费扬

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icon company Peking University icon location Beijing icon location Peking University/major in computer science

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There is an Error: The movement of atom is larger than the length of cell.

Could you upload all test files as a zip file, including the INPUT, STRU, and pseudopotential files?

There is an Error: The movement of atom is larger than the length of cell.

Sorry for the late reply. Could you please send the test file to my email [email protected]

BUG: spin-polarized relax blast for Fe3C bulk when `symmetry 1`

This issue may be caused by the SCF not converging. After modifying the input file as shown in the figure below, the optimization converges within 25 steps using the LBFGS...

BUG: spin-polarized relax blast for Fe3C bulk when `symmetry 1`

![Image](https://github.com/user-attachments/assets/9397adcd-f48d-4964-87e6-f1575bfd23fc)