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

Open hongriTianqi opened this issue 2 years 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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hongriTianqi avatar Oct 31 '23 07:10 hongriTianqi

This is related to #2290

hongriTianqi avatar Nov 01 '23 08:11 hongriTianqi

https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.53-6a2710

hongriTianqi avatar Dec 14 '23 06:12 hongriTianqi

@hongriTianqi , I change the kpoints to 10×10×10, and keep other parameters unchanged. Then I make calculations via the ABACUS(v3.5), 8 results are all converged. Before calculations, testing a suitable kpoint which can make calculation converge and efficient is of vital importance. Here are my results. image

ieiue avatar Jan 31 '24 08:01 ieiue

since mp method is not proved to be as stable as gauss in ABACUS, I will close it now.We have plan to make some tests about different smearing method.

WHUweiqingzhou avatar Aug 22 '24 07:08 WHUweiqingzhou