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Crashing at the end of the scf calculation #5800

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summitmoon opened this issue Jan 3, 2025 · 2 comments
Open
9 tasks

Crashing at the end of the scf calculation #5800

summitmoon opened this issue Jan 3, 2025 · 2 comments
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Bugs Bugs that only solvable with sufficient knowledge of DFT DFT+U Issues related to DFT plus U function

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@summitmoon
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I am using ABACUS which is compiled by conda with 56 atoms in a spin-polarized system. However, the job is always crashing at the last cycle in scf calculations. Here I attached the INPUT files here.issue.zip

Could help me to fix this problem?

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@summitmoon summitmoon added the Performance Issues related to fail running ABACUS label Jan 3, 2025
@dyzheng dyzheng self-assigned this Jan 3, 2025
@dyzheng dyzheng added DFT+U Issues related to DFT plus U function and removed Performance Issues related to fail running ABACUS labels Jan 3, 2025
@dyzheng
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dyzheng commented Jan 3, 2025

Hello,@summitmoon I suggest you to set out_mul 0 and symmetry 0 for v3.9.0 with DFT+U calculation, I will fix the conflict between out_mul and DFT+U soon.

@summitmoon
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Thank you. Let me check them.

@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Jan 5, 2025
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Bugs Bugs that only solvable with sufficient knowledge of DFT DFT+U Issues related to DFT plus U function
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