stuck in caluclation of static inverse dielectric matrix

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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Re: stuck in caluclation of static inverse dielectric matrix

Postby Daniele Varsano » Fri May 03, 2019 8:54 am

Dear Zhou,
your script seems to me to be correct.
Can you try to reduce the number of bands just as a test to be sure the problem is related to memory?
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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Daniele Varsano
 
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Re: stuck in caluclation of static inverse dielectric matrix

Postby ljzhou86 » Fri May 03, 2019 10:33 am

Daniele Varsano wrote:Dear Zhou,
your script seems to me to be correct.
Can you try to reduce the number of bands just as a test to be sure the problem is related to memory?
Best,
Daniele


Dear Daniele
I would like to share my experimence:

I have fixed this issue. It is actually the issue of memory. In my submission script, I am launching intel's mpirun . But the mpirun is not able to pick up the options I set with #SBATCH. I switched to srun as "srun -n 192 yambo -F ..." and found that I could use more large memory per core in this way.

Thanks
Dr. Zhou Liu-Jiang
Fujian Institute of Research on the Structure of Matter
Chinese Academy of Sciences
Fuzhou, Fujian, 350002
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Re: stuck in caluclation of static inverse dielectric matrix

Postby Daniele Varsano » Fri May 03, 2019 10:36 am

Dear Zhou,
I'm glad to know the problem is solved.
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/
User avatar
Daniele Varsano
 
Posts: 2026
Joined: Tue Mar 17, 2009 2:23 pm

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