Yambo Community Forum

Dear all,
Hello,
I am trying to use ypp to interpolate the exciton band dispersion across the full Brillouin zone (FBZ), following the instructions provided (https://wiki.yambo-code.eu/wiki/index.p ... e_excitons).
After running the calculation, an o-*.excitons_interpolated_IBZ file was generated. However, as the filename suggests, it only contains the band structure within the irreducible Brillouin zone (IBZ).
Is there a way to make ypp output the interpolated exciton bands for the entire Brillouin zone?
I have attached my ypp input file for your reference.
Thank you.

Dear Kexin Zhou,

We are working on the yambopy postprocessing tool in order to make available the possibility of interpolating the exciton dispersion and plotting it on any direction in the full BZ.

In the meantime, what I can suggest is to manually expand the qpoints from the IBZ to the BZ (you can do this applying the crystal symmetries, see an example here using yambopy: https://wiki.yambo-code.eu/wiki/index.p ... _in_IBZ/BZ) and then, since the energies are invariant under q-rotation, E_a(q) = E_a(Rq), simply create an array of the energies in the full BZ to match the rotated points.

Best,
Fulvio