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There is a BUG in calculating collinear magnetic system with DFT+U

Open matphy1 opened this issue 9 months ago • 4 comments

Describe the bug

I used ABACUS v3.9.0 stable branch to calculate La4Ni3O10 system, encountered an error, can you see what is the reason?

Related calculation files are available 10-mag-sdw.zip

Thank you very much.

This is log.out file.

Image

matphy1 avatar Apr 06 '25 14:04 matphy1

@dyzheng Could you take a look since you are an expert on this.

mohanchen avatar Apr 08 '25 01:04 mohanchen

This error is different from the bugs that were disclosed before. Currently, I suspect that it is due to insufficient machine memory. I will repeat the test.

dyzheng avatar Apr 08 '25 01:04 dyzheng

OK，I will try again. thank you!

matphy1 avatar Apr 08 '25 07:04 matphy1

I can't repeat your error, and the memory cost is less than 30 GB with 16 processes, can you try with another platform to test this case? I use LTS v3.10.0 version.

dyzheng avatar Apr 08 '25 15:04 dyzheng