Page **1** of **1**

### Questions about Real-time BSE calculations？

Posted: **Thu Jan 16, 2020 7:17 am**

by **Dean**

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.

### Re: Questions about Real-time BSE calculations？

Posted: **Thu Jan 16, 2020 8:53 am**

by **claudio**

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

### Re: Questions about Real-time BSE calculations？

Posted: **Fri Jan 17, 2020 3:25 am**

by **Dean**

Thanks very much.

I will try it.

### Re: Questions about Real-time BSE calculations？

Posted: **Fri Jan 17, 2020 5:35 am**

by **Dean**

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.

### Re: Questions about Real-time BSE calculations？

Posted: **Fri Jan 17, 2020 9:06 am**

by **claudio**

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

### Re: Questions about Real-time BSE calculations？

Posted: **Sun Jan 19, 2020 1:22 pm**

by **Dean**

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.

### Re: Questions about Real-time BSE calculations？

Posted: **Tue Jan 21, 2020 5:43 pm**

by **Davide Sangalli**

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

### Re: Questions about Real-time BSE calculations？

Posted: **Thu Jan 23, 2020 12:42 pm**

by **Dean**

Dear Dr. Davide,

Thanks for your reply.

The files you mentioned are attached. Please check them.