[QE-users] Can epsilon.x compute off-diagonal dielectric tensor elements?
Lorenzo Paulatto
lorenzo.paulatto at cnrs.fr
Mon Nov 10 20:26:57 CET 2025
> From what I’ve seen, the code only prints the diagonal components
> (ε_xx, ε_yy, ε_zz) in the output.
>
From the manual:
offdiag: calculation of diagonal and off-diagonal
components of dielectric tensor. In addition to
the standard output the code produces one file
for each component of the dielectric tensor (i.e.
epsxy.dat), each file contains real and imaginary
part of the tensor component.
> I was wondering whether there is any option or input flag that allows
> calculation of the off-diagonal terms, or if |epsilon.x| is limited to
> the diagonal components only.
>
>
> Best regards
>
> Md Jahid Hasan
>
> PhD student, Mechanical Engg., University of Maine
>
>
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--
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
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