The ABINIT Users Mailing List ( CLOSED )

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

Dear Teck Leong,

yuppyjer@yahoo.com wrote:
> Hi,
>
> May I know if any of you had tried calculation of polarisation via 
> Berry's phase, say on generic materials such as BaTiO3 or PbTiO3? If 
> yes, 
> may I know which set of pseudopotentials are more appropriate for 
> Berry's phase calculations.

I think that the different people who implemented the Berry phase
(Na Sai and Marek Veithen) did extensive tests, on several materials,
including perovskites and LiNbO3. The ABINIT automatic tests related to Berry 
phases,
that are in the ~ABINIT/Test_v3 directory of ABINIT (see test cases
3-5) only deal with GaAs and Si. However, many studies have dealt with
BaTiO3 and LiNbO3. You might see this by looking in the ABINIT bibliographical
database http://www.abinit.org/cgi-bin/biblio_abinit.pl .

As concern pseudopotentials, you might use the LDA ones, from the table of
extended norm-conserving pseudopotentials
http://www.abinit.org/ABINIT/Psps/LDA_EX/lda.html

Farewell,
Xavier Gonze