Yambo Community Forum

Dear all

Here is the firs lines of o.exc_I_sorted file

# E [ev] Strength Index W [meV]
#
-3.937 1.000 273.0 0.4071E-1
3.937 0.9982 2725. 0.4046E-1
4.284 0.3588 2797. 0.1133E-1
-4.284 0.3584 353.0 0.1137E-1
-5.135 0.3211 807.0 0.2273E-2
.
.
.

I run ypp -e a for states 273 and 2725, and expected to find the same
results for them (only replace Band_V and Band_C columns),
but the file o.exc_weights_at_273 and o.exc_weights_at_2725 are not similar at all

The state 2725 comes from transition between 21--> 24
while state 273 comes from transition between 29 --> 17

Would you please explain this difference for me?

With best regards,
Zara
Tehran University

Dear Zara,
I've no idea on what is going on,
can you provide much details, e.g. the output of the ypp run (ypp -a).

Best,

Daniele

Dear Daniele,
Thank you very much for your reply.
I attached the results of running ypp -e a
Best regards,
Zara
Tehran university

Ok,
it looks something went wrong, either in the indexing of the exciton or in the composition evaluation of the negative energy excitations.
We will need to reproduce the problem. In order to do that I ask you:
1) to reduce the convergence parameters in order to have a fast and handble calculations, and verify that the problem persists
2) post the scf/nscf/pseudo files together with the yambo input.

Many thanks,

Daniele