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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