The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 26 Apr 2007, at 18:24, Gao Tao wrote:

> Dear abinitors,
>
>  I have a difficult about phonon spectra.I can  obtain phonon  
> spectra easily, however, I don't know how to draw phonon density of  
> state and the partial phonon density of state.(The version  I have  
> used is 4.6.5).
>
> Would you like to tell me how to derivate the phonon density  and  
> the partial phonon density of state from phonon spectra?

The output of the phonon DOS is not very convenient. You can find it  
when computing the
thermodynamic properties, output in the log file of ANADDB ...
To see phonon DOS produced with ABINIT, see Fig 1 of
Phys. Rev. B51, 8610 (1995).

For partial phonon density of states, you will have to hack the  
routine that compute the Debye-Waller
factor, thm9.F90 . The reference, with the implemented formulas is  
the same as mentioned above.

Best,
Xavier