Strange stress and force variations in Fe16H O-site calculations - Githubissues

deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

http://abacus.ustc.edu.cn

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Strange stress and force variations in Fe16H O-site calculations #3995

Open ieiue opened 5 months ago

ieiue commented 5 months ago

Describe the bug

I want to make cell-relax calculation of Fe16H O-site. I tried 2 options: 1. cell-relax after relax (to get the results faster); 2. only cell-relax. But it can't converge. And the change trends of TOTAL PRESSURE and LARGEST GRAD are so strange. ERROR:

cell-relax after relax:
only cell-relax:

Expected behavior

No response

To Reproduce

Here are calculation files:

cell-relax after relax: There are 2 STRU in this files: STRU_relax for the first only relax calculation, and STRU_cell-relax is the result STRU_ION_D of the first step after converged. Fe16H O-site relax-cell_relax.zip
only cell-relax: Fe16H O-site cell_relax.zip

Environment

ABACUS v.3.6.0

Additional Context

No response

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WHUweiqingzhou commented 5 months ago

@pxlxingliang, could you have a look?