Strange exciton wave function

[WEIW]

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.

[Daniele Varsano]

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:

Code: Select all

% Hole
 55.700000 | 31.500000 | 22.400000 |        # [cc] Hole position in unit cell (positive)
%

the hole has to be placed in the unit cell, next ypp will displace it accordingly to unit cell repetition you indicate.

Best,

Daniele

[WEIW]

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.

[Daniele Varsano]

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