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

[liyincumt at gmail.com]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151029/eede4d5a/attachment.html>