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smearing_method mp meets difficulty in energy convergence for a BCC Fe system

Open hongriTianqi opened this issue 1 year ago • 3 comments

Describe the bug

Runned 8 LCAO calculation with different ecutwfc and mp smearing_method. 7 but 1 cannot converge. xx

Expected behavior

The mp method is assumed to converge metals easier.

To Reproduce

test_ecut.tar.gz

Environment

No response

Additional Context

No response

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  • [ ] Steps to reproduce.
  • [ ] Expected behavior.
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  • [ ] Create a unit test or automated test to reproduce the bug (if applicable).
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hongriTianqi avatar Oct 31 '23 07:10 hongriTianqi