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Error result in >3000 atoms calculation #3781
Description
Describe the bug
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
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Additional Context
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dyzheng commentedon Mar 25, 2024
@LiuXiaohui123321 are you interested to double check this problem?
dyzheng commentedon Mar 27, 2024
@Flying-dragon-boxing hello, are you interested to test this case with
ks_solver pexsi?LiuXiaohui123321 commentedon Mar 28, 2024
OK! I will try it later.
And what if the convergence process could be improved by adjusting the input parameters?
Flying-dragon-boxing commentedon Mar 29, 2024
I'll give a try, but I'm not sure if the system would converge with these parameters.
mohanchen commentedon Feb 18, 2025
The issue is too old, I will tranfer this to discussion