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abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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word = relax_new Fail to read parameters. #245

Closed jinxin68 closed 1 year ago

jinxin68 commented 1 year ago

Describe the bug

I want to use the bfgs algorithm to relax structure and have to set "relax_new = false", but abacus can't read the paramter. image image image

Expected behavior

No response

To Reproduce

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Environment

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Additional Context

No response

mohanchen commented 1 year ago

For further discussions, we will move to https://github.com/deepmodeling/abacus-develop