ypp error after BSE

[sdwang]

Dear developers,
I got an error of ypp (v.5.2.1)when I sort the exciton as > ypp -e s -b 1 -J GW. The error is:
...
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 32 32
<---> [05.05] Energies & Occupations
<---> [06] Excitonic Properties @ Q-index #1
<---> [WARNING] Error reading SEC1 in ndb.BSS_diago, this can be due to the missing ndb.dipoles or ndb.ems1
<---> [WARNING] BSE databases not found.
<---> [07] Timing Overview
<---> [08] Memory Overview
<---> [09] Game Over & Game summary
...
My BSE calculation is normal and the absorption is also normal. I have ndb.dipoles and ndb.BS_diago since the absorption is normal.
I have searched the error and found an error like SEC, and it is not the case as mine.
Thanks!

Shudong

[Daniele Varsano]

Dear Shudong,

here it is not easy to understand what went wrong. Can you please post the report file r_BSiq_excitons?
Best,
Daniele

[sdwang]

Dear Daniele,
Thanks for the quick reply!
Attached is the report of ypp -e s.

Best,

Shudong

[Daniele Varsano]

Dear Shudong,

the BSE database is correctly found.
What I can see in the report is this error.

Code: Select all

 *ERR*[RIM] RL components col                     :  11

but I do not know the reason why. Maybe some discrepancy in the input used for the BSE construction and its diagonalization?

Daniele