The ABINIT Users Mailing List ( CLOSED )

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

Dear Clovis,

Clovis Darrigan wrote:
> Another problem is that an homogeneous electric field cannot be applied 
> in a triperiodic structure because of boudary conditions. 

This was the situation some time ago. But then, there have been
several important developments :

Nunes and Vanderbilt PRL 73, 712 (1994)
Nunes and Gonze PRB 63, 155197 (2001)
Souza, Iniguez and Vanderbilt PRL 89, 117602 (2003)
Umari, Pasquarello PRL 90, 027401 (2003)

Actually, this problem can be considered as solved,
see the theoretical discussion in section II of
Nunes and Gonze.
Thanks to Marek Veithen (on the basis of an earlier
implementation by Ivo Souza in ABINIT),
finite electric fields are available in ABINIT v4.3 .

Best regards,
Xavier