The ABINIT Users Mailing List ( CLOSED )

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

On 06 Oct 2005, at 03:35, Sun ShaoRui wrote:

Dear all:

     Could phonons be calculated with PAW in abininit? Who have the 

experience?

     thank you!

                                                   yours Sun

Dear Sun ShaoRui,

Linear-response is not yet available with PAW (GW neither, nor the Berry phase,

or some of the utilities like AIM).

All "Ground-state" main abinit functionalities are available (to compute total energies,

forces, stresses, and related optimization of geometry or molecular dynamics).

I can tell you that linear response is high in the list of things to do for François Jollet,

Marc Torrent, and their team, the developers of PAW in ABINIT ! 

Well, if you are interested, join the coding effort :-) .

Xavier