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Large memory required for NSCF calculations #5302

@iduygnay

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@iduygnay

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When I do large-scale band calculation, it reports oom. Please help me to set reasonable settings. The number of atoms is 2400+. The transcript is:
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  • Reproduce the performance issue on a similar system or environment.
  • Identify the specific section of the code causing the performance issue.
  • Investigate the issue and determine the root cause.
  • Research best practices and potential solutions for the identified performance issue.
  • Implement the chosen solution to address the performance issue.
  • Test the implemented solution to ensure it improves performance without introducing new issues.
  • 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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