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

[xiaochuan Ge]

Dear Yin,

Go down this file until you see something like:

   Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     omega(   1) =      -2.312626 [THz] =     -77.140906 [cm-1]
 ( -0.011802  0.000000 -0.026186  0.000000  0.140174  0.000000 )
 (  0.012060  0.000000 -0.043731  0.000000  0.139686  0.000000 )
 (  0.053284  0.000000 -0.004289  0.000000  0.016763  0.000000 )

There you get the displacement for each atom for each mode. I believe the
same information can also be found in the file "dynmat.mold".

Hope this helps.


===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================

On 29 October 2015 at 09:44, liyincumt at gmail.com <liyincumt at gmail.com>
wrote:

> 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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