[Pw_forum] Where are the eigenvector of phonon calculation?
plgong
plgong at theory.issp.ac.cn
Thu Dec 18 02:27:03 CET 2014
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
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