[QE-users] Polarization calculation using nscf

[Paolo Giannozzi]

"Eq.30", actually

On 21/06/2022 09:42, Paolo Giannozzi wrote:
> 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
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