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

User:   aes38@compute-18
Date:   Wed Aug  9 01:18:19 2023
Arch:   x86_64
Pid:    212355
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/fifthext
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 10 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 10

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701084   2.730727   2.856406   2.943005   2.983475   3.079437   3.111548   3.156121   3.299952   3.356964 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.006027   0.329717   0.470363   0.377887   0.447434   0.454032    0.43067    0.52845   0.483903   0.407207 
Dimensionality of Krylov space: 20

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701208   1.515451   1.624812   1.708537   1.753586   1.924239   1.941977   2.104682   2.167042   2.430751 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.003965   0.273962   0.265635   0.300759   0.270646   0.289919   0.274821   0.307435   0.292719   0.299561 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701238   0.751357   0.867804   0.938892   1.084594   1.130031   1.159180   1.504944   1.743983   1.807516 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.003017   0.312732   0.227228   0.196818   0.246728   0.252755   0.227381   0.523537   0.189469   0.211159 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701248   0.283221   0.436075   0.667619   0.715267   0.811475   0.853313   0.934800   1.000700   1.065351 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.001235   0.287252   0.174524   0.275265   0.116535   0.225023   0.223326   0.175453   0.202186   0.132461 
Dimensionality of Krylov space: 50

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701252   0.043840   0.278552   0.322290   0.444047   0.470203   0.520531   0.627370   0.700526   0.776787 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000579c    0.22805   0.110307   0.135036   0.148112   0.234418   0.162872   0.236734   0.204903    0.19112 
Dimensionality of Krylov space: 59

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.093537   0.106832   0.154821   0.201228   0.248559   0.307047   0.404743   0.539152   0.641421 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000333c   0.210394   0.121522    0.12555   0.224468   0.148806   0.124824   0.153262   0.117407    0.11025 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.220449   0.027651   0.052684   0.081463   0.098636   0.181000   0.275555   0.329308   0.441415 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000245c   0.162341   0.086563   0.108151   0.104462   0.159994   0.095934   0.114951   0.168488   0.323987 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.338855  -0.058171   0.006820   0.017376   0.033648   0.051132   0.112199   0.173501   0.228611 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000202c    0.08745   0.043407   0.038062    0.07345   0.067303   0.057272   0.097108   0.103258   0.116286 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.396053  -0.070098  -0.006724   0.004636   0.012256   0.021316   0.045488   0.110655   0.182598 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000162c   0.069796   0.019669   0.033029   0.027947   0.039362   0.047437   0.072308   0.101754   0.059583 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.418910  -0.075614  -0.038350  -0.001844   0.002075   0.003636   0.007879   0.016494   0.041856 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  9.8e-05c   0.034991   0.023295   0.015122   0.022795   0.014789   0.027957   0.028387      0.034   0.101278 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.424528  -0.078407  -0.039344  -0.022011   0.000603   0.000920   0.001704   0.004719   0.008876 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.6e-05c   0.014773   0.009322   0.008357   0.042785   0.007797   0.011455   0.019144   0.023342   0.024534 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.425947  -0.079495  -0.039662  -0.032977   0.000185   0.000242   0.000460   0.001462   0.002756 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.3e-05c   0.007258   0.006427   0.005197   0.027483   0.003852   0.004944   0.006987   0.011806   0.016258 
Dimensionality of Krylov space: 122

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.426399  -0.079802  -0.039806  -0.035423   0.000055   0.000065   0.000156   0.000381   0.000846 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.2e-05c   0.004168   0.003722     0.0029   0.009968     0.0019   0.002489   0.003313   0.006198   0.010397 
Dimensionality of Krylov space: 131

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.426535  -0.079896  -0.039855  -0.036044   0.000015   0.000017   0.000050   0.000101   0.000243 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.1e-05c   0.001996   0.001813   0.001536   0.005257   0.001231   0.001221   0.001753   0.002427   0.006083 
Dimensionality of Krylov space: 140

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.426567  -0.079925  -0.039872  -0.036231   0.000002   0.000006   0.000015   0.000040   0.000075 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.1e-05c  0.000895c  0.000895c  0.000807c   0.002936  0.000617c  0.000598c   0.001051   0.001142   0.001919 
Dimensionality of Krylov space: 144

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.426568  -0.079925  -0.039874  -0.036303   0.000000   0.000004   0.000006   0.000024   0.000035 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.1e-05c  0.000814c  0.000906c  0.000588c   0.001519  0.000503c  0.000538c  0.000574c   0.001221   0.001011 
Dimensionality of Krylov space: 147

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.426568  -0.079926  -0.039875  -0.036323   0.000000   0.000004   0.000005   0.000014   0.000031 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.1e-05c   0.00086c  0.000899c  0.000568c   0.001086  0.000477c  0.000583c  0.000498c  0.000565c  0.000322c 
Dimensionality of Krylov space: 148

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.701253  -0.426568  -0.079926  -0.039875  -0.036329   0.000000   0.000004   0.000005   0.000014   0.000031 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  7.1e-05c   0.00086c  0.000882c  0.000549c  0.000902c  0.000474c  0.000613c  0.000493c  0.000583c  0.000311c 
Memory usage: 773.14 MiB
Date: Wed Aug  9 02:11:50 2023
