[QE-users] Polarization calculation using nscf

[Paolo Giannozzi]

The polarization in a crystal is defined modulo a quantity (eR/Omega) 
whose value is 0.5081493 C/m^2 in this case. See e.g. Eq.20 in
https://www.physics.rutgers.edu/~dhv/pubs/local_preprint/dv_fchap.pdf

Paolo

On 21/06/2022 09:07, Amar Singh via users wrote:
> 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
> 
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222