[Pw_forum] a question about example06

[Eric Abel]

Hi Ezad,

The eigendisplacements for example 6 are in the generated file matdyn.modes. 
  Note, the values printed in the *.modes or dyn files are 
eigendisplacements which are the eigenvectors |vi>/sqrt(Mi)
for atom i.  If you want more, there have been several threads on this 
topic.  Just search the archive for "atomic displacements".  I have done 
this calculation for a six atom system as well and the output (in the .modes 
file) looks like:

q =       0.0000      0.0000      0.0000
**************************************************************************
     omega( 1) =       0.000000 [THz] =      -0.000008 [cm-1]
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
(  0.054902   0.000000    -0.001462   0.000000    -0.404537   0.000000   )
     omega( 2) =       0.000000 [THz] =      -0.000003 [cm-1]
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )
(  0.356349   0.000000    -0.193067   0.000000     0.049060   0.000000   )

good luck.

Eric

>From: "Ezad Shojaee" <ezadshojaee at hotmail.com>
>Reply-To: pw_forum at pwscf.org
>To: Pw_forum at pwscf.org
>Subject: [Pw_forum] a question about example06
>Date: Sun, 02 Jul 2006 14:04:38 +0000
>
>hi
>in the example06, it is calculating the phonon frequencies for "AlAs" and 
>it seems that it has not specified the displacements of atoms (why?)what 
>should i do for a 6-atom-based case?
>
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