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

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

Hi,

Thank you for your comment, though I'm afraid I may not fully understand
your point. I appreciate your input, but I hope you understand that I am
not interested in continuing this discussion.

Togo

On Thu, Sep 5, 2024 at 10:19 PM Zhishuo Huang <zhi...@gm...>
wrote:

> Dear Jiang,
>
> I can make a commit about the eigenvectors.
>
> The dynamic matrix in your email is define with the mass-weighted
> coordinates, which is for the convenience of the derivation.
> The diagonalization of these dynamic matrice gives the phonon frequencies,
> of which the eigenvector should be mass weighted.
> In phonopy, the yaml file contains mass-weighted one, which is the product
> of 1/M1/2 and the polarization vector (real displacement the atoms
> moves).
>
> You can check the orthonormal of these eigenvectors at each q (or for one
> supercell in phonopy).
> Mass-weighted eigenvectors should be orthonormal, while for the
> polarization vectors (non-mass-weighted), they are not orthogonal to each
> other.
>
> Hope it is clear.
>
> Best regards
> Zhishuo Huang
>
> ------------------------------
> *From:* jiangb--- via Phonopy-users <pho...@li...>
> *Sent:* 05 September 2024 16:54
> *To:* pho...@li... <
> pho...@li...>
> *Cc:* ji...@ma... <ji...@ma...>
> *Subject:* [Phonopy-users] Whether the eigenvector in the band.yaml is
> equal to the eα?
>
>
> 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 (eβ)
> denoted as below .  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
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-- 
Atsushi Togo