!! CONVERGENCE HAS NOT BEEN ACHIEVED !! - Githubissues

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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!! CONVERGENCE HAS NOT BEEN ACHIEVED !! #329

Open duousername1 opened 1 month ago

duousername1 commented 1 month ago

Describe the bug

When running ABACUS with the following input parameters, the program encountered an error during the SCF calculation. The error messages are:

"!! CONVERGENCE HAS NOT BEEN ACHIEVED !!"
"2024-07-25 17:19:53,475 - INFO: job: b131ef03975b49cc0e0af19b716b0ebefcb0fbc3 13911562:job_group_id:12998244 terminated; fail_count is 1; resubmitting job"
"2024-07-25 17:19:53,828 - INFO: job: b131ef03975b49cc0e0af19b716b0ebefcb0fbc3 re-submit after terminated; new job_id is 13947468:job_group_id:12998244"
The input files are in the following compressed package. init_2.47CeAl2_NH4ClO4_c64_m512.zip

Expected behavior

ABACUS should complete the SCF calculation with errors.谢谢！！

To Reproduce

No response

Environment

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Additional Context

No response

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