Skip to content

Bug: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2#3328

Merged
WHUweiqingzhou merged 4 commits intodeepmodeling:developfrom
WHUweiqingzhou:fix_metagga_nspin2
Dec 12, 2023
Merged

Bug: Fix convergence problem of spin-polarized metaGGA calculation for nspin=2#3328
WHUweiqingzhou merged 4 commits intodeepmodeling:developfrom
WHUweiqingzhou:fix_metagga_nspin2

Conversation

@WHUweiqingzhou
Copy link
Collaborator

@WHUweiqingzhou WHUweiqingzhou commented Dec 12, 2023 •
edited
Loading

Fix #3260 and #3146, in which scan calculation.

What's changed?

  1. fix set-zero problem in psiToRho()
  2. fix possible memory leak in mix_rho()
  3. refactor set_mixing() and mix_reset()

After this PR, convergence problem of spin-polarized metaGGA calculation is almost solved.

kirk0830
kirk0830 approved these changes Dec 12, 2023
View reviewed changes
Copy link
Collaborator

@kirk0830 kirk0830 left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I see, undefined behavior(s) eliminated

@WHUweiqingzhou WHUweiqingzhou mentioned this pull request Dec 12, 2023
Closed
16 tasks
@QuantumMisaka
Copy link
Collaborator

QuantumMisaka commented Dec 12, 2023

I've test the performance of this repository on Fe-bcc and C-diamond system, which both have good convergence performance.

For C-diamond, the TMAG and AMAG after converge to scf_thr 1e-7 is 1e-15 and 1e-14, which is consistent to HSE result and the system property itself. Also. cell-relax can be done by SCAN now after the stress tensor can be calculated.

For Fe-bcc, if mixing_tau 0, the SCF process can quickly converge to scf_thr 1e-7 within 17 electronic steps, but EDIFF will range from 5E-3 to 1E-5. However, if mixing_tau 1, the SCF process can converge to scf_thr 1e-7 within 24 electronic steps with the EDIFF lower than 1e-9. Both SCF will give TMAG and AMAG different from PBE, which is 5.30 and 5.58 respectively.

One more thing to notice is that if I set scf_thr 1e-9 for Fe-bcc system, the SCF DRHO will oscillate no matter mixing_tau is 0 or 1: the block below is for mixing_tau 0

 GE1    4.30e+00  4.31e+00  -6.439005e+03  0.000000e+00   5.257e-02  5.630e+00  
 GE2    4.93e+00  5.17e+00  -6.439219e+03  -2.142789e-01  2.336e-02  4.291e+00  
 GE3    5.30e+00  5.50e+00  -6.438869e+03  3.501500e-01   1.273e-02  4.334e+00  
 GE4    5.31e+00  5.60e+00  -6.438513e+03  3.564974e-01   1.292e-02  4.277e+00  
 GE5    5.30e+00  5.58e+00  -6.438786e+03  -2.736265e-01  1.782e-03  4.276e+00  
 GE6    5.30e+00  5.58e+00  -6.438710e+03  7.584603e-02   1.111e-03  4.251e+00  
 GE7    5.30e+00  5.58e+00  -6.438706e+03  4.095245e-03   4.490e-04  4.253e+00  
 GE8    5.30e+00  5.57e+00  -6.438689e+03  1.739089e-02   3.671e-04  4.224e+00  
 GE9    5.30e+00  5.58e+00  -6.438677e+03  1.194624e-02   2.838e-04  4.246e+00  
 GE10   5.30e+00  5.58e+00  -6.438700e+03  -2.319821e-02  3.754e-05  4.251e+00  
 GE11   5.30e+00  5.58e+00  -6.438692e+03  7.881105e-03   2.911e-05  4.305e+00  
 GE12   5.30e+00  5.58e+00  -6.438693e+03  -5.485388e-04  5.286e-06  4.268e+00  
 GE13   5.30e+00  5.58e+00  -6.438692e+03  3.838271e-04   1.151e-06  4.269e+00  
 GE14   5.30e+00  5.58e+00  -6.438693e+03  -1.703063e-04  4.911e-07  4.255e+00  
 GE15   5.30e+00  5.58e+00  -6.438692e+03  9.973253e-06   4.836e-07  4.265e+00  
 GE16   5.30e+00  5.58e+00  -6.438692e+03  1.902099e-05   2.500e-07  4.280e+00  
 GE17   5.30e+00  5.58e+00  -6.438692e+03  -2.134255e-05  3.494e-08  4.281e+00  
 GE18   5.30e+00  5.58e+00  -6.438692e+03  6.228138e-06   1.365e-08  4.261e+00  
 GE19   5.30e+00  5.58e+00  -6.438692e+03  9.905952e-07   2.728e-09  4.270e+00  
 GE20   5.30e+00  5.58e+00  -6.438698e+03  -5.687219e-03  1.331e-09  4.321e+00  
 GE21   5.30e+00  5.58e+00  -6.438697e+03  1.572126e-03   2.258e-05  4.269e+00  
 GE22   5.30e+00  5.58e+00  -6.438692e+03  4.224878e-03   2.419e-05  4.288e+00  
 GE23   5.30e+00  5.58e+00  -6.438694e+03  -1.675138e-03  2.168e-06  4.292e+00  
 GE24   5.30e+00  5.58e+00  -6.438693e+03  1.455033e-03   1.463e-07  4.309e+00  
 GE25   5.30e+00  5.58e+00  -6.438704e+03  -1.146734e-02  1.285e-08  4.336e+00  
 GE26   5.30e+00  5.58e+00  -6.438701e+03  3.098294e-03   4.501e-05  4.322e+00  
 GE27   5.30e+00  5.58e+00  -6.438704e+03  -3.069259e-03  4.501e-05  4.255e+00  
 GE28   5.30e+00  5.58e+00  -6.438710e+03  -5.974854e-03  4.505e-05  4.248e+00  
 GE29   5.30e+00  5.58e+00  -6.438711e+03  -1.279737e-03  9.349e-05  4.298e+00  
 GE30   5.30e+00  5.58e+00  -6.438708e+03  3.180514e-03   1.216e-04  4.252e+00  
 GE31   5.30e+00  5.58e+00  -6.438716e+03  -8.290083e-03  9.538e-05  4.285e+00  
 GE32   5.30e+00  5.58e+00  -6.438708e+03  8.147041e-03   1.217e-04  4.484e+00  
 GE33   5.30e+00  5.58e+00  -6.438706e+03  2.432467e-03   9.539e-05  4.270e+00  
 GE34   5.30e+00  5.58e+00  -6.438908e+03  -2.025332e-01  4.773e-05  4.312e+00  
 GE35   5.30e+00  5.58e+00  -6.438898e+03  1.083940e-02   1.874e-04  4.298e+00  
 GE36   5.30e+00  5.58e+00  -6.438905e+03  -7.524852e-03  1.875e-04  4.317e+00  
 GE37   5.30e+00  5.58e+00  -6.438902e+03  3.537695e-03   1.857e-04  4.287e+00  
 GE38   5.30e+00  5.58e+00  -6.438907e+03  -5.384806e-03  1.609e-04  4.306e+00  
 GE39   5.30e+00  5.58e+00  -6.438899e+03  7.789135e-03   1.805e-04  4.295e+00  
 GE40   5.30e+00  5.58e+00  -6.438907e+03  -8.180462e-03  1.483e-04  4.296e+00  
 GE41   5.30e+00  5.58e+00  -6.438904e+03  3.606083e-03   1.653e-04  4.242e+00  
 GE42   5.30e+00  5.58e+00  -6.438905e+03  -1.776044e-03  1.581e-04  4.296e+00  
 GE43   5.30e+00  5.58e+00  -6.438905e+03  3.602165e-04   1.586e-04  4.294e+00  
 GE44   5.30e+00  5.58e+00  -6.438899e+03  6.107348e-03   2.925e-04  4.310e+00  
 GE45   5.30e+00  5.58e+00  -6.438905e+03  -5.792733e-03  3.008e-04  4.262e+00  
 GE46   5.30e+00  5.58e+00  -6.438905e+03  -6.449530e-04  2.926e-04  4.372e+00  
 GE47   5.30e+00  5.58e+00  -6.438907e+03  -1.452195e-03  2.474e-04  4.290e+00  
 GE48   5.30e+00  5.58e+00  -6.438905e+03  1.405339e-03   2.337e-04  4.306e+00  
 GE49   5.30e+00  5.58e+00  -6.438907e+03  -1.974678e-03  1.669e-04  4.305e+00  
 GE50   5.30e+00  5.58e+00  -6.438912e+03  -4.213705e-03  2.044e-05  4.281e+00  
 GE51   5.30e+00  5.58e+00  -6.438903e+03  8.637301e-03   1.032e-05  4.326e+00  
 GE52   5.30e+00  5.58e+00  -6.438902e+03  6.201844e-04   1.518e-05  4.280e+00  
 GE53   5.30e+00  5.58e+00  -6.438903e+03  -2.338868e-04  2.079e-05  4.290e+00  
 GE54   5.30e+00  5.58e+00  -6.438900e+03  2.189516e-03   1.148e-05  4.278e+00  
 GE55   5.30e+00  5.58e+00  -6.438901e+03  -6.504673e-04  1.658e-05  4.332e+00  
 GE56   5.30e+00  5.58e+00  -6.438901e+03  5.444177e-04   1.196e-05  4.304e+00  
 GE57   5.30e+00  5.58e+00  -6.438900e+03  8.868695e-04   1.100e-05  4.323e+00  
 GE58   5.30e+00  5.58e+00  -6.438900e+03  -3.215980e-04  1.314e-05  4.245e+00  
 GE59   5.30e+00  5.58e+00  -6.438900e+03  2.842258e-04   1.350e-05  4.293e+00  
 GE60   5.30e+00  5.58e+00  -6.438900e+03  1.046272e-04   1.132e-05  4.281e+00  
 GE61   5.30e+00  5.58e+00  -6.438900e+03  -3.801941e-05  9.701e-06  4.364e+00  
 GE62   5.30e+00  5.58e+00  -6.438900e+03  -6.462221e-05  9.699e-06  4.296e+00  
 GE63   5.30e+00  5.58e+00  -6.438900e+03  -8.337405e-05  1.195e-05  4.276e+00  
 GE64   5.30e+00  5.58e+00  -6.438853e+03  4.681163e-02   7.410e-06  4.439e+00  
 GE65   5.30e+00  5.58e+00  -6.438853e+03  -1.304381e-04  1.615e-05  4.315e+00  
 GE66   5.30e+00  5.58e+00  -6.438807e+03  4.595361e-02   1.636e-05  4.355e+00  
 GE67   5.30e+00  5.58e+00  -6.438854e+03  -4.645051e-02  2.885e-05  4.307e+00  
 GE68   5.30e+00  5.58e+00  -6.438853e+03  3.888838e-04   1.904e-05  4.315e+00  
 GE69   5.30e+00  5.58e+00  -6.438807e+03  4.621362e-02   1.417e-05  4.344e+00  
 GE70   5.30e+00  5.58e+00  -6.438761e+03  4.626742e-02   2.832e-05  4.307e+00  
 GE71   5.30e+00  5.58e+00  -6.438761e+03  1.484446e-04   3.297e-05  4.316e+00  
 GE72   5.30e+00  5.58e+00  -6.438853e+03  -9.255522e-02  3.283e-05  4.311e+00  
 GE73   5.30e+00  5.58e+00  -6.438807e+03  4.600271e-02   1.417e-05  4.316e+00  
 GE74   5.30e+00  5.58e+00  -6.438807e+03  -1.637388e-04  2.862e-05  4.306e+00  
 GE75   5.30e+00  5.58e+00  -6.438807e+03  1.281834e-04   2.885e-05  4.314e+00  
 GE76   5.30e+00  5.58e+00  -6.438854e+03  -4.651681e-02  2.899e-05  4.313e+00  
 GE77   5.30e+00  5.58e+00  -6.438761e+03  9.245681e-02   1.879e-05  4.271e+00  
 GE78   5.30e+00  5.58e+00  -6.438715e+03  4.656772e-02   3.261e-05  4.287e+00  
 GE79   5.30e+00  5.58e+00  -6.438715e+03  9.922492e-05   3.620e-05  4.300e+00  
 GE80   5.30e+00  5.58e+00  -6.438715e+03  -9.254265e-05  3.650e-05  4.269e+00  
 GE81   5.30e+00  5.58e+00  -6.438807e+03  -9.251206e-02  3.678e-05  4.302e+00  
 GE82   5.30e+00  5.58e+00  -6.438905e+03  -9.740356e-02  2.815e-05  4.283e+00  
 GE83   5.30e+00  5.58e+00  -6.438850e+03  5.429091e-02   7.342e-05  4.323e+00  
 GE84   5.30e+00  5.58e+00  -6.438857e+03  -6.721703e-03  2.587e-05  4.381e+00  
 GE85   5.30e+00  5.58e+00  -6.438854e+03  3.428539e-03   1.615e-05  4.378e+00  
 GE86   5.30e+00  5.58e+00  -6.438854e+03  -1.487626e-04  1.629e-05  4.374e+00  
 GE87   5.30e+00  5.58e+00  -6.438900e+03  -4.594547e-02  1.656e-05  4.274e+00  
 GE88   5.30e+00  5.58e+00  -6.438900e+03  1.361788e-04   5.078e-05  4.330e+00  
 GE89   5.30e+00  5.58e+00  -6.438854e+03  4.596074e-02   3.593e-05  4.335e+00  
 GE90   5.30e+00  5.58e+00  -6.438900e+03  -4.618072e-02  1.544e-05  4.269e+00  
 GE91   5.30e+00  5.58e+00  -6.438715e+03  1.852276e-01   1.000e-05  4.277e+00  
 GE92   5.30e+00  5.58e+00  -6.438715e+03  -2.086046e-04  3.636e-05  4.265e+00  
 GE93   5.30e+00  5.58e+00  -6.438807e+03  -9.235469e-02  3.583e-05  4.343e+00  
 GE94   5.30e+00  5.58e+00  -6.438807e+03  -6.527666e-05  2.698e-05  4.344e+00  
 GE95   5.30e+00  5.58e+00  -6.438715e+03  9.250588e-02   2.778e-05  4.235e+00  
 GE96   5.30e+00  5.58e+00  -6.438807e+03  -9.254878e-02  3.807e-05  4.515e+00  
 GE97   5.30e+00  5.58e+00  -6.438900e+03  -9.241901e-02  3.253e-05  4.255e+00  
 GE98   5.30e+00  5.58e+00  -6.438715e+03  1.849927e-01   7.895e-06  4.356e+00  
 GE99   5.30e+00  5.58e+00  -6.438715e+03  -9.979785e-05  3.593e-05  4.416e+00  
 GE100  5.30e+00  5.58e+00  -6.438715e+03  1.082019e-04   3.616e-05  4.335e+00  
 GE101  5.30e+00  5.58e+00  -6.438715e+03  -5.482332e-05  3.625e-05  4.422e+00  
 GE102  5.30e+00  5.58e+00  -6.438715e+03  1.169802e-05   3.625e-05  4.359e+00  
 GE103  5.30e+00  5.58e+00  -6.438715e+03  -3.416105e-06  3.628e-05  4.390e+00  
 GE104  5.30e+00  5.58e+00  -6.438807e+03  -9.243841e-02  3.646e-05  4.326e+00  
 GE105  5.30e+00  5.58e+00  -6.438715e+03  9.248581e-02   2.680e-05  4.305e+00  
 GE106  5.30e+00  5.58e+00  -6.438854e+03  -1.390972e-01  3.636e-05  4.370e+00  
 GE107  5.30e+00  5.58e+00  -6.438900e+03  -4.592591e-02  1.814e-05  4.369e+00  
 GE108  5.30e+00  5.58e+00  -6.438807e+03  9.262264e-02   2.585e-05  4.364e+00  
 GE109  5.30e+00  5.58e+00  -6.438807e+03  -3.240177e-04  2.221e-05  4.330e+00  
 GE110  5.30e+00  5.58e+00  -6.438807e+03  1.893276e-04   2.216e-05  4.345e+00  
 GE111  5.30e+00  5.58e+00  -6.438807e+03  -1.190683e-05  2.369e-05  4.408e+00  
 GE112  5.30e+00  5.58e+00  -6.438853e+03  -4.600279e-02  2.315e-05  4.352e+00  
 GE113  5.30e+00  5.58e+00  -6.438900e+03  -4.639946e-02  3.212e-05  4.325e+00  
 GE114  5.30e+00  5.58e+00  -6.438715e+03  1.847169e-01   4.237e-05  4.319e+00  
 GE115  5.30e+00  5.58e+00  -6.438715e+03  7.417799e-05   4.099e-05  4.356e+00  
 GE116  5.30e+00  5.58e+00  -6.438715e+03  1.613780e-04   4.095e-05  4.343e+00  
 GE117  5.30e+00  5.58e+00  -6.438807e+03  -9.244078e-02  3.867e-05  4.336e+00  
 GE118  5.30e+00  5.58e+00  -6.438715e+03  9.248622e-02   3.108e-05  4.333e+00  
 GE119  5.30e+00  5.58e+00  -6.438807e+03  -9.261374e-02  3.811e-05  4.329e+00  
 GE120  5.30e+00  5.58e+00  -6.438807e+03  1.673054e-04   3.386e-05  4.347e+00  
 GE121  5.30e+00  5.58e+00  -6.438808e+03  -5.821226e-04  2.978e-05  4.332e+00  
 GE122  5.30e+00  5.58e+00  -6.438807e+03  1.198272e-04   3.343e-05  4.380e+00  
 GE123  5.30e+00  5.58e+00  -6.438715e+03  9.271969e-02   3.864e-05  4.244e+00  
 GE124  5.30e+00  5.58e+00  -6.438761e+03  -4.661083e-02  2.051e-05  4.303e+00  
 GE125  5.30e+00  5.58e+00  -6.438715e+03  4.679846e-02   2.739e-05  4.324e+00  
 GE126  5.30e+00  5.58e+00  -6.438714e+03  1.373651e-04   1.389e-05  4.370e+00  
 GE127  5.30e+00  5.58e+00  -6.438715e+03  -2.032172e-04  1.534e-05  4.264e+00  
 GE128  5.30e+00  5.58e+00  -6.438715e+03  -8.531510e-05  1.769e-05  4.350e+00  
 GE129  5.30e+00  5.58e+00  -6.438715e+03  -7.129205e-05  2.459e-05  4.279e+00  
 GE130  5.30e+00  5.58e+00  -6.438715e+03  1.034052e-04   2.638e-05  4.430e+00  
 GE131  5.30e+00  5.58e+00  -6.438715e+03  1.173838e-04   2.139e-05  4.317e+00  
 GE132  5.30e+00  5.58e+00  -6.438714e+03  1.864948e-04   1.081e-05  4.347e+00  
 GE133  5.30e+00  5.58e+00  -6.438715e+03  -2.544917e-04  1.025e-05  4.339e+00  
 GE134  5.30e+00  5.58e+00  -6.438900e+03  -1.850242e-01  1.027e-05  4.313e+00  
 GE135  5.30e+00  5.58e+00  -6.438900e+03  -1.887060e-04  5.550e-05  4.302e+00  
 GE136  5.30e+00  5.58e+00  -6.438900e+03  1.374563e-04   5.462e-05  4.314e+00  
 GE137  5.30e+00  5.58e+00  -6.438807e+03  9.261826e-02   5.094e-05  4.267e+00  
 GE138  5.30e+00  5.58e+00  -6.438854e+03  -4.653229e-02  4.005e-05  4.299e+00  
 GE139  5.30e+00  5.58e+00  -6.438715e+03  1.389262e-01   3.849e-05  4.418e+00  
 GE140  5.30e+00  5.58e+00  -6.438715e+03  1.148472e-04   1.081e-05  4.272e+00  
 GE141  5.30e+00  5.58e+00  -6.438715e+03  -3.757401e-05  1.035e-05  4.278e+00  
 GE142  5.30e+00  5.58e+00  -6.438715e+03  -4.789386e-05  1.080e-05  4.309e+00  
 GE143  5.30e+00  5.58e+00  -6.438715e+03  1.018266e-04   9.439e-06  4.267e+00  
 GE144  5.30e+00  5.58e+00  -6.438715e+03  -7.396860e-05  9.568e-06  4.302e+00  
 GE145  5.30e+00  5.58e+00  -6.438715e+03  8.884917e-07   1.010e-05  4.307e+00  
 GE146  5.30e+00  5.58e+00  -6.438715e+03  -9.029544e-06  1.025e-05  4.318e+00  
 GE147  5.30e+00  5.58e+00  -6.438900e+03  -1.850933e-01  1.037e-05  4.363e+00  
 GE148  5.30e+00  5.58e+00  -6.438807e+03  9.257544e-02   5.780e-05  4.307e+00  
 GE149  5.30e+00  5.58e+00  -6.438807e+03  1.022469e-04   4.856e-05  4.273e+00  
 GE150  5.30e+00  5.58e+00  -6.438808e+03  -4.696059e-04  5.781e-05  4.288e+00  
 GE151  5.30e+00  5.58e+00  -6.438807e+03  4.207170e-04   4.695e-05  4.350e+00  
 GE152  5.30e+00  5.58e+00  -6.438807e+03  1.056762e-05   3.879e-05  4.385e+00  
 GE153  5.30e+00  5.58e+00  -6.438715e+03  9.257942e-02   2.844e-05  4.339e+00  
 GE154  5.30e+00  5.58e+00  -6.438714e+03  4.093961e-05   2.289e-05  4.310e+00  
 GE155  5.30e+00  5.58e+00  -6.438715e+03  -1.369672e-04  2.504e-05  4.355e+00  
 GE156  5.30e+00  5.58e+00  -6.438715e+03  -3.815602e-05  2.482e-05  4.318e+00  
 GE157  5.30e+00  5.58e+00  -6.438715e+03  -6.429584e-05  1.801e-05  4.329e+00  
 GE158  5.30e+00  5.58e+00  -6.438715e+03  -2.989517e-04  2.123e-05  4.328e+00  
 GE159  5.30e+00  5.58e+00  -6.438715e+03  3.621238e-04   2.352e-05  4.307e+00  
 GE160  5.30e+00  5.58e+00  -6.438715e+03  -2.303941e-05  2.259e-05  4.281e+00  
 GE161  5.30e+00  5.58e+00  -6.438715e+03  3.171886e-05   2.181e-05  4.400e+00  
 GE162  5.30e+00  5.58e+00  -6.438900e+03  -1.850051e-01  2.150e-05  4.291e+00  
 GE163  5.30e+00  5.58e+00  -6.438714e+03  1.853090e-01   3.792e-05  4.417e+00  
 GE164  5.30e+00  5.58e+00  -6.438715e+03  -3.298667e-04  8.923e-06  4.302e+00  
 GE165  5.30e+00  5.58e+00  -6.438715e+03  5.259242e-05   8.754e-06  4.289e+00  
 GE166  5.30e+00  5.58e+00  -6.438715e+03  -4.037344e-05  8.359e-06  4.236e+00  
 GE167  5.30e+00  5.58e+00  -6.438715e+03  1.903322e-05   8.602e-06  4.352e+00  
 GE168  5.30e+00  5.58e+00  -6.438715e+03  -5.181574e-05  7.960e-06  4.279e+00  
 GE169  5.30e+00  5.58e+00  -6.438715e+03  2.123003e-05   7.511e-06  4.281e+00  
 GE170  5.30e+00  5.58e+00  -6.438715e+03  3.174957e-05   7.284e-06  4.365e+00  
 GE171  5.30e+00  5.58e+00  -6.438715e+03  -7.368342e-06  6.630e-06  4.323e+00  
 GE172  5.30e+00  5.58e+00  -6.438715e+03  -2.628447e-05  5.842e-06  4.285e+00  
 GE173  5.30e+00  5.58e+00  -6.438715e+03  -6.615039e-05  4.150e-06  4.327e+00  
 GE174  5.30e+00  5.58e+00  -6.438715e+03  1.463623e-04   2.143e-07  4.314e+00  
 GE175  5.30e+00  5.58e+00  -6.438715e+03  -5.757931e-05  1.714e-07  4.359e+00  
 GE176  5.30e+00  5.58e+00  -6.438715e+03  1.959857e-06   3.929e-08  4.366e+00  
 GE177  5.30e+00  5.58e+00  -6.438715e+03  -9.796285e-07  3.521e-08  4.300e+00  
 GE178  5.30e+00  5.58e+00  -6.438715e+03  1.060718e-07   1.787e-08  4.350e+00  
 GE179  5.30e+00  5.58e+00  -6.438715e+03  -2.679889e-08  7.855e-09  4.359e+00  
 GE180  5.30e+00  5.58e+00  -6.438715e+03  5.913992e-08   4.732e-09  4.323e+00  
 GE181  5.30e+00  5.58e+00  -6.438714e+03  9.925948e-04   2.498e-09  4.312e+00  
 GE182  5.30e+00  5.58e+00  -6.438714e+03  -8.065158e-04  8.943e-06  4.293e+00  
 GE183  5.30e+00  5.58e+00  -6.438714e+03  7.859321e-05   5.461e-06  4.389e+00  
 GE184  5.30e+00  5.58e+00  -6.438714e+03  6.359425e-05   1.226e-07  4.298e+00  
 GE185  5.30e+00  5.58e+00  -6.438715e+03  -3.348283e-04  2.100e-09  4.295e+00  
 GE186  5.30e+00  5.58e+00  -6.438715e+03  6.577153e-06   8.996e-10  4.319e+00

And mixing_tau 1 cannot converge to scf_thr 1e-9 within 300 electronic steps. Is that normal?

@WHUweiqingzhou WHUweiqingzhou merged commit f265fbc into deepmodeling:develop Dec 12, 2023
@WHUweiqingzhou
Copy link
Collaborator Author

WHUweiqingzhou commented Dec 12, 2023

I've test the performance of this repository on Fe-bcc and C-diamond system, which both have good convergence performance.

For C-diamond, the TMAG and AMAG after converge to scf_thr 1e-7 is 1e-15 and 1e-14, which is consistent to HSE result and the system property itself. Also. cell-relax can be done by SCAN now after the stress tensor can be calculated.

For Fe-bcc, if mixing_tau 0, the SCF process can quickly converge to scf_thr 1e-7 within 17 electronic steps, but EDIFF will range from 5E-3 to 1E-5. However, if mixing_tau 1, the SCF process can converge to scf_thr 1e-7 within 24 electronic steps with the EDIFF lower than 1e-9. Both SCF will give TMAG and AMAG different from PBE, which is 5.30 and 5.58 respectively.

One more thing to notice is that if I set scf_thr 1e-9 for Fe-bcc system, the SCF DRHO will oscillate no matter mixing_tau is 0 or 1: the block below is for mixing_tau 0

 GE1    4.30e+00  4.31e+00  -6.439005e+03  0.000000e+00   5.257e-02  5.630e+00  
 GE2    4.93e+00  5.17e+00  -6.439219e+03  -2.142789e-01  2.336e-02  4.291e+00  
 GE3    5.30e+00  5.50e+00  -6.438869e+03  3.501500e-01   1.273e-02  4.334e+00  
 GE4    5.31e+00  5.60e+00  -6.438513e+03  3.564974e-01   1.292e-02  4.277e+00  
 GE5    5.30e+00  5.58e+00  -6.438786e+03  -2.736265e-01  1.782e-03  4.276e+00  
 GE6    5.30e+00  5.58e+00  -6.438710e+03  7.584603e-02   1.111e-03  4.251e+00  
 GE7    5.30e+00  5.58e+00  -6.438706e+03  4.095245e-03   4.490e-04  4.253e+00  
 GE8    5.30e+00  5.57e+00  -6.438689e+03  1.739089e-02   3.671e-04  4.224e+00  
 GE9    5.30e+00  5.58e+00  -6.438677e+03  1.194624e-02   2.838e-04  4.246e+00  
 GE10   5.30e+00  5.58e+00  -6.438700e+03  -2.319821e-02  3.754e-05  4.251e+00  
 GE11   5.30e+00  5.58e+00  -6.438692e+03  7.881105e-03   2.911e-05  4.305e+00  
 GE12   5.30e+00  5.58e+00  -6.438693e+03  -5.485388e-04  5.286e-06  4.268e+00  
 GE13   5.30e+00  5.58e+00  -6.438692e+03  3.838271e-04   1.151e-06  4.269e+00  
 GE14   5.30e+00  5.58e+00  -6.438693e+03  -1.703063e-04  4.911e-07  4.255e+00  
 GE15   5.30e+00  5.58e+00  -6.438692e+03  9.973253e-06   4.836e-07  4.265e+00  
 GE16   5.30e+00  5.58e+00  -6.438692e+03  1.902099e-05   2.500e-07  4.280e+00  
 GE17   5.30e+00  5.58e+00  -6.438692e+03  -2.134255e-05  3.494e-08  4.281e+00  
 GE18   5.30e+00  5.58e+00  -6.438692e+03  6.228138e-06   1.365e-08  4.261e+00  
 GE19   5.30e+00  5.58e+00  -6.438692e+03  9.905952e-07   2.728e-09  4.270e+00  
 GE20   5.30e+00  5.58e+00  -6.438698e+03  -5.687219e-03  1.331e-09  4.321e+00  
 GE21   5.30e+00  5.58e+00  -6.438697e+03  1.572126e-03   2.258e-05  4.269e+00  
 GE22   5.30e+00  5.58e+00  -6.438692e+03  4.224878e-03   2.419e-05  4.288e+00  
 GE23   5.30e+00  5.58e+00  -6.438694e+03  -1.675138e-03  2.168e-06  4.292e+00  
 GE24   5.30e+00  5.58e+00  -6.438693e+03  1.455033e-03   1.463e-07  4.309e+00  
 GE25   5.30e+00  5.58e+00  -6.438704e+03  -1.146734e-02  1.285e-08  4.336e+00  
 GE26   5.30e+00  5.58e+00  -6.438701e+03  3.098294e-03   4.501e-05  4.322e+00  
 GE27   5.30e+00  5.58e+00  -6.438704e+03  -3.069259e-03  4.501e-05  4.255e+00  
 GE28   5.30e+00  5.58e+00  -6.438710e+03  -5.974854e-03  4.505e-05  4.248e+00  
 GE29   5.30e+00  5.58e+00  -6.438711e+03  -1.279737e-03  9.349e-05  4.298e+00  
 GE30   5.30e+00  5.58e+00  -6.438708e+03  3.180514e-03   1.216e-04  4.252e+00  
 GE31   5.30e+00  5.58e+00  -6.438716e+03  -8.290083e-03  9.538e-05  4.285e+00  
 GE32   5.30e+00  5.58e+00  -6.438708e+03  8.147041e-03   1.217e-04  4.484e+00  
 GE33   5.30e+00  5.58e+00  -6.438706e+03  2.432467e-03   9.539e-05  4.270e+00  
 GE34   5.30e+00  5.58e+00  -6.438908e+03  -2.025332e-01  4.773e-05  4.312e+00  
 GE35   5.30e+00  5.58e+00  -6.438898e+03  1.083940e-02   1.874e-04  4.298e+00  
 GE36   5.30e+00  5.58e+00  -6.438905e+03  -7.524852e-03  1.875e-04  4.317e+00  
 GE37   5.30e+00  5.58e+00  -6.438902e+03  3.537695e-03   1.857e-04  4.287e+00  
 GE38   5.30e+00  5.58e+00  -6.438907e+03  -5.384806e-03  1.609e-04  4.306e+00  
 GE39   5.30e+00  5.58e+00  -6.438899e+03  7.789135e-03   1.805e-04  4.295e+00  
 GE40   5.30e+00  5.58e+00  -6.438907e+03  -8.180462e-03  1.483e-04  4.296e+00  
 GE41   5.30e+00  5.58e+00  -6.438904e+03  3.606083e-03   1.653e-04  4.242e+00  
 GE42   5.30e+00  5.58e+00  -6.438905e+03  -1.776044e-03  1.581e-04  4.296e+00  
 GE43   5.30e+00  5.58e+00  -6.438905e+03  3.602165e-04   1.586e-04  4.294e+00  
 GE44   5.30e+00  5.58e+00  -6.438899e+03  6.107348e-03   2.925e-04  4.310e+00  
 GE45   5.30e+00  5.58e+00  -6.438905e+03  -5.792733e-03  3.008e-04  4.262e+00  
 GE46   5.30e+00  5.58e+00  -6.438905e+03  -6.449530e-04  2.926e-04  4.372e+00  
 GE47   5.30e+00  5.58e+00  -6.438907e+03  -1.452195e-03  2.474e-04  4.290e+00  
 GE48   5.30e+00  5.58e+00  -6.438905e+03  1.405339e-03   2.337e-04  4.306e+00  
 GE49   5.30e+00  5.58e+00  -6.438907e+03  -1.974678e-03  1.669e-04  4.305e+00  
 GE50   5.30e+00  5.58e+00  -6.438912e+03  -4.213705e-03  2.044e-05  4.281e+00  
 GE51   5.30e+00  5.58e+00  -6.438903e+03  8.637301e-03   1.032e-05  4.326e+00  
 GE52   5.30e+00  5.58e+00  -6.438902e+03  6.201844e-04   1.518e-05  4.280e+00  
 GE53   5.30e+00  5.58e+00  -6.438903e+03  -2.338868e-04  2.079e-05  4.290e+00  
 GE54   5.30e+00  5.58e+00  -6.438900e+03  2.189516e-03   1.148e-05  4.278e+00  
 GE55   5.30e+00  5.58e+00  -6.438901e+03  -6.504673e-04  1.658e-05  4.332e+00  
 GE56   5.30e+00  5.58e+00  -6.438901e+03  5.444177e-04   1.196e-05  4.304e+00  
 GE57   5.30e+00  5.58e+00  -6.438900e+03  8.868695e-04   1.100e-05  4.323e+00  
 GE58   5.30e+00  5.58e+00  -6.438900e+03  -3.215980e-04  1.314e-05  4.245e+00  
 GE59   5.30e+00  5.58e+00  -6.438900e+03  2.842258e-04   1.350e-05  4.293e+00  
 GE60   5.30e+00  5.58e+00  -6.438900e+03  1.046272e-04   1.132e-05  4.281e+00  
 GE61   5.30e+00  5.58e+00  -6.438900e+03  -3.801941e-05  9.701e-06  4.364e+00  
 GE62   5.30e+00  5.58e+00  -6.438900e+03  -6.462221e-05  9.699e-06  4.296e+00  
 GE63   5.30e+00  5.58e+00  -6.438900e+03  -8.337405e-05  1.195e-05  4.276e+00  
 GE64   5.30e+00  5.58e+00  -6.438853e+03  4.681163e-02   7.410e-06  4.439e+00  
 GE65   5.30e+00  5.58e+00  -6.438853e+03  -1.304381e-04  1.615e-05  4.315e+00  
 GE66   5.30e+00  5.58e+00  -6.438807e+03  4.595361e-02   1.636e-05  4.355e+00  
 GE67   5.30e+00  5.58e+00  -6.438854e+03  -4.645051e-02  2.885e-05  4.307e+00  
 GE68   5.30e+00  5.58e+00  -6.438853e+03  3.888838e-04   1.904e-05  4.315e+00  
 GE69   5.30e+00  5.58e+00  -6.438807e+03  4.621362e-02   1.417e-05  4.344e+00  
 GE70   5.30e+00  5.58e+00  -6.438761e+03  4.626742e-02   2.832e-05  4.307e+00  
 GE71   5.30e+00  5.58e+00  -6.438761e+03  1.484446e-04   3.297e-05  4.316e+00  
 GE72   5.30e+00  5.58e+00  -6.438853e+03  -9.255522e-02  3.283e-05  4.311e+00  
 GE73   5.30e+00  5.58e+00  -6.438807e+03  4.600271e-02   1.417e-05  4.316e+00  
 GE74   5.30e+00  5.58e+00  -6.438807e+03  -1.637388e-04  2.862e-05  4.306e+00  
 GE75   5.30e+00  5.58e+00  -6.438807e+03  1.281834e-04   2.885e-05  4.314e+00  
 GE76   5.30e+00  5.58e+00  -6.438854e+03  -4.651681e-02  2.899e-05  4.313e+00  
 GE77   5.30e+00  5.58e+00  -6.438761e+03  9.245681e-02   1.879e-05  4.271e+00  
 GE78   5.30e+00  5.58e+00  -6.438715e+03  4.656772e-02   3.261e-05  4.287e+00  
 GE79   5.30e+00  5.58e+00  -6.438715e+03  9.922492e-05   3.620e-05  4.300e+00  
 GE80   5.30e+00  5.58e+00  -6.438715e+03  -9.254265e-05  3.650e-05  4.269e+00  
 GE81   5.30e+00  5.58e+00  -6.438807e+03  -9.251206e-02  3.678e-05  4.302e+00  
 GE82   5.30e+00  5.58e+00  -6.438905e+03  -9.740356e-02  2.815e-05  4.283e+00  
 GE83   5.30e+00  5.58e+00  -6.438850e+03  5.429091e-02   7.342e-05  4.323e+00  
 GE84   5.30e+00  5.58e+00  -6.438857e+03  -6.721703e-03  2.587e-05  4.381e+00  
 GE85   5.30e+00  5.58e+00  -6.438854e+03  3.428539e-03   1.615e-05  4.378e+00  
 GE86   5.30e+00  5.58e+00  -6.438854e+03  -1.487626e-04  1.629e-05  4.374e+00  
 GE87   5.30e+00  5.58e+00  -6.438900e+03  -4.594547e-02  1.656e-05  4.274e+00  
 GE88   5.30e+00  5.58e+00  -6.438900e+03  1.361788e-04   5.078e-05  4.330e+00  
 GE89   5.30e+00  5.58e+00  -6.438854e+03  4.596074e-02   3.593e-05  4.335e+00  
 GE90   5.30e+00  5.58e+00  -6.438900e+03  -4.618072e-02  1.544e-05  4.269e+00  
 GE91   5.30e+00  5.58e+00  -6.438715e+03  1.852276e-01   1.000e-05  4.277e+00  
 GE92   5.30e+00  5.58e+00  -6.438715e+03  -2.086046e-04  3.636e-05  4.265e+00  
 GE93   5.30e+00  5.58e+00  -6.438807e+03  -9.235469e-02  3.583e-05  4.343e+00  
 GE94   5.30e+00  5.58e+00  -6.438807e+03  -6.527666e-05  2.698e-05  4.344e+00  
 GE95   5.30e+00  5.58e+00  -6.438715e+03  9.250588e-02   2.778e-05  4.235e+00  
 GE96   5.30e+00  5.58e+00  -6.438807e+03  -9.254878e-02  3.807e-05  4.515e+00  
 GE97   5.30e+00  5.58e+00  -6.438900e+03  -9.241901e-02  3.253e-05  4.255e+00  
 GE98   5.30e+00  5.58e+00  -6.438715e+03  1.849927e-01   7.895e-06  4.356e+00  
 GE99   5.30e+00  5.58e+00  -6.438715e+03  -9.979785e-05  3.593e-05  4.416e+00  
 GE100  5.30e+00  5.58e+00  -6.438715e+03  1.082019e-04   3.616e-05  4.335e+00  
 GE101  5.30e+00  5.58e+00  -6.438715e+03  -5.482332e-05  3.625e-05  4.422e+00  
 GE102  5.30e+00  5.58e+00  -6.438715e+03  1.169802e-05   3.625e-05  4.359e+00  
 GE103  5.30e+00  5.58e+00  -6.438715e+03  -3.416105e-06  3.628e-05  4.390e+00  
 GE104  5.30e+00  5.58e+00  -6.438807e+03  -9.243841e-02  3.646e-05  4.326e+00  
 GE105  5.30e+00  5.58e+00  -6.438715e+03  9.248581e-02   2.680e-05  4.305e+00  
 GE106  5.30e+00  5.58e+00  -6.438854e+03  -1.390972e-01  3.636e-05  4.370e+00  
 GE107  5.30e+00  5.58e+00  -6.438900e+03  -4.592591e-02  1.814e-05  4.369e+00  
 GE108  5.30e+00  5.58e+00  -6.438807e+03  9.262264e-02   2.585e-05  4.364e+00  
 GE109  5.30e+00  5.58e+00  -6.438807e+03  -3.240177e-04  2.221e-05  4.330e+00  
 GE110  5.30e+00  5.58e+00  -6.438807e+03  1.893276e-04   2.216e-05  4.345e+00  
 GE111  5.30e+00  5.58e+00  -6.438807e+03  -1.190683e-05  2.369e-05  4.408e+00  
 GE112  5.30e+00  5.58e+00  -6.438853e+03  -4.600279e-02  2.315e-05  4.352e+00  
 GE113  5.30e+00  5.58e+00  -6.438900e+03  -4.639946e-02  3.212e-05  4.325e+00  
 GE114  5.30e+00  5.58e+00  -6.438715e+03  1.847169e-01   4.237e-05  4.319e+00  
 GE115  5.30e+00  5.58e+00  -6.438715e+03  7.417799e-05   4.099e-05  4.356e+00  
 GE116  5.30e+00  5.58e+00  -6.438715e+03  1.613780e-04   4.095e-05  4.343e+00  
 GE117  5.30e+00  5.58e+00  -6.438807e+03  -9.244078e-02  3.867e-05  4.336e+00  
 GE118  5.30e+00  5.58e+00  -6.438715e+03  9.248622e-02   3.108e-05  4.333e+00  
 GE119  5.30e+00  5.58e+00  -6.438807e+03  -9.261374e-02  3.811e-05  4.329e+00  
 GE120  5.30e+00  5.58e+00  -6.438807e+03  1.673054e-04   3.386e-05  4.347e+00  
 GE121  5.30e+00  5.58e+00  -6.438808e+03  -5.821226e-04  2.978e-05  4.332e+00  
 GE122  5.30e+00  5.58e+00  -6.438807e+03  1.198272e-04   3.343e-05  4.380e+00  
 GE123  5.30e+00  5.58e+00  -6.438715e+03  9.271969e-02   3.864e-05  4.244e+00  
 GE124  5.30e+00  5.58e+00  -6.438761e+03  -4.661083e-02  2.051e-05  4.303e+00  
 GE125  5.30e+00  5.58e+00  -6.438715e+03  4.679846e-02   2.739e-05  4.324e+00  
 GE126  5.30e+00  5.58e+00  -6.438714e+03  1.373651e-04   1.389e-05  4.370e+00  
 GE127  5.30e+00  5.58e+00  -6.438715e+03  -2.032172e-04  1.534e-05  4.264e+00  
 GE128  5.30e+00  5.58e+00  -6.438715e+03  -8.531510e-05  1.769e-05  4.350e+00  
 GE129  5.30e+00  5.58e+00  -6.438715e+03  -7.129205e-05  2.459e-05  4.279e+00  
 GE130  5.30e+00  5.58e+00  -6.438715e+03  1.034052e-04   2.638e-05  4.430e+00  
 GE131  5.30e+00  5.58e+00  -6.438715e+03  1.173838e-04   2.139e-05  4.317e+00  
 GE132  5.30e+00  5.58e+00  -6.438714e+03  1.864948e-04   1.081e-05  4.347e+00  
 GE133  5.30e+00  5.58e+00  -6.438715e+03  -2.544917e-04  1.025e-05  4.339e+00  
 GE134  5.30e+00  5.58e+00  -6.438900e+03  -1.850242e-01  1.027e-05  4.313e+00  
 GE135  5.30e+00  5.58e+00  -6.438900e+03  -1.887060e-04  5.550e-05  4.302e+00  
 GE136  5.30e+00  5.58e+00  -6.438900e+03  1.374563e-04   5.462e-05  4.314e+00  
 GE137  5.30e+00  5.58e+00  -6.438807e+03  9.261826e-02   5.094e-05  4.267e+00  
 GE138  5.30e+00  5.58e+00  -6.438854e+03  -4.653229e-02  4.005e-05  4.299e+00  
 GE139  5.30e+00  5.58e+00  -6.438715e+03  1.389262e-01   3.849e-05  4.418e+00  
 GE140  5.30e+00  5.58e+00  -6.438715e+03  1.148472e-04   1.081e-05  4.272e+00  
 GE141  5.30e+00  5.58e+00  -6.438715e+03  -3.757401e-05  1.035e-05  4.278e+00  
 GE142  5.30e+00  5.58e+00  -6.438715e+03  -4.789386e-05  1.080e-05  4.309e+00  
 GE143  5.30e+00  5.58e+00  -6.438715e+03  1.018266e-04   9.439e-06  4.267e+00  
 GE144  5.30e+00  5.58e+00  -6.438715e+03  -7.396860e-05  9.568e-06  4.302e+00  
 GE145  5.30e+00  5.58e+00  -6.438715e+03  8.884917e-07   1.010e-05  4.307e+00  
 GE146  5.30e+00  5.58e+00  -6.438715e+03  -9.029544e-06  1.025e-05  4.318e+00  
 GE147  5.30e+00  5.58e+00  -6.438900e+03  -1.850933e-01  1.037e-05  4.363e+00  
 GE148  5.30e+00  5.58e+00  -6.438807e+03  9.257544e-02   5.780e-05  4.307e+00  
 GE149  5.30e+00  5.58e+00  -6.438807e+03  1.022469e-04   4.856e-05  4.273e+00  
 GE150  5.30e+00  5.58e+00  -6.438808e+03  -4.696059e-04  5.781e-05  4.288e+00  
 GE151  5.30e+00  5.58e+00  -6.438807e+03  4.207170e-04   4.695e-05  4.350e+00  
 GE152  5.30e+00  5.58e+00  -6.438807e+03  1.056762e-05   3.879e-05  4.385e+00  
 GE153  5.30e+00  5.58e+00  -6.438715e+03  9.257942e-02   2.844e-05  4.339e+00  
 GE154  5.30e+00  5.58e+00  -6.438714e+03  4.093961e-05   2.289e-05  4.310e+00  
 GE155  5.30e+00  5.58e+00  -6.438715e+03  -1.369672e-04  2.504e-05  4.355e+00  
 GE156  5.30e+00  5.58e+00  -6.438715e+03  -3.815602e-05  2.482e-05  4.318e+00  
 GE157  5.30e+00  5.58e+00  -6.438715e+03  -6.429584e-05  1.801e-05  4.329e+00  
 GE158  5.30e+00  5.58e+00  -6.438715e+03  -2.989517e-04  2.123e-05  4.328e+00  
 GE159  5.30e+00  5.58e+00  -6.438715e+03  3.621238e-04   2.352e-05  4.307e+00  
 GE160  5.30e+00  5.58e+00  -6.438715e+03  -2.303941e-05  2.259e-05  4.281e+00  
 GE161  5.30e+00  5.58e+00  -6.438715e+03  3.171886e-05   2.181e-05  4.400e+00  
 GE162  5.30e+00  5.58e+00  -6.438900e+03  -1.850051e-01  2.150e-05  4.291e+00  
 GE163  5.30e+00  5.58e+00  -6.438714e+03  1.853090e-01   3.792e-05  4.417e+00  
 GE164  5.30e+00  5.58e+00  -6.438715e+03  -3.298667e-04  8.923e-06  4.302e+00  
 GE165  5.30e+00  5.58e+00  -6.438715e+03  5.259242e-05   8.754e-06  4.289e+00  
 GE166  5.30e+00  5.58e+00  -6.438715e+03  -4.037344e-05  8.359e-06  4.236e+00  
 GE167  5.30e+00  5.58e+00  -6.438715e+03  1.903322e-05   8.602e-06  4.352e+00  
 GE168  5.30e+00  5.58e+00  -6.438715e+03  -5.181574e-05  7.960e-06  4.279e+00  
 GE169  5.30e+00  5.58e+00  -6.438715e+03  2.123003e-05   7.511e-06  4.281e+00  
 GE170  5.30e+00  5.58e+00  -6.438715e+03  3.174957e-05   7.284e-06  4.365e+00  
 GE171  5.30e+00  5.58e+00  -6.438715e+03  -7.368342e-06  6.630e-06  4.323e+00  
 GE172  5.30e+00  5.58e+00  -6.438715e+03  -2.628447e-05  5.842e-06  4.285e+00  
 GE173  5.30e+00  5.58e+00  -6.438715e+03  -6.615039e-05  4.150e-06  4.327e+00  
 GE174  5.30e+00  5.58e+00  -6.438715e+03  1.463623e-04   2.143e-07  4.314e+00  
 GE175  5.30e+00  5.58e+00  -6.438715e+03  -5.757931e-05  1.714e-07  4.359e+00  
 GE176  5.30e+00  5.58e+00  -6.438715e+03  1.959857e-06   3.929e-08  4.366e+00  
 GE177  5.30e+00  5.58e+00  -6.438715e+03  -9.796285e-07  3.521e-08  4.300e+00  
 GE178  5.30e+00  5.58e+00  -6.438715e+03  1.060718e-07   1.787e-08  4.350e+00  
 GE179  5.30e+00  5.58e+00  -6.438715e+03  -2.679889e-08  7.855e-09  4.359e+00  
 GE180  5.30e+00  5.58e+00  -6.438715e+03  5.913992e-08   4.732e-09  4.323e+00  
 GE181  5.30e+00  5.58e+00  -6.438714e+03  9.925948e-04   2.498e-09  4.312e+00  
 GE182  5.30e+00  5.58e+00  -6.438714e+03  -8.065158e-04  8.943e-06  4.293e+00  
 GE183  5.30e+00  5.58e+00  -6.438714e+03  7.859321e-05   5.461e-06  4.389e+00  
 GE184  5.30e+00  5.58e+00  -6.438714e+03  6.359425e-05   1.226e-07  4.298e+00  
 GE185  5.30e+00  5.58e+00  -6.438715e+03  -3.348283e-04  2.100e-09  4.295e+00  
 GE186  5.30e+00  5.58e+00  -6.438715e+03  6.577153e-06   8.996e-10  4.319e+00

And mixing_tau 1 cannot converge to scf_thr 1e-9 within 300 electronic steps. Is that normal?

I will realize a new mixing method for tau, which maybe improve convergence for metaGGA. After that, we can double-check if these confusions are still there.

@WHUweiqingzhou WHUweiqingzhou mentioned this pull request Dec 13, 2023
Closed
@WHUweiqingzhou WHUweiqingzhou deleted the fix_metagga_nspin2 branch December 15, 2023 03:43
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

@kirk0830 kirk0830 kirk0830 approved these changes

Assignees

No one assigned

Labels

None yet

Projects

None yet

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

Poor performance of mGGA functional in ABACUS for spin-polarized SCF

3 participants

@WHUweiqingzhou @QuantumMisaka @kirk0830