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

User:   aes38@compute-75
Date:   Wed Aug  9 02:28:08 2023
Arch:   x86_64
Pid:    233277
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/secondext
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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.572310  -0.571528   2.796383   2.880856   2.999491   3.104527   3.153169   3.204863   3.237952 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00043c   0.032515   0.328432   0.272594   0.347559   0.336263   0.419978   0.362489   0.318644 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.575403  -0.572310   1.684820   1.789613   1.845245   1.915244   1.938939   2.041987   2.468502 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.016782  0.000435c   0.241631   0.239098   0.268056   0.283852   0.303506    0.38901   0.464902 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576113  -0.572310   0.966939   1.006834   1.201971   1.311824   1.576457   1.911432   1.939220 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.011682  0.000439c   0.249497   0.242337   0.193101   0.214897   0.393365   0.198045   0.269598 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576332  -0.572310   0.516873   0.581398   0.728843   0.809629   1.112871   1.241113   1.559598 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.00711  0.000448c   0.180214   0.366979   0.232687   0.296781   0.393775   0.258862   0.207928 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576410  -0.572310   0.243500   0.322175   0.362127   0.432278   0.772625   0.885741   1.110691 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.004552  0.000466c   0.130893   0.161379   0.147061   0.248934   0.315316   0.199634   0.310208 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576443  -0.572310   0.094054   0.150475   0.155323   0.218773   0.498855   0.627649   0.783788 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002677  0.000468c   0.101225   0.136181   0.143832   0.140434   0.260017   0.202838   0.154759 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576458  -0.572310   0.003612   0.039334   0.077646   0.144385   0.281599   0.354129   0.434993 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001806  0.000463c   0.105998   0.073684   0.130697   0.144124   0.172165   0.195243   0.066622 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576463  -0.572310  -0.032340   0.004532   0.031031   0.070141   0.175026   0.221229   0.273594 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000709c  0.000443c   0.096146   0.069956    0.06145   0.088331   0.111267   0.186477   0.062978 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.086475  -0.019008   0.011470   0.029189   0.081314   0.122190   0.229994 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000262c  0.000442c   0.113134   0.081155   0.044514   0.065488   0.108635   0.055897   0.043813 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.217839  -0.058467   0.003315   0.009565   0.027420   0.102750   0.105803 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00012c  0.000454c   0.080366   0.104166   0.024207   0.045454   0.064168   0.073721   0.046037 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.290126  -0.202378   0.001146   0.003159   0.010453   0.033198   0.058051 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000102c  0.000469c   0.052569   0.088898   0.012305   0.015018   0.033394   0.055018   0.065669 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.307880  -0.293621   0.000353   0.001169   0.002742   0.006987   0.012449 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  9.3e-05c  0.000479c   0.028374   0.041461   0.006762   0.010113   0.014481   0.025056   0.026392 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.315230  -0.304367   0.000105   0.000422   0.000816   0.001426   0.005639 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  8.3e-05c  0.000457c   0.016093   0.019694   0.003198    0.00926   0.007829   0.015083   0.023031 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.316394  -0.305667   0.000034   0.000140   0.000282   0.000388   0.001522 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.8e-05c  0.000428c   0.010385   0.006655   0.001874   0.005144   0.004017    0.00619   0.014164 
Dimensionality of Krylov space: 114

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.316785  -0.305906   0.000010   0.000045   0.000096   0.000146   0.000342 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.7e-05c  0.000406c   0.004327   0.003655   0.00095c   0.002116   0.002894    0.00329   0.005399 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.316929  -0.305989   0.000010   0.000014   0.000030   0.000055   0.000095 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.6e-05c  0.000405c   0.001867   0.001985   0.001003   0.001007   0.002195   0.002221   0.002663 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.316973  -0.306019   0.000003   0.000004   0.000010   0.000018   0.000026 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.3e-05c  0.000411c   0.001182  0.000854c  0.000402c  0.000561c   0.001124   0.001228   0.001564 
Dimensionality of Krylov space: 131

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.576465  -0.572310  -0.316986  -0.306021   0.000003   0.000003   0.000004   0.000006   0.000009 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  6.4e-05c  0.000406c  0.000702c   0.00065c  0.000449c  0.000529c  0.000565c  0.000654c  0.000971c 
Memory usage: 779.06 MiB
Date: Wed Aug  9 03:24:16 2023
