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

User:   aes38@compute-18
Date:   Wed Aug  9 01:18:22 2023
Arch:   x86_64
Pid:    212349
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/fourthext
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 
 -0.625996   2.770690   2.808662   3.006454   3.105656   3.144307   3.178564   3.322282 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.032545   0.464212    0.44065   0.390526   0.491405    0.49509   0.478585   0.465094 
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.627983   1.511078   1.646700   1.776273   1.870216   2.093038   2.219273   2.307405 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.014688    0.23983    0.30652   0.260325    0.31926   0.447049   0.450599   0.378425 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628579   0.837223   0.929104   1.002565   1.049176   1.120780   1.582015   1.776571 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.007235   0.218927   0.201402   0.236441   0.194718   0.307919   0.205445   0.323181 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628724   0.391957   0.470390   0.539916   0.684711   0.696449   1.027264   1.422747 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.003791   0.197412   0.229588   0.275964   0.232093   0.232316   0.182173    0.24301 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628758   0.171058   0.195663   0.246326   0.368997   0.627650   0.795133   0.847521 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.002252   0.112433   0.118677   0.180563    0.17985   0.149343   0.195304   0.249969 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628771   0.055648   0.094982   0.124151   0.186486   0.306183   0.345653   0.439037 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.00159   0.129816   0.078373   0.060053   0.143297   0.207993   0.135748   0.375134 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628775  -0.021733   0.038231   0.059714   0.098972   0.157455   0.196234   0.392518 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001019   0.154612   0.048332   0.095859   0.122323   0.125967   0.089067    0.29479 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628777  -0.106613   0.009381   0.014662   0.039546   0.076919   0.133568   0.175631 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000571c   0.166271   0.065975   0.032531   0.079886   0.074066   0.056418    0.04025 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628778  -0.222285  -0.005540   0.005610   0.016049   0.030654   0.072545   0.165069 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.00043c   0.129044    0.04096   0.016752   0.031344   0.053086   0.067315   0.021285 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628778  -0.333651  -0.017978  -0.000412   0.001997   0.008233   0.025043   0.038245 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000307c    0.05751   0.053267    0.02423   0.014133   0.021679   0.037503   0.053784 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628778  -0.364692  -0.041348  -0.004217   0.000617   0.002887   0.008352   0.010641 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000238c   0.024107   0.045728   0.012403   0.008806   0.016039   0.027659   0.026553 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.370980  -0.053226  -0.005090   0.000159   0.000929   0.002369   0.004110 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000218c   0.019424   0.016787   0.010017   0.003562   0.009387   0.013932   0.016387 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372115  -0.055413  -0.005395   0.000044   0.000303   0.000685   0.001361 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.00021c   0.006404   0.010304   0.006501   0.002141    0.00484    0.00754   0.009439 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372403  -0.056139  -0.005541   0.000013   0.000091   0.000189   0.000370 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000202c     0.0031   0.006797   0.004089   0.001153   0.003195   0.004215   0.005641 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372476  -0.056440  -0.005605   0.000004   0.000024   0.000052   0.000106 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000192c   0.001858   0.005029   0.001709  0.000741c   0.001433   0.001955   0.002534 
Dimensionality of Krylov space: 119

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372499  -0.056559  -0.005626   0.000004   0.000007   0.000017   0.000030 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000187c   0.001113    0.00323  0.000931c  0.000688c  0.000604c   0.001203   0.001529 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372508  -0.056616  -0.005627   0.000004   0.000005   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000185c    0.0006c   0.001909    0.0009c  0.000728c  0.000578c  0.000766c  0.000714c 
Dimensionality of Krylov space: 124

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372508  -0.056639  -0.005627   0.000004   0.000004   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000185c    0.0006c   0.001037  0.000896c  0.000722c  0.000567c  0.000634c  0.000706c 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.628779  -0.372508  -0.056647  -0.005627   0.000004   0.000004   0.000006   0.000007 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000185c  0.000601c  0.000552c  0.000888c  0.000723c  0.000544c  0.000621c  0.000713c 
Memory usage: 769.59 MiB
Date: Wed Aug  9 02:06:48 2023
