[QE-users] ELF calculation using USPP in QE 7.1 - reg

[pboulet]

Hello,

Perhaps this website can be helpful for your purpose:
https://www.lct.jussieu.fr/pagesperso/contrera/zcam2022/Chembondlab-ZCAM2021.pdf

It is difficult to say if your result is right or not without more information (input data). Maybe you have the impression that the picture is “not good” because your grid is too coarse, or you have cut the ELF into a “uninteresting” plane. 

In my opinion, the main question you have to ask yourself is: can I interpret this figure?

Hope this help,
Best regards,

> Le 18 août 2024 à 05:40, Nithish Sriram MKU-SCHOLAR <fos10293 at mkuniversity.org> a écrit :
> 
>  Ce mail provient de l'extérieur, restons vigilants
> 
> Dear users
> 
> I am running ELF in QE. I came across several posts saying ELF in QE is not fully implemented. I ran calculations and got results for a system. I am attaching the plot with this mail. Can someone check whether it is reasonable to use this for publication? 
> I think no. What should I do in this case?
> 
> Can someone help me calculate the ELF using quantum espresso.. 
> 
> Thank you
> 
> K. Nithish Sriram
> Madurai Kamaraj University
> Madurai
> India
> <ELF.png>_______________________________________________
> 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

Pascal Boulet
—
Full Professor (PR1) in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240818/769076ab/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1821 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240818/769076ab/attachment.p7s>