[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 Apr 2 01:38:49 CEST 2024
Dear All,
My first concern is, how are atomic positions of crystal structures
generated? I also 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/20240401/2846f86d/attachment.html>
More information about the users
mailing list