Feature: add so-called U-Ramping method to improve DFTU convergence #3890

WHUweiqingzhou · 2024-04-02T03:16:28Z

Fix #3755 and #3803.

The List of Changes

add a new input parameter uramping and corresponding docs.
use uramping_update() to update U value at every restart.
Once u_converged(), restart will not be recalled.
Since U-Ramping is a ESolver method, I add a CI test 260_NO_DJ_PK_PU_AFM_URAMPING to show how to use it and protect it in the future.

Notice

GlobalC::dft.U will be set zero before SCF.
uramping must be used with mixing_restart, uramping will be called every drho<mixing_restart until U is converged.
U-Ramping will be only used once at relaxation. F.e, 1-st relaxation uramping U to target U, 2-nd relaxation will start as target U directly. If U is not converged at 1-st relaxation, uramping will continue until U is converged.

I will upload some result to show the power of U-Ramping method in the comment.

And after test, I find U-Ramping method successfully solve the issue #3780 and #3844.

…rt()

… udamping

…nto udamping

WHUweiqingzhou · 2024-04-04T14:07:30Z

I use abacus-develop/tests/integrate/260_NO_DJ_PK_PU_FM as example and set initial mag as AFM. and Try INPUT:

mixing_restart 1e-6
uramping        1.0

and get result:

 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 U-Ramping! Current U = 0 0  eV 
 GE1    1.05e-01  3.68e+00  -7.639932e+03  0.000000e+00   1.071e-01  3.315e+00  
 GE2    1.63e-02  6.06e+00  -7.645933e+03  -6.000644e+00  5.999e-02  3.238e+00  
 GE3    5.46e-02  7.04e+00  -7.646730e+03  -7.971816e-01  3.674e-02  2.996e+00  
 GE4    -3.28e-01 7.20e+00  -7.646936e+03  -2.064938e-01  3.256e-02  3.034e+00  
 GE5    3.38e-01  7.06e+00  -7.646990e+03  -5.390648e-02  2.097e-02  3.018e+00  
 GE6    -7.11e-02 7.05e+00  -7.647036e+03  -4.547938e-02  1.233e-02  3.036e+00  
 GE7    4.02e-02  7.08e+00  -7.647040e+03  -4.284958e-03  2.517e-03  3.031e+00  
 GE8    -2.09e-02 7.08e+00  -7.647041e+03  -4.987005e-04  1.414e-03  3.035e+00  
 GE9    7.50e-03  7.08e+00  -7.647041e+03  -1.687901e-04  6.699e-04  3.038e+00  
 GE10   -1.25e-02 7.08e+00  -7.647041e+03  -5.883904e-05  4.512e-04  3.030e+00  
 GE11   7.64e-04  7.08e+00  -7.647041e+03  -4.351126e-05  1.457e-04  3.015e+00  
 GE12   -3.00e-03 7.08e+00  -7.647041e+03  -2.657734e-06  8.505e-05  3.024e+00  
 GE13   -6.84e-04 7.08e+00  -7.647041e+03  -9.486301e-07  5.128e-05  3.009e+00  
 GE14   -2.04e-03 7.08e+00  -7.647041e+03  -3.399935e-07  2.344e-05  3.035e+00  
 GE15   -1.47e-03 7.08e+00  -7.647041e+03  -8.521414e-08  5.077e-06  3.011e+00  
 GE16   -1.46e-03 7.08e+00  -7.647041e+03  -9.961320e-10  4.120e-06  3.031e+00  
 GE17   -1.46e-03 7.08e+00  -7.647041e+03  -1.802009e-09  1.649e-06  3.025e+00  
 GE18   -1.46e-03 7.08e+00  -7.647040e+03  5.880146e-04   6.576e-07  3.015e+00  
SCF restart after this step!
 U-Ramping! Current U = 1.000e+00 0.000e+00  eV 
 GE19   -1.91e-03 7.18e+00  -7.645873e+03  1.167251e+00   3.728e-03  3.037e+00  
 GE20   3.90e-03  7.18e+00  -7.645883e+03  -9.627310e-03  3.644e-03  3.037e+00  
 GE21   -1.34e-03 7.18e+00  -7.645883e+03  4.104942e-05   3.465e-03  3.044e+00  
 GE22   -2.04e-02 7.18e+00  -7.645880e+03  2.214727e-03   3.686e-03  3.061e+00  
 GE23   -1.45e-02 7.18e+00  -7.645867e+03  1.326920e-02   3.639e-03  3.020e+00  
 GE24   4.19e-04  7.17e+00  -7.645893e+03  -2.539851e-02  2.589e-03  3.057e+00  
 GE25   1.02e-02  7.17e+00  -7.645895e+03  -2.383224e-03  7.294e-04  3.064e+00  
 GE26   -1.31e-03 7.17e+00  -7.645894e+03  4.354425e-04   3.994e-04  3.060e+00  
 GE27   1.49e-02  7.17e+00  -7.645894e+03  3.963817e-05   7.153e-04  3.053e+00  
 GE28   3.82e-03  7.17e+00  -7.645895e+03  -9.707336e-04  2.172e-04  3.049e+00  
 GE29   -1.06e-03 7.17e+00  -7.645895e+03  -2.228394e-05  1.315e-04  3.046e+00  
 GE30   4.88e-03  7.17e+00  -7.645895e+03  -2.918048e-07  1.069e-04  3.067e+00  
 GE31   2.35e-03  7.17e+00  -7.645895e+03  -2.436844e-05  4.565e-05  3.033e+00  
 GE32   2.82e-03  7.17e+00  -7.645895e+03  -2.955686e-06  1.196e-05  3.070e+00  
 GE33   2.65e-03  7.17e+00  -7.645895e+03  -1.725520e-07  3.819e-06  3.034e+00  
 GE34   2.63e-03  7.17e+00  -7.645895e+03  -3.488009e-09  1.829e-06  3.022e+00  
 GE35   2.61e-03  7.17e+00  -7.645895e+03  4.149833e-07   7.494e-07  3.070e+00  
SCF restart after this step!
 U-Ramping! Current U = 2.000e+00 0.000e+00  eV 
 GE36   3.92e-03  7.25e+00  -7.644818e+03  1.077825e+00   3.682e-03  3.016e+00  
 GE37   1.53e-03  7.25e+00  -7.644827e+03  -9.039689e-03  2.617e-03  3.058e+00  
 GE38   5.96e-03  7.24e+00  -7.644828e+03  -1.328802e-03  1.742e-03  3.033e+00  
 GE39   1.69e-04  7.24e+00  -7.644830e+03  -1.640407e-03  1.025e-03  3.068e+00  
 GE40   1.79e-03  7.24e+00  -7.644830e+03  -4.110064e-04  3.738e-04  3.068e+00  
 GE41   1.96e-02  7.24e+00  -7.644830e+03  5.475897e-05   4.871e-04  3.038e+00  
 GE42   3.18e-03  7.24e+00  -7.644830e+03  -9.868976e-05  2.387e-04  3.075e+00  
 GE43   -3.43e-06 7.24e+00  -7.644830e+03  3.520027e-06   1.782e-04  3.039e+00  
 GE44   5.80e-03  7.24e+00  -7.644830e+03  -1.237299e-05  2.340e-05  3.061e+00  
 GE45   5.64e-03  7.24e+00  -7.644830e+03  -1.485845e-08  1.502e-05  3.054e+00  
 GE46   5.49e-03  7.24e+00  -7.644830e+03  -2.325288e-08  7.861e-06  3.036e+00  
 GE47   5.37e-03  7.24e+00  -7.644830e+03  -1.286774e-08  2.347e-06  3.092e+00  
 GE48   5.34e-03  7.24e+00  -7.644830e+03  -7.641137e-10  1.044e-06  3.054e+00  
 GE49   5.32e-03  7.24e+00  -7.644830e+03  -1.910219e-05  3.621e-07  3.074e+00  
SCF restart after this step!
 U-Ramping! Current U = 3.000e+00 0.000e+00  eV 
 GE50   2.36e-03  7.30e+00  -7.643811e+03  1.019058e+00   2.850e-03  2.982e+00  
 GE51   6.87e-03  7.30e+00  -7.643816e+03  -5.045571e-03  1.712e-03  2.960e+00  
 GE52   6.94e-03  7.29e+00  -7.643817e+03  -9.721666e-04  1.075e-03  2.983e+00  
 GE53   -5.39e-03 7.30e+00  -7.643818e+03  -4.758352e-04  7.127e-04  2.976e+00  
 GE54   1.75e-02  7.29e+00  -7.643818e+03  -3.196322e-04  7.424e-04  2.981e+00  
 GE55   2.02e-02  7.29e+00  -7.643818e+03  9.704459e-05   4.658e-04  3.132e+00  
 GE56   -9.99e-03 7.29e+00  -7.643818e+03  -1.152759e-04  4.949e-04  3.095e+00  
 GE57   5.82e-03  7.29e+00  -7.643818e+03  -1.010822e-04  5.545e-05  3.114e+00  
 GE58   5.72e-03  7.29e+00  -7.643818e+03  -1.475777e-06  2.153e-05  3.125e+00  
 GE59   5.69e-03  7.29e+00  -7.643818e+03  -2.848566e-08  2.340e-05  3.134e+00  
 GE60   5.66e-03  7.29e+00  -7.643818e+03  5.496669e-08   8.836e-06  3.128e+00  
 GE61   5.62e-03  7.29e+00  -7.643818e+03  -1.743850e-08  4.909e-06  3.119e+00  
 GE62   5.57e-03  7.29e+00  -7.643818e+03  -1.081205e-08  2.764e-06  3.113e+00  
 GE63   5.56e-03  7.29e+00  -7.643818e+03  3.823662e-09   2.235e-06  3.116e+00  
 GE64   5.52e-03  7.29e+00  -7.643818e+03  -4.473425e-04  9.164e-07  3.116e+00  
SCF restart after this step!
 U-Ramping! Current U = 4.000e+00 0.000e+00  eV 
 GE65   3.27e-03  7.34e+00  -7.642842e+03  9.765000e-01   2.389e-03  3.114e+00  
 GE66   5.11e-03  7.34e+00  -7.642846e+03  -3.906193e-03  1.398e-03  3.114e+00  
 GE67   7.72e-03  7.34e+00  -7.642847e+03  -8.077686e-04  8.940e-04  3.106e+00  
 GE68   -1.23e-03 7.34e+00  -7.642847e+03  -4.176423e-04  6.205e-04  3.134e+00  
 GE69   -5.16e-04 7.34e+00  -7.642847e+03  -2.408601e-04  3.452e-04  3.099e+00  
 GE70   3.03e-02  7.34e+00  -7.642847e+03  -1.239204e-05  7.589e-04  3.129e+00  
 GE71   1.41e-02  7.34e+00  -7.642847e+03  -1.429546e-04  3.057e-04  3.101e+00  
 GE72   1.23e-02  7.34e+00  -7.642847e+03  1.990614e-05   3.482e-04  3.099e+00  
 GE73   3.45e-03  7.34e+00  -7.642847e+03  7.553892e-06   9.899e-05  3.093e+00  
 GE74   5.06e-03  7.34e+00  -7.642847e+03  -5.593074e-06  4.304e-05  3.104e+00  
 GE75   5.12e-03  7.34e+00  -7.642847e+03  -1.778974e-06  8.484e-05  3.081e+00  
 GE76   5.15e-03  7.34e+00  -7.642847e+03  1.553329e-06   1.289e-05  3.115e+00  
 GE77   5.09e-03  7.34e+00  -7.642847e+03  -8.262636e-08  6.524e-06  3.111e+00  
 GE78   5.07e-03  7.34e+00  -7.642847e+03  -2.210980e-08  9.184e-06  3.111e+00  
 GE79   4.93e-03  7.34e+00  -7.642847e+03  1.909820e-08   4.888e-06  3.113e+00  
 GE80   5.01e-03  7.34e+00  -7.642847e+03  -2.199534e-09  2.332e-06  3.105e+00  
 GE81   5.08e-03  7.34e+00  -7.642848e+03  -2.788973e-04  7.700e-07  3.089e+00  
SCF restart after this step!
 U-Ramping! Current U = 5.000e+00 0.000e+00  eV 
 GE82   3.09e-03  7.38e+00  -7.641908e+03  9.396789e-01   2.057e-03  3.116e+00  
 GE83   3.19e-03  7.38e+00  -7.641912e+03  -3.486629e-03  1.258e-03  3.114e+00  
 GE84   7.21e-03  7.37e+00  -7.641912e+03  -7.715157e-04  8.505e-04  3.137e+00  
 GE85   4.07e-03  7.37e+00  -7.641913e+03  -4.480003e-04  5.976e-04  3.099e+00  
 GE86   -1.55e-02 7.37e+00  -7.641913e+03  -4.893474e-04  5.792e-04  3.129e+00  
 GE87   -1.33e-02 7.37e+00  -7.641913e+03  -8.607794e-05  5.498e-04  3.100e+00  
 GE88   -1.59e-02 7.37e+00  -7.641913e+03  3.984330e-04   7.271e-04  3.088e+00  
 GE89   2.89e-02  7.37e+00  -7.641913e+03  -5.714196e-05  7.663e-04  3.140e+00  
 GE90   4.51e-03  7.37e+00  -7.641913e+03  -2.741071e-04  1.700e-04  3.104e+00  
 GE91   4.64e-03  7.37e+00  -7.641913e+03  -3.579263e-06  2.294e-04  3.106e+00  
 GE92   3.78e-03  7.37e+00  -7.641913e+03  9.761394e-06   8.064e-05  3.129e+00  
 GE93   3.73e-03  7.37e+00  -7.641913e+03  -6.366872e-06  4.177e-05  3.096e+00  
 GE94   2.47e-03  7.37e+00  -7.641913e+03  -7.782621e-07  8.389e-05  3.137e+00  
 GE95   3.18e-03  7.37e+00  -7.641913e+03  1.872908e-06   3.109e-05  3.114e+00  
 GE96   3.73e-03  7.37e+00  -7.641913e+03  -2.517909e-07  1.094e-05  3.103e+00  
 GE97   4.05e-03  7.37e+00  -7.641913e+03  -6.108578e-08  3.789e-06  3.131e+00  
 GE98   4.02e-03  7.37e+00  -7.641913e+03  -9.441599e-09  6.227e-06  3.102e+00  
 GE99   4.00e-03  7.37e+00  -7.641913e+03  1.590099e-09   4.328e-06  3.168e+00  
 GE100  4.00e-03  7.37e+00  -7.641913e+03  5.860783e-09   2.546e-06  3.109e+00  
 GE101  3.98e-03  7.37e+00  -7.641913e+03  -3.102858e-09  2.495e-06  3.093e+00  
 GE102  3.97e-03  7.37e+00  -7.641913e+03  4.097443e-09   2.056e-06  3.104e+00  
 GE103  3.97e-03  7.37e+00  -7.641913e+03  1.392110e-11   1.222e-06  3.113e+00  
 GE104  4.00e-03  7.37e+00  -7.641913e+03  -9.883980e-10  5.284e-07  3.138e+00

You can observe drho jump to 3e-3 after every restart. This value dependents on the uramping step. After test, I find this uramping=0.3 eV results in a 1e-3 jump, while uramping=2.0 eV leads a 7e-3. It looks there is quasi-linear dependence between drho and uramping.
A reasonable setting is mixing_restart is slightly smaller than drho caused by uramping, f.e,

mixing_restart 1e-4
uramping 2.0

we can get a much faster convergence:

 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 U-Ramping! Current U = 0 0  eV 
 GE1    1.05e-01  3.68e+00  -7.639932e+03  0.000000e+00   1.071e-01  3.280e+00  
 GE2    1.63e-02  6.06e+00  -7.645933e+03  -6.000644e+00  5.999e-02  3.305e+00  
 GE3    5.46e-02  7.04e+00  -7.646730e+03  -7.971816e-01  3.674e-02  3.081e+00  
 GE4    -3.28e-01 7.20e+00  -7.646936e+03  -2.064938e-01  3.256e-02  3.070e+00  
 GE5    3.38e-01  7.06e+00  -7.646990e+03  -5.390648e-02  2.097e-02  3.094e+00  
 GE6    -7.11e-02 7.05e+00  -7.647036e+03  -4.547938e-02  1.233e-02  3.079e+00  
 GE7    4.02e-02  7.08e+00  -7.647040e+03  -4.284958e-03  2.517e-03  3.110e+00  
 GE8    -2.09e-02 7.08e+00  -7.647041e+03  -4.987005e-04  1.414e-03  3.066e+00  
 GE9    7.50e-03  7.08e+00  -7.647041e+03  -1.687901e-04  6.699e-04  3.071e+00  
 GE10   -1.25e-02 7.08e+00  -7.647041e+03  -5.883904e-05  4.512e-04  3.093e+00  
 GE11   7.64e-04  7.08e+00  -7.647041e+03  -4.351126e-05  1.457e-04  3.081e+00  
 GE12   -3.00e-03 7.08e+00  -7.647084e+03  -4.327845e-02  8.505e-05  3.081e+00  
SCF restart after this step!
 U-Ramping! Current U = 2.000e+00 0.000e+00  eV 
 GE13   2.43e-02  7.26e+00  -7.644725e+03  2.358737e+00   7.002e-03  3.080e+00  
 GE14   -2.72e-02 7.26e+00  -7.644775e+03  -4.941099e-02  7.075e-03  3.072e+00  
 GE15   -1.41e-03 7.25e+00  -7.644787e+03  -1.256329e-02  6.416e-03  3.066e+00  
 GE16   -3.61e-03 7.25e+00  -7.644785e+03  2.793785e-03   6.314e-03  3.072e+00  
 GE17   -5.42e-02 7.25e+00  -7.644810e+03  -2.520251e-02  4.155e-03  3.083e+00  
 GE18   2.49e-01  7.23e+00  -7.644812e+03  -1.736418e-03  8.003e-03  3.019e+00  
 GE19   6.00e-02  7.24e+00  -7.644828e+03  -1.614140e-02  2.410e-03  2.691e+00  
 GE20   2.00e-02  7.24e+00  -7.644830e+03  -2.259693e-03  8.192e-04  2.717e+00  
 GE21   1.74e-02  7.24e+00  -7.644830e+03  7.596803e-06   4.660e-04  2.694e+00  
 GE22   7.26e-03  7.24e+00  -7.644830e+03  -1.594702e-04  1.657e-04  2.701e+00  
 GE23   7.72e-03  7.24e+00  -7.644830e+03  -2.421422e-05  1.093e-04  2.706e+00  
 GE24   5.87e-03  7.24e+00  -7.644824e+03  6.535666e-03   3.125e-05  2.699e+00  
SCF restart after this step!
 U-Ramping! Current U = 4.000e+00 0.000e+00  eV 
 GE25   -1.36e-02 7.35e+00  -7.642819e+03  2.005057e+00   5.210e-03  2.692e+00  
 GE26   1.51e-02  7.35e+00  -7.642838e+03  -1.987096e-02  3.129e-03  2.696e+00  
 GE27   3.16e-02  7.34e+00  -7.642842e+03  -3.590162e-03  2.016e-03  2.737e+00  
 GE28   -6.89e-02 7.34e+00  -7.642845e+03  -2.913869e-03  2.992e-03  2.698e+00  
 GE29   -5.45e-02 7.34e+00  -7.642843e+03  2.370527e-03   2.047e-03  2.707e+00  
 GE30   8.44e-02  7.34e+00  -7.642845e+03  -2.043469e-03  2.547e-03  2.695e+00  
 GE31   5.66e-03  7.34e+00  -7.642847e+03  -2.816707e-03  3.438e-04  2.731e+00  
 GE32   4.72e-03  7.34e+00  -7.642847e+03  -6.083121e-05  1.656e-04  2.681e+00  
 GE33   5.13e-03  7.34e+00  -7.642826e+03  2.118589e-02   5.020e-05  2.709e+00  
SCF restart after this step!
 U-Ramping! Current U = 5.000e+00 0.000e+00  eV 
 GE34   1.56e-03  7.38e+00  -7.641908e+03  9.182907e-01   2.055e-03  2.739e+00  
 GE35   3.51e-03  7.38e+00  -7.641911e+03  -3.516673e-03  1.260e-03  2.724e+00  
 GE36   1.06e-02  7.37e+00  -7.641912e+03  -7.520656e-04  8.632e-04  2.712e+00  
 GE37   1.56e-03  7.37e+00  -7.641913e+03  -4.554555e-04  6.658e-04  2.710e+00  
 GE38   -1.76e-02 7.37e+00  -7.641913e+03  -6.670446e-06  7.038e-04  2.713e+00  
 GE39   2.02e-02  7.37e+00  -7.641913e+03  -2.858821e-04  7.803e-04  2.703e+00  
 GE40   1.16e-02  7.37e+00  -7.641913e+03  -4.885373e-04  6.899e-04  2.705e+00  
 GE41   2.02e-02  7.37e+00  -7.641913e+03  3.265552e-04   5.362e-04  2.699e+00  
 GE42   3.85e-03  7.37e+00  -7.641913e+03  -1.208661e-04  1.316e-04  2.713e+00  
 GE43   4.06e-03  7.37e+00  -7.641913e+03  -2.293996e-05  2.126e-04  2.688e+00  
 GE44   3.88e-03  7.37e+00  -7.641913e+03  1.731349e-05   9.168e-05  2.692e+00  
 GE45   3.57e-03  7.37e+00  -7.641913e+03  -4.610840e-06  2.726e-05  2.707e+00  
 GE46   3.35e-03  7.37e+00  -7.641913e+03  -3.480306e-07  2.574e-05  2.700e+00  
 GE47   4.04e-03  7.37e+00  -7.641913e+03  -3.437243e-07  2.678e-05  2.710e+00  
 GE48   4.10e-03  7.37e+00  -7.641913e+03  2.546432e-07   1.287e-05  2.709e+00  
 GE49   4.12e-03  7.37e+00  -7.641913e+03  -4.811132e-08  4.968e-06  2.712e+00  
 GE50   4.01e-03  7.37e+00  -7.641913e+03  -1.771383e-08  4.481e-06  2.711e+00  
 GE51   4.01e-03  7.37e+00  -7.641913e+03  2.068057e-09   3.758e-06  2.723e+00  
 GE52   3.98e-03  7.37e+00  -7.641913e+03  -4.516623e-09  4.131e-06  2.705e+00  
 GE53   3.97e-03  7.37e+00  -7.641913e+03  -1.500385e-10  2.928e-06  2.722e+00  
 GE54   3.97e-03  7.37e+00  -7.641913e+03  -9.311668e-10  3.197e-06  2.724e+00  
 GE55   3.94e-03  7.37e+00  -7.641913e+03  8.657377e-09   2.373e-06  2.735e+00  
 GE56   4.05e-03  7.37e+00  -7.641913e+03  -6.258307e-09  2.004e-06  2.703e+00  
 GE57   4.01e-03  7.37e+00  -7.641913e+03  4.593963e-10   5.691e-07  2.754e+00

source/module_io/input.cpp

source/module_esolver/esolver_ks_lcao.cpp

source/module_io/input_conv.cpp

… udamping

…nto udamping

WHUweiqingzhou · 2024-04-07T10:15:01Z

More example to show the power of U-Ramping method. Let us consider a case very hard to converge, namely Li9Co12O24-005. (see link), normal mixing with mixing_restart=1e-3 fails to get a stable magnetic state, and fall into a local min of AFM:

START CHARGE      : atomic
 DONE(2.80551    SEC) : INIT SCF
 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 GE1    3.12e+00  5.81e+00  -5.640427e+04  0.000000e+00   1.445e-01  2.086e+01  
 GE2    -3.00e+00 3.35e+00  -5.637890e+04  2.537039e+01   8.725e-02  2.136e+01  
 GE3    1.33e-01  8.13e-01  -5.639733e+04  -1.842396e+01  4.246e-02  1.960e+01  
 GE4    5.24e-01  6.74e-01  -5.639780e+04  -4.750527e-01  3.117e-02  1.962e+01  
 GE5    6.21e-01  8.63e-01  -5.640018e+04  -2.375201e+00  2.302e-02  1.961e+01  
 GE6    1.38e-02  3.55e-01  -5.640342e+04  -3.242489e+00  1.569e-02  1.964e+01  
 GE7    7.27e-02  3.12e-01  -5.640442e+04  -1.001914e+00  8.610e-03  1.962e+01  
 GE8    1.73e-01  3.32e-01  -5.640470e+04  -2.773922e-01  8.679e-03  1.968e+01  
 GE9    4.25e-01  5.16e-01  -5.640517e+04  -4.684565e-01  7.440e-03  1.965e+01  
 GE10   6.78e-01  7.71e-01  -5.640544e+04  -2.718756e-01  5.790e-03  1.968e+01  
 GE11   7.96e-01  9.45e-01  -5.640555e+04  -1.069958e-01  5.637e-03  1.961e+01  
 GE12   8.67e-01  1.17e+00  -5.640563e+04  -8.670877e-02  6.663e-03  1.977e+01  
 GE13   9.18e-01  1.41e+00  -5.640566e+04  -2.875901e-02  7.621e-03  1.965e+01  
 GE14   8.97e-01  1.38e+00  -5.640576e+04  -9.811847e-02  7.973e-03  1.970e+01  
 GE15   8.89e-01  1.25e+00  -5.640545e+04  3.048259e-01   8.317e-03  1.969e+01  
 GE16   9.07e-01  1.25e+00  -5.640535e+04  1.002496e-01   9.032e-03  1.968e+01  
 GE17   9.93e-01  1.41e+00  -5.640551e+04  -1.568351e-01  1.008e-02  1.964e+01  
 GE18   1.00e+00  1.51e+00  -5.640579e+04  -2.774119e-01  1.209e-02  1.965e+01  
 GE19   1.00e+00  1.53e+00  -5.640654e+04  -7.563036e-01  1.302e-02  1.962e+01  
 GE20   1.00e+00  1.50e+00  -5.640718e+04  -6.356126e-01  1.393e-02  1.960e+01  
 GE21   1.00e+00  1.68e+00  -5.640756e+04  -3.765068e-01  1.595e-02  1.970e+01  
 GE22   1.00e+00  1.85e+00  -5.640391e+04  3.649413e+00   1.628e-02  1.966e+01  
 GE23   2.30e+00  2.97e+00  -5.640485e+04  -9.438927e-01  1.667e-02  1.969e+01  
 GE24   2.29e+00  3.05e+00  -5.640624e+04  -1.389569e+00  1.065e-02  1.970e+01  
 GE25   2.58e+00  3.32e+00  -5.640650e+04  -2.610813e-01  1.114e-02  1.966e+01  
 GE26   2.55e+00  3.29e+00  -5.640622e+04  2.796118e-01   1.063e-02  1.962e+01  
 GE27   1.98e+00  3.01e+00  -5.640531e+04  9.116653e-01   1.019e-02  1.964e+01  
 GE28   1.64e+00  3.17e+00  -5.640515e+04  1.632856e-01   1.239e-02  1.963e+01  
 GE29   2.08e+00  3.28e+00  -5.640607e+04  -9.234837e-01  7.815e-03  1.965e+01  
 GE30   1.34e+00  3.79e+00  -5.640631e+04  -2.364891e-01  5.740e-03  1.971e+01  
 GE31   1.35e+00  4.04e+00  -5.640655e+04  -2.430566e-01  3.429e-03  1.965e+01  
 GE32   1.14e+00  4.37e+00  -5.640662e+04  -6.561471e-02  2.948e-03  1.961e+01  
 GE33   1.00e+00  4.63e+00  -5.640680e+04  -1.849609e-01  3.413e-03  1.964e+01  
 GE34   1.00e+00  4.74e+00  -5.640706e+04  -2.611960e-01  4.425e-03  1.963e+01  
 GE35   1.00e+00  4.79e+00  -5.640704e+04  2.424216e-02   4.677e-03  1.961e+01  
 GE36   1.00e+00  4.82e+00  -5.640692e+04  1.138865e-01   4.345e-03  1.966e+01  
 GE37   1.00e+00  4.85e+00  -5.640677e+04  1.503796e-01   3.951e-03  1.970e+01  
 GE38   1.00e+00  4.87e+00  -5.640678e+04  -1.110326e-02  3.937e-03  1.961e+01  
 GE39   1.00e+00  4.94e+00  -5.640680e+04  -1.988853e-02  3.526e-03  1.964e+01  
 GE40   1.00e+00  5.00e+00  -5.640660e+04  2.010957e-01   3.160e-03  1.966e+01  
 GE41   1.15e+00  5.29e+00  -5.640671e+04  -1.054376e-01  2.461e-03  1.968e+01  
 GE42   1.19e+00  5.95e+00  -5.640774e+04  -1.032427e+00  8.554e-03  1.965e+01  
 GE43   9.59e-01  6.85e+00  -5.640905e+04  -1.311377e+00  2.298e-02  1.971e+01  
 GE44   1.37e+00  7.30e+00  -5.641272e+04  -3.663804e+00  2.665e-02  1.971e+01  
 GE45   1.01e+00  7.66e+00  -5.641272e+04  3.710352e-04   2.967e-02  1.962e+01  
 GE46   1.18e-03  7.86e+00  -5.641158e+04  1.139932e+00   3.200e-02  1.965e+01  
 GE47   -1.00e+00 7.29e+00  -5.641266e+04  -1.087739e+00  3.179e-02  1.961e+01  
 GE48   -1.00e+00 6.90e+00  -5.641353e+04  -8.703192e-01  3.148e-02  1.964e+01  
 GE49   -1.00e+00 6.61e+00  -5.641041e+04  3.121571e+00   3.166e-02  1.972e+01  
 GE50   -1.00e+00 6.54e+00  -5.640585e+04  4.563386e+00   3.133e-02  1.965e+01  
 GE51   -1.00e+00 6.76e+00  -5.638235e+04  2.349952e+01   3.235e-02  1.967e+01  
 GE52   -1.93e+00 1.06e+01  -5.636107e+04  2.127527e+01   5.549e-02  1.971e+01  
 GE53   5.34e+00  7.70e+00  -5.637028e+04  -9.207797e+00  5.249e-02  1.963e+01  
 GE54   1.78e+00  9.18e+00  -5.639567e+04  -2.538994e+01  3.373e-02  1.961e+01  
 GE55   8.26e-01  1.00e+01  -5.639979e+04  -4.117090e+00  2.532e-02  1.975e+01  
 GE56   1.38e+00  9.37e+00  -5.640396e+04  -4.168886e+00  1.638e-02  1.966e+01  
 GE57   9.71e-01  9.11e+00  -5.640625e+04  -2.288810e+00  1.219e-02  1.969e+01  
 GE58   9.90e-01  9.03e+00  -5.640654e+04  -2.920478e-01  9.420e-03  1.972e+01  
 GE59   7.94e-01  9.06e+00  -5.640662e+04  -8.451807e-02  8.583e-03  1.966e+01  
 GE60   9.49e-01  9.05e+00  -5.640611e+04  5.096305e-01   7.631e-03  1.962e+01  
 GE61   1.09e+00  9.09e+00  -5.640569e+04  4.251894e-01   6.156e-03  1.967e+01  
 GE62   9.67e-01  9.02e+00  -5.640551e+04  1.797911e-01   4.832e-03  1.965e+01  
 GE63   7.11e-01  8.90e+00  -5.640537e+04  1.343566e-01   4.794e-03  1.968e+01  
 GE64   7.51e-01  8.79e+00  -5.640509e+04  2.839157e-01   3.936e-03  1.969e+01  
 GE65   9.68e-01  9.71e+00  -5.640528e+04  -1.936322e-01  1.048e-02  1.968e+01  
 GE66   9.71e-01  9.76e+00  -5.640573e+04  -4.504034e-01  1.039e-02  1.961e+01  
 GE67   1.00e+00  9.78e+00  -5.640658e+04  -8.416892e-01  1.132e-02  1.969e+01  
 GE68   1.00e+00  9.78e+00  -5.640745e+04  -8.706661e-01  1.170e-02  1.960e+01  
 GE69   1.00e+00  9.77e+00  -5.640762e+04  -1.750036e-01  1.185e-02  1.970e+01  
 GE70   1.00e+00  9.76e+00  -5.640773e+04  -1.040956e-01  1.184e-02  1.967e+01  
 GE71   1.00e+00  9.76e+00  -5.640769e+04  3.709553e-02   1.193e-02  1.964e+01  
 GE72   1.00e+00  9.75e+00  -5.640776e+04  -7.199637e-02  1.207e-02  1.962e+01  
 GE73   1.00e+00  9.75e+00  -5.640353e+04  4.232264e+00   1.208e-02  1.967e+01  
 GE74   2.31e+00  9.75e+00  -5.640262e+04  9.074687e-01   2.311e-02  1.963e+01  
 GE75   1.16e+00  9.45e+00  -5.640313e+04  -5.068896e-01  1.761e-02  1.961e+01  
 GE76   9.57e-01  9.92e+00  -5.639848e+04  4.643881e+00   1.516e-02  1.967e+01  
 GE77   3.37e-01  9.57e+00  -5.639883e+04  -3.437026e-01  2.010e-02  1.968e+01  
 GE78   5.54e-01  9.20e+00  -5.640434e+04  -5.512750e+00  9.294e-03  1.974e+01  
 GE79   7.65e-01  8.99e+00  -5.640513e+04  -7.848309e-01  5.691e-03  1.965e+01  
 GE80   7.21e-01  8.86e+00  -5.640533e+04  -2.072600e-01  4.272e-03  1.965e+01  
 GE81   6.02e-01  8.87e+00  -5.640535e+04  -1.620742e-02  3.295e-03  1.963e+01  
 GE82   5.95e-01  8.92e+00  -5.640530e+04  5.327436e-02   2.824e-03  1.967e+01  
 GE83   6.82e-01  8.79e+00  -5.640528e+04  1.948152e-02   2.465e-03  1.966e+01  
 GE84   5.88e-01  8.89e+00  -5.640529e+04  -1.421080e-02  1.613e-03  1.966e+01  
 GE85   4.94e-01  8.99e+00  -5.640527e+04  2.147979e-02   1.178e-03  1.970e+01  
 GE86   1.21e-01  9.52e+00  -5.640530e+04  -2.582107e-02  2.057e-03  1.966e+01  
 GE87   -2.51e-01 1.00e+01  -5.640534e+04  -4.730908e-02  3.280e-03  1.963e+01  
 GE88   -4.41e-01 1.04e+01  -5.640550e+04  -1.595841e-01  4.834e-03  1.965e+01  
 GE89   -3.98e-01 1.04e+01  -5.640597e+04  -4.693790e-01  5.274e-03  1.968e+01  
 GE90   -2.94e-01 1.03e+01  -5.640623e+04  -2.604616e-01  5.170e-03  1.967e+01  
 GE91   -2.59e-01 1.02e+01  -5.640626e+04  -2.348194e-02  5.085e-03  1.974e+01  
 GE92   -2.47e-01 1.02e+01  -5.640626e+04  -5.064826e-03  5.102e-03  1.968e+01  
 GE93   -2.39e-01 1.02e+01  -5.640625e+04  1.259786e-02   5.156e-03  1.966e+01  
 GE94   -2.46e-01 1.02e+01  -5.640606e+04  1.837490e-01   5.032e-03  1.968e+01  
 GE95   -2.30e-01 1.02e+01  -5.640599e+04  7.259032e-02   4.658e-03  1.969e+01  
 GE96   -2.34e-01 1.02e+01  -5.640611e+04  -1.224179e-01  4.477e-03  1.965e+01  
 GE97   -1.91e-01 1.03e+01  -5.640457e+04  1.546406e+00   5.562e-03  1.968e+01  
 GE98   8.28e-02  1.05e+01  -5.640488e+04  -3.137014e-01  6.800e-03  1.974e+01  
 GE99   -2.59e-01 1.07e+01  -5.640518e+04  -2.961764e-01  4.060e-03  1.964e+01  
 GE100  -7.20e-01 1.09e+01  -5.640529e+04  -1.130947e-01  3.687e-03  1.963e+01  
 GE101  -8.42e-01 1.10e+01  -5.640544e+04  -1.532142e-01  3.636e-03  1.970e+01  
 GE102  -1.21e+00 1.11e+01  -5.640540e+04  3.988811e-02   6.075e-03  1.966e+01  
 GE103  -1.28e+00 1.11e+01  -5.640525e+04  1.537378e-01   5.853e-03  1.964e+01  
 GE104  -1.05e+00 1.11e+01  -5.640531e+04  -6.472646e-02  3.441e-03  1.970e+01  
 GE105  -8.58e-01 1.12e+01  -5.640538e+04  -6.220159e-02  2.404e-03  1.971e+01  
 GE106  -8.38e-01 1.12e+01  -5.640539e+04  -1.534502e-02  2.070e-03  1.962e+01  
 GE107  -8.45e-01 1.13e+01  -5.640538e+04  1.113101e-02   1.695e-03  1.967e+01  
 GE108  -7.70e-01 1.13e+01  -5.640537e+04  1.128489e-02   1.171e-03  1.965e+01  
 GE109  -5.94e-01 1.14e+01  -5.639937e+04  6.002726e+00   7.396e-04  1.963e+01  
SCF restart after this step!
 GE110  -1.63e+00 1.16e+01  -5.640016e+04  -7.893728e-01  1.002e-02  1.968e+01  
 GE111  -2.76e+00 1.27e+01  -5.639958e+04  5.800385e-01   2.531e-02  1.962e+01  
 GE112  -1.17e+00 1.19e+01  -5.640497e+04  -5.394252e+00  1.060e-02  1.961e+01  
 GE113  -6.38e-01 1.19e+01  -5.640536e+04  -3.910719e-01  5.800e-03  1.964e+01  
 GE114  -5.11e-01 1.18e+01  -5.640537e+04  -1.111240e-02  4.230e-03  1.960e+01  
 GE115  -5.22e-01 1.17e+01  -5.640538e+04  -6.095467e-03  2.773e-03  1.958e+01  
 GE116  -5.97e-01 1.16e+01  -5.640540e+04  -1.898381e-02  1.641e-03  1.965e+01  
 GE117  -6.26e-01 1.16e+01  -5.640540e+04  -3.742179e-03  1.383e-03  1.960e+01  
 GE118  -6.28e-01 1.16e+01  -5.640540e+04  6.942511e-04   1.414e-03  1.966e+01  
 GE119  -6.29e-01 1.16e+01  -5.640539e+04  1.346921e-02   1.257e-03  1.968e+01  
 GE120  -7.05e-01 1.15e+01  -5.640541e+04  -1.872559e-02  4.110e-04  1.960e+01  
 GE121  -7.06e-01 1.16e+01  -5.640541e+04  -1.488393e-03  2.839e-04  1.961e+01  
 GE122  -7.15e-01 1.16e+01  -5.640541e+04  -1.509839e-03  3.028e-04  1.964e+01  
 GE123  -7.10e-01 1.16e+01  -5.640541e+04  -1.060166e-03  2.446e-04  1.961e+01  
 GE124  -7.23e-01 1.16e+01  -5.640541e+04  -3.708625e-03  2.244e-04  1.958e+01  
 GE125  -7.31e-01 1.17e+01  -5.640542e+04  -2.333899e-03  2.318e-04  1.967e+01  
 GE126  -7.40e-01 1.17e+01  -5.640542e+04  -3.908177e-03  2.175e-04  1.962e+01  
 GE127  -7.51e-01 1.17e+01  -5.640542e+04  -3.469341e-03  2.107e-04  1.957e+01  
 GE128  -7.54e-01 1.17e+01  -5.640542e+04  -2.105861e-04  2.120e-04  1.965e+01  
 GE129  -7.50e-01 1.17e+01  -5.640542e+04  8.949440e-04   2.161e-04  1.960e+01  
 GE130  -7.45e-01 1.17e+01  -5.640542e+04  1.419262e-03   2.257e-04  1.959e+01  
 GE131  -7.35e-01 1.17e+01  -5.640542e+04  9.860564e-04   2.233e-04  1.963e+01  
 GE132  -7.31e-01 1.17e+01  -5.640542e+04  1.161647e-03   2.205e-04  1.964e+01  
 GE133  -7.24e-01 1.17e+01  -5.640542e+04  1.582129e-03   2.255e-04  1.962e+01  
 GE134  -6.96e-01 1.18e+01  -5.640542e+04  2.298556e-03   2.225e-04  1.961e+01  
 GE135  -6.66e-01 1.18e+01  -5.640542e+04  2.819425e-04   2.229e-04  1.958e+01  
 GE136  -6.53e-01 1.18e+01  -5.640542e+04  3.791480e-04   2.120e-04  1.959e+01  
 GE137  -6.58e-01 1.18e+01  -5.640541e+04  3.100867e-04   2.090e-04  1.962e+01  
 GE138  -6.70e-01 1.19e+01  -5.640542e+04  -8.609418e-04  2.295e-04  1.963e+01  
 GE139  -6.96e-01 1.19e+01  -5.640542e+04  -6.897010e-03  2.359e-04  1.961e+01  
 GE140  -6.95e-01 1.20e+01  -5.640542e+04  -2.186592e-03  2.200e-04  1.962e+01  
 GE141  -7.18e-01 1.20e+01  -5.640543e+04  -5.724952e-03  2.067e-04  1.959e+01  
 GE142  -7.23e-01 1.21e+01  -5.640543e+04  -6.031095e-04  2.063e-04  1.957e+01  
 GE143  -7.32e-01 1.21e+01  -5.640543e+04  -1.014885e-03  1.953e-04  1.963e+01  
 GE144  -7.46e-01 1.21e+01  -5.640543e+04  -1.545955e-03  1.830e-04  1.961e+01  
 GE145  -7.76e-01 1.21e+01  -5.640544e+04  -4.194171e-03  2.017e-04  1.958e+01  
 GE146  -7.66e-01 1.21e+01  -5.640544e+04  -5.084110e-04  1.999e-04  1.966e+01  
 GE147  -7.69e-01 1.20e+01  -5.640544e+04  2.545887e-03   1.933e-04  1.960e+01  
 GE148  -7.69e-01 1.21e+01  -5.640544e+04  -3.400833e-03  2.076e-04  1.961e+01  
 GE149  -7.55e-01 1.21e+01  -5.640544e+04  2.895120e-03   1.938e-04  1.961e+01  
 GE150  -7.66e-01 1.22e+01  -5.640544e+04  -5.212321e-03  1.816e-04  1.962e+01  
 GE151  -7.56e-01 1.22e+01  -5.640544e+04  1.163109e-03   1.759e-04  1.959e+01  
 GE152  -7.56e-01 1.22e+01  -5.640544e+04  1.626298e-04   1.746e-04  1.959e+01  
 GE153  -7.66e-01 1.22e+01  -5.640544e+04  -8.251671e-04  1.848e-04  1.966e+01  
 GE154  -7.59e-01 1.22e+01  -5.640544e+04  1.237823e-03   1.832e-04  1.961e+01  
 GE155  -7.47e-01 1.22e+01  -5.640544e+04  2.306803e-03   1.764e-04  1.963e+01  
 GE156  -7.32e-01 1.22e+01  -5.640543e+04  2.938333e-03   1.851e-04  1.968e+01  
 GE157  -7.16e-01 1.22e+01  -5.640543e+04  2.508645e-03   1.969e-04  1.960e+01  
 GE158  -7.09e-01 1.22e+01  -5.640543e+04  4.517976e-03   1.956e-04  1.960e+01  
 GE159  -7.06e-01 1.22e+01  -5.640543e+04  -6.034826e-03  1.872e-04  1.965e+01  
 GE160  -7.14e-01 1.22e+01  -5.640543e+04  -1.042298e-03  1.783e-04  1.960e+01  
 GE161  -7.29e-01 1.21e+01  -5.640544e+04  -1.633451e-03  1.751e-04  1.961e+01  
 GE162  -7.46e-01 1.21e+01  -5.640545e+04  -9.964426e-03  1.812e-04  1.968e+01  
 GE163  -7.67e-01 1.21e+01  -5.640545e+04  1.005711e-03   1.793e-04  1.964e+01  
 GE164  -8.04e-01 1.21e+01  -5.640545e+04  -7.731922e-03  1.896e-04  1.961e+01  
 GE165  -8.08e-01 1.21e+01  -5.640545e+04  1.354714e-03   1.774e-04  1.966e+01  
 GE166  -8.00e-01 1.22e+01  -5.640545e+04  4.460272e-03   1.911e-04  1.962e+01  
 GE167  -7.81e-01 1.21e+01  -5.640544e+04  7.596311e-03   2.050e-04  1.960e+01  
 GE168  -7.88e-01 1.21e+01  -5.640545e+04  -1.086232e-02  1.611e-04  1.964e+01  
 GE169  -7.81e-01 1.21e+01  -5.640545e+04  2.023356e-03   1.777e-04  1.964e+01  
 GE170  -7.81e-01 1.21e+01  -5.640545e+04  2.067364e-03   1.841e-04  1.964e+01  
 GE171  -7.84e-01 1.21e+01  -5.640544e+04  3.003428e-03   1.743e-04  1.971e+01  
 GE172  -7.65e-01 1.22e+01  -5.640544e+04  3.117091e-03   1.749e-04  1.962e+01  
 GE173  -7.63e-01 1.22e+01  -5.640544e+04  8.792847e-04   1.783e-04  1.961e+01  
 GE174  -7.82e-01 1.22e+01  -5.640544e+04  -5.077311e-03  1.918e-04  1.968e+01  
 GE175  -7.80e-01 1.22e+01  -5.640545e+04  -7.959935e-04  1.785e-04  1.960e+01  
 GE176  -7.97e-01 1.22e+01  -5.640545e+04  -2.493155e-03  1.735e-04  1.963e+01  
 GE177  -7.78e-01 1.22e+01  -5.640545e+04  1.321159e-03   1.650e-04  1.964e+01  
 GE178  -7.60e-01 1.21e+01  -5.640545e+04  9.000261e-04   2.014e-04  1.964e+01  
 GE179  -7.63e-01 1.21e+01  -5.640545e+04  -6.091549e-04  1.791e-04  1.960e+01  
 GE180  -7.51e-01 1.21e+01  -5.640544e+04  6.963342e-03   1.690e-04  1.964e+01  
 GE181  -7.39e-01 1.22e+01  -5.640543e+04  1.336241e-02   1.816e-04  1.961e+01  
 GE182  -7.58e-01 1.22e+01  -5.640541e+04  1.749004e-02   2.177e-04  1.959e+01  
 GE183  -7.80e-01 1.21e+01  -5.640546e+04  -4.693610e-02  4.446e-04  1.969e+01  
 GE184  -7.79e-01 1.21e+01  -5.640546e+04  -5.418213e-03  3.088e-04  1.963e+01  
 GE185  -7.83e-01 1.20e+01  -5.640546e+04  -3.003049e-03  1.935e-04  1.961e+01  
 GE186  -7.87e-01 1.20e+01  -5.640546e+04  5.845393e-04   1.667e-04  1.963e+01  
 GE187  -7.59e-01 1.19e+01  -5.640545e+04  1.010471e-02   2.008e-04  1.960e+01  
 GE188  -7.75e-01 1.19e+01  -5.640547e+04  -1.395391e-02  2.339e-04  1.959e+01  
 GE189  -7.68e-01 1.20e+01  -5.640546e+04  3.950540e-03   2.922e-04  1.963e+01  
 GE190  -7.57e-01 1.20e+01  -5.640546e+04  8.408617e-04   2.357e-04  1.966e+01  
 GE191  -7.65e-01 1.20e+01  -5.640546e+04  4.188027e-03   2.035e-04  1.965e+01  
 GE192  -7.70e-01 1.21e+01  -5.640545e+04  3.234723e-03   1.827e-04  1.964e+01  
 GE193  -7.62e-01 1.20e+01  -5.640546e+04  -1.478590e-03  1.927e-04  1.961e+01  
 GE194  -7.64e-01 1.20e+01  -5.640546e+04  -1.853071e-03  1.957e-04  1.960e+01  
 GE195  -7.70e-01 1.20e+01  -5.640546e+04  -4.592858e-03  1.771e-04  1.962e+01  
 GE196  -7.60e-01 1.20e+01  -5.640546e+04  1.092127e-03   1.780e-04  1.960e+01  
 GE197  -7.58e-01 1.20e+01  -5.640546e+04  -1.873874e-03  1.794e-04  1.960e+01  
 GE198  -7.58e-01 1.20e+01  -5.640546e+04  2.321574e-04   1.797e-04  1.962e+01  
 GE199  -7.65e-01 1.21e+01  -5.640546e+04  9.815021e-04   1.859e-04  1.962e+01  
 GE200  -7.64e-01 1.21e+01  -5.640546e+04  4.168802e-03   1.846e-04  1.960e+01  
 !! CONVERGENCE HAS NOT BEEN ACHIEVED !!

Using U-Ramping method with uramping=1.0 eV & mixing_restart=1e-3 find a true ferromagnetic states, see link:

START CHARGE      : atomic
 DONE(6.12782    SEC) : INIT SCF
 ITER   TMAG      AMAG      ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 Current U = 0 Ry 
 GE1    3.12e+00  5.81e+00  -5.643608e+04  0.000000e+00   1.445e-01  4.361e+01  
 GE2    4.30e+00  5.16e+00  -5.643505e+04  1.028803e+00   6.615e-02  4.320e+01  
 GE3    1.27e+00  1.76e+00  -5.632582e+04  1.092304e+02   1.182e-01  3.895e+01  
 GE4    3.24e+00  3.67e+00  -5.641369e+04  -8.786815e+01  1.173e-01  3.899e+01  
 GE5    2.29e+00  2.75e+00  -5.643964e+04  -2.594506e+01  4.787e-02  3.899e+01  
 GE6    2.98e+00  3.27e+00  -5.644592e+04  -6.278454e+00  4.291e-02  3.945e+01  
 GE7    3.29e-01  8.31e-01  -5.644673e+04  -8.125915e-01  3.505e-02  3.985e+01  
 GE8    6.59e-01  1.05e+00  -5.644672e+04  6.983875e-03   3.215e-02  3.987e+01  
 GE9    7.21e-01  1.21e+00  -5.644670e+04  2.267968e-02   3.161e-02  3.989e+01  
 GE10   9.71e-01  1.56e+00  -5.644682e+04  -1.163916e-01  2.804e-02  3.992e+01  
 GE11   4.67e-01  1.61e+00  -5.644589e+04  9.224854e-01   2.918e-02  3.991e+01  
 GE12   9.35e-01  2.15e+00  -5.644737e+04  -1.478614e+00  2.043e-02  3.990e+01  
 GE13   1.17e+00  4.01e+00  -5.642167e+04  2.570651e+01   4.865e-02  3.992e+01  
 GE14   -4.02e-01 1.53e+00  -5.644255e+04  -2.088274e+01  2.920e-02  3.993e+01  
 GE15   2.24e+00  2.70e+00  -5.644616e+04  -3.612932e+00  1.580e-02  3.988e+01  
 GE16   2.44e+00  2.83e+00  -5.644621e+04  -5.376242e-02  1.526e-02  3.996e+01  
 GE17   2.43e+00  2.79e+00  -5.644674e+04  -5.282053e-01  1.409e-02  4.074e+01  
 GE18   1.82e+00  2.28e+00  -5.644697e+04  -2.235006e-01  1.692e-02  4.036e+01  
 GE19   2.67e+00  2.95e+00  -5.644708e+04  -1.099744e-01  1.403e-02  3.992e+01  
 GE20   2.64e+00  2.94e+00  -5.644670e+04  3.768506e-01   1.520e-02  3.988e+01  
 GE21   2.77e+00  3.06e+00  -5.644682e+04  -1.217191e-01  1.372e-02  3.989e+01  
 GE22   2.63e+00  3.08e+00  -5.644178e+04  5.039296e+00   1.640e-02  3.996e+01  
 GE23   1.82e+00  2.67e+00  -5.642838e+04  1.340167e+01   4.510e-02  4.219e+01  
 GE24   2.98e+00  3.23e+00  -5.644668e+04  -1.830052e+01  1.221e-02  4.222e+01  
 GE25   3.00e+00  3.21e+00  -5.644613e+04  5.523424e-01   1.073e-02  4.223e+01  
 GE26   3.00e+00  3.17e+00  -5.644585e+04  2.797233e-01   9.957e-03  4.218e+01  
 GE27   2.99e+00  3.14e+00  -5.644559e+04  2.560147e-01   8.992e-03  4.218e+01  
 GE28   2.57e+00  2.72e+00  -5.644569e+04  -9.443822e-02  7.382e-03  4.218e+01  
 GE29   3.00e+00  3.13e+00  -5.644530e+04  3.839809e-01   8.961e-03  4.218e+01  
 GE30   1.47e+00  1.74e+00  -5.644551e+04  -2.107708e-01  6.503e-03  4.247e+01  
 GE31   2.30e+00  2.47e+00  -5.644536e+04  1.488416e-01   5.930e-03  4.065e+01  
 GE32   6.65e-01  1.13e+00  -5.644603e+04  -6.617290e-01  8.356e-03  3.996e+01  
 GE33   -1.19e-02 6.72e-01  -5.644640e+04  -3.723586e-01  1.058e-02  3.996e+01  
 GE34   2.02e-02  6.71e-01  -5.644656e+04  -1.565881e-01  1.056e-02  3.998e+01  
 GE35   2.85e-01  7.97e-01  -5.644618e+04  3.763776e-01   1.113e-02  3.999e+01  
 GE36   3.09e-01  9.37e-01  -5.644619e+04  -6.154527e-03  1.055e-02  3.995e+01  
 GE37   4.06e-01  1.09e+00  -5.644622e+04  -3.671759e-02  1.034e-02  3.991e+01  
 GE38   3.17e-01  9.06e-01  -5.644626e+04  -3.755320e-02  1.051e-02  3.996e+01  
 GE39   3.35e-01  8.37e-01  -5.644624e+04  1.757699e-02   1.055e-02  3.994e+01  
 GE40   4.06e-01  8.48e-01  -5.644420e+04  2.037339e+00   1.056e-02  4.101e+01  
 GE41   1.99e+00  2.34e+00  -5.644248e+04  1.722438e+00   1.488e-02  4.224e+01  
 GE42   2.20e+00  2.40e+00  -5.644108e+04  1.406369e+00   3.633e-02  4.226e+01  
 GE43   1.15e+00  1.44e+00  -5.644569e+04  -4.609070e+00  9.438e-03  4.229e+01  
 GE44   1.62e+00  1.86e+00  -5.644576e+04  -7.181652e-02  5.683e-03  4.247e+01  
 GE45   2.05e+00  2.25e+00  -5.644571e+04  4.293375e-02   6.108e-03  4.271e+01  
 GE46   2.15e+00  2.34e+00  -5.644557e+04  1.434280e-01   5.778e-03  4.226e+01  
 GE47   2.27e+00  2.44e+00  -5.644557e+04  -2.824542e-03  6.314e-03  4.249e+01  
 GE48   2.50e+00  2.60e+00  -5.644559e+04  -1.678239e-02  5.969e-03  4.250e+01  
 GE49   2.36e+00  2.46e+00  -5.644558e+04  1.394962e-02   6.126e-03  4.250e+01  
 GE50   2.54e+00  2.63e+00  -5.644557e+04  6.226803e-03   5.600e-03  4.259e+01  
 GE51   2.94e+00  3.02e+00  -5.644513e+04  4.401538e-01   6.353e-03  4.247e+01  
 GE52   2.35e+00  2.52e+00  -5.644578e+04  -6.453024e-01  5.375e-03  4.247e+01  
 GE53   2.09e+00  2.27e+00  -5.644568e+04  9.235294e-02   5.221e-03  4.252e+01  
 GE54   2.60e+00  2.75e+00  -5.644568e+04  -8.436177e-04  5.823e-03  4.243e+01  
 GE55   2.12e+00  2.30e+00  -5.644562e+04  6.335341e-02   4.487e-03  4.155e+01  
 GE56   1.65e+00  1.85e+00  -5.644551e+04  1.139069e-01   4.952e-03  4.156e+01  
 GE57   2.11e+00  2.20e+00  -5.644554e+04  -3.693475e-02  2.290e-03  4.154e+01  
 GE58   2.44e+00  2.52e+00  -5.644553e+04  1.204534e-02   2.658e-03  4.159e+01  
 GE59   1.97e+00  2.06e+00  -5.644552e+04  7.531016e-03   3.151e-03  4.195e+01  
 GE60   2.72e+00  2.80e+00  -5.644552e+04  -7.897126e-04  3.712e-03  4.066e+01  
 GE61   2.87e+00  2.93e+00  -5.644556e+04  -3.758094e-02  1.499e-03  4.036e+01  
 GE62   2.89e+00  2.96e+00  -5.644556e+04  2.261840e-04   1.678e-03  4.041e+01  
 GE63   2.95e+00  3.02e+00  -5.644557e+04  -6.139509e-03  1.359e-03  4.041e+01  
 GE64   2.99e+00  3.06e+00  -5.644557e+04  4.894805e-04   1.140e-03  4.040e+01  
 GE65   2.99e+00  3.09e+00  -5.644557e+04  -5.420998e-03  1.236e-03  4.042e+01  
 GE66   3.00e+00  3.11e+00  -5.644557e+04  7.122702e-04   1.089e-03  4.037e+01  
 GE67   3.00e+00  3.11e+00  -5.644671e+04  -1.137957e+00  8.465e-04  4.040e+01  
SCF restart after this step!
 Current U = 7.350e-02 Ry 
 GE68   3.34e+00  3.47e+00  -5.642468e+04  2.203046e+01   1.767e-02  4.045e+01  
 GE69   3.15e+00  3.29e+00  -5.638959e+04  3.509109e+01   8.798e-02  4.045e+01  
 GE70   2.98e+00  3.29e+00  -5.643687e+04  -4.728583e+01  1.350e-02  4.043e+01  
 GE71   2.99e+00  3.26e+00  -5.643733e+04  -4.547067e-01  1.064e-02  4.049e+01  
 GE72   3.00e+00  3.20e+00  -5.643729e+04  3.489581e-02   6.473e-03  4.068e+01  
 GE73   2.95e+00  3.09e+00  -5.643725e+04  3.962901e-02   5.807e-03  4.066e+01  
 GE74   2.95e+00  3.07e+00  -5.643732e+04  -6.078555e-02  4.279e-03  4.067e+01  
 GE75   3.00e+00  3.12e+00  -5.643734e+04  -2.372153e-02  3.841e-03  4.067e+01  
 GE76   3.00e+00  3.12e+00  -5.643735e+04  -1.206319e-02  3.087e-03  4.073e+01  
 GE77   3.00e+00  3.12e+00  -5.643734e+04  1.050231e-02   2.725e-03  4.069e+01  
 GE78   3.00e+00  3.13e+00  -5.643725e+04  8.726234e-02   2.543e-03  4.070e+01  
 GE79   2.96e+00  3.13e+00  -5.643730e+04  -5.108973e-02  3.569e-03  4.073e+01  
 GE80   3.00e+00  3.13e+00  -5.643734e+04  -3.626838e-02  1.764e-03  4.071e+01  
 GE81   3.00e+00  3.13e+00  -5.643734e+04  3.174178e-04   1.318e-03  4.185e+01  
 GE82   3.00e+00  3.14e+00  -5.643700e+04  3.366706e-01   8.524e-04  4.181e+01  
SCF restart after this step!
 Current U = 1.470e-01 Ry 
 GE83   3.00e+00  3.28e+00  -5.642765e+04  9.356167e+00   7.755e-03  4.181e+01  
 GE84   7.21e-01  1.37e+00  -5.642751e+04  1.417318e-01   1.618e-02  4.182e+01  
 GE85   2.51e+00  2.77e+00  -5.642903e+04  -1.528229e+00  7.608e-03  4.180e+01  
 GE86   2.88e+00  3.00e+00  -5.642930e+04  -2.685701e-01  3.234e-03  4.179e+01  
 GE87   3.00e+00  3.13e+00  -5.642937e+04  -6.268000e-02  2.822e-03  4.183e+01  
 GE88   3.00e+00  3.14e+00  -5.642938e+04  -1.734236e-02  2.477e-03  4.238e+01  
 GE89   3.00e+00  3.16e+00  -5.642939e+04  -1.162983e-02  2.399e-03  4.290e+01  
 GE90   3.00e+00  3.17e+00  -5.642940e+04  -3.923906e-03  2.400e-03  4.264e+01  
 GE91   3.00e+00  3.17e+00  -5.642940e+04  -2.642308e-03  2.463e-03  4.266e+01  
 GE92   3.00e+00  3.17e+00  -5.642940e+04  -2.880143e-03  2.437e-03  4.269e+01  
 GE93   3.00e+00  3.17e+00  -5.642939e+04  1.309363e-02   2.534e-03  4.261e+01  
 GE94   3.00e+00  3.19e+00  -5.642940e+04  -6.948405e-03  2.083e-03  4.257e+01  
 GE95   3.00e+00  3.20e+00  -5.642939e+04  3.159809e-03   1.880e-03  4.260e+01  
 GE96   3.00e+00  3.23e+00  -5.642940e+04  -7.820979e-03  1.520e-03  4.288e+01  
 GE97   3.00e+00  3.25e+00  -5.642940e+04  -2.638586e-03  1.564e-03  4.260e+01  
 GE98   2.71e+00  3.07e+00  -5.642938e+04  2.608020e-02   2.088e-03  4.263e+01  
 GE99   2.61e+00  3.07e+00  -5.642937e+04  9.058360e-03   1.731e-03  4.277e+01  
 GE100  2.98e+00  3.26e+00  -5.642938e+04  -5.986648e-03  1.333e-03  4.257e+01  
 GE101  3.00e+00  3.28e+00  -5.642941e+04  -2.939455e-02  1.353e-03  4.260e+01  
 GE102  3.00e+00  3.32e+00  -5.642941e+04  -7.594541e-03  1.600e-03  4.270e+01  
 GE103  3.00e+00  3.26e+00  -5.642940e+04  1.321590e-02   1.454e-03  4.267e+01  
 GE104  2.99e+00  3.28e+00  -5.642939e+04  4.811303e-03   1.291e-03  4.260e+01  
 GE105  2.75e+00  3.15e+00  -5.642939e+04  3.745273e-04   1.634e-03  4.260e+01  
 GE106  2.39e+00  3.08e+00  -5.642938e+04  1.027138e-02   2.301e-03  4.262e+01  
 GE107  2.47e+00  3.07e+00  -5.642941e+04  -2.271565e-02  1.990e-03  4.261e+01  
 GE108  1.72e+00  3.01e+00  -5.642939e+04  2.018826e-02   3.810e-03  4.260e+01  
 GE109  2.04e+00  3.10e+00  -5.642943e+04  -3.843582e-02  2.851e-03  4.265e+01  
 GE110  1.53e+00  3.19e+00  -5.642926e+04  1.665432e-01   4.154e-03  4.132e+01  
 GE111  2.94e+00  3.21e+00  -5.642939e+04  -1.288509e-01  1.273e-03  4.057e+01  
 GE112  3.00e+00  3.24e+00  -5.642940e+04  -1.586583e-02  1.229e-03  4.072e+01  
 GE113  3.00e+00  3.23e+00  -5.642940e+04  -4.768082e-04  1.196e-03  4.083e+01  
 GE114  3.00e+00  3.24e+00  -5.642940e+04  3.647451e-03   1.143e-03  4.005e+01  
 GE115  3.00e+00  3.25e+00  -5.642940e+04  2.850823e-03   1.033e-03  3.996e+01  
 GE116  3.00e+00  3.26e+00  -5.643026e+04  -8.650560e-01  9.166e-04  4.007e+01  
SCF restart after this step!
 Current U = 2.205e-01 Ry 
 GE117  2.05e+00  2.68e+00  -5.641787e+04  1.239481e+01   9.609e-03  4.016e+01  
 GE118  1.81e+00  2.38e+00  -5.642135e+04  -3.481129e+00  1.204e-02  4.014e+01  
 GE119  2.70e+00  3.04e+00  -5.642180e+04  -4.488781e-01  7.274e-03  4.013e+01  
 GE120  2.48e+00  2.87e+00  -5.642177e+04  2.702445e-02   5.319e-03  4.015e+01  
 GE121  2.96e+00  3.27e+00  -5.642181e+04  -3.970424e-02  5.168e-03  4.015e+01  
 GE122  2.97e+00  3.29e+00  -5.642179e+04  1.880312e-02   4.596e-03  4.011e+01  
 GE123  2.99e+00  3.32e+00  -5.642180e+04  -1.189620e-02  3.940e-03  4.011e+01  
 GE124  2.99e+00  3.35e+00  -5.642181e+04  -5.617594e-03  3.888e-03  4.015e+01  
 GE125  2.99e+00  3.37e+00  -5.642182e+04  -1.249849e-02  3.915e-03  4.015e+01  
 GE126  2.99e+00  3.31e+00  -5.642167e+04  1.487565e-01   3.756e-03  4.015e+01  
 GE127  3.00e+00  3.38e+00  -5.642175e+04  -7.875543e-02  2.707e-03  4.014e+01  
 GE128  3.00e+00  3.35e+00  -5.642173e+04  2.064215e-02   2.384e-03  4.064e+01  
 GE129  3.00e+00  3.43e+00  -5.642174e+04  -4.466501e-03  3.621e-03  4.131e+01  
 GE130  3.00e+00  3.46e+00  -5.642176e+04  -2.979147e-02  2.096e-03  4.291e+01  
 GE131  3.00e+00  3.49e+00  -5.642177e+04  -8.482944e-03  1.864e-03  4.350e+01  
 GE132  3.00e+00  3.54e+00  -5.642179e+04  -1.486303e-02  1.866e-03  4.344e+01  
 GE133  3.00e+00  3.56e+00  -5.642179e+04  2.588614e-04   1.935e-03  4.346e+01  
 GE134  3.00e+00  3.52e+00  -5.642178e+04  1.030656e-02   2.200e-03  4.345e+01  
 GE135  3.00e+00  3.62e+00  -5.642179e+04  -9.982577e-03  2.120e-03  4.345e+01  
 GE136  3.00e+00  3.68e+00  -5.642180e+04  -1.627077e-02  2.005e-03  4.348e+01  
 GE137  3.00e+00  3.72e+00  -5.642180e+04  6.160248e-03   1.910e-03  4.348e+01  
 GE138  3.00e+00  3.80e+00  -5.642180e+04  -5.493411e-03  1.881e-03  4.344e+01  
 GE139  3.00e+00  3.84e+00  -5.642181e+04  -4.829548e-03  1.890e-03  4.347e+01  
 GE140  3.00e+00  3.87e+00  -5.642181e+04  2.428198e-03   2.027e-03  4.344e+01  
 GE141  3.00e+00  3.90e+00  -5.642181e+04  -7.698413e-04  2.092e-03  4.343e+01  
 GE142  3.00e+00  3.88e+00  -5.642182e+04  -1.162931e-02  1.985e-03  4.344e+01  
 GE143  3.00e+00  3.87e+00  -5.642180e+04  2.075579e-02   1.959e-03  4.344e+01  
 GE144  3.00e+00  3.91e+00  -5.642181e+04  -1.354918e-02  1.933e-03  4.344e+01  
 GE145  3.00e+00  3.80e+00  -5.642180e+04  7.596053e-03   1.656e-03  4.343e+01  
 GE146  3.00e+00  3.77e+00  -5.642180e+04  7.469397e-03   1.613e-03  4.184e+01  
 GE147  3.00e+00  3.85e+00  -5.642182e+04  -1.989196e-02  1.470e-03  4.012e+01  
 GE148  3.00e+00  3.86e+00  -5.642182e+04  -1.421324e-03  1.439e-03  3.887e+01  
 GE149  3.00e+00  3.87e+00  -5.642181e+04  7.341181e-03   1.366e-03  3.848e+01  
 GE150  3.00e+00  3.92e+00  -5.642181e+04  -3.000970e-03  1.403e-03  3.842e+01  
 GE151  3.00e+00  3.87e+00  -5.642182e+04  -7.729808e-03  1.442e-03  3.846e+01  
 GE152  3.00e+00  3.90e+00  -5.642181e+04  9.635909e-03   1.378e-03  3.849e+01  
 GE153  3.00e+00  3.92e+00  -5.642180e+04  1.193136e-02   1.301e-03  3.846e+01  
 GE154  3.00e+00  4.02e+00  -5.642181e+04  -9.904291e-03  1.221e-03  3.849e+01  
 GE155  2.91e+00  3.99e+00  -5.642179e+04  2.094328e-02   1.554e-03  3.848e+01  
 GE156  3.00e+00  4.05e+00  -5.642181e+04  -2.255482e-02  1.164e-03  3.591e+01  
 GE157  3.00e+00  4.16e+00  -5.642182e+04  -1.024711e-02  1.291e-03  3.689e+01  
 GE158  3.00e+00  4.15e+00  -5.642182e+04  1.325291e-03   1.293e-03  3.691e+01  
 GE159  3.00e+00  4.17e+00  -5.642182e+04  3.173861e-04   1.026e-03  3.693e+01  
 GE160  3.00e+00  4.17e+00  -5.642009e+04  1.732572e+00   9.761e-04  3.689e+01  
SCF restart after this step!
 Current U = 2.940e-01 Ry 
 GE161  3.00e+00  4.43e+00  -5.641413e+04  5.957251e+00   5.440e-03  3.684e+01  
 GE162  3.00e+00  4.50e+00  -5.641452e+04  -3.874477e-01  3.903e-03  3.669e+01  
 GE163  3.00e+00  4.56e+00  -5.641454e+04  -2.357304e-02  2.374e-03  3.679e+01  
 GE164  3.00e+00  4.63e+00  -5.641455e+04  -1.083649e-02  2.366e-03  3.680e+01  
 GE165  3.00e+00  4.67e+00  -5.641457e+04  -1.805952e-02  1.533e-03  3.678e+01  
 GE166  3.00e+00  4.75e+00  -5.641459e+04  -1.635286e-02  1.230e-03  3.678e+01  
 GE167  3.00e+00  4.76e+00  -5.641459e+04  1.173575e-04   1.097e-03  3.680e+01  
 GE168  3.00e+00  4.84e+00  -5.641461e+04  -2.695724e-02  1.464e-03  3.680e+01  
 GE169  3.00e+00  4.86e+00  -5.641464e+04  -2.685448e-02  1.667e-03  3.682e+01  
 GE170  3.00e+00  4.89e+00  -5.641459e+04  4.963532e-02   1.966e-03  3.548e+01  
 GE171  3.00e+00  4.86e+00  -5.641461e+04  -1.837977e-02  1.669e-03  3.597e+01  
 GE172  3.00e+00  4.86e+00  -5.641464e+04  -3.391560e-02  1.376e-03  3.596e+01  
 GE173  3.00e+00  4.85e+00  -5.641463e+04  1.334600e-02   1.464e-03  3.596e+01  
 GE174  3.00e+00  4.87e+00  -5.641463e+04  -3.978282e-03  1.508e-03  3.781e+01  
 GE175  3.00e+00  4.86e+00  -5.641255e+04  2.077734e+00   7.451e-04  4.115e+01  
SCF restart after this step!
 Current U = 3.675e-01 Ry 
 GE176  3.00e+00  5.08e+00  -5.640700e+04  5.558581e+00   6.532e-03  4.073e+01  
 GE177  3.00e+00  5.22e+00  -5.640758e+04  -5.850701e-01  5.126e-03  4.023e+01  
 GE178  3.00e+00  5.36e+00  -5.640744e+04  1.368679e-01   4.192e-03  4.026e+01  
 GE179  3.52e+00  5.62e+00  -5.640751e+04  -6.072095e-02  9.040e-03  4.027e+01  
 GE180  3.33e+00  5.73e+00  -5.640758e+04  -7.174152e-02  4.268e-03  4.124e+01  
 GE181  3.01e+00  5.51e+00  -5.640768e+04  -1.040191e-01  2.999e-03  4.153e+01  
 GE182  3.00e+00  5.66e+00  -5.640770e+04  -1.843306e-02  2.450e-03  4.174e+01  
 GE183  3.00e+00  5.68e+00  -5.640766e+04  4.287784e-02   2.278e-03  4.125e+01  
 GE184  3.00e+00  5.59e+00  -5.640765e+04  7.247643e-03   2.157e-03  4.182e+01  
 GE185  3.00e+00  5.51e+00  -5.640765e+04  -3.553120e-03  2.159e-03  4.241e+01  
 GE186  3.00e+00  5.44e+00  -5.640761e+04  4.502462e-02   2.420e-03  4.241e+01  
 GE187  3.00e+00  5.58e+00  -5.640761e+04  -4.010230e-03  2.210e-03  4.244e+01  
 GE188  3.00e+00  5.58e+00  -5.640763e+04  -1.555802e-02  1.174e-03  4.361e+01  
 GE189  3.00e+00  5.61e+00  -5.640464e+04  2.989228e+00   6.336e-04  4.415e+01  
SCF restart after this step!
 Current U = 3.778e-01 Ry 
 GE190  3.00e+00  5.76e+00  -5.640644e+04  -1.797587e+00  4.046e-03  4.422e+01  
 GE191  3.05e+00  5.84e+00  -5.640670e+04  -2.607853e-01  2.881e-03  4.384e+01  
 GE192  3.26e+00  5.96e+00  -5.640674e+04  -4.228100e-02  2.557e-03  4.385e+01  
 GE193  3.13e+00  6.01e+00  -5.640674e+04  -4.622767e-03  1.953e-03  4.386e+01  
 GE194  3.15e+00  6.50e+00  -5.640680e+04  -5.549103e-02  3.074e-03  4.384e+01  
 GE195  3.00e+00  6.66e+00  -5.640677e+04  3.305393e-02   2.350e-03  4.386e+01  
 GE196  3.00e+00  6.82e+00  -5.640680e+04  -2.995397e-02  1.645e-03  4.389e+01  
 GE197  3.00e+00  6.83e+00  -5.640685e+04  -5.137595e-02  1.861e-03  4.389e+01  
 GE198  3.00e+00  6.80e+00  -5.640685e+04  -8.639935e-05  2.113e-03  4.389e+01  
 GE199  3.00e+00  6.81e+00  -5.640684e+04  8.414292e-03   1.455e-03  4.393e+01  
 GE200  3.00e+00  6.83e+00  -5.640685e+04  -7.351874e-03  7.256e-04  4.388e+01  
 GE201  3.00e+00  6.86e+00  -5.640685e+04  -4.979797e-03  4.760e-04  4.386e+01  
 GE202  3.00e+00  6.89e+00  -5.640685e+04  -2.516876e-03  2.756e-04  4.388e+01  
 GE203  3.00e+00  6.91e+00  -5.640686e+04  -1.912188e-03  2.076e-04  4.394e+01  
 GE204  3.00e+00  6.93e+00  -5.640686e+04  -1.206458e-03  1.749e-04  4.389e+01  
 GE205  3.00e+00  6.97e+00  -5.640686e+04  -1.320221e-03  1.514e-04  4.391e+01  
 GE206  3.00e+00  7.03e+00  -5.640686e+04  -1.612023e-03  1.614e-04  4.388e+01  
 GE207  3.00e+00  7.10e+00  -5.640686e+04  -4.100614e-03  2.044e-04  4.387e+01  
 GE208  3.00e+00  7.16e+00  -5.640687e+04  -1.895965e-03  1.270e-04  4.390e+01  
 GE209  3.00e+00  7.21e+00  -5.640687e+04  -3.764875e-04  1.137e-04  4.387e+01  
 GE210  3.00e+00  7.28e+00  -5.640687e+04  -1.804090e-03  9.642e-05  4.398e+01  
 GE211  3.00e+00  7.35e+00  -5.640687e+04  -1.553104e-03  7.934e-05  4.397e+01  
 GE212  3.00e+00  7.40e+00  -5.640687e+04  -1.029082e-03  7.429e-05  4.395e+01  
 GE213  3.00e+00  7.40e+00  -5.640687e+04  3.578391e-05   6.531e-05  4.400e+01  
 GE214  3.00e+00  7.43e+00  -5.640687e+04  -2.926896e-04  4.760e-05  4.399e+01  
 GE215  3.00e+00  7.44e+00  -5.640687e+04  -1.292611e-04  4.226e-05  4.397e+01  
 GE216  3.00e+00  7.46e+00  -5.640687e+04  -1.763126e-04  3.635e-05  4.396e+01  
 GE217  3.00e+00  7.47e+00  -5.640687e+04  -6.515084e-05  3.098e-05  4.384e+01  
 GE218  3.00e+00  7.49e+00  -5.640687e+04  -1.117069e-04  3.095e-05  4.407e+01  
 GE219  3.00e+00  7.51e+00  -5.640687e+04  -3.317664e-06  2.885e-05  4.403e+01  
 GE220  3.00e+00  7.53e+00  -5.640687e+04  -1.711684e-04  2.293e-05  4.409e+01  
 GE221  3.00e+00  7.56e+00  -5.640687e+04  -2.620453e-04  2.039e-05  4.403e+01  
 GE222  3.00e+00  7.57e+00  -5.640687e+04  -2.540520e-06  1.763e-05  4.404e+01  
 GE223  3.00e+00  7.59e+00  -5.640687e+04  -7.517364e-05  1.568e-05  4.405e+01  
 GE224  3.00e+00  7.60e+00  -5.640687e+04  -4.327348e-05  1.251e-05  4.401e+01  
 GE225  3.00e+00  7.61e+00  -5.640687e+04  -2.841500e-05  1.053e-05  4.406e+01  
 GE226  3.00e+00  7.62e+00  -5.640687e+04  -1.440317e-05  8.583e-06  4.409e+01  
 GE227  3.00e+00  7.62e+00  -5.640687e+04  -2.929828e-06  7.980e-06  4.409e+01  
 GE228  3.00e+00  7.62e+00  -5.640687e+04  3.496733e-07   7.020e-06  4.408e+01  
 GE229  3.00e+00  7.62e+00  -5.640687e+04  -9.302648e-06  6.057e-06  4.409e+01  
 GE230  3.00e+00  7.62e+00  -5.640687e+04  -3.426756e-06  5.335e-06  4.407e+01  
 GE231  3.00e+00  7.62e+00  -5.640687e+04  -2.043642e-06  4.738e-06  4.408e+01  
 GE232  3.00e+00  7.62e+00  -5.640687e+04  -1.864487e-06  4.391e-06  4.409e+01  
 GE233  3.00e+00  7.62e+00  -5.640687e+04  -4.181403e-06  4.267e-06  4.389e+01  
 GE234  3.00e+00  7.62e+00  -5.640687e+04  -4.824038e-06  3.690e-06  4.342e+01  
 GE235  3.00e+00  7.62e+00  -5.640687e+04  -3.080585e-06  2.712e-06  4.342e+01  
 GE236  3.00e+00  7.62e+00  -5.640687e+04  -1.254495e-06  2.176e-06  4.343e+01  
 GE237  3.00e+00  7.62e+00  -5.640687e+04  -1.621282e-06  2.074e-06  4.267e+01  
 GE238  3.00e+00  7.62e+00  -5.640687e+04  1.815559e-07   1.784e-06  3.943e+01  
 GE239  3.00e+00  7.62e+00  -5.640687e+04  -2.398884e-07  1.421e-06  3.941e+01  
 GE240  3.00e+00  7.62e+00  -5.640687e+04  -8.918784e-07  9.410e-07  3.968e+01

… udamping

docs/advanced/input_files/input-main.md

source/module_elecstate/module_charge/charge_mixing.cpp

source/module_esolver/esolver_ks_lcao.cpp

source/module_elecstate/module_charge/charge_mixing.cpp

docs/advanced/input_files/input-main.md

… udamping

…f bool

…rstanding between GlobalV::MIXING_RESTART

…y called in this case.

WHUweiqingzhou added 4 commits April 2, 2024 11:14

add a new input parameter uramping, default is -1.0

74452a4

add a new member uramping in dftu.h and value it in Input_conv::Conve…

9e14cbb

…rt()

add a new member U0 in dftu.h and value it in Input_conv::Convert()

06d1827

set U zero if uramping > 0.1 in Input_conv::Convert()

14fd3a7

WHUweiqingzhou marked this pull request as draft April 2, 2024 03:41

WHUweiqingzhou added 6 commits April 2, 2024 12:53

add a new member function DFTU::uramping_update() to change U during SCF

0af2884

add a new member function DFTU::U_converged() to check if U=U0

34cb8a8

add uramping in esolver_lcao::iter_init() and change conv_elec

6df5dd3

make some minor changes

712ddc6

fix bug which only restart once

982b218

add a new member mixing_restart_count in Charge_Mixing

cdb6eec

WHUweiqingzhou marked this pull request as ready for review April 3, 2024 02:18

WHUweiqingzhou and others added 6 commits April 3, 2024 10:22

add U output at iter 1

b5233a7

Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…

13424be

… udamping

Merge branch 'develop' into udamping

dc47837

fix build error without LCAO

fa63e28

Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…

6c2780c

… udamping

Merge branch 'udamping' of github.com:WHUweiqingzhou/abacus-develop i…

91dcd72

…nto udamping

This was referenced Apr 3, 2024

Feature: need a math function to do linear fit #3815

Closed

SCF can not converged for Na0.5CoO2 with +U #3780

Closed

WHUweiqingzhou marked this pull request as draft April 3, 2024 10:21

add some output of U value during U-Raming

97601e7

WHUweiqingzhou marked this pull request as ready for review April 3, 2024 12:55

add some docs about uramping

a17bce7

mohanchen reviewed Apr 5, 2024

View reviewed changes

mohanchen and others added 4 commits April 5, 2024 16:45

Merge branch 'develop' into udamping

df2fe3a

modify under some comments

a58bde1

Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…

531d453

… udamping

Merge branch 'udamping' of github.com:WHUweiqingzhou/abacus-develop i…

241dcee

…nto udamping

WHUweiqingzhou added 2 commits April 8, 2024 13:28

Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…

62cd99a

… udamping

add a space in output

dadd104