problem in real-time simulation for the SHG

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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amal_kishore
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Joined: Fri Nov 05, 2021 7:04 pm

problem in real-time simulation for the SHG

Post by amal_kishore » Tue May 02, 2023 4:19 pm

Dear Experts,

As I'm trying to calculate Second Harmonic Generation in AlAs or hBN, I'm encountering a problem almost in the last step. While running "yambo_nl" command (after creating the input file "yambo.in" using the command "yambo_nl -u n"), I get this error of segmentation fault (core dumped). Picture attached herewith.
I have attached report and input file as well for your kind reference.

Looking forward for a solution.
Thanks
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Amal Kishore
Ph.D. Student
Institute of Nano Science and Technology, Mohali, India
https://inst.ac.in/

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myrta gruning
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Re: problem in real-time simulation for the SHG

Post by myrta gruning » Wed May 03, 2023 10:28 am

Thank you

Could you try to run with fewer bands, e.g. 1 to 6 rather than 1 to 60, and see whether you get the same error?
If it runs with fewer bands, it may be an issue with memory.
Also, why do you want to run with 60 bands? Start with a few bands around the Fermi energy and increase it slowly, checking the convergence.
Similarly, you need to converge the spectrum with respect to the k points mesh.
Dr Myrta Grüning
School of Mathematics and Physics
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

amal_kishore
Posts: 4
Joined: Fri Nov 05, 2021 7:04 pm

Re: problem in real-time simulation for the SHG

Post by amal_kishore » Wed May 03, 2023 11:18 am

Dear Dr. myrta Gruning,
Thank you for your reply.

As suggested, I performed the calculations with fewer bands, this time in AlAs. I followed the procedure provided here (https://www.yambo-code.eu/wiki/index.ph ... with_Yambo). But, the problem persists after running "yambo_nl".

It says "Index g0 smallest negative vectors in each direction: 3 4 5Segmentaault (core dumped)"

Attached herewith the input and report file.

Thanks :)
amal
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Amal Kishore
Ph.D. Student
Institute of Nano Science and Technology, Mohali, India
https://inst.ac.in/

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myrta gruning
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Re: problem in real-time simulation for the SHG

Post by myrta gruning » Wed Jul 12, 2023 2:56 pm

Apologies for the late answer.
If the problem is still present, can you try to see whether it persists with the latest yambo version?
Dr Myrta Grüning
School of Mathematics and Physics
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

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