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

User:   aes38@compute-8
Date:   Wed Aug  9 01:18:25 2023
Arch:   x86_64
Pid:    247729
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/fourthext
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 
 -0.684221   2.410673   2.702999   2.838759   2.875691   2.957867   3.045275   3.142255   3.431405 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.149151   0.407024    0.39367   0.386538   0.367027   0.386361   0.447802   0.499601   0.398454 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.719701   1.308877   1.496337   1.675615   1.750032   1.840929   1.872325   2.167885   2.433634 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.037445   0.345593   0.360997   0.279382   0.374635   0.486128   0.281626   0.220026   0.203638 
Dimensionality of Krylov space: 27

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723146   0.575279   0.873194   0.990282   1.061971   1.154823   1.240184   1.846446   2.020864 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.016694    0.21396   0.256076   0.276944   0.326856   0.382626   0.242658   0.179982   0.237535 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723819   0.228257   0.404950   0.516653   0.574715   0.624359   0.768611   1.402410   1.586571 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.007667    0.15842   0.395043   0.290178   0.243125   0.399864   0.235714   0.242796   0.310559 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723957   0.085176   0.100921   0.224126   0.239794   0.288221   0.327410   0.840522   1.042593 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.003824   0.107954   0.131046    0.10941   0.218495   0.156396   0.130433   0.200428   0.209899 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723986   0.016003   0.065804   0.105180   0.110893   0.117440   0.158741   0.226946   0.499500 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001325   0.062016   0.035732   0.085052   0.111267   0.110308   0.091934   0.120195   0.199896 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723993  -0.042594   0.005005   0.045395   0.063249   0.071253   0.075765   0.108912   0.131560 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000574c   0.066444   0.054154   0.062857   0.060138   0.016695   0.051561   0.089892   0.055791 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723994  -0.081296  -0.017565   0.014561   0.025929   0.042963   0.069167   0.073831   0.075867 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000513c   0.051246    0.05887   0.038983   0.041928   0.044927   0.029694   0.038567   0.059733 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723994  -0.110640  -0.056695  -0.004521   0.009695   0.016543   0.022000   0.063521   0.070165 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000489c   0.050657   0.078415   0.032638   0.030343   0.039019   0.057824   0.087628   0.029506 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723994  -0.153696  -0.085895  -0.070199   0.001891   0.002605   0.004259   0.012821   0.021300 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000346c   0.052706   0.016233   0.057428   0.015907   0.019758   0.022518   0.030147   0.043407 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723995  -0.171837  -0.087340  -0.084780   0.000402   0.000430   0.001104   0.002402   0.003605 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000334c   0.027946   0.005097   0.025839    0.00588   0.007651   0.009239   0.015921    0.02708 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723995  -0.175355  -0.087550  -0.087107   0.000051   0.000113   0.000268   0.000476   0.000624 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000298c   0.011504   0.003376   0.013226   0.002308   0.003619   0.005496   0.007256   0.007649 
Dimensionality of Krylov space: 111

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723995  -0.176052  -0.087614  -0.087494  -0.000006   0.000033   0.000043   0.000098   0.000142 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000344c     0.0053   0.002257   0.005637  0.000909c   0.001798   0.002005   0.003845   0.004094 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723995  -0.176220  -0.087648  -0.087599  -0.000016   0.000001   0.000012   0.000019   0.000029 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000344c   0.001904   0.001513   0.001867  0.000999c  0.000882c  0.000877c   0.001599   0.001532 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723995  -0.176255  -0.087664  -0.087614  -0.000019  -0.000002   0.000005   0.000007   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000326c   0.001198  0.000865c  0.000845c  0.000729c  0.000762c  0.000919c  0.000517c  0.000808c 
Dimensionality of Krylov space: 124

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.723995  -0.176263  -0.087665  -0.087615  -0.000020  -0.000002   0.000005   0.000006   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000315c  0.000639c  0.000815c  0.000756c  0.000711c  0.000757c  0.000932c  0.000486c  0.000899c 
Memory usage: 772.47 MiB
Date: Wed Aug  9 02:05:33 2023
