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Re: [abinit-forum] a question about phonon dispersion on gamma point

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] a question about phonon dispersion on gamma point
Date: Mon, 2 Apr 2007 10:57:29 +0200
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Hi,
I think displacements are given in atomic units. Anyway, just change
you lattice parrameter if you'd like to check this.
regards
PMA

On 3/28/07, asila101@gmail.com <asila101@gmail.com> wrote:

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

--
Pierre-Matthieu Anglade

Re: [abinit-forum] a question about phonon dispersion on gamma point, Anglade Pierre-Matthieu, 04/02/2007
- Re: [abinit-forum] a question about phonon dispersion on gamma point, asila, 04/02/2007
  - Re: [abinit-forum] a question about phonon dispersion on gamma point, Konstantin Rushchanskii, 04/02/2007