Dear All, to teach myself the internal structure of QE, I wrote a simple tool to unfold supercell band structures. It's certainly full of bugs, but it seems to be working for the very simple cases that I tested (ferromagnetic simple cubic iron, BaTiO3, orthorhombic LaFeAsO).
If anyone wants to give it a try (or maybe improve it?) you can find the sources, a few instructions and an example here: https://www.gitorious.org/unfold-x I would be glad to receive feedback! Best regards, Pietro Bonfa' ps: the code should be able to handle ultrasoft pseudos. ps2: I tried to implement a parallel version from scratch but I got lost almost immediately. Just serial execution at the moment. -- Pietro Bonfa' - PhD student Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy
