questions about the results of BSE calculations?

[pyadav]

Dear team Yambo,

Can someone please comment on the following two points?

1. How can I convert the RL numbers (wavevectors for energy ) into Rydberg. Any formula or any rough estimation method?
2. The dipole socillator strength reported in file 'o.exc_qpt1_E_sorted' is absolute or relative to the largest dipole oscillator strength?

Thank you,
Pushpendra

[Daniele Varsano]

Dear Pushendra,

1) the relation is Number of RL such that G^2/2 < Ecut. I do not have a rough estimation. Anyway, when you assign an energy cutoff you have the number of RL in the report. Please note that instead of Ha, or Ry, you can also use mHa (mRy).

2) They are normalized and you have the normalization factor at the top of the output file:

Code: Select all

Maximum Residual Value = 

If you want to change it you can modify the source in ./ypp/excitons/excitons_sort_and_report.F
setting:

Code: Select all

R_normalize="no"

Best,
Daniele

[pyadav]

Dear Daniele,

Thank you so much for the reply and clarifications. They are really helpful.

Wishes,
Pushpendra.