The ABINIT Users Mailing List ( CLOSED )

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

Dear Patrick Hillyard,

On 02 Apr 2007, at 19:06, Patrick B. Hillyard wrote:

> Dear Abinit users,
>
> I am interested in calculating a projected phonon Density of  
> States.  In the Reponse Function, the capability exists to  
> calculate both the total phonon DOS and also phonon dispersion  
> curves.  I am interested in taking the phonon DOS (integrated over  
> a fine mesh in the BZ) and projecting the displacement vectors onto  
> a given reciprocal lattice vector.  Is this possible?

Well, this is indeed possible, but I am afraid that you will have to  
hack some subroutine
of the ANADDB code, likely thm9.F90 , where the phonon DOS is  
computed ...

Good luck,
Xavier