5
$\begingroup$

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.

$\endgroup$

0

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.