Bug: ground state mag inconsistency between pristine abacus and deltaspin

[hongriTianqi]

Describe the bug

Bug: ground state mag inconsistency between abacus and deltaspin

Expected behavior

They should be exactly the same...

To Reproduce

fm.tar.gz

Environment

No response

Additional Context

No response

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[hongriTianqi]

To update, this issue still exits. I have compared the energy terms between bcc and dimer Fe. Anyone interesting in this issue may look into it by using the attached files.

BCC figures:

energy terms:

BCC Fe results:
bcc.tar.gz

Dimer figures:

Energy terms:

Dimer results:
dimer.tar.gz

[hongriTianqi]

This issue can be resolved by PR #3503. Now the ground state magnetic moments are consistent between pristine abacus and deltaspin: