[Pw_forum] Supercell building

Julieta Braunstein julietabraunstein at gmail.com
Tue Nov 18 19:33:52 CET 2014


QE users,

I'm bothering you because I'm trying to do energy calculations (scf
calculations in principle) on a TiN(111)/HfO2/TiN(111) structure.  To do
this I need to build a supercell containing both materials (right?), but I
find a problem when describing the atomic positions of TiN(111) inside the
HfO2 cell, which has different symmetries.

Although I have been thinking and looking for the best possible solution
for this on my own, I would love to know what is the commonly used solution
for this type of problem. I haven't been able to find bibliography on the
subject (probably because I haven't been looking in the right places), so
if anyone can recommend me bibliography or give me a hint to help me look
for it, I would be infinitely grateful.

Thank you very much for reading this! Best,

Julieta Braunstein
Undergraduate physics student
University of Buenos Aires
Argentina
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