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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
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/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
