[QE-users] Calculating Dielectric Constant

[Lorenzo Paulatto]

Dear Elham,

the static dielectric constant is computed by the phonon (ph.x) code in 
non-metallic crystals, just by setting epsil=.true.

See for example, step 7 of example 1 therein (PHonon/examples/example01)


If you want the electronic or phononic contribution to the complex 
frequency-dependent dielectric matrix, it is another story. You can do 
the former with epsilon.x (PP/Doc/eps_man.pdf) and the latter with the 
"anharmonic" code package that I develop (https://anharmonic.github.io/) 
both calculations are way more complex and require a bit of studying. 
Other methods are also available.


hth


On 08/01/2024 21:19, Elham Rezaee wrote:
>
> Dear Quantum ESPRESSO Users,
>
>  I am currently working on a project that requires the calculation of 
> the dielectric constant of a material, and I would like to use Quantum 
> ESPRESSO for this purpose.
>
> I am reaching out to the community to ask for guidance on how to 
> perform these calculations within the Quantum ESPRESSO framework. If 
> any of you have experience with this or can point me towards relevant 
> resources or documentation, I would greatly appreciate it.
>
> Specifically, I am looking for:
>
>  1. Any tutorials or user guides that cover the calculation of
>     dielectric constants.
>     Tips on how to set up my input files for these calculations.
>     Any example input/output files that could aid my understanding.
>
> I am grateful for any assistance you can provide and am eager to 
> contribute back to the community with my findings.
>
> Thank you for your time and help.
>
> Best regards,
>
> Elham Rezaee, PhD student
> University of New Brunswick, Canada
>
>
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-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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