Dear QE Community,
I hope this message finds you well. First and foremost, I want to express my
gratitude for the assistance and guidance you have provided in the QE
community, which has been immensely beneficial to me.
I have a long-standing question that I hope you can help me with. In phonon
calculations, we obtain vibration frequencies and eigenvectors from the
matdyn.out file. I am particularly interested in understanding how to interpret
the vibration modes. For example,
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freq ( 1) = -0.000001 [THz] = -0.000020 [cm-1] ( 0.010966
0.000000 -0.007875 0.000000 0.408025 0.000000 ) ( 0.010966
0.000000 -0.007875 0.000000 0.408025 0.000000 ) ( 0.010966
0.000000 -0.007875 0.000000 0.408025 0.000000 ) ( 0.010966
0.000000 -0.007875 0.000000 0.408025 0.000000 ) ( 0.010966
0.000000 -0.007875 0.000000 0.408025 0.000000 ) ( 0.010966
0.000000 -0.007875 0.000000 0.408025 0.000000 )
(0.010966, -0.007876, 0) represents the vibration displacement of the first
atom or the normalized coordinates? Are the units in atomic units? For
orthogonal cells, can these numbers be directly converted to atomic
displacements, but how to convert for non-orthogonal cells? How should the
imaginary part be understood? Thank you very much for your help.
zhouchao
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