About the units used in PHONON.OUT

 

HeatherC - 2020-01-27

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

 

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  HeatherC - 2020-02-05

  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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  J. K. Dewhurst - 2020-03-19

  Hi Heather,

  Sorry for the delay in replying.

  The eigenvectors in PHONON.OUT are in Cartesian coordinates.

  Regards,
  Kay.

   

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Andrew Shyichuk - 2020-04-25

I've missed this post and asked the same question.

Consider this answer by Michael Fechner.

Best regards.
Andrew

 

 https://sourceforge.net/p/elk/discussion/897820/thread/188bcd1839/