Error "forrtl: severe (174): SIGSEGV, segmentation fault occurred" in pw2bgw.x

yu pang

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May 23, 2023, 11:44:51 PM5/23/23

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Dear BGW developers and users.

I am currently working on a GW+U calculation for monolayer CrI3. However, I have encountered an error while running pw2bgw.x, and I am seeking your guidance to resolve this issue.

The specific error message I encountered is as follows:

I attempted to increase the number of nodes for the calculation, but unfortunately, the error persists. Interestingly, when I exclude the U term from the bands calculation, the error no longer occurs.

I have attached the input and output files for your reference. Your assistance in helping me overcome this problem would be greatly appreciated.

Thank you in advance for your valuable support.

Best,

Yu Pang

CrI3.zip

Mauro Del Ben

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May 31, 2023, 2:15:47 PM5/31/23

to yu pang, BerkeleyGW Help

Hi Yu Pang,

One possibility is that the version of pw2bgw you are using is an old one which was not yet supportirting +U calculations.

Can you try the version of pw2bgw shipped by the latest version of Quantum Espresso?

Best

-M

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yu pang

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Jun 1, 2023, 11:45:45 PM6/1/23

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Hi Mauro Del Ben,

Thank you for your reply. I have re-run the latest version 7.2 of pw2bgw.x on another machine, and this time I did not encounter any errors. I have successfully resolved the issue, which turned out to be a compilation problem with the pw2bgw.x program.