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[asila <asila101@gmail.com>]

dear PMA,

  It's a way, thank you very much!

best regards

asila
 

2007/4/2, Anglade Pierre-Matthieu <anglade@gmail.com>:

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