BUG: spin-polarized CG cell-relax blast for Fe3C bulk

[QuantumMisaka]

Describe the bug

During relaxation, the LARGEST GRAD will stuck around 0.08 eV/A ng, and after 5 steps the gradient will blast to 25 eV/Ang

 LARGEST GRAD (eV/A)  : 0.153386
 LARGEST GRAD (eV/A)  : 0.082155
 LARGEST GRAD (eV/A)  : 0.082405
 LARGEST GRAD (eV/A)  : 0.088344
 LARGEST GRAD (eV/A)  : 0.075371
 LARGEST GRAD (eV/A)  : 25.797277

This blast is due to magnetic moment unstable during relaxation process

 << Start SCF iteration.
 ITER      TMAG       AMAG        ETOT/eV          EDIFF/eV         DRHO     TIME/s
 GE1      1.17e+02   1.27e+02  -1.76676504e+05   0.00000000e+00   1.1457e-02  40.21
 GE2      1.18e+02   1.34e+02  -1.76708023e+05  -3.15191598e+01   3.8842e-02  37.70
 GE3      1.17e+02   1.29e+02  -1.76673892e+05   3.41314477e+01   1.5455e-02  37.79
 GE4      1.18e+02   1.29e+02  -1.76669968e+05   3.92384509e+00   1.3452e-02  37.57
 GE5      1.17e+02   1.29e+02  -1.76670044e+05  -7.62871154e-02   1.3552e-02  37.66
 GE6      1.18e+02   1.29e+02  -1.76670498e+05  -4.53850145e-01   1.3463e-02  37.54
 GE7      1.17e+02   1.29e+02  -1.76671156e+05  -6.57619450e-01   1.3010e-02  37.64
 GE8      1.18e+02   1.29e+02  -1.76669759e+05   1.39636035e+00   1.1743e-02  37.63
 GE9      1.17e+02   1.29e+02  -1.76669041e+05   7.18638187e-01   1.1571e-02  37.64
 GE10     1.18e+02   1.29e+02  -1.76670998e+05  -1.95703062e+00   1.1591e-02  37.69
 GE11     1.18e+02   1.33e+02  -1.76681731e+05  -1.07330342e+01   2.8284e-02  37.47
 GE12     1.18e+02   1.35e+02  -1.76657640e+05   2.40905964e+01   2.6697e-02  37.72
 GE13     1.18e+02   1.34e+02  -1.76668206e+05  -1.05660969e+01   2.7204e-02  37.85
 GE14     1.18e+02   1.34e+02  -1.76668483e+05  -2.77265607e-01   2.8473e-02  37.52
 GE15     1.18e+02   1.36e+02  -1.76670626e+05  -2.14228564e+00   3.1923e-02  37.76
 GE16     1.18e+02   1.35e+02  -1.76663611e+05   7.01492633e+00   2.8186e-02  37.68
 GE17     1.18e+02   1.35e+02  -1.76672095e+05  -8.48372255e+00   3.0060e-02  37.67
 GE18     1.18e+02   1.34e+02  -1.76662563e+05   9.53168235e+00   2.5269e-02  37.36
 GE19     1.18e+02   1.33e+02  -1.76668219e+05  -5.65646890e+00   2.4491e-02  37.07
 GE20     1.18e+02   1.45e+02  -1.76696993e+05  -2.87738977e+01   6.0420e-02  37.52
 GE21     1.18e+02   1.43e+02  -1.76666840e+05   3.01534432e+01   4.9211e-02  37.73
 GE22     1.18e+02   1.43e+02  -1.76664272e+05   2.56756846e+00   4.9299e-02  37.89
 GE23     1.17e+02   1.41e+02  -1.76666612e+05  -2.34016419e+00   4.7075e-02  37.59
 GE24     1.18e+02   1.43e+02  -1.76659125e+05   7.48705256e+00   4.9018e-02  37.74
 GE25     1.18e+02   1.43e+02  -1.76654931e+05   4.19416951e+00   4.8105e-02  37.68
 GE26     1.18e+02   1.44e+02  -1.76657723e+05  -2.79221166e+00   5.0020e-02  37.61
 GE27     1.18e+02   1.43e+02  -1.76663344e+05  -5.62093208e+00   5.4122e-02  37.65
 GE28     1.18e+02   1.44e+02  -1.76684379e+05  -2.10343151e+01   5.1398e-02  37.77
 GE29     1.17e+02   1.58e+02  -1.76735998e+05  -5.16195471e+01   1.0614e-01  37.79
 GE30     1.14e+02   1.58e+02  -1.76685125e+05   5.08735483e+01   1.1861e-01  37.59
 GE31     1.16e+02   1.61e+02  -1.76670516e+05   1.46085928e+01   9.0367e-02  37.71
 GE32     1.18e+02   1.66e+02  -1.76638914e+05   3.16024701e+01   8.4669e-02  37.92
 GE33     1.16e+02   1.68e+02  -1.76641979e+05  -3.06522874e+00   9.5521e-02  37.56
 GE34     1.17e+02   1.68e+02  -1.76643838e+05  -1.85943441e+00   9.1984e-02  37.68
 GE35     1.16e+02   1.74e+02  -1.76648351e+05  -4.51276196e+00   1.0693e-01  37.80
 GE36     1.16e+02   1.77e+02  -1.76596328e+05   5.20225738e+01   1.0888e-01  37.73
 GE37     1.17e+02   1.69e+02  -1.76685102e+05  -8.87734773e+01   9.9448e-02  37.73
 GE38     1.15e+02   1.83e+02  -1.76805927e+05  -1.20825057e+02   1.7974e-01  37.69
 GE39     1.14e+02   1.90e+02  -1.76690155e+05   1.15771950e+02   1.6777e-01  37.96
 GE40     9.51e+01   1.77e+02  -1.76594258e+05   9.58969244e+01   1.9087e-01  37.61
 GE41     1.10e+02   1.80e+02  -1.76626635e+05  -3.23772535e+01   1.5754e-01  37.67
 GE42     1.14e+02   1.72e+02  -1.76682610e+05  -5.59747899e+01   1.2845e-01  37.80
 GE43     1.14e+02   1.69e+02  -1.76647108e+05   3.55025677e+01   1.0928e-01  37.55
 GE44     1.14e+02   1.80e+02  -1.76638555e+05   8.55292334e+00   1.0711e-01  37.71
 GE45     1.14e+02   1.82e+02  -1.76609509e+05   2.90457937e+01   1.1130e-01  37.81
 GE46     1.14e+02   1.84e+02  -1.76614931e+05  -5.42205582e+00   1.1060e-01  37.69
 GE47     1.14e+02   2.01e+02  -1.76650464e+05  -3.55328258e+01   1.6021e-01  37.76
 GE48     1.13e+02   2.13e+02  -1.76628998e+05   2.14651888e+01   1.7829e-01  37.68
 GE49     1.07e+02   2.07e+02  -1.76471755e+05   1.57243573e+02   1.7852e-01  37.64
 GE50     5.01e+01   1.37e+02  -1.76366754e+05   1.05001086e+02   2.7164e-01  37.72
 GE51     1.01e+02   1.83e+02  -1.76595472e+05  -2.28718351e+02   1.5838e-01  37.68
 GE52     1.08e+02   1.92e+02  -1.76617151e+05  -2.16788579e+01   1.3561e-01  37.75
 GE53     1.08e+02   2.18e+02  -1.76529916e+05   8.72353041e+01   1.9107e-01  37.46
 GE54     1.06e+02   2.27e+02  -1.76551784e+05  -2.18678615e+01   2.0960e-01  37.75
 GE55     1.07e+02   2.16e+02  -1.76616263e+05  -6.44791902e+01   2.0339e-01  37.98
 GE56     9.56e+01   2.81e+02  -1.76678984e+05  -6.27210453e+01   3.0892e-01  37.54
 GE57     8.68e+01   2.65e+02  -1.76669330e+05   9.65346291e+00   3.0150e-01  37.75
 GE58     9.05e+01   2.39e+02  -1.76593966e+05   7.53643910e+01   2.2461e-01  37.68
 GE59     9.70e+01   2.40e+02  -1.76589156e+05   4.81004671e+00   2.3357e-01  37.68
 GE60     1.84e+01   8.71e+01  -1.75382174e+05   1.20698223e+03   3.1663e-01  37.65
 GE61     5.27e+01   1.59e+02  -1.76421389e+05  -1.03921570e+03   3.1658e-01  37.64
 GE62     1.83e+01   1.60e+02  -1.76467075e+05  -4.56851486e+01   3.5313e-01  37.78
 GE63     6.88e+01   3.16e+02  -1.76847053e+05  -3.79978351e+02   4.0874e-01  37.56
 GE64     7.22e+01   2.56e+02  -1.76710140e+05   1.36912578e+02   2.7941e-01  37.76
 GE65     7.61e+01   3.12e+02  -1.76684956e+05   2.51842363e+01   3.8929e-01  37.92
 GE66     7.23e+01   2.69e+02  -1.76590061e+05   9.48951315e+01   2.9115e-01  37.57
 GE67     7.31e+01   3.28e+02  -1.76521139e+05   6.89223018e+01   4.0387e-01  37.74
 GE68     6.11e+01   3.20e+02  -1.76553535e+05  -3.23964310e+01   4.4944e-01  37.64
 GE69     4.93e+01   3.20e+02  -1.76061428e+05   4.92107270e+02   4.5833e-01  37.63
 GE70     1.69e+00   4.50e+01  -1.74147863e+05   1.91356486e+03   4.0760e-01  37.70
 GE71     5.17e+00   8.57e+01  -1.75510728e+05  -1.36286554e+03   4.1055e-01  37.72
 GE72     4.69e+00   5.84e+01  -1.76216227e+05  -7.05498579e+02   3.3757e-01  37.80
 GE73     3.81e+01   3.33e+02  -1.76680071e+05  -4.63844173e+02   4.6685e-01  37.61
 GE74     2.10e+01   2.10e+02  -1.76773031e+05  -9.29599124e+01   3.3071e-01  37.79
 GE75     3.05e+01   2.29e+02  -1.76636371e+05   1.36660509e+02   2.9918e-01  37.92
 GE76     2.07e+01   2.60e+02  -1.76843894e+05  -2.07523037e+02   4.9827e-01  37.55
 GE77     1.86e+01   2.56e+02  -1.76711481e+05   1.32412761e+02   4.6720e-01  37.29
 GE78     1.64e+01   2.71e+02  -1.76534486e+05   1.76994753e+02   4.3011e-01  37.18
 GE79     1.17e+01   2.83e+02  -1.76595485e+05  -6.09989879e+01   4.2792e-01  37.76
 GE80     3.23e+00   7.28e+01  -1.74628508e+05   1.96697766e+03   3.2121e-01  37.64
 GE81    -5.83e-02   3.94e+01  -1.75154223e+05  -5.25715762e+02   3.8682e-01  37.64
 GE82    -3.09e-02   3.92e+01  -1.76228799e+05  -1.07457567e+03   3.3010e-01  37.63
 GE83     1.57e+01   2.37e+02  -1.76732998e+05  -5.04198649e+02   4.3457e-01  37.66
 GE84     1.70e+01   2.41e+02  -1.76683334e+05   4.96632190e+01   5.4509e-01  37.78
 GE85     5.82e+00   1.79e+02  -1.77008494e+05  -3.25159176e+02   4.0350e-01  37.53
 GE86     7.58e+00   2.19e+02  -1.76833671e+05   1.74822352e+02   5.0839e-01  37.75
 GE87     4.22e+00   1.94e+02  -1.76793939e+05   3.97318960e+01   3.2406e-01  37.97
 GE88     1.78e+00   2.29e+02  -1.76439626e+05   3.54313562e+02   4.4497e-01  37.56
 GE89     1.17e+00   1.68e+02  -1.76025406e+05   4.14219821e+02   3.9846e-01  37.74
 GE90     1.96e-03   2.98e+01  -1.74277344e+05   1.74806160e+03   3.7561e-01  37.65
 GE91     7.28e-01   4.52e+01  -1.75429093e+05  -1.15174892e+03   3.6058e-01  37.65
 GE92     7.51e-02   3.40e+01  -1.76360288e+05  -9.31195181e+02   3.1314e-01  37.71
 GE93     2.89e+00   1.39e+02  -1.76834314e+05  -4.74026000e+02   5.6846e-01  37.69
 GE94     2.31e+00   1.53e+02  -1.76718059e+05   1.16254955e+02   3.4017e-01  37.78
 GE95     1.27e+00   1.51e+02  -1.76654691e+05   6.33689270e+01   4.0294e-01  37.51
 GE96     1.46e+00   1.54e+02  -1.76556981e+05   9.77092063e+01   3.7801e-01  37.81
 GE97    -5.05e-02   1.24e+02  -1.76815270e+05  -2.58288297e+02   4.1757e-01  37.94
 GE98    -1.01e-02   1.24e+02  -1.76678999e+05   1.36270906e+02   2.8600e-01  37.55
 GE99    -3.66e-01   1.13e+02  -1.77125023e+05  -4.46024362e+02   3.3397e-01  37.70
 GE100    2.89e-01   3.28e+01  -1.73700989e+05   3.42403421e+03   3.2013e-01  37.77
 >> Leave SCF iteration.
 * * * * * *
 !! CONVERGENCE HAS NOT BEEN ACHIEVED !!

Expected behavior

This relaxation process should be normal

To Reproduce

Fe3C-relax-blast.tar.gz

Environment

ABACUS 3.7.5 commit 732c2b8 by intel toolchain

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).
• Assign the issue to a team member.
• 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).