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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