GW issue

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)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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

GW issue

Post by lamia » Tue Aug 11, 2020 1:06 am

Dear Yambo developers,

I was trying to run GW calculation and I get an error.
You will find the report file in the attachment.


best,

Lamia
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
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Daniele Varsano
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Re: GW issue

Post by Daniele Varsano » Thu Aug 13, 2020 11:20 am

Dear Lamia,
can you also post your log and input 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/
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pyadav
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Re: GW issue

Post by pyadav » Fri Feb 05, 2021 5:45 pm

Dear Developers,

I'm running a g0w0 calculation for a 2D system. My calculation is getting stopped at the following point

[05] Bare local and non-local Exchange-Correlation
==================================================

[VXC] Plane waves : 545761
[EXS] Plane waves : 545761

QP @ K 1 - 4 : b 200 - 219
Can someone please help me by pointing out the possible issue and its solution?
Please find the input file attached.

Best,
Pushpendra
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Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.
https://sites.google.com/site/amitkag1/
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Daniele Varsano
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Re: GW issue

Post by Daniele Varsano » Fri Feb 05, 2021 5:52 pm

Dear Pushpendra,
can you also post your report, and also one of the log files, see also if there is some error message at the end of one of the log 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/
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pyadav
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Re: GW issue

Post by pyadav » Fri Feb 05, 2021 6:05 pm

Dear Daniele,

Please find the attachment.

Wishes,
Pushpendra
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Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.
https://sites.google.com/site/amitkag1/
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Daniele Varsano
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Re: GW issue

Post by Daniele Varsano » Sat Feb 06, 2021 9:53 am

Dear Pushpendra,
unfortunately, when I download your attachment I find an empty directory. Please check the content of the file and repost it.

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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pyadav
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Re: GW issue

Post by pyadav » Sat Feb 06, 2021 11:35 am

Dear Daniele,

Sorry for the inconvenience caused. Please check the file attached.

Wishes,
Pushpendra
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Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.
https://sites.google.com/site/amitkag1/
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Daniele Varsano
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Re: GW issue

Post by Daniele Varsano » Sun Feb 07, 2021 9:52 am

Dear Pushendra,
I can't se nothing weird your input file.
I just noticed you are using a quite old version of the code, I strongly suggest to update to the newer version, as many bugs were fixed since then.
You can download it from GitHub:

git clone git@github.com:yambo-code/yambo.git yambo

If the problem persists, please report.

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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pyadav
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Re: GW issue

Post by pyadav » Sun Feb 07, 2021 1:00 pm

Dear Daniele,

Thank you for the reply.

wishes,
Pushpendra
Pushpendra Yadav
Ph.D. Research Scholar
Quantum Transport and Theory Group
Department of Physics
Indian Instittute of Technology Kanpur, India.
https://sites.google.com/site/amitkag1/
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