[Pw_forum] Unfolding supercell band structure

[Pietro Bonfa']

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