The ABINIT Users Mailing List ( CLOSED )

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

On 19 Jun 2006, at 12:05, javier.torres@unito.it wrote:

> Dear Abinit users...
>
> Someone knows if it is possible to define the magnitude of the  
> atomic displacement in a phonon calculation???

No, this is not needed.
ABINIT does not use the frozen-phonon formalism, but linear-response,  
in which there is no notion
of the magnitude of the atomic displacement : the calculation  
addresses directly the computation
of the second-derivative of the total energy ... Linear-response is  
more direct than frozen-phonon.
Please read the relevant litterature, e.g. those that you will find  
under the heading
"Response function computation" in the page
http://www.abinit.org/Infos_v5.1/users/bibliography.html

Xavier