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

Open QuantumMisaka opened this issue 5 months ago • 1 comments

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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QuantumMisaka avatar Aug 29 '24 12:08 QuantumMisaka