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

User:   aes38@compute-24
Date:   Wed Aug  9 01:19:59 2023
Arch:   x86_64
Pid:    208468
CWD:    /users/home/aes38/Rydberg/new/water/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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.217447   3.018839   3.126984   3.256965   3.339123   3.561189   3.660940 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.075827    0.59268   0.685124   0.460886    0.48556   0.601737   0.516403 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.234758   1.464193   1.543608   1.746799   1.826349   1.931915   2.066447 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.044147    0.39205     0.3828   0.288713   0.255988   0.340549   0.285484 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.239322   0.671717   0.889059   1.027693   1.150392   1.287640   1.306414 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.032655   0.285101    0.30181   0.239268   0.306855   0.318479   0.328201 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241138   0.251231   0.426627   0.572902   0.633145   0.777388   0.848633 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.023625   0.188153   0.175072   0.299071    0.29971   0.377736   0.282348 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.242346   0.078498   0.209911   0.256552   0.295634   0.404550   0.520488 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.010009   0.135536   0.147164   0.165521   0.216216    0.20721   0.203307 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.242910   0.007898   0.086044   0.099443   0.138956   0.201821   0.263285 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.006141   0.076545   0.106115   0.094776   0.186782   0.105514     0.1253 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243130  -0.021915   0.029886   0.041659   0.074582   0.126509   0.159200 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.004922   0.073923   0.079614   0.053659   0.060341   0.113434   0.112158 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243197  -0.068834   0.010166   0.020914   0.042541   0.052521   0.133424 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001968   0.080404   0.042543    0.03925   0.045377   0.051269   0.100497 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243215  -0.137228   0.003737   0.008840   0.016806   0.040537   0.056812 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001163   0.107284   0.019672   0.029248   0.038848   0.035825   0.099828 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243221  -0.160399   0.001152   0.002798   0.005993   0.011762   0.020048 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000564c   0.046205   0.011038   0.016894   0.032474   0.035628   0.036775 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243221  -0.164312   0.000303   0.000899   0.001708   0.004265   0.008844 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000557c   0.011469   0.005521   0.011716   0.011158   0.019576   0.021485 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243222  -0.165202   0.000069   0.000238   0.000417   0.001210   0.005699 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000446c   0.005299   0.003427   0.004059   0.007229   0.012479   0.015531 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243223  -0.165461   0.000015   0.000061   0.000092   0.000304   0.003706 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00038c   0.003378   0.002073    0.00243    0.00294   0.004695   0.012796 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243223  -0.165539   0.000000   0.000013   0.000026   0.000074   0.001682 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000383c   0.002109  0.000746c   0.001881   0.001884   0.003563   0.013847 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243223  -0.165562  -0.000008  -0.000002   0.000005   0.000035   0.000388 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000346c  0.000928c   0.001029   0.001396  0.000576c   0.001637   0.010417 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243223  -0.165563  -0.000019  -0.000009   0.000004   0.000024   0.000082 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000324c  0.000909c   0.001242  0.000468c  0.000623c  0.000747c   0.003161 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243223  -0.165563  -0.000032  -0.000009   0.000004   0.000016   0.000038 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00036c      0.001  0.000885c  0.000503c  0.000493c  0.000835c   0.001012 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.243223  -0.165570  -0.000036  -0.000010   0.000004   0.000013   0.000033 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000364c  0.000561c  0.000688c  0.000538c   0.00059c  0.000496c    0.0004c 
Memory usage: 705.76 MiB
Date: Wed Aug  9 01:32:00 2023
