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

User:   aes38@compute-20
Date:   Wed Aug  9 01:17:01 2023
Arch:   x86_64
Pid:    209117
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 8 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.918489   2.715960   2.912447   3.021289   3.143427   3.288230   3.565491   3.890747 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.04399   0.410532   0.570427   0.779564   0.476265   0.572381   0.668716    0.62721 
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.919900   1.228327   1.403109   1.597851   1.629241   1.964236   2.106487   2.788852 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.015862   0.311537   0.320779   0.500774   0.380575   0.395146   0.471123   0.437975 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920345   0.477945   0.827328   0.864174   0.944234   1.177271   1.310176   1.422400 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.008789   0.274197   0.286402   0.251164   0.330258   0.348781   0.372011   0.334474 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920458   0.150886   0.282233   0.385137   0.481985   0.646282   0.834541   0.930396 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.00477   0.198062   0.277857   0.200309   0.243343   0.279894   0.283962   0.234313 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920483   0.021646   0.060475   0.163129   0.193451   0.316125   0.456228   0.652799 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.002555   0.153689   0.094657   0.143309   0.157748   0.204117   0.216528   0.296297 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920492  -0.062625   0.013878   0.052462   0.111508   0.133237   0.231815   0.340722 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001324   0.118157   0.063502   0.073669   0.053049   0.138945   0.153568   0.276043 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.131757  -0.010429   0.016915   0.053358   0.084908   0.127025   0.184395 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000463c   0.128656   0.068163   0.042334   0.068163   0.064755   0.054549   0.095908 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.186590  -0.061834   0.004910   0.020353   0.040988   0.098866   0.114386 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000435c   0.070886   0.079691   0.031207   0.044714   0.070672   0.071064   0.051687 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.216410  -0.132311   0.001335   0.007680   0.022387   0.041206   0.063948 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000416c   0.047081   0.072668   0.016983   0.034464   0.055146   0.068707   0.075368 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.230935  -0.157585   0.000314   0.002297   0.008255   0.014946   0.030760 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000397c   0.021885   0.034242   0.006947   0.020888   0.039006   0.044661   0.036059 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.235278  -0.161020   0.000069   0.000521   0.002114   0.007597   0.020054 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000301c   0.017166   0.012858   0.003812   0.007685   0.020527   0.023147    0.03311 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.236789  -0.161942   0.000015   0.000104   0.000349   0.003322   0.009938 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000268c   0.010529    0.00588   0.001553   0.004758   0.007368   0.016736   0.028486 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.237179  -0.162240  -0.000010   0.000007   0.000039   0.000541   0.002054 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000274c    0.00528   0.003592   0.002016   0.001211    0.00229   0.010641   0.016983 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.237284  -0.162321  -0.000039   0.000001   0.000009   0.000100   0.000389 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000236c   0.002125   0.001836   0.001268  0.000283c  0.000905c    0.00447   0.007055 
Dimensionality of Krylov space: 110

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.237319  -0.162345  -0.000048   0.000001   0.000003   0.000012   0.000067 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000228c   0.001105   0.001246   0.00067c  0.000281c    0.00102   0.001916    0.00329 
Dimensionality of Krylov space: 115

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.237327  -0.162353  -0.000049  -0.000009   0.000000   0.000004   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000205c  0.000533c  0.000921c    0.0006c  0.000574c  0.000331c  0.000507c   0.001418 
Dimensionality of Krylov space: 116

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.920495  -0.237327  -0.162353  -0.000049  -0.000009  -0.000000   0.000001   0.000005 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000196c  0.000496c  0.000845c  0.000618c  0.000665c  0.000435c  0.000359c  0.000383c 
Memory usage: 707.58 MiB
Date: Wed Aug  9 01:51:49 2023
