[Wien] Orbital angular momentum band character

[Yundi Quan]

I think for fatband plot, the partial charges are also stored in case.qtl.
So I think the following would work
x lapw1 -band
x qtl
x spaghetti





On Mon, Sep 4, 2017 at 9:16 AM, Zhu, Jianxin <jxzhu at lanl.gov> wrote:

> 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> on behalf of Gavin
> Abo <gsabo at crimson.ua.edu>
> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> >
> Date: Monday, September 4, 2017 at 10:12 AM
> To: "wien at zeus.theochem.tuwien.ac.at" <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 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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