Re: [Phonopy-users] about the q-point in band calculations

[Jian Z. <zho...@gm...>]

Dear Togo,

Thank you for your information. The new document is helpful.
I think I know how to set the BAND tag with the --pa tag.

Thanks again.

Best Regards,

ZJ



On Sat, Aug 26, 2017 at 4:47 PM, Atsushi Togo <atz...@gm...> wrote:

> Hi,
>
> I wrote some document on crystal structure and its coordinates about
> phonopy here.
> https://atztogo.github.io/phonopy/formulation.html#
> coordinates-in-direct-and-reciprocal-spaces
>
> I sometimes get replies like, "I know it, I know it". If they know it,
> they could write more in details about their questions.
>
> Togo
>
> On Thu, Aug 24, 2017 at 1:56 PM, Atsushi Togo <atz...@gm...> wrote:
> > Hi,
> >
> > I don't understand what you mean. The definitions of your words are
> > not clear. So I don't want to discuss more about this.
> >
> > Togo
> >
> > On Thu, Aug 24, 2017 at 1:19 PM, Jian ZHOU <zho...@gm...> wrote:
> >> Dear Prof. Togo,
> >>
> >> I am sorry that maybe I did not explain the question clearly.
> >> I know how to transform the conventional cell to the primitive one.
> >>
> >> In fact, I wonder what kind of Brillouin zone is used in phonopy if
> >> I use a conventional cell to calculate the phonon but when I want
> >> to plot the band with the command:
> >>
> >> phonpy -p band.conf --pa='x x x x x x x x x '
> >>
> >> I think the q-point (BAND tag) in the band.conf should be the ones
> >> in the BZ after the transformation.Is that right?
> >>
> >> Thanks again.
> >>
> >> Best wishes,
> >>
> >> Jian Zhou
> >>
> >> On Thu, Aug 24, 2017 at 11:15 AM, Atsushi Togo <atz...@gm...>
> wrote:
> >>>
> >>> Hi,
> >>>
> >>> It will turn out to be the question about crystallography, but not
> >>> phonopy, I think. If so, I don't want to explain it. Bilbao
> >>> crystallographic server may be of a help to catch an idea. I can
> >>> recommend you to learn transformation of basis in crystallography.
> >>>
> >>> Togo
> >>>
> >>> On Tue, Aug 22, 2017 at 4:04 PM, Jian ZHOU <zho...@gm...> wrote:
> >>> > Dear Prof. Togo,
> >>> >
> >>> > I have made a phonon calculation based on the conventional cell,
> >>> > which is of course larger than its primitive cell. I use the larger
> cell
> >>> > because it is more easier to eliminate the imaginary frequencies.
> >>> >
> >>> > I also can transfer back to the primitive cell and get the
> zone-center
> >>> > phonon frequencies. However, when I want to plot the band structure
> >>> > of the primitive cell, I am not quite sure about what is the unit of
> the
> >>> > high symmetry q-point? The q-point in the BAND tag is the one in the
> >>> > Brillouin Zone of the conventional cell OR the primitive cell?
> >>> >
> >>> > Thank you.
> >>> >
> >>> > Best wishes,
> >>> >
> >>> > Jian Zhou
> >>> >
> >>> >
> >>> > ------------------------------------------------------------
> ------------------
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> >>> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
> >>> >
> >>>
> >>>
> >>>
> >>> --
> >>> Atsushi Togo
> >>> Elements Strategy Initiative for Structural Materials, Kyoto university
> >>> E-mail: atz...@gm...
> >>>
> >>>
> >>> ------------------------------------------------------------
> ------------------
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> >>> engaging tech sites, Slashdot.org! http://sdm.link/slashdot
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> >>> Phonopy-users mailing list
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> >>
> >>
> >>
> >> ------------------------------------------------------------
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> >>
> >
> >
> >
> > --
> > Atsushi Togo
> > Elements Strategy Initiative for Structural Materials, Kyoto university
> > E-mail: atz...@gm...
>
>
>
> --
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
>
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