Yambo Community Forum

Dear Daniele,
I drew the exciton wave function corresponding to the first absorption peak of the In2Se3 single layer, and found that its shape is very strange, and I cannot explain this phenomenon. Can you help me explain this distribution？Or is there something wrong with my results ？The relevant input files and results are attached below.


Best wishes,
Liu.

Dear Liu,
from the files you post I cannot see how the unit cell looks like (this is reported in the report file), anyway please note: the hole has to be placed in the unit cell, next ypp will displace it accordingly to unit cell repetition you indicate.

Best,

Daniele

Dear Daniele,
I set the hole coordinate to the value in the unit cell as you said, but the wave function obtained is almost the same as before.
I think the wave function distribution may be correct, but I don’t know how to explain it.

Best,
Liu.

Dear Liu,

You may have a look at the most relevant transitions (electron-hole pairs) of that exciton looking at their weights and then plot the valence and conduction KS orbitals.
Best,
Daniele