The ABINIT Users Mailing List ( CLOSED )

[Dan Ricinschi <ricinski@semi.ee.es.osaka-u.ac.jp>]

Dear Yu Chol Jun,

Yes, I think that you have now figured out how to convert the output 
of abinit into meaningful numbers.

By looking at your latest Berry phase results, I think that for BS 
you have indeed calculated a spontaneous polarization of about 1.2 
C/m2. As Okuno san has said, you need to adjust for the discontinuity 
due to the folding of the phase between -1 and 1. Fundamentals of the 
Berry phase aside, you could also think of it simply as having a 0.4 
variation when the phase is negative and a 0.8 variation when the 
phase becomes positive. Total is therefore about 120 microCoulomb/cm2 for BS.

Good continuation!

Dan Ricinschi