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BUG: spin-polarized relax blast for Fe3C bulk when `symmetry 1`
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
Environment
ABACUS 3.7.5 commit 732c2b877 by intel toolchain
Additional Context
No response
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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
@QuantumMisaka do you mean your problem is not observed when symmetry set to 0?
@QuantumMisaka do you mean your problem is not observed when
symmetryset 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
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.
