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

User:   aes38@compute-19
Date:   Wed Aug  9 01:18:30 2023
Arch:   x86_64
Pid:    216809
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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 
 -0.645314   2.743449   2.834303   2.946925   3.105210   3.124010   3.268743   3.388356 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.036055   0.390908   0.445343   0.357731   0.370883   0.373499   0.471013   0.456915 
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.650943   1.535395   1.659990   1.767371   1.890138   1.987500   2.104534   2.801401 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.01528   0.293515   0.275502   0.279675   0.303838   0.254077   0.299102   0.289822 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.651946   0.756081   0.896139   1.025747   1.330903   1.493686   1.801036   1.885815 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.00995   0.218573   0.265118   0.259954   0.248129   0.247499   0.240825   0.179477 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652219   0.395876   0.464375   0.639103   0.866230   0.955095   1.141583   1.433077 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.005591   0.225893   0.139883   0.168114   0.186951   0.332753   0.198909   0.314535 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652301   0.146713   0.253103   0.354716   0.502956   0.525204   0.818751   0.943856 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.003219   0.225819   0.167628   0.190647     0.3674   0.246669   0.145123   0.221766 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652329  -0.009039   0.145198   0.158235   0.181112   0.234015   0.518942   0.561454 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.00197   0.168909   0.110028   0.044446   0.163957   0.118546   0.248335   0.224866 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652338  -0.083812   0.059729   0.080341   0.099906   0.133105   0.176906   0.291082 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001092   0.182378   0.094731   0.068048   0.036356   0.062881   0.050364   0.134068 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.239532   0.021210   0.035709   0.062774   0.082761   0.103308   0.199358 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000414c   0.185507   0.053708    0.05896   0.036876   0.067426   0.027944   0.122796 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.346453   0.005852   0.014280   0.029785   0.030450   0.085164   0.098636 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000402c   0.114047   0.028076   0.038513   0.053737   0.041641   0.090969   0.044415 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.385751   0.001106   0.004387   0.008700   0.011390   0.031707   0.051918 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.00037c   0.046524   0.013558   0.028816   0.035886   0.037235   0.040967    0.06952 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.396518  -0.000724   0.001151   0.001907   0.003067   0.007764   0.024183 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000295c   0.014414   0.014074   0.015424   0.021265   0.019869   0.036452   0.038155 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.397833  -0.002322   0.000187   0.000393   0.000744   0.001861   0.007365 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000277c   0.005907   0.012936   0.009386   0.008749   0.008713   0.013971   0.029385 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398095  -0.003494  -0.000196   0.000133   0.000167   0.000468   0.001739 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000269c    0.00347    0.00767   0.005542   0.003558   0.005247   0.006739   0.014727 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398195  -0.004266  -0.000559   0.000018   0.000051   0.000197   0.000375 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000263c    0.00191   0.009263   0.006079   0.003676   0.001737   0.002609   0.006614 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398211  -0.006981  -0.002310  -0.000019   0.000021   0.000098   0.000130 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000234c  0.000859c   0.019065   0.014943   0.001202  0.000824c      0.003   0.001865 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398212  -0.010429  -0.003337  -0.000028   0.000016   0.000033   0.000082 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.00022c  0.000666c   0.010592   0.004037   0.00076c  0.000853c  0.000964c   0.002409 
Dimensionality of Krylov space: 121

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398212  -0.011059  -0.003475  -0.000032   0.000006   0.000026   0.000030 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.00023c  0.000646c   0.005634    0.00213  0.000819c   0.001166   0.001565   0.001275 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398212  -0.011226  -0.003512  -0.000037  -0.000005   0.000008   0.000019 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000214c  0.000643c   0.002402   0.001318  0.000494c  0.000521c  0.000749c  0.000476c 
Dimensionality of Krylov space: 128

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398213  -0.011280  -0.003523  -0.000037  -0.000007   0.000006   0.000019 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.00022c  0.000515c   0.001225  0.000714c  0.000487c  0.000616c  0.000473c  0.000375c 
Dimensionality of Krylov space: 129

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.652342  -0.398213  -0.011302  -0.003525  -0.000037  -0.000007   0.000006   0.000019 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000219c  0.000614c  0.000738c  0.000567c  0.000494c  0.000611c  0.000481c  0.000383c 
Memory usage: 769.61 MiB
Date: Wed Aug  9 02:03:32 2023
