[QE-users] Elastic Constant with PWSCF in Quantum Espresso

[Giovanni Cantele]

Please add name and affiliation to your messages.

For "how to do something" the best practice is to look for tutorials.

You could google, for example "quantum espresso calculate elastic
constants" and find, among the (very many) tutorials,
https://courses.grainger.illinois.edu/mse404ela/sp2018/Project2-DFT.pdf

Alternatively, I would try to find an "how to do" in the quantum espresso
web page, in the section dedicated to tutorials:
https://www.quantum-espresso.org/tutorials/

You could makemexperience with the provided examples and then try on your
own systems, eventually posting possible
problems you encounter while doing your calculations.
Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno sab 29 mar 2025 alle ore 15:03 Jonathan Konyi Kakulu <
Konyi.Kakulu at unilu.ac.cd> ha scritto:

> I have get bulk modulus with ev.x . I want to know how to calculate the
> C11, C12 and the C44 constant with PWSCF
>
> Get Outlook for Android <https://aka.ms/AAb9ysg>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250329/6e0e3f23/attachment.html>