Error result in >3000 atoms calculation

[dyzheng]

Describe the bug

abacus-3000.zip

The result from v3.5.4 is

GE1    -6.440454e+05  0.000000e+00   1.538e-01  4.191e+02  
 GE2    4.134951e+05   1.057541e+06   8.417e-01  3.586e+02  
 GE3    -1.300041e+06  -1.713536e+06  1.083e+00  3.393e+02  
 GE4    -1.308468e+06  -8.427288e+03  1.043e+00  3.483e+02  
 GE5    -1.303265e+06  5.203007e+03   1.053e+00  3.421e+02  
 GE6    -1.303823e+06  -5.585817e+02  1.050e+00  3.399e+02  
 GE7    -1.303996e+06  -1.724329e+02  1.050e+00  3.252e+02  
 GE8    -1.304011e+06  -1.527610e+01  1.050e+00  3.364e+02  
 GE9    -3.186844e+06  -1.882833e+06  1.050e+00  3.285e+02  
 GE10   6.817788e+06   1.000463e+07   1.235e+00  3.633e+02  
 GE11   -1.473663e+06  -8.291451e+06  1.532e+00  3.290e+02  
 GE12   -1.555513e+06  -8.184958e+04  1.476e+00  3.516e+02  
 GE13   1.198071e+06   2.753584e+06   1.304e+00  3.307e+02  
 GE14   -3.226875e+06  -4.424946e+06  1.501e+00  3.437e+02  
 GE15   -3.016939e+06  2.099359e+05   1.472e+00  3.410e+02  
 GE16   -2.771010e+06  2.459294e+05   1.450e+00  3.252e+02  
 GE17   -2.496755e+06  2.742556e+05   1.413e+00  3.258e+02  
 GE18   -1.119889e+06  1.376866e+06   1.448e+00  3.241e+02  
 GE19   -8.721828e+05  2.477061e+05   1.472e+00  3.377e+02  
 GE20   -2.851023e+06  -1.978841e+06  1.339e+00  3.357e+02  
 GE21   1.300840e+06   4.151864e+06   1.360e+00  3.394e+02  
 GE22   1.103179e+06   -1.976616e+05  1.476e+00  3.287e+02  
 GE23   -1.762835e+05  -1.279462e+06  1.569e+00  3.419e+02  
 GE24   -9.013191e+05  -7.250355e+05  1.306e+00  3.482e+02  
 GE25   -8.699150e+05  3.140406e+04   1.148e+00  3.408e+02  
 GE26   -9.076820e+05  -3.776701e+04  9.707e-01  3.382e+02  
 GE27   -1.322436e+06  -4.147535e+05  1.236e+00  3.402e+02  
 GE28   -1.174547e+06  1.478890e+05   1.167e+00  3.497e+02  
 GE29   -2.419608e+05  9.325858e+05   1.115e+00  3.359e+02  
 GE30   7.446212e+05   9.865820e+05   1.447e+00  3.389e+02  
 GE31   3.449299e+05   -3.996914e+05  1.394e+00  3.240e+02  
 GE32   1.886379e+05   -1.562920e+05  1.408e+00  3.406e+02  
 GE33   -8.808984e+05  -1.069536e+06  1.064e+00  3.361e+02  
 GE34   -5.753032e+05  3.055953e+05   9.474e-01  3.407e+02  
 GE35   -5.814333e+05  -6.130137e+03  8.145e-01  3.381e+02  
 GE36   -2.306813e+05  3.507520e+05   9.731e-01  3.378e+02  
 GE37   -5.797855e+04  1.727028e+05   1.279e+00  3.343e+02  
 GE38   -1.014291e+06  -9.563126e+05  8.085e-01  3.559e+02  
 GE39   -3.908884e+05  6.234028e+05   1.335e+00  3.389e+02  
 GE40   -7.369982e+05  -3.461099e+05  8.236e-01  3.254e+02  
 GE41   -7.797875e+05  -4.278932e+04  1.332e+00  3.479e+02  
 GE42   -9.789806e+05  -1.991930e+05  9.116e-01  3.372e+02  
 GE43   -9.848402e+05  -5.859620e+03  9.782e-01  3.329e+02  
 GE44   -8.238797e+05  1.609605e+05   1.010e+00  3.375e+02  
 GE45   2.128812e+06   2.952692e+06   8.360e-01  3.333e+02  
 GE46   -8.063754e+05  -2.935188e+06  1.520e+00  3.471e+02  
 GE47   -9.807283e+05  -1.743529e+05  1.368e+00  3.341e+02  
 GE48   -7.859965e+05  1.947318e+05   1.123e+00  3.418e+02  
 GE49   -7.306655e+05  5.533102e+04   9.847e-01  3.319e+02  
 GE50   -3.055229e+05  4.251425e+05   1.010e+00  3.350e+02

The result from v3.4.0 is

 GE1    -6.480131e+05  0.000000e+00   1.538e-01  2.237e+02  
 GE2    -6.299963e+05  1.801683e+04   1.754e-01  1.900e+02  
 GE3    -6.293525e+05  6.438664e+02   3.870e-01  1.911e+02  
 GE4    -6.436661e+05  -1.431361e+04  1.972e-01  1.906e+02  
 GE5    -6.344010e+05  9.265047e+03   1.870e-01  1.907e+02  
 GE6    -6.500701e+05  -1.566913e+04  4.247e-01  1.906e+02  
 GE7    -6.542927e+05  -4.222590e+03  2.325e-01  1.907e+02  
 GE8    -6.525758e+05  1.716961e+03   2.112e-01  1.908e+02  
 GE9    -6.489980e+05  3.577807e+03   1.826e-01  1.904e+02  
 GE10   -6.470763e+05  1.921638e+03   1.493e-01  1.907e+02  
 GE11   -6.441354e+05  2.940967e+03   1.157e-01  1.909e+02  
 GE12   -6.441830e+05  -4.760518e+01  3.198e-01  1.909e+02  
 GE13   -6.509377e+05  -6.754760e+03  1.477e-01  1.908e+02  
 GE14   -6.463874e+05  4.550289e+03   1.422e-01  1.907e+02  
 GE15   -6.491086e+05  -2.721168e+03  8.095e-02  1.906e+02  
 GE16   -6.446909e+05  4.417715e+03   2.436e-01  1.905e+02  
 GE17   -6.471561e+05  -2.465262e+03  7.864e-02  1.910e+02  
 GE18   -6.390679e+05  8.088219e+03   1.197e-01  1.911e+02  
 GE19   -6.457926e+05  -6.724714e+03  4.190e-01  1.910e+02  
 GE20   -6.527199e+05  -6.927286e+03  1.809e-01  1.903e+02  
 GE21   -6.507219e+05  1.997993e+03   1.836e-01  1.905e+02  
 GE22   -6.497713e+05  9.506595e+02   1.372e-01  1.906e+02  
 GE23   -6.473082e+05  2.463041e+03   1.071e-01  1.903e+02  
 GE24   -6.489691e+05  -1.660845e+03  4.681e-02  1.901e+02  
 GE25   -6.404543e+05  8.514801e+03   2.876e-01  1.908e+02  
 GE26   -6.473786e+05  -6.924321e+03  7.485e-02  1.906e+02  
 GE27   -6.466009e+05  7.777165e+02   7.510e-02  1.908e+02  
 GE28   -6.488977e+05  -2.296835e+03  1.122e-01  1.903e+02  
 GE29   -6.464712e+05  2.426468e+03   8.056e-02  1.907e+02  
 GE30   -6.481776e+05  -1.706370e+03  9.349e-02  1.907e+02  
 GE31   -6.485476e+05  -3.699801e+02  4.554e-02  1.903e+02  
 GE32   -6.486647e+05  -1.171175e+02  4.255e-02  1.905e+02  
 GE33   -6.485745e+05  9.023178e+01   6.447e-02  1.902e+02  
 GE34   -6.479661e+05  6.084017e+02   5.394e-02  1.904e+02  
 GE35   -6.480757e+05  -1.096190e+02  3.947e-02  1.907e+02  
 GE36   -6.486711e+05  -5.954335e+02  5.496e-02  1.907e+02  
 GE37   -6.478071e+05  8.640277e+02   5.454e-02  1.904e+02  
 GE38   -6.480164e+05  -2.093088e+02  3.834e-02  1.905e+02  
 GE39   -6.481126e+05  -9.620436e+01  4.776e-02  1.905e+02  
 GE40   -6.484757e+05  -3.630671e+02  2.094e-02  1.906e+02  
 GE41   -6.483596e+05  1.160510e+02   4.063e-02  1.902e+02  
 GE42   -6.484671e+05  -1.074420e+02  2.096e-02  1.902e+02  
 GE43   -6.481955e+05  2.715585e+02   3.340e-02  1.906e+02  
 GE44   -6.484224e+05  -2.269275e+02  2.228e-02  1.912e+02  
 GE45   -6.484192e+05  3.212463e+00   1.898e-02  1.912e+02  
 GE46   -6.484566e+05  -3.740759e+01  1.778e-02  1.908e+02  
 GE47   -6.485315e+05  -7.487356e+01  3.171e-02  1.910e+02  
 GE48   -6.486437e+05  -1.121695e+02  4.102e-02  1.902e+02  
 GE49   -6.486152e+05  2.848299e+01   5.552e-02  1.911e+02  
 GE50   -6.486411e+05  -2.588443e+01  5.103e-02  1.909e+02  

The both results from v3.5.4 and v3.4.0 are unacceptable.

Expected behavior

Converge rapidly and energy has small oscillation.

To Reproduce

No response

Environment

No response

Additional Context

No response

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[dyzheng]

@LiuXiaohui123321 are you interested to double check this problem?

[dyzheng]

@Flying-dragon-boxing hello, are you interested to test this case with ks_solver pexsi?

[LiuXiaohui123321]

@LiuXiaohui123321 are you interested to double check this problem?

OK! I will try it later.
And what if the convergence process could be improved by adjusting the input parameters?

[Flying-dragon-boxing]

@Flying-dragon-boxing hello, are you interested to test this case with ks_solver pexsi?

I'll give a try, but I'm not sure if the system would converge with these parameters.

@LiuXiaohui123321 are you interested to double check this problem?

OK! I will try it later. And what if the convergence process could be improved by adjusting the input parameters?

[mohanchen]

The issue is too old, I will tranfer this to discussion