I would like to know whether the phonon eigenvectors written in PHONON.OUT are in Cartesian coordinates or in lattice coordinates.
Also, what are the polarization directions written in terms of? The x, y, z directions, or lattice vectors a, b, c directions?
Thanks in advance for any help!
Heather
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Followup:
The vectors are the eigenvectors of the scaled Dynamical matrix, and in Cartesian coordinates. The polarization directions are also in x, y, z directions.
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Dear all,
I would like to know whether the phonon eigenvectors written in PHONON.OUT are in Cartesian coordinates or in lattice coordinates.
Also, what are the polarization directions written in terms of? The x, y, z directions, or lattice vectors a, b, c directions?
Thanks in advance for any help!
Heather
Followup:
The vectors are the eigenvectors of the scaled Dynamical matrix, and in Cartesian coordinates. The polarization directions are also in x, y, z directions.
Hi Heather,
Sorry for the delay in replying.
The eigenvectors in PHONON.OUT are in Cartesian coordinates.
Regards,
Kay.
I've missed this post and asked the same question.
Consider this answer by Michael Fechner.
Best regards.
Andrew
Last edit: Deril 2024-02-08