I am running BSE calculation on a system containing 50 electrons. The calculation stops indefinitely with no error. I have tried to vary BSENGBlk but it doesn't work. I have attached the input file, report file and one of the log files. I am using 4 nodes with 24 processors each.
Kindly help.
BSE kernel
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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dmachiri
- Posts: 1
- Joined: Fri Jun 16, 2023 8:47 am
BSE kernel
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David Machiri
Masinde Muliro University of Science and Technology
Materials Science and Engineering
Masinde Muliro University of Science and Technology
Materials Science and Engineering
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lyzhao
- Posts: 57
- Joined: Tue May 31, 2016 8:02 am
Re: BSE kernel
Dear dmachiri,
I think you are running a BSE calculation with too large BSK (16x15x512=122880) for your computer.
You can try to reduce:
10 | 40 | # [BSK] Bands range
to 21 | 30 |, then increase, check convergence.
Best regards.
I think you are running a BSE calculation with too large BSK (16x15x512=122880) for your computer.
You can try to reduce:
10 | 40 | # [BSK] Bands range
to 21 | 30 |, then increase, check convergence.
Best regards.
Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
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Daniele Varsano
- Posts: 4209
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE kernel
Dear dmachiri,
please sign your post with your name and affiliation, this is a rule of the forum and you can do once for all by filling the signature in your user profile.
As suggested by lyzhao it is possible you have memory problem, you can try to reduce the number of bands and check the convergence gradually or try to reduce the number of CPU per node in order to have more memory avialable.
Please, also note that BSENGBlk= 2 RL, is for sure out-of-convergence.
Best,
Daniele
please sign your post with your name and affiliation, this is a rule of the forum and you can do once for all by filling the signature in your user profile.
As suggested by lyzhao it is possible you have memory problem, you can try to reduce the number of bands and check the convergence gradually or try to reduce the number of CPU per node in order to have more memory avialable.
Please, also note that BSENGBlk= 2 RL, is for sure out-of-convergence.
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/
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/