[QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure

MOSES NTSIFUL moses.ntsiful001 at stu.ucc.edu.gh
Tue Mar 19 18:30:26 CET 2024


I want to model Na-Ag2O using Quantum Espresso, therefore I seek assistance
in determining the atomic position of the metallic element, sodium(Na), at
the Tetrahedral Interstitial Site (TIS) within the bcc structure of Ag2O.
Could someone provide guidance on how to accurately position the element at
the TIS?
Thank you for your help.

Best regards,
Moses Ntsiful
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240319/c48d68fe/attachment.html>


More information about the users mailing list