[Wien] Fwd: Fwd: how to set a particular sequence of k-path
Peter Blaha
pblaha at theochem.tuwien.ac.at
Sat Oct 17 19:11:26 CEST 2020
But your k-mesh is different from that of the paper.
You have a couple of k-points between X and Y (and others=, while in the
paper there are none.
If you really want to reproduce his nonsense k-mesh, than you have to
delete these k-points from case.klist_band.
Am 17.10.2020 um 18:49 schrieb fatima DFT:
>
>
> ---------- Forwarded message ---------
> From: *fatima DFT* <fatimadft5 at gmail.com <mailto:fatimadft5 at gmail.com>>
> Date: Sat, Oct 17, 2020 at 10:15 PM
> Subject: Re: [Wien] Fwd: how to set a particular sequence of k-path
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
>
>
> I wanted to reproduce the data from a research paper and the authors
> have followed the path that I have mentioned in my previous post and
> sent you a plot for the same.
>
> Attached is the ps file.
>
>
> On Sat, Oct 17, 2020 at 9:59 PM Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> First of all I don't understand your choice of the k-path.
>
> G-X and Y-G
> G-T and U-G and G-V
>
> are identical (equivalent) directions and the bandstructures are the
> same. Why would one plot this ?
>
> You can use only the unique directions (X-G-Z-R-G_T), but twice as many
> points to make crossings/non-crossings more clesar.
>
> In any case, a wien2k band structure makes small empty space when a
> discontinuity (like Z-R) occurs and usually labels both k-points.
> How does the ps file look like ?
>
> Am 17.10.2020 um 18:08 schrieb fatima DFT:
> > Dear Sir
> > Thank you very much for your answer in the mailing list.
> >
> >
> > I have tried to send an image in the mailing list for a clear
> > explanation but may be due to file size issue it failed with
> below
> > message:
> >
> >
> > Your message to Wien awaits moderator approval.
> >
> > So I am sending you my email here. You can reply in the mailing list.
> >
> > *What I am asking is attached here. I am not getting some high
> symmetry
> > points at a particular point.*
> > *See X|Y ; Z|R; T|U points.*
> >
> > ---------- Forwarded message ---------
> > From: *fatima DFT* <fatimadft5 at gmail.com
> <mailto:fatimadft5 at gmail.com> <mailto:fatimadft5 at gmail.com
> <mailto:fatimadft5 at gmail.com>>>
> > Date: Sat, Oct 17, 2020 at 9:32 PM
> > Subject: Re: [Wien] how to set a particular sequence of k-path
> > To: A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>
> > <mailto:wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>>
> >
> >
> > Thank you Sir for your response
> >
> > What I am asking is attached here. I am not getting some high
> symmetry
> > points at a particular point.
> > See X|Y ; Z|R; T|U points.
> >
> > Thank You
> > Fatima
> >
> > On Fri, Oct 16, 2020 at 10:39 PM Peter Blaha
> > <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>> wrote:
> >
> > You put all your k-points into case.klist_band (or let
> xcrysden do it
> > for you.
> >
> > The you run the bandstructure task in w2web or from the
> command line:
> >
> > x lapw1 -band
> > x spaghetti (it creates case.insp if not present)
> > edit case.insp and put EF into it. Also select
> lines/dots/color,...)
> > x spaghetti
> > It produces a plot case.sphaghetti_ps with vertical lines.
> > Alternatively, you can use xmgrace to plot the agr file (also
> with
> > vertical lines).
> >
> > If you really want to use case.spaghetti_ene and plot it with
> gnuplot,
> > you have to write it yourself. But I would hardly know why
> you want to
> > do this.
> >
> > Am 16.10.2020 um 17:57 schrieb fatima DFT:
> > > Dear Sir
> > > How I can choose k-path like below
> > > Γ—X|Y—Γ—Z|R—Γ—T|U—Γ—V
> > >
> > > I mean the vertical lines.
> > >
> > > I got all the points in BZ but I am wondering how these
> vertical
> > lines
> > > are defined.
> > >
> > > Thank you very much
> > >
> > > Fatima
> > >
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> >
> > --
> >
> --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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