[Pw_forum] Where can I find the displacement vector for each atom in dynamic matrix file?

[liyincumt at gmail.com]

Dear all,

I am a beginner in Quantum Espresso. After phonon calculation, I am trying to find the displacement vector for each atom in the dynamic matrix file. I found that for every vibrational mode, there are 3*6 array of data for describing atoms. What do these number mean? Is there any displacement vector inside those numbers?

Thanks a lot for your kind help!

Part of my dynamic matrix file:

    Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000   0.000000000 ) 

    1    1
  1.07466683  0.00000000   -0.16730182  0.00000000   -0.04926243  0.00000000
 -0.16730182  0.00000000    1.10179265  0.00000000   -0.05542029  0.00000000
 -0.04926243  0.00000000   -0.05542029  0.00000000    1.20700817  0.00000000
    1    2
 -0.37755139  0.00000000    0.17915431  0.00000000   -0.20095726  0.00000000
  0.17868283  0.00000000   -0.23320405  0.00000000    0.13215058  0.00000000
 -0.20230280  0.00000000    0.13321771  0.00000000   -0.26289563  0.00000000


Best Regards,
Yin


Dr. Yin Li 
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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