[QE-users] The phonon mode eigenvector produced by matdyn.x

[Chiara Cignarella]

Dear Dr. Elie Moujaes,

No, it should be the first column real part of x, second column real part of x, third and fourth real and imaginary part of y, and so on..

Best regards
Chiara Cignarella
PhD THEOS-EPFL
 Switzerland

On 25 Jan 2024, at 15:33, Elio Physics <elio-physics at live.com> wrote:


Dear all,

I have a naive question (only to make sure) regarding the format of the phonon eigenvector at a certain point q, produced in the .eig or (matdyn.modes) file(s).

Let us take a phonon wave vector:

q = (    0.000000041  -0.288465197   0.000000000 )

 **************************************************************************
     freq (    1) =       2.149626 [THz] =      71.703791 [cm-1]
 ( -0.000000  0.000000 -0.000000  0.000000 -0.010327  0.000000 )
 ( -0.000000  0.000000  0.000000  0.000000 -0.554305  0.000000 )
 ( -0.000000  0.000000 -0.257860  0.000000  0.210723  0.000000 )
 ( -0.000000  0.000000 -0.213878  0.000000 -0.435522  0.000000 )
 (  0.000000  0.000000  0.257860  0.000000  0.210723  0.000000 )
 (  0.000000  0.000000  0.213878  0.000000 -0.435522  0.000000 )

Does the 1st column represent the real part of the displacement vector along the x direction, the 4th column is its imaginary part, the 2nd column is the real part of the y component, and the 5th column is its imaginary part, and so on?

Thanks

Dr. Elie Moujaes
Fedearl University of Rondonia
Brazil

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