Yambo Community Forum

Dear all,
I am doing the Real-time BSE calculations of 2D InSe following the TUTORIAL http://www.attaccalite.com/lumen/real_time_bse.html.
However, when I try to perform calculations of the collisions, the Yambo stopped without any error messages, and the output file r-2D_em1s_collisions ends with:

"[04] Static Dielectric Matrix
=============================

[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 008119 -------------------------- v.04.03.00 r.00129 -

[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file "

The input and output files have been attached.
I would be very glad for any response.
With regards.

Dear Dean

please try this new version of the tutorial with yambo 4.5 and let us know if you have the same problems

http://www.yambo-code.org/wiki/index.ph ... ion_(TDSE)

best
Claudio

Thanks very much.
I will try it.

Dear Claudio，
I do some tests and find that:
1. The number of mpi threads results in the CRASH. For my case, 23 mpi threads works well, but 24 results in the CRASH.
2. When I set ExtF_kind= "DELTA", output file shows the "[WARNING] Non-linear optics properties can be obtained with SOFTSIN/SIN fields only!"
Does it matter?
3. For 2D materials, the use of Random Integration Method and a truncated Coulomb potential is still available in real-time BSE or nonlinear calculations?

Thanks in advance.

Dear Dean

> 1. The number of mpi threads results in the CRASH. For my case, 23 mpi threads works well, but 24 results in the CRASH.

I will check this issue, in practise when you run the tutorial example on 24 core it crashes?
something like

mpirun -np 24 yambo_nl -F input.in

2. When I set ExtF_kind= "DELTA", output file shows the "[WARNING] Non-linear optics properties can be obtained with SOFTSIN/SIN fields only!"
Does it matter?

no, does not matter

3. For 2D materials, the use of Random Integration Method and a truncated Coulomb potential is still available in real-time BSE or nonlinear calculations?

yes

best
Claudio

Dear Dr. Claudio,
Thanks for your reply.
When I run my own job, it crashes.
In detail, when I use the commond "mpirun -np 24 yambo_nl -F input.in", it crashes. When I use the commond "mpirun -np 23 yambo_nl -F input.in", it does not crashes.

Dear Dean,
could you please attach the report file (r-*) of the run and the file "report" which is inside the config folder in the source of the yambo code ?
Thanks.

Kind regards,
Davide

Dear Dr. Davide,
Thanks for your reply.
The files you mentioned are attached. Please check them.