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

User:   aes38@compute-10
Date:   Wed Aug  9 01:18:38 2023
Arch:   x86_64
Pid:    2188955
CWD:    /users/home/aes38/Rydberg/new/ethylene/reallcao/firstext
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 
 -0.146316   2.464115   2.501402   2.527318   2.622257   2.699587 

Residual maximum components:

         1          2          3          4          5          6 
  0.422208   0.314757   0.307103   0.269063   0.334794   0.320412 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.326134   1.330101   1.406334   1.427939   2.064504   2.363534 

Residual maximum components:

         1          2          3          4          5          6 
  0.180983   0.270097   0.206858   0.203113   0.325761   0.157479 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.362362   0.885217   0.949687   1.302339   1.389503   1.421702 

Residual maximum components:

         1          2          3          4          5          6 
  0.091356    0.27554    0.16491   0.329212   0.204159   0.137226 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.377042   0.560673   0.765717   0.842437   0.917839   1.017878 

Residual maximum components:

         1          2          3          4          5          6 
  0.033041   0.226868   0.111799   0.255688   0.200163   0.172147 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.380888   0.316366   0.517067   0.541702   0.613951   0.747437 

Residual maximum components:

         1          2          3          4          5          6 
  0.013779   0.165232   0.138738   0.093199   0.125316   0.124193 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.381723   0.161238   0.262961   0.372828   0.419926   0.567352 

Residual maximum components:

         1          2          3          4          5          6 
  0.005975   0.104463   0.327351   0.153878   0.188793   0.081189 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.381893   0.067664   0.089796   0.165676   0.269825   0.497800 

Residual maximum components:

         1          2          3          4          5          6 
  0.003756   0.080794   0.091782   0.088612   0.213652   0.093276 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.381946   0.024055   0.043510   0.079781   0.121695   0.216197 

Residual maximum components:

         1          2          3          4          5          6 
  0.002564    0.04694   0.040699    0.05906   0.093787   0.159291 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6 
 -0.381960   0.008464   0.011067   0.032572   0.067938   0.079037 

Residual maximum components:

         1          2          3          4          5          6 
  0.001723   0.024133   0.049705   0.061709   0.024709   0.034443 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5          6 
 -0.381965   0.002442   0.003545   0.012970   0.045613   0.069770 

Residual maximum components:

         1          2          3          4          5          6 
 0.000921c   0.019082   0.019553   0.030325   0.062429   0.018577 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6 
 -0.381966   0.000577   0.001029   0.003803   0.009956   0.068136 

Residual maximum components:

         1          2          3          4          5          6 
 0.000804c   0.006658   0.016212   0.019312   0.057326    0.01624 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6 
 -0.381966   0.000157   0.000261   0.001186   0.002266   0.066287 

Residual maximum components:

         1          2          3          4          5          6 
 0.000739c   0.004168   0.003393     0.0104   0.012376    0.01759 
Dimensionality of Krylov space: 75

Eigenvalues:

         1          2          3          4          5          6 
 -0.381966  -0.000012   0.000090   0.000329   0.000995   0.032129 

Residual maximum components:

         1          2          3          4          5          6 
 0.000681c   0.002457   0.002606   0.004848   0.007448   0.056723 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6 
 -0.381967  -0.000079   0.000035   0.000108   0.000683   0.008138 

Residual maximum components:

         1          2          3          4          5          6 
 0.000618c   0.002279   0.001413   0.002604   0.004407   0.022288 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6 
 -0.381967  -0.000113   0.000017   0.000065   0.000587   0.002355 

Residual maximum components:

         1          2          3          4          5          6 
 0.000598c   0.001397  0.000799c   0.001829   0.002507   0.010468 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6 
 -0.381967  -0.000127   0.000016   0.000052   0.000557   0.000855 

Residual maximum components:

         1          2          3          4          5          6 
 0.000591c   0.001026  0.000663c  0.000892c   0.001169   0.006878 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6 
 -0.381967  -0.000137   0.000015   0.000046   0.000437   0.000556 

Residual maximum components:

         1          2          3          4          5          6 
 0.000586c  0.000842c   0.00077c  0.000894c   0.003827  0.000868c 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6 
 -0.381967  -0.000141   0.000013   0.000041   0.000310   0.000554 

Residual maximum components:

         1          2          3          4          5          6 
 0.000585c  0.000893c  0.000679c  0.000645c   0.002087  0.000644c 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6 
 -0.381967  -0.000145   0.000013   0.000039   0.000273   0.000553 

Residual maximum components:

         1          2          3          4          5          6 
 0.000582c  0.000877c  0.000631c  0.000674c  0.000989c  0.000526c 
Memory usage: 778.87 MiB
Date: Wed Aug  9 02:01:16 2023
