
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-18
Date:   Wed Aug  9 01:18:22 2023
Arch:   x86_64
Pid:    212356
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 8
OpenMP: False
OMP_NUM_THREADS: 1

|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.571519   2.860846   2.898425   2.968959   3.043349   3.187550   3.344656 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.03245   0.325273   0.451691   0.391397   0.501385   0.486121   0.545769 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.575405   1.549865   1.711813   1.767196   1.944854   2.039665   2.295794 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.016533   0.283604   0.314996   0.262955   0.382813   0.342976    0.28365 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576119   0.785142   1.016976   1.104276   1.372349   1.493896   1.875114 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.011979   0.248702   0.254204   0.248907   0.257073   0.363255   0.220429 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576337   0.351056   0.686820   0.802403   0.852622   1.083101   1.276410 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.007059   0.212589   0.256127   0.135005    0.39437   0.196335   0.241572 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576413   0.147689   0.358825   0.493160   0.524699   0.805760   0.969356 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.004239   0.102196    0.18913   0.124227   0.161904    0.25452   0.175261 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576445   0.055048   0.153809   0.290051   0.315885   0.534969   0.670435 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.002485   0.066257   0.115494   0.147496   0.200493    0.20452   0.202307 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576458   0.019453   0.057305   0.150485   0.162940   0.318051   0.364004 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001347   0.051653   0.078171   0.077785   0.165659   0.180836   0.225788 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576463   0.002899   0.025410   0.079525   0.097077   0.188417   0.228520 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000677c   0.058899   0.050983    0.11808   0.138609   0.109377   0.136789 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.013228   0.008543   0.021407   0.036201   0.111607   0.137887 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00029c   0.094593   0.034147   0.052247   0.057953   0.077514   0.078145 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.073471   0.002201   0.004198   0.011833   0.037237   0.109629 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000154c   0.148459   0.015426   0.023301   0.038044   0.048824   0.045211 
Dimensionality of Krylov space: 74

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.241793   0.000635   0.001245   0.003860   0.017697   0.038119 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000163c   0.083868   0.007854   0.016391   0.019896   0.030793   0.061705 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.304509   0.000208   0.000384   0.000821   0.001683   0.007105 

Residual maximum components:

         1          2          3          4          5          6          7 
  9.8e-05c   0.037355    0.00474   0.005165    0.01005   0.014287   0.020316 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.315114   0.000057   0.000090   0.000202   0.000532   0.002419 

Residual maximum components:

         1          2          3          4          5          6          7 
  8.5e-05c   0.017338   0.002461   0.003049   0.004124   0.008828   0.011221 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.316462   0.000015   0.000023   0.000064   0.000189   0.000657 

Residual maximum components:

         1          2          3          4          5          6          7 
  6.9e-05c   0.010254  0.000979c   0.001391   0.002031   0.006083   0.008424 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.316840   0.000007   0.000014   0.000019   0.000059   0.000166 

Residual maximum components:

         1          2          3          4          5          6          7 
  5.8e-05c   0.004677  0.000909c   0.001276    0.00105   0.002893   0.003348 
Dimensionality of Krylov space: 102

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.316951   0.000004   0.000006   0.000006   0.000018   0.000050 

Residual maximum components:

         1          2          3          4          5          6          7 
  5.2e-05c   0.002662  0.000684c  0.000761c   0.00052c   0.001344   0.001709 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.316982   0.000003   0.000005   0.000006   0.000006   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7 
  4.9e-05c    0.00153  0.000514c  0.000822c  0.000622c  0.000608c   0.001068 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.576465  -0.316990   0.000003   0.000004   0.000005   0.000006   0.000006 

Residual maximum components:

         1          2          3          4          5          6          7 
  4.8e-05c  0.000688c  0.000507c  0.000541c  0.000728c  0.000757c   0.00058c 
Memory usage: 768.96 MiB
Date: Wed Aug  9 02:01:55 2023
