I am studying doping in 0D and 2D perovskites which present tilted octahedra. It is important for me to analyze the contributions in the PDOS in terms of $e_g$ and $t_{2g}$ levels for d orbital in the transition metal. However, since the octahedra is tilted, Quantum Espresso doesn't give me the appropriate projections, except if I rotate the Bravais lattice so that the axis match and rerun everything as suggested in this QE list-serv discussion from 2015:

You can see the PDOS figures attached:

PDOS (top) original lattice (bottom) rotated lattice to match octahedra orientation

This works, but it is awful to redo all scf, nscf and postprocessing for my calculations with the tilted axis.

Does anybody know of a code that I can use to obtain the appropriate projections for this atom in my structure? I couldn't find anything up to now, I even tried to obtain a rule to map the projections with spherical harmonics rotation but it was far from trivial.

  • $\begingroup$ +1. How did this go? Have you found an answer now? It would be nice to get this out of the unanswered queue since it's been there for more than 11 months now! Please update us! $\endgroup$ Sep 7, 2022 at 13:44
  • $\begingroup$ I did it the hard way and made the calculations over again with tilted axis. I found out that a package named Lobster seems to be able to solve this problem, but my input wasn't fit for it . $\endgroup$ Sep 9, 2022 at 16:20
  • $\begingroup$ That seems like good news! Do you think you can write an answer here about how the problem eventually got solved by Lobster? It would be helpful for future users, and would also help us clean up our unanswered queue! I've listed this question here now that it seems to have been "solved". $\endgroup$ Sep 9, 2022 at 20:33
  • $\begingroup$ Do you think you can write an answer to your own question now? If not, likely the question will get closed in order to prioritize users who are still looking for an answer to their questions. $\endgroup$ Jan 31, 2023 at 20:59