Not all frames can be extracted from the VASP OUTCAR file

[xwxwshi]

Summary

"When using VASP's machine learning (ML) features, the OUTCAR file generated with ML_ISTART = 2 cannot be fully read by dpdata; it only reads a single frame." The OUTCAR file is in the attachment.

This is my extraction script： import dpdata system = dpdata.LabeledSystem("OUTCAR", fmt="vasp/outcar", ml=True) system.to_deepmd_npy("deepmd_data_ml")

I hope you can help me, thank you!

OUTCAR.txt

Detailed Description

When using VASP's machine learning (ML) features, the OUTCAR file generated with ML_ISTART = 2 cannot be fully read by dpdata; it only reads a single frame." The OUTCAR file is in the attachment.

Further Information, Files, and Links

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