbital angular momentum band character

[Zhu, Jianxin]

Dear Gavin,

But that qtl is for the partial DOS, not for the fat band structure plotting.
Have I missed anything here?

Cheers,

Jianxin

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Monday, September 4, 2017 at 10:12 AM
To: "wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>" <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Orbital angular momentum band character


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<mailto: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<mailto: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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