if you look at the wikipedia page of Ag2O
https://en.wikipedia.org/wiki/Silver_oxide
you see that the structure is actually SC in the sense that Oxygens
occupy a BCC lattice while the Ag atoms form an FCC lattice.
in unit of alat the 6 atoms in of Ag2O should be in
ATOMIC_POSITIONS [alat]
O 0.25 0.25 0.25
O 0.75 0.75 0.75
Ag 0.00 0.00 0.00
Ag 0.50 0.50 0.00
Ag 0.00 0.50 0.50
Ag 0.50 0.00 0.50
I guess you want one of the 6 Silver terhahedra sites not occupied by
Oxygens
any site with two 0.25 and one 0.75 or two 0.75 and one 0.25 should
work. I think they are all equivalent
HTH
stefano
On 19/03/24 18:30, MOSES NTSIFUL wrote:
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
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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