Re: [Wien] Orbital angular momentum band character
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 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 on behalf of Gavin > Abo > Reply-To: A Mailing list for WIEN2k users > > Date: Monday, September 4, 2017 at 10:12 AM > To: "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/msg1.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
Re: [Wien] Orbital angular momentum band character
If I read previously referenced post [2] correctly, "x lapw2 -qtl -band" can be replaced by "x qtl". [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04128.html On 9/4/2017 10:16 AM, Zhu, Jianxin 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 <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Gavin Abo mailto:gs...@crimson.ua.edu>> Reply-To: A Mailing list for WIEN2k users mailto:wien@zeus.theochem.tuwien.ac.at>> Date: Monday, September 4, 2017 at 10:12 AM To: "wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>" mailto: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/msg1.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
Re: [Wien] Orbital angular momentum band character
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 mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Gavin Abo mailto:gs...@crimson.ua.edu>> Reply-To: A Mailing list for WIEN2k users mailto:wien@zeus.theochem.tuwien.ac.at>> Date: Monday, September 4, 2017 at 10:12 AM To: "wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>" mailto: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<mailto: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/msg1.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<mailto: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
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/msg1.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
Re: [Wien] Orbital angular momentum band character
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/msg1.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
Re: [Wien] Orbital angular momentum band character
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/msg1.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
Re: [Wien] Orbital angular momentum band character
Hi, When calculating DOS, change QSPLIT in case.inq to 1, i.e. DOS in |l, m> basis. And run "x qtl" instead of "x lapw2 -qtl" to obtain DOS in (l,m) basis. For reference, see page 157 of userguide. Hope this helps. On Mon, Sep 4, 2017 at 7:32 AM, 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
[Wien] Orbital angular momentum band character
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
