Error reading SEC1 in ndb.BSS_diago

[xjxiao]

Dear all,
I copied the originally computed em1s files into the bse_qp_44_norw/ directory and ran the BSE calculation by reading from this folder (yambo -y d -V qp -o b -k sex -r -F bse_qp_44_norw.in). I checked the BSE calculation log, and it seems to have run without issues.

r-bse_qp_44_norw_rim_cut_optics_dipoles_bss_bse.txt

However, when I later used ypp -e s -b 4 -J bse_qp_44_norw/ to compute excitons, I encountered the error shown in the image below.

Snipaste_2025-06-03_22-21-26.png

r-bse_qp_44_norw_BSiq_excitons_04.txt

Could you explain why this happened? I look forward to your reply.

[Daniele Varsano]

Dear Xiangjun,

not easy to understand what happened. The BSE calculations seems it terminated correctly.
I've seen you calculated the BSE also for other q points, can you try if you observe the same issue analysing other momentum?

As your calculation was quite cumbersome, you can anyway analyze the results using yambopy:
Here, an example:
https://wiki.yambo-code.eu/wiki/index.p ... _databases

alternatively, you can convert the database in human-readable format using ncdump (note values in the database are in Hartree).

Best,
Daniele