[QE-users] Polarization calculation using nscf
Amar Singh
amarsingh122014 at rediffmail.com
Tue Jun 21 09:07:04 CEST 2022
Hi,
My NSCF calculation on BaTiO3 resulted in a polarization value in o/p file as "P = -0.2274527 (mod 0.5081493) C/m^2" along {001} direction.
How should I read this? Is the polarization 0.22 C/m^2? What is this number 0.508?
Thanks
Amar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220621/8b563901/attachment.html>
More information about the users
mailing list