Exciton dispersion

Anything regarding the post-processing utility (e.g. excitonic wavefunction analysis) is dealt with in this forum.

Moderators: Davide Sangalli, andrea marini, Daniele Varsano

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Daniele Varsano
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Re: Exciton dispersion

Post by Daniele Varsano » Thu Apr 29, 2021 12:46 pm

Dear Davide,
I tied a simple run computing iq=2 only for a simple system and I did not find any problem.
Have you checked you do not have any errore message from any of the log files (you should 120 files)?

Best,
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/

DavidPolito93
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Re: Exciton dispersion

Post by DavidPolito93 » Thu Apr 29, 2021 12:55 pm

Dear Daniele,

Yes everything is fine in the log files.
Actually from file 30 to 120 the kernel arrived at 100%, while before that it stops before

Davide

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Daniele Varsano
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Re: Exciton dispersion

Post by Daniele Varsano » Thu Apr 29, 2021 1:15 pm

Dear Davide,

very hard to spot, I assume this is not a wall time problem.
You can try to change parallelisation strategy? also using less cpu and shifting more on k points (this should balance a bit the calculation).
Let's see if some error message it will appear. Anyway it is very strange that it works when you run both q points.

Best,
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/

DavidPolito93
Posts: 51
Joined: Sat Jun 06, 2020 10:43 am

Re: Exciton dispersion

Post by DavidPolito93 » Thu Apr 29, 2021 1:26 pm

Dear Daniele,

I assumes it was a problem on the parallelization: I now didn't specify any parallel strategy and I used 2 OMP threads and this time it finished.

I have to figure out a best way to parallelize then

Best,

Davide

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