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

[ieiue]

Describe the bug

When running ABACUS(v3.9.0.3) with bfgs_trad method, there is an error. The system is pure Fe(128 atoms) with 10au TZDP orbital. I tried relax or cell-relax calculations, and got the same error.

Expected behavior

No response

To Reproduce

No response

Environment

ABACUS(v3.9.0.3)

Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Verify the issue is not a duplicate.
• [ ] Describe the bug.
• [ ] Steps to reproduce.
• [ ] Expected behavior.
• [ ] Error message.
• [ ] Environment details.
• [ ] Additional context.
• [ ] Assign a priority level (low, medium, high, urgent).
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• [ ] Label the issue with relevant tags.
• [ ] Identify possible related issues.
• [ ] Create a unit test or automated test to reproduce the bug (if applicable).
• [ ] Fix the bug.
• [ ] Test the fix.
• [ ] Update documentation (if necessary).
• [ ] Close the issue and inform the reporter (if applicable).

[ieiue]

INPUT INPUT_PARAMETERS suffix Fe128 pseudo_dir ./ orbital_dir ./ ecutwfc 100 # Rydberg scf_nmax 100 scf_thr 1e-7 # Rydberg basis_type lcao calculation relax smearing_method gauss #type of smearing_method: gauss; fd; fixed; mp; mp2; mv symmetry 1 smearing_sigma 0.015 mixing_type broyden mixing_beta 0.4 mixing_gg0 1 nspin 2 force_thr_ev 0.01 stress_thr 0.5 relax_nmax 100 out_stru 1 cal_force 1 cal_stress 1 relax_method bfgs_trad

STRU ATOMIC_SPECIES Fe 55.85 Fe_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
Fe_gga_10au_100Ry_6s3p3d2f.orb

LATTICE_CONSTANT
1.8897261258369282

LATTICE_VECTORS
    11.325470393         0.0000000000         0.0000000000
    0.0000000000        11.325470393         0.0000000000
    0.0000000000         0.0000000000        11.325470393

ATOMIC_POSITIONS
Direct

Fe
4
128
 0.000000000         0.000000000         0.000000000
 0.125000000         0.125000000         0.125000000
 0.250000000         0.000000000         0.000000000
 0.375000000         0.125000000         0.125000000
 0.500000000         0.000000000         0.000000000
 0.625000000         0.125000000         0.125000000
 0.750000000         0.000000000         0.000000000
 0.875000000         0.125000000         0.125000000
 0.000000000         0.250000000         0.000000000
 0.125000000         0.375000000         0.125000000
 0.250000000         0.250000000         0.000000000
 0.375000000         0.375000000         0.125000000
 0.500000000         0.250000000         0.000000000
 0.625000000         0.375000000         0.125000000
 0.750000000         0.250000000         0.000000000
 0.875000000         0.375000000         0.125000000
 0.000000000         0.500000000         0.000000000
 0.125000000         0.625000000         0.125000000
 0.250000000         0.500000000         0.000000000
 0.375000000         0.625000000         0.125000000
 0.500000000         0.500000000         0.000000000
 0.625000000         0.625000000         0.125000000
 0.750000000         0.500000000         0.000000000
 0.875000000         0.625000000         0.125000000
 0.000000000         0.750000000         0.000000000
 0.125000000         0.875000000         0.125000000
 0.250000000         0.750000000         0.000000000
 0.375000000         0.875000000         0.125000000
 0.500000000         0.750000000         0.000000000
 0.625000000         0.875000000         0.125000000
 0.750000000         0.750000000         0.000000000
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 0.250000000         0.000000000         0.250000000
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 0.500000000         0.000000000         0.250000000
 0.625000000         0.125000000         0.375000000
 0.750000000         0.000000000         0.250000000
 0.875000000         0.125000000         0.375000000
 0.000000000         0.250000000         0.250000000
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 0.250000000         0.250000000         0.250000000
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 0.500000000         0.250000000         0.250000000
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 0.750000000         0.250000000         0.250000000
 0.875000000         0.375000000         0.375000000
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 0.250000000         0.500000000         0.250000000
 0.375000000         0.625000000         0.375000000
 0.500000000         0.500000000         0.250000000
 0.625000000         0.625000000         0.375000000
 0.750000000         0.500000000         0.250000000
 0.875000000         0.625000000         0.375000000
 0.000000000         0.750000000         0.250000000
 0.125000000         0.875000000         0.375000000
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 0.375000000         0.875000000         0.375000000
 0.500000000         0.750000000         0.250000000
 0.625000000         0.875000000         0.375000000
 0.750000000         0.750000000         0.250000000
 0.875000000         0.875000000         0.375000000
 0.000000000         0.000000000         0.500000000
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 0.500000000         0.000000000         0.500000000
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 0.875000000         0.125000000         0.625000000
 0.000000000         0.250000000         0.500000000
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 0.250000000         0.250000000         0.500000000
 0.375000000         0.375000000         0.625000000
 0.500000000         0.250000000         0.500000000
 0.625000000         0.375000000         0.625000000
 0.750000000         0.250000000         0.500000000
 0.875000000         0.375000000         0.625000000
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 0.375000000         0.625000000         0.625000000
 0.500000000         0.500000000         0.500000000
 0.625000000         0.625000000         0.625000000
 0.750000000         0.500000000         0.500000000
 0.875000000         0.625000000         0.625000000
 0.000000000         0.750000000         0.500000000
 0.125000000         0.875000000         0.625000000
 0.250000000         0.750000000         0.500000000
 0.375000000         0.875000000         0.625000000
 0.500000000         0.750000000         0.500000000
 0.625000000         0.875000000         0.625000000
 0.750000000         0.750000000         0.500000000
 0.875000000         0.875000000         0.625000000
 0.000000000         0.000000000         0.750000000
 0.125000000         0.125000000         0.875000000
 0.250000000         0.000000000         0.750000000
 0.375000000         0.125000000         0.875000000
 0.500000000         0.000000000         0.750000000
 0.625000000         0.125000000         0.875000000
 0.750000000         0.000000000         0.750000000
 0.875000000         0.125000000         0.875000000
 0.000000000         0.250000000         0.750000000
 0.125000000         0.375000000         0.875000000
 0.250000000         0.250000000         0.750000000
 0.375000000         0.375000000         0.875000000
 0.500000000         0.250000000         0.750000000
 0.625000000         0.375000000         0.875000000
 0.750000000         0.250000000         0.750000000
 0.875000000         0.375000000         0.875000000
 0.000000000         0.500000000         0.750000000
 0.125000000         0.625000000         0.875000000
 0.250000000         0.500000000         0.750000000
 0.375000000         0.625000000         0.875000000
 0.500000000         0.500000000         0.750000000
 0.625000000         0.625000000         0.875000000
 0.750000000         0.500000000         0.750000000
 0.875000000         0.625000000         0.875000000
 0.000000000         0.750000000         0.750000000
 0.125000000         0.875000000         0.875000000
 0.250000000         0.750000000         0.750000000
 0.375000000         0.875000000         0.875000000
 0.500000000         0.750000000         0.750000000
 0.625000000         0.875000000         0.875000000
 0.750000000         0.750000000         0.750000000
 0.875000000         0.875000000         0.875000000

KPT K_POINTS 0 Gamma 3 3 3 0 0 0

[mohanchen]

Maybe the forces or stress are too large?

[ieiue]

Using regular unit cells as the STRU, 2 step relaxation can be accomplished, but the force is not large.

[19hello]

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

[ieiue]

Failed to upload "Fe128_issue.zip" is shown here. Maybe I can send it to you in other ways.

[19hello]

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