The ABINIT Users Mailing List ( CLOSED )

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

Dear Amancherla Sundar,

Amancherla, Sundar (Research) wrote:
> I have a question on the response calculations of Ferro-Electric oxides
> in a homogeneous electric field -
>
> - The tutorial example describes how to calculate the phonon modes in a
> perturbation using an electric field. I would like to calculate the
> atomic displacements as a result of the application of the electric
> field, i.e. the resultant structure in addition to the phonons.

The ability to deal with geometry optimizations in finite electric field
will be available in ABINITv4.3, thanks to Marek Veithen.
Wait still some time, it is coming ...

Xavier Gonze