Re: [Phonopy-users] Whether the eigenvector in the band.yaml is equal to the eα?

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

Hi,

> I have another question about the eigenvector and Dynamical matrix. In
your paper, entitled "First-principles Phonon Calculations with Phonopy and
Phono3py", there are two type definitions of dynamical matrix, named C-TYPE
and D-TYPE. I notice that the dynamical matrix in the Phonopy is C-TYPE. Am
I right?

Yes.

> In the review, entitled "Electron-phonon interactions from first
principles", the dynamical matrix is defined as D-type. If I want to use
the formula in this review, I should transform the eigenvector via the
equation (11) which is defined in your paper "First-principles Phonon
Calculations with Phonopy and Phono3py". Am I right?

This is not a Phonopy-related question. Additionally, the details are quite
complex. I'm concerned that if I start answering your question, it may lead
to more follow-up questions. Therefore, I prefer not to respond.

Togo


On Fri, Sep 6, 2024 at 5:42 PM jiangb--- via Phonopy-users <
pho...@li...> wrote:

> Hi, Prof.Atsushi Togo <https://samurai.nims.go.jp/profiles/togo_atsushi>,
>
>
> I have another question about the eigenvector and Dynamical matrix. In
> your paper, entitled "First-principles Phonon Calculations with Phonopy
> and Phono3py", there are two type definitions of dynamical matrix, named
> C-TYPE and D-TYPE. I notice that the dynamical matrix in the Phonopy is
> C-TYPE. Am I right?
>
>
> In the review, entitled "Electron-phonon interactions from first
> principles", the dynamical matrix is defined as D-type. If I want to use
> the formula in this review, I should transform the eigenvector via the
> equation (11) which is defined in your paper "First-principles Phonon
> Calculations with Phonopy and Phono3py". Am I right?
>
>
> Thank you,
>
>
> Professor.
>
>
>
> -----原始邮件-----
> *发件人:* "Atsushi Togo" <atz...@gm...>
> *发送时间:* 2024-09-05 19:58:54 (星期四)
> *收件人:* pho...@li...
> *主题:* Re: [Phonopy-users] Whether the eigenvector in the band.yaml is
> equal to the eα?
>
> Hi,
>
> Eigenvectors are computed using numpy eigh (
> https://numpy.org/doc/stable/reference/generated/numpy.linalg.eigh.html).
> Dynamical matrix is defined by
> https://phonopy.github.io/phonopy/formulation.html#dynamical-matrix .
> See also https://phonopy.github.io/phonopy/output-files.html#general
>
> Togo
>
> On Thu, Sep 5, 2024 at 6:07 PM jiangb--- via Phonopy-users <
> pho...@li...> wrote:
>
>> Dear Prof. Atsushi Togo
>> <https://samurai.nims.go.jp/profiles/togo_atsushi>,
>>
>>
>>
>> I am writing this email to ask for your help
>> <https://samurai.nims.go.jp/profiles/togo_atsushi>.
>>
>>
>>
>> I use the phonopy to calculate the phonon and its eigenvector. However, I
>> don't know whether the eigenvector in the band.yaml is equal to the eα (e
>> β) denoted in the Dynamical matrix part.  Some tutorials treat the eα as
>> the product of the eigenvector in the band.yaml and the 1/M1/2.  Which
>> one is right?
>>
>>
>>
>> And the axis of the eigenvector in the band.yaml confused me as well. The
>> eigenvector in the band.yaml is along the xyz axis or along the a,b,c axis?
>>
>>
>> Jiang
>> _______________________________________________
>> Phonopy-users mailing list
>> Pho...@li...
>> https://lists.sourceforge.net/lists/listinfo/phonopy-users
>>
>
>
> --
> Atsushi Togo
>
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> Pho...@li...
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>


-- 
Atsushi Togo