BSE calculation terminates.

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Posts: 25
Joined: Thu Aug 23, 2018 9:18 am
Location: Fudan University, Shanghai, China

BSE calculation terminates.

Post by plasmon » Wed Oct 28, 2020 2:04 am

Dear Developers,

Recently I am using YAMBO to perform the BSE calculations for two-dimensional materials, but it terminates without outputting detailed error message. I have attached the necessary files here. Could you please tell me how to fix this problem? Thank you very much!

Best regards,
Hao Zhang
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Dr. Hao Zhang
Department of Optical Science and Engineering, Fudan University,Shanghai 200433, China

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Daniele Varsano
Posts: 2516
Joined: Tue Mar 17, 2009 2:23 pm

Re: BSE calculation terminates.

Post by Daniele Varsano » Wed Oct 28, 2020 8:46 am

Dear Hao Zhang,
it is possible that you run out-of-memory. You have a quite large BSE matrix (even if still manageable), but I do not know the resource of your machine.
In order to see if this is the problem, you can try to reduce the BSEBands and see if the calculation runs.
Another way to see if this is the problem, you can comila yambo configuring with the --enable-memory-profile command and see in the log file the memory used in the calculation before crashing.
In case you do not need the excitonic wavefunctions you can also switch from

Code: Select all

BSSmod= "d" 
BSSmod= "h"
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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