Exctionic wavefunction not written

[Ponnappa]

Dear Yambo Developers,
I am trying to plot the excitonic wavefunction in real space. The calculations are getting completed, and the xsf files are generated without writing the required information to plot.
I could get the results for monolayers; however, when I tried the same procedure for bilayers, I faced this issue.

I have followed the following steps to generate the input and process after the BSE calculation.

1)ypp -J "3jdir,jdir" -e w -F ypp_wf.in
2)ypp -J "3jdir,jdir" -F ypp_WF.in -C ypp_out_wf

I have attached the input file, xsf file and one log file.

Kindly let me know the issue, which I might be facing. Thank you in advance.

Regards,
Ponnappa K. P.

[Daniele Varsano]

Dear Ponnappa,
that's unusual and I can't spot anything wrong in your input file.
I assume you have added the keyword WRbsWF in your BSE input file.
Do you have any error in your report file?
Can you also post the report file of the BSE run?

As the three states are degenerate, either you can consider just one of them, or if you want to analyze them one by one you need to set Degen_Step= 0.0 eV

You can also try to consider a smaller number of cells, in case it is a problem of file lenght.

Best,
Daniele

[Ponnappa]

Dear Daniele,
I have included the keyword WRbsWF during diagonalization.
I cannot see any error in the report file. I am attaching the report file of unit cell (1X1X1) considering single state (where same issue exists) .

r-3jdir_excitons_wavefunction.txt

I am also attaching the BSE diagnolization report file.

r-3jdir_rim_cut_optics_dipoles_bss_bse_01.txt

Thank you for your quick response; I look forward to hearing from you again.

Regards,
Ponnappa K. P.