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

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

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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>>
>>
>>
>> ------------------------------------------------------------------------------
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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...