Seg. Fault in ypp when processing excitons from slepc solver

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Seg. Fault in ypp when processing excitons from slepc solver

Postby vjhalani » Thu Aug 09, 2018 1:15 am

Hi there!

I'm encountering an error with ypp and/or yambo (ver. 4.0.3) that ypp crashes with a Segmentation Fault when trying to process excitons with ypp -e a after using the slepc BSE solver (yambo -y s) and writing excitonic WFs to disk. This does not occur if doing the diagonalization solver (yambo -y d), and there is no crash if doing ypp -e s. The system I am running calculations on is GaN. I've attached input files for both ypp and the yambo BSE run for a small test case (as well as other requested files).

BSEFiles.zip


Thanks for any help!
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Vatsal A. Jhalani
PhD Student | Department of Applied Physics
California Institute of Technology
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Re: Seg. Fault in ypp when processing excitons from slepc so

Postby Davide Sangalli » Sun Aug 12, 2018 1:27 am

Ciao Vatsal,
slepc are supported only since version 4.3
Can you try it and check if it works ?

I'll have a look to your test case meanwhile.

Best,
D.
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/
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Re: Seg. Fault in ypp when processing excitons from slepc so

Postby vjhalani » Mon Aug 13, 2018 3:50 am

Ciao Davide,

I apologize, what a silly typo. I am using ver. 4.3.0 (not 4.0.3) r.15248 of Yambo.
Vatsal A. Jhalani
PhD Student | Department of Applied Physics
California Institute of Technology
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Re: Seg. Fault in ypp when processing excitons from slepc so

Postby Daniele Varsano » Sat Aug 18, 2018 6:26 am

Dear Vatsal,

the exc analysis using slepc for the BSE is a rather new features.
We were not able to reproduce your error, but ├Čt we observed anyway problems when comparing with the exact diagonalization.
We will look deeply into that in the next days.

Thanks for reporting,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: Seg. Fault in ypp when processing excitons from slepc so

Postby Davide Sangalli » Thu Aug 23, 2018 11:35 am

Dear Vatsal,
we have fixed a problem when computing the excitonic amplitudes starting from the Slepc solver in the GPL master (version 4.3).
Please notice that 4.3 is a "pre-release" and can be presently downloaded only via the git repository.

Best,
D.
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/
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