Sorting the excitons at finite momentum q

[YChen]

Dear Developers,
Recently, I used Yambo version 5.0 to calculate the excitons at finite momentum q, but I failed to sort the excitons for the q-index = 2 when I typed

ypp -e s 2 -J BSE

The files I obtained are 'o-BSE.exc_qpt1_E_sorted' and 'o-BSE.exc_qpt1_I_sorted', which report the energies of the excitons for the q-index=1 and their Dipole Oscillator Strengths. I tried to sort the excitons for the other q points, the same problem occurred. Could you please help me?

Thank you very much!

With best regards,
Ying Chen

[Daniele Varsano]

Dear Ying Chen,
can you post the report file of the BSE calculation?
You can attach in the post by renaming it with an allowed suffix, e.g. .txt

Best,
Daniele

[YChen]

Dear Daniele,
I have attached the output, report, and log files here.
Thank you very much!

With best regards,
Ying Chen

[Daniele Varsano]

Dear Ying Chen,
I've seen your file, all seems ok. It seems ypp always reads the iq=1 database, let me check and I will come to you soon.
Best,
Daniele

[Daniele Varsano]

Dear Ying Chen,
the problem is probably due to the fact you are using the 5.0.0 release.
Please update to the 5.0.1. If the problem persists please report here.

Many thanks,

Daniele

[Daniele Varsano]

Dear Ying Chen,
pleas note also that the syntax has changed:

Code: Select all

ypp -excitons s -BSiq 2

or

Code: Select all

ypp -e s -b 2

Best,
Daniele

[YChen]

Dear Daniele,
By typing the changed syntax, I have succeeded in sorting the excitons at finite momentum q.
Thank you very much!

With best regards,
Ying Chen