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 <jx...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin > Abo <gs...@crimson.ua.edu> > Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at > > > Date: Monday, September 4, 2017 at 10:12 AM > To: "wien@zeus.theochem.tuwien.ac.at" <wien@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, pl...@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, pl...@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 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html