Hi Ticu:
Remove from your benzene.ifc.fdf file the line:
Intensities true
and run again.
This line was not included in the fdf files provided by the exercise.
It is responsible for writing extra lines in the benzene.vectors file
that are not properly digested by vib2xsf.
Hope this helps,
Javier
> Hi Everybody,
>
> I performed calculations using siesta-trunk-462
>
> siesta < benzene.ifc.fdf > benzene.ifc.out
>
> vibrator < benzene.ifc.fdf > benzene.vibra.out
>
> to visualize phonon modes following the example at
>
> http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Vibrationalproperties/Vibrational.html
>
> The resulting files benzene.FC, benzene.vectors, benzene.XV, benzene.ifc.out,
> benzene.bands, benzene.vibra.out are in the attached tarball. Ignoring minor
> arithmetic differences, they agree with the results at
>
> http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Vibrationalproperties/Benzene/Visualization_phonons.pdf
>
> The problem I have is to visualize the modes. Executing
>
> vib2xsf < vib2xsf.dat
>
> yields:
>
> "Specify SystemLabel (or 'siesta' if none): dstmin= 1.1063746327275770
> Now define the grid cell for your XCrysDen plot.
> Note that it can be arbitrarily chosen with respect to the Siesta simulation
> cell, and it needs not to be orthogonal. We'll define it by the origin point
> and three spanning vectors. They can be given in Bohr or Ang.
> Would you use Bohr (B) or Ang (A) ? Enter origin point in Bohr : Enter 1st
> spanning vector in Bohr : Enter 2nd spanning vector in Bohr : Enter 3rd
> spanning vector in Bohr : Specify SystemLabel of vibrator calculation (or
> 'siesta' if none): select first and last modes (out of 36 ) for analysis.
> A separate XSF/AXSF file will be created for each mode.
> First mode : Last mode : Error reading real part of eigenvector
> 1 iat= 1"
>
> ... presumably a format error.
>
> Many thanks for your kind help!
>
> ti-cu cubot
>
> <bz.tar>
