Questions about Real-time BSE calculations?

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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Dean
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Joined: Thu Oct 10, 2019 7:03 am

Questions about Real-time BSE calculations?

Post by Dean » Thu Jan 16, 2020 7:17 am

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.
Dr. Yimin Ding
Soochow University, China.

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claudio
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Re: Questions about Real-time BSE calculations?

Post by claudio » Thu Jan 16, 2020 8:53 am

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
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

Dean
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Joined: Thu Oct 10, 2019 7:03 am

Re: Questions about Real-time BSE calculations?

Post by Dean » Fri Jan 17, 2020 3:25 am

Thanks very much.
I will try it.
Dr. Yimin Ding
Soochow University, China.

Dean
Posts: 44
Joined: Thu Oct 10, 2019 7:03 am

Re: Questions about Real-time BSE calculations?

Post by Dean » Fri Jan 17, 2020 5:35 am

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.
Dr. Yimin Ding
Soochow University, China.

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claudio
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Re: Questions about Real-time BSE calculations?

Post by claudio » Fri Jan 17, 2020 9:06 am

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
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

Dean
Posts: 44
Joined: Thu Oct 10, 2019 7:03 am

Re: Questions about Real-time BSE calculations?

Post by Dean » Sun Jan 19, 2020 1:22 pm

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.
Dr. Yimin Ding
Soochow University, China.

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Davide Sangalli
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Re: Questions about Real-time BSE calculations?

Post by Davide Sangalli » Tue Jan 21, 2020 5:43 pm

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
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

Dean
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Joined: Thu Oct 10, 2019 7:03 am

Re: Questions about Real-time BSE calculations?

Post by Dean » Thu Jan 23, 2020 12:42 pm

Dear Dr. Davide,
Thanks for your reply.
The files you mentioned are attached. Please check them.
You do not have the required permissions to view the files attached to this post.
Dr. Yimin Ding
Soochow University, China.

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