[QE-developers] High entropy materials

[Zakaria Azdad]

Dear Developers,


I am recently starting to look at some of High Entropy Alloys. Browsing across several links, I understood that The coherent potential approximation (CPA) is a well-suited approach to such materials. Having already carried out similar calculations using VCA method, I wonder if some of you have an idea of how the CPA can be implemented in quantum espresso.  I am interested in the thermal properties and would like to try D3q code on these systems.


Your help is highly appreciable.


Best regards,


Zakaria Azdad-Möri
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20190618/cabf5e15/attachment.html>