I would guess that you calculate the static dielectric constant at the
temperature-dependent volume (experimental, or quasi-harmonic) and you
are 90% of the way there. Do you have a specific reason to believe that
it would be proportional to the RMS ?
Btw, the code d3_r2q.x included with the "anharmonic" package can
compute the RMS from an inexpensive phonon calculation, maybe have a
look at it before doing a large supercell MD.
https://anharmonic.github.io/thermal2/#d3_r2qx-code
cheers
On 10/01/2024 19:35, Md. Jahid Hasan Sagor wrote:
Actually, I have to calculate Dielectric constant for GaAs for
different temperatures (not 0 k). To do that, I need to extract atomic
positions for different RMS using CPMD. If anyone know someone/ or
give some guidelines, it would be great help for me.
Thank you.
On Tue, Jan 9, 2024, 2:09 PM Md. Jahid Hasan Sagor
<md.sa...@maine.edu> wrote:
Dear QE community,
I want to calculate the mean square displacement of GaAs using
CPMD. From the mean square displacement, I want to extract the
configuration of atoms (e.g atomic position of Ga and As). Could
anyone please give me some guidelines on how I can perform it?
Should I use only the cp.x package or by other means? Your time
and suggestions would be a great help for me.
Best Regards
Md Jahid Hasan
PhD Student, Mechanical Engineering
University of Maine
_______________________________________________
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
