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BSE calculation terminates.

Posted: Wed Oct 28, 2020 2:04 am
by plasmon
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

Re: BSE calculation terminates.

Posted: Wed Oct 28, 2020 8:46 am
by Daniele Varsano
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" 
to 
BSSmod= "h"
Best,
Daniele