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a question about phonon dispersion on gamma point


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  • From: asila101@gmail.com
  • To: forum@abinit.org
  • Subject: a question about phonon dispersion on gamma point
  • Date: Wed, 28 Mar 2007 07:52:53 +0200

dear abinit users,

I'm caculating the phonon structure on gamma point of PbTiO3, and get the
results after running anaddb program. My question is that:
Which unit does the displace vector use, fractional or Bohr?
The following is the result it produce:

Eigendisplacements
(will be given, for each mode : in cartesian coordinates
for each atom the real part of the displacement vector,
then the imaginary part of the displacement vector)
Mode number 4 Energy 3.245758E-04
; 1 8.54507677E-04 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 2 -1.01832070E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 3 -2.92325135E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 4 -2.86367260E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
; 5 -2.23204202E-03 0.00000000E+00 0.00000000E+00
; 0.00000000E+00 0.00000000E+00 0.00000000E+00


Thanks a lot!


yours, asila



  • a question about phonon dispersion on gamma point, asila101, 03/28/2007

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