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

[Atsushi T. <atz...@gm...>]

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...