Can ABACUS output Energy and Force information EVEN SCF don't converge?

[QuantumMisaka]

Details

As https://gitlab.com/1041176461/ase-abacus/-/issues/36 Sometimes we can do relaxation and md in ABACUS itself while SCF do not converge, but it is forbidden in ASE-ABACUS. We need to look at it .

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• [X] Yes, I have read the FAQ part on online manual.

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[WHUweiqingzhou]

ABACUS will output energy and force though SCF fails to converge. Maybe it is a bug from ASE side?

[mohanchen]

Now, even if it doesn't converge, information should still be output. GitLab also has an issue regarding the ASE interface. Yuyang will take a look at it later.