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

User:   aes38@compute-75
Date:   Wed Aug  9 02:27:56 2023
Arch:   x86_64
Pid:    233239
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/fifthext
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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.774242  -0.756060   3.038850   3.233989   3.344377   3.364024   3.574989   3.705833   3.806710 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000554c   0.077643   0.504736   0.404913   0.419426   0.488946   0.427006   0.532667   0.515102 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.774242  -0.772423   1.535121   1.638737   1.694264   1.780991   1.889590   1.930103   2.000727 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000548c   0.030546    0.29649   0.313403   0.343851   0.271952     0.3085   0.422909    0.25711 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.774860  -0.774242   0.743428   0.904251   0.931856   1.000079   1.063772   1.175305   1.290791 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.017855  0.000543c   0.365263   0.239402   0.262097   0.214189   0.385364   0.414326   0.250265 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775345  -0.774242   0.313050   0.457345   0.466941   0.544787   0.596018   0.682421   0.869472 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.008318  0.000532c    0.20272   0.162015   0.231474   0.226595   0.281611    0.34937     0.2422 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775450  -0.774242   0.113430   0.212853   0.254610   0.302155   0.341058   0.383315   0.508661 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.003717  0.000532c   0.073285   0.122532   0.144533   0.163465   0.121789   0.176321   0.182531 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775476  -0.774242   0.033397   0.066908   0.123595   0.152324   0.189293   0.244255   0.314075 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001979  0.000517c   0.062584   0.083567   0.101401   0.106651   0.120423   0.163779   0.153295 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775482  -0.774242  -0.004713   0.011253   0.054172   0.073530   0.095230   0.141261   0.209641 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001089  0.000474c   0.052439    0.08519   0.061786   0.060816   0.096278   0.108746   0.112697 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.040125  -0.019536   0.015379   0.029251   0.041963   0.067640   0.105810 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00045c  0.000463c   0.064412   0.063441   0.047984   0.039631   0.047151   0.058927   0.114049 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.090605  -0.058894   0.004403   0.010226   0.015046   0.022682   0.041153 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000407c  0.000437c    0.08137   0.062931   0.022051   0.023054   0.034542   0.031677   0.078937 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.141842  -0.094489   0.001323   0.003274   0.004968   0.007148   0.016688 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000379c  0.000428c   0.053231   0.056998   0.016165   0.014145   0.026496   0.030508   0.048496 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.157942  -0.107690   0.000349   0.000921   0.001464   0.001884   0.005425 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000375c  0.000437c   0.021576   0.030452   0.007614   0.010472   0.012517   0.016912   0.019746 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.161915  -0.111265   0.000093   0.000240   0.000388   0.000518   0.001407 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000367c   0.00042c   0.010739   0.012036   0.002762   0.004989   0.005469   0.006081    0.01021 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.162880  -0.112139   0.000022   0.000054   0.000106   0.000146   0.000365 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000347c  0.000412c   0.004489   0.004822   0.001193   0.002166    0.00285   0.003682   0.006487 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.163154  -0.112258   0.000007   0.000016   0.000037   0.000043   0.000114 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000309c  0.000371c   0.002853   0.004034   0.00063c   0.001052   0.002129   0.002291   0.003746 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.163235  -0.112366   0.000005   0.000007   0.000012   0.000013   0.000031 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00027c   0.00034c   0.001863   0.003093   0.00089c  0.000689c   0.001579  0.000944c   0.001878 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.163263  -0.112413   0.000003   0.000005   0.000007   0.000008   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000253c  0.000331c   0.001355  0.000975c  0.000626c  0.000882c  0.000766c   0.001023   0.001019 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.163273  -0.112413   0.000002   0.000003   0.000004   0.000005   0.000007 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000251c  0.000299c  0.000785c   0.001092  0.000409c  0.000675c  0.000601c  0.000962c  0.000796c 
Dimensionality of Krylov space: 121

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.775484  -0.774242  -0.163273  -0.112423   0.000002   0.000003   0.000004   0.000005   0.000007 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000251c  0.000299c  0.000722c  0.000459c    0.0004c  0.000681c  0.000577c  0.000942c  0.000806c 
Memory usage: 729.75 MiB
Date: Wed Aug  9 03:16:55 2023
