magnetic calculation errors

[matphy1]

Describe the bug

I use abacus LST version to calculate magnetic systems, the wrong is as followes. attachment files：

1-sdw-U-1.5.zip

Expected behavior

No response

To Reproduce

No response

Environment

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Additional Context

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[mohanchen]

@dyzheng could you have time to take a look?

[ahxbcn]

I have repeated your calculation using ABACUS v3.10 LTS with the supplied input files, and the SCF runs smoothly and finishes without errors. The output files are attached.

1-sdw-U-1.5-rerun.zip

Also, using LDA to calculate the magnetic properties confuses me. I recalculated them using PBE instead of LDA from ABACUS with recently released pseudopotentials and orbitals. The SCF converged in the second calculation (directory ending with 02). The calculated magnetic moment of the Ni atoms is essentially the same as that calculated by VASP 5.4.4. The magnetic moment for Ni1-Ni6 in the ABACUS calculation (atom 25-30 in the VASP calculation) is close to 0, and other Ni atoms retain the initial magnetic moment well.

6191-neworb-pbe.zip 6191-vasp.zip

[matphy1]

Okay, thank you so much for your help. I'll go check if it's a memory issue for abacus. Once again, thank you for your assistance. @ahxbcn