Hello All,
I am trying to simulate a material of a certain thickness onto which a
thin film is applied. Please explain how to 1) modify the supercell. I am
trying to use the Modify option in XCrysDen, but the option is not working.
QE requires the coordinates for all the atoms in the supercell, but I don't
know how to determine them. Any advice?
2) How do I determine the coordinates for the atoms of the thin film if I
do not know where they attach to the first material?
Thanks,
Stephen
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