smearing_method mp meets difficulty in energy convergence for a BCC Fe system
Describe the bug
Runned 8 LCAO calculation with different ecutwfc and mp smearing_method. 7 but 1 cannot converge.
Expected behavior
The mp method is assumed to converge metals easier.
To Reproduce
Environment
No response
Additional Context
No response
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This is related to #2290
https://labs.dp.tech/projects/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.53-6a2710
@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.
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.