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The log format output by dp+ABACUS is different from the DFT format.

Open ieiue opened this issue 2 months ago • 0 comments

Describe the bug

I tried using the dyneb functionality from the ATST package together with dp, by modifying the INPUT parameters in neb_run.py. It can successfully read the dp model and perform the first NEB step, but it fails to continue the calculation because it cannot find NBANDS due to the log format.

Image

Expected behavior

No response

To Reproduce

dyneb+dp.zip

Environment

ABACUS v3.7.4 (Although this version is relatively old, the log of version 3.9.0.14 also does not contain NBANDS.) DeePMD-kit v2.2.10

Additional Context

No response

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ieiue avatar Oct 24 '25 10:10 ieiue