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

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

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