Parallel error while running GW

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

Parallel error while running GW

Post by lamia » Sun Feb 13, 2022 3:18 pm

Dear developpers,

I submit the job for GW in parallel and after some time the calculation is stopped showing the following error message:

You will find in the attachments the input and log file etc.

Best,

Lamia
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Parallel error while running GW

Post by Daniele Varsano » Mon Feb 14, 2022 10:03 am

Dear Lamia,

in order to inspect the problem can you post also the report file?
Next, I see you are sing a rather old version of the code, first of all I strongly suggest you to update to a newer release.

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/

lamia
Posts: 68
Joined: Mon Dec 05, 2016 5:09 pm

Re: Parallel error while running GW

Post by lamia » Mon Feb 14, 2022 12:52 pm

Dear Daniele,

Thank you for your reply.
The report file is in the attachment.
I am using an old version of the code because the latest one couldn't be installed in parallel.


Best,
Lamia
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Parallel error while running GW

Post by Daniele Varsano » Mon Feb 14, 2022 1:09 pm

Dear Lamia,

it seems the problem is not related to the parallelisation but it is due that your k point sampling is not recognised as uniform:

Code: Select all

 X grid is uniform     :no
My suggestion is to use a gamma centred k points grid.
The if it fails you can use a different algorithm for the setup including NoDiagSC variable in your setup input file, but I'm not sure if this is present in the old version you are using.

If you have problem in compiling the last version of Yambo, please post your problem and we will try to help you.

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/

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