[Wien] Fwd: Fwd: how to set a particular sequence of k-path
fatima DFT
fatimadft5 at gmail.com
Sat Oct 17 19:57:50 CEST 2020
On Sun, Oct 18, 2020, 02:11 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> But your k-mesh is different from that of the paper.
No, I took the symmetry points according to paper. I have 500 total
k-points so it has some point in between X-Y and others.
>
> You have a couple of k-points between X and Y (and others=, while in the
> paper there are none.
Yes Sir this is what I was asking for.
If you really want to reproduce his nonsense k-mesh, than you have to
> delete these k-points from case.klist_band.
Oka Sir, I got the point.
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
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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
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