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

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

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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>
>
> --
> Atsushi Togo
> Elements Strategy Initiative for Structural Materials, Kyoto university
> E-mail: atz...@gm...
>
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