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

[xiaochuan Ge]

If I remember correctly, *.dyn is generated by ph.x, and dynmat.mold is
generated by a post process run of dynmat.x, where a correct is posed upon
the ph.x result. Therefore it is expected that you have some slight
difference between the infomation in *.dyn and dynmat.mold.

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

On 29 October 2015 at 10:53, liyincumt at gmail.com <liyincumt at gmail.com>
wrote:

> Dear Xiaochuan,
>
> Thank you very much for your kind help!
>
> Yes. I could find the information in dynmat.mold file as well. But the
> values in dynamic matrix file and dynamt.mold are different. Is this
> discrepancy caused by the different units employed by these two files? What
> is the unit of displacement unit in dynamic matrix file?Hartree/Angstrom?
>
>
> Does  "0.000000" which is nearby each displacement value mean this atom in
> this direction is not constrained?
>
>    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 )
>
>
>
> 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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