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

User:   aes38@compute-75
Date:   Wed Aug  9 02:27:54 2023
Arch:   x86_64
Pid:    233280
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/firstext
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 
 -0.612149  -0.600334   3.152825   3.293296   3.448908   3.585163   3.756987 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.057298  0.000526c    0.34687   0.418621   0.456321   0.429049   0.569192 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.616059  -0.600334   1.585280   1.719189   1.835520   1.963298   2.244806 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.026438  0.000476c   0.349708    0.32772   0.304254   0.315898      0.531 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617189  -0.600334   0.819255   0.894509   1.045849   1.172883   1.621949 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.013468   0.00046c   0.233216    0.25709   0.294009   0.279083   0.278256 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617474  -0.600334   0.375470   0.469145   0.502753   0.652120   1.020617 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005876  0.000454c   0.177281   0.193769   0.243009   0.249653   0.328571 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617533  -0.600334   0.180054   0.221215   0.242172   0.326538   0.558689 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003282  0.000437c   0.116981   0.145544   0.158712    0.14618   0.157619 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617554  -0.600334   0.080499   0.122760   0.126655   0.178729   0.371171 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001231   0.00043c   0.101289   0.120274   0.083956   0.107255   0.170124 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617560  -0.600334   0.041437   0.063081   0.096087   0.125632   0.200218 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000504c  0.000421c    0.07397   0.086659   0.114047   0.103735   0.114326 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617560  -0.600334   0.017538   0.025965   0.046267   0.087608   0.128650 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000566c  0.000421c   0.048031   0.046537    0.08058    0.12037   0.092535 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.005247   0.007749   0.016169   0.030318   0.058877 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000326c  0.000418c   0.022411   0.030184   0.050666   0.075345   0.082077 
Dimensionality of Krylov space: 58

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.001502   0.002516   0.004460   0.008806   0.023311 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000319c  0.000418c   0.019513   0.016292   0.024462   0.033471   0.069275 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000364   0.000677   0.001171   0.002838   0.007623 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000316c  0.000415c   0.009733   0.008242   0.012641   0.017241   0.044235 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000107   0.000190   0.000300   0.000969   0.001918 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000331c  0.000411c   0.004132   0.004518   0.004549   0.011251   0.015648 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000026   0.000052   0.000086   0.000260   0.000471 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000332c  0.000417c   0.001381   0.001965    0.00365   0.004422   0.006493 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000008   0.000017   0.000031   0.000086   0.000129 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000315c  0.000421c   0.00077c  0.000999c   0.002073   0.002527   0.003407 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000008   0.000010   0.000017   0.000030   0.000043 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000282c  0.000428c  0.000884c   0.00091c   0.001035    0.00201   0.001708 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000005   0.000008   0.000008   0.000011   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000279c  0.000429c  0.000689c  0.000872c  0.000908c  0.000832c   0.001193 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.617561  -0.600334   0.000005   0.000005   0.000008   0.000008   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000279c  0.000429c  0.000702c  0.000716c  0.000857c  0.000896c  0.000814c 
Memory usage: 731.80 MiB
Date: Wed Aug  9 03:03:24 2023
