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

User:   aes38@compute-20
Date:   Wed Aug  9 01:21:08 2023
Arch:   x86_64
Pid:    209722
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/thirdext
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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.036277   2.704003   2.841330   2.939835   3.014462   3.242715 

Residual maximum components:

         1          2          3          4          5          6 
   0.05891   0.362089   0.603123   0.361608   0.391167   0.573368 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.058003   1.420788   1.645560   1.664931   1.741428   1.937012 

Residual maximum components:

         1          2          3          4          5          6 
  0.027992   0.285001   0.613773   0.396483   0.496489   0.710787 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.063576   0.667901   0.920285   0.923208   1.383324   1.626609 

Residual maximum components:

         1          2          3          4          5          6 
  0.017096   0.411565   0.386843   0.297108   0.241074   0.091665 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.066698   0.147592   0.391407   0.426904   0.674555   1.033488 

Residual maximum components:

         1          2          3          4          5          6 
  0.021213   0.234325    0.30962   0.187165   0.203406   0.228807 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.068215   0.054787   0.183500   0.217396   0.342715   0.621710 

Residual maximum components:

         1          2          3          4          5          6 
   0.01169   0.091566   0.194807   0.137721   0.229941   0.302498 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.068946   0.025366   0.084326   0.123853   0.138222   0.160398 

Residual maximum components:

         1          2          3          4          5          6 
  0.005875   0.034472   0.078953   0.103581   0.063271   0.110518 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.069220   0.018550   0.030473   0.086533   0.092524   0.123718 

Residual maximum components:

         1          2          3          4          5          6 
   0.00403   0.017741   0.052044   0.015984   0.095143   0.100306 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.069275   0.008518   0.021320   0.041902   0.061403   0.087529 

Residual maximum components:

         1          2          3          4          5          6 
  0.001802   0.028765   0.014172   0.047173   0.057078   0.020386 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6 
 -0.069295   0.002438   0.014039   0.018425   0.022254   0.086082 

Residual maximum components:

         1          2          3          4          5          6 
  0.001008   0.023646   0.041467   0.022753   0.021921   0.009687 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5          6 
 -0.069301   0.000576   0.003577   0.005027   0.020423   0.085604 

Residual maximum components:

         1          2          3          4          5          6 
 0.000769c     0.0091     0.0222   0.023352   0.004059   0.006138 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6 
 -0.069302   0.000178   0.001016   0.001176   0.020207   0.084634 

Residual maximum components:

         1          2          3          4          5          6 
 0.000775c   0.004645   0.010274   0.011617   0.004487    0.03402 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6 
 -0.069302   0.000054   0.000271   0.000323   0.019494   0.027115 

Residual maximum components:

         1          2          3          4          5          6 
 0.000699c   0.002311   0.006803   0.006442    0.01213   0.035304 
Dimensionality of Krylov space: 75

Eigenvalues:

         1          2          3          4          5          6 
 -0.069303   0.000017   0.000060   0.000138   0.007579   0.020535 

Residual maximum components:

         1          2          3          4          5          6 
 0.000653c   0.001135   0.002665    0.00256   0.019261   0.003746 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6 
 -0.069303   0.000005   0.000013   0.000099   0.002698   0.020394 

Residual maximum components:

         1          2          3          4          5          6 
 0.000558c  0.000764c   0.001243   0.001079   0.014634   0.002458 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6 
 -0.069303   0.000002   0.000006   0.000090   0.000755   0.020341 

Residual maximum components:

         1          2          3          4          5          6 
 0.000555c  0.000373c  0.000616c  0.000588c   0.010583   0.001877 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6 
 -0.069303   0.000002   0.000005   0.000082   0.000235   0.020323 

Residual maximum components:

         1          2          3          4          5          6 
 0.000561c  0.000325c  0.000423c   0.001648   0.005318   0.001248 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6 
 -0.069303   0.000001   0.000004   0.000032   0.000115   0.020314 

Residual maximum components:

         1          2          3          4          5          6 
  0.00056c  0.000604c  0.000484c    0.00244   0.001482  0.000747c 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6 
 -0.069303  -0.000007   0.000002   0.000012   0.000106   0.020312 

Residual maximum components:

         1          2          3          4          5          6 
 0.000554c  0.000835c  0.000373c  0.000585c  0.000345c  0.000305c 
Memory usage: 772.71 MiB
Date: Wed Aug  9 01:56:06 2023
