forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

[abinit-forum] Berry phase in defect systems

From: Manuel Pérez Jigato <Manuel.PerezJigato@fys.kuleuven.be>
To: forum@abinit.org
Subject: [abinit-forum] Berry phase in defect systems
Date: Fri, 19 Sep 2008 14:23:26 +0200

Dear all

is there much known about polarisation of defect systems using Berry phase?
-defects on ferroelectrics-

do you have to worry about supercell size convergence/divergence?
are there similar diveregence problems to what happens with the total energy, mainly for charged systems?

thanks

Manuel Perez Jigato
KU Leuven

Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm

[abinit-forum] Berry phase in defect systems, Manuel Pérez Jigato, 09/19/2008