[Pw_forum] Where are the eigenvector of phonon calculation?

[plgong]

Dear wang,
you can find the vibration modes in *.dyn files, and it shows the displacement (complex number) at a certain frequency. Then you
can use dynmat.x commond to get *axsf to show its movement.

by plgong
HeFei, ISSP, CAS

在2014-12-18 00:13:53，plgongplgong at theory.issp.ac.cn写道：

Hi everyone,


I did a phonon calculation and get the frequecies of different modes, however, I am not sure where to find the eigenvectors of these frequencies? I saw a file named data-file in the outdir which has the following contents and I don't know if DISPLACEMENT_PATTERN contains the eigenvectors of the vibrational modes? (q=0 for this case):

<?xml version="1.0"?>
<?iotk version="1.2.0"?>
<?iotk file_version="1.0"?>
<?iotk binary="F"?>
<?iotk qe_syntax="F"?>
<Root>
  <TENSOR_INFO>
    <STOPPED_IN type="character" size="1" len="10">
dynmatrix.
    </STOPPED_IN>
    <RECOVER_CODE type="integer" size="1">
        30
    </RECOVER_CODE>
    <QPOINT_NUMBER type="integer" size="1">
         1
    </QPOINT_NUMBER>
    <QPOINT_GROUP_RANK type="integer" size="1">
        12
    </QPOINT_GROUP_RANK>
    <NUMBER_IRR_REP type="integer" size="1">
         4
    </NUMBER_IRR_REP>
    <NUMBER_OF_PERTURBATIONS type="integer" size="1">
         2
    </NUMBER_OF_PERTURBATIONS>
    <SYMMETRY_TYPE type="character" size="1" len="15">
E'            
    </SYMMETRY_TYPE>
    <DISPLACEMENT_PATTERN type="complex" size="6">
-9.999998516900670E-001,-0.000000000000000E+000
 5.446281707139344E-004, 0.000000000000000E+000
-1.415585956251649E-017,-0.000000000000000E+000
-0.000000000000000E+000, 0.000000000000000E+000
-0.000000000000000E+000, 0.000000000000000E+000
-0.000000000000000E+000, 0.000000000000000E+000
    </DISPLACEMENT_PATTERN>
    <DISPLACEMENT_PATTERN type="complex" size="6">
-5.446281707138789E-004,-0.000000000000000E+000
-9.999998516900669E-001,-0.000000000000000E+000
-1.363633827524650E-017,-0.000000000000000E+000
 0.000000000000000E+000,-0.000000000000000E+000
 0.000000000000000E+000,-0.000000000000000E+000
 0.000000000000000E+000,-0.000000000000000E+000
    </DISPLACEMENT_PATTERN>
    <NUMBER_OF_PERTURBATIONS type="integer" size="1">
         2
    </NUMBER_OF_PERTURBATIONS>
    <SYMMETRY_TYPE type="character" size="1" len="15">
E'           
......
.....



Thank you for any response.


Jing Wang

Dept. of Physics,

Georgia Tech, GA, USA



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141218/c1be6c40/attachment.html>