[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
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