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Crashing at the end of the scf calculation #5800

@summitmoon

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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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  • Optimize the solution if necessary, considering trade-offs between performance and other factors (e.g., code complexity, readability, maintainability).
  • Review and incorporate any relevant feedback from users or developers.
  • Merge the improved solution into the main codebase and notify the issue reporter.

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BugsBugs that only solvable with sufficient knowledge of DFTDFT+UIssues related to DFT plus U function

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