The ABINIT Users Mailing List ( CLOSED )

[Fred Nastos <nastos@physics.utoronto.ca>]

Dear Professor Gonze,

I saw this email below, and I thought I'd ask the obvious question:
Do you know if anyone has plans to implement Wannier functions
in ABINIT?

I am involved in a project implementing the Marzari-Vanderbilt
scheme to find Wannier Functions.  We are starting with a LCAO
explicit orbital scheme (i.e. Gaussians), to see if we can gain
any insight, but eventually plan to implement the scheme with
a PP code, or maybe even LAPW (LAPW may introduce new
difficulties), before we publish anything.

I don't want to promise anything, but if you know that no one else
has plans to implement Wannier functions in the ABINIT code, I
will try to keep the code we are working on as modular as
possible, so that we can try to have it work smoothly with ABINIT.

Regards,

Fred

On August 7, 2004 06:22 am, Xavier Gonze wrote:
> rabrol@us.ibm.com wrote:
> > Hi All,
> > Does Abinit include any routines to calculate Wannier functions?
> > I am doing a band structure calculation for a molecular crystal
> > and want to get Wannier functions for the crystal.
> > Thanks,
> > Ravi
>
> Dear Ravi,
>
> Unfortunately, not. There were discussion with Nicola Marzari,
> two years ago, to interface his code with ABINIT, but nobody
> started the work.
>
> Xavier