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

[WHUweiqingzhou]

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]

I see, undefined behavior(s) eliminated

[QuantumMisaka]

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]

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.