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

[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

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[QuantumMisaka]

This problem seems to from symmetry 1：

(base) liuzq@amd-cpu:~/WORK/FeCx_cr/src/204$ grep "POINT GROUP"  OUT.ABACUS/running_cell-relax.log 
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = C_3
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = D_3
              PURE POINT GROUP OPERATIONS = 1
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = D_3
              PURE POINT GROUP OPERATIONS = 1
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = D_3
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = D_3
              PURE POINT GROUP OPERATIONS = 1
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = D_3
              PURE POINT GROUP OPERATIONS = 1
              PURE POINT GROUP OPERATIONS = 1
                              POINT GROUP = C_1
               POINT GROUP IN SPACE GROUP = D_3

[kirk0830]

@QuantumMisaka do you mean your problem is not observed when symmetry set to 0?

[QuantumMisaka]

@QuantumMisaka do you mean your problem is not observed when symmetry set to 0?

Yes. When setting symmetry 0, or use the STRU_ION_D just 1 step before relax blast as input do to relaxation, the relax process is normal without any blast

[dyzheng]

@19hello can you update for this issue?

[19hello]

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 method.

[19hello]