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

User:   aes38@compute-86
Date:   Wed Aug  9 02:31:00 2023
Arch:   x86_64
Pid:    250606
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.369858  -0.364435   2.837693   2.894365   2.986605   3.042504   3.103884   3.167684   3.257596 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.049434  0.000423c    0.25941   0.248084   0.307176   0.283244   0.337821   0.304765   0.291754 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.373666  -0.364435   1.569959   1.618725   1.670542   1.735616   1.793855   1.833943   1.869620 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.025308  0.000416c   0.248392   0.198798   0.368702   0.232902   0.242171   0.296643   0.245619 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.374608  -0.364435   0.874452   0.975620   0.992967   1.041757   1.160481   1.197429   1.246098 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.01274  0.000419c   0.288299   0.201042    0.20677   0.216385   0.209766   0.236813   0.187332 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.374957  -0.364435   0.435605   0.501394   0.599415   0.699808   0.742528   0.795438   1.127606 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.004909  0.000432c   0.327959   0.297755   0.298548    0.14832   0.170543   0.210004   0.087888 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375032  -0.364435   0.207568   0.258077   0.400457   0.422873   0.442236   0.554802   0.827268 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.00413  0.000425c    0.12868   0.099551    0.25158   0.129855   0.122213   0.122385   0.161273 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375064  -0.364435   0.083777   0.116513   0.176086   0.180088   0.271313   0.355066   0.633751 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002418  0.000431c   0.091101    0.10185   0.128816   0.113768   0.117767   0.098708   0.048525 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375079  -0.364435   0.035367   0.058805   0.074379   0.084186   0.129462   0.220929   0.551425 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001514  0.000429c   0.072581   0.059042   0.117106   0.098548   0.126067   0.121369   0.133682 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375086  -0.364435   0.015140   0.025809   0.031469   0.034663   0.061473   0.124565   0.400832 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001087   0.00043c   0.048033   0.036067   0.052267   0.060166   0.083291   0.057762   0.210195 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375089  -0.364435   0.003151   0.005957   0.011160   0.014211   0.025720   0.083906   0.180433 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000668c  0.000433c   0.024037   0.037609   0.029938   0.035595    0.04401    0.06614   0.195017 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.003688  -0.001637   0.003658   0.004559   0.005225   0.011169   0.041354 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000504c  0.000428c   0.020217   0.011952   0.021902   0.015928   0.023799     0.0373   0.076596 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.013909  -0.003024   0.000739   0.001166   0.001961   0.004091   0.016298 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000474c  0.000444c   0.035792   0.009296   0.009771   0.016965   0.014302   0.020166   0.048217 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.037947  -0.003474  -0.000462   0.000384   0.000613   0.001238   0.006089 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000509c  0.000444c   0.038101   0.003493   0.006571   0.008594   0.006284    0.00881    0.02144 
Dimensionality of Krylov space: 101

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.052594  -0.003765  -0.001743   0.000133   0.000179   0.000410   0.002188 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000495c  0.000422c   0.019484   0.005564   0.013571   0.003471   0.003624   0.004726   0.014473 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.057628  -0.033214  -0.003731   0.000043   0.000052   0.000151   0.000740 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000489c  0.000422c   0.011504   0.052131   0.002726   0.001603   0.001621   0.004039   0.009794 
Dimensionality of Krylov space: 115

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.059003  -0.048087  -0.003811   0.000013   0.000015   0.000053   0.000248 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000469c  0.000402c   0.008492   0.020955   0.002641  0.000923c  0.000967c   0.002691   0.004466 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364435  -0.059571  -0.051042  -0.003846   0.000012   0.000014   0.000015   0.000076 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000473c    0.0004c   0.004982   0.009874   0.001336  0.000978c  0.000767c    0.00152   0.002108 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364436  -0.059745  -0.051698  -0.003859   0.000005   0.000012   0.000013   0.000024 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000455c  0.000394c   0.003076   0.006315  0.000927c  0.000939c  0.000946c  0.000735c   0.001415 
Dimensionality of Krylov space: 128

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364436  -0.059810  -0.051847  -0.003859   0.000004   0.000008   0.000011   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000431c  0.000392c   0.002023   0.002452  0.000638c   0.00083c  0.000666c  0.000861c  0.000726c 
Dimensionality of Krylov space: 130

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364436  -0.059842  -0.051879  -0.003860   0.000004   0.000008   0.000011   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000449c  0.000396c   0.001541  0.000876c  0.000774c  0.000847c  0.000767c  0.000952c  0.000752c 
Dimensionality of Krylov space: 131

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364436  -0.059859  -0.051881  -0.003860   0.000004   0.000008   0.000011   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000447c  0.000393c   0.001082  0.000918c  0.000558c  0.000734c  0.000766c  0.000848c  0.000788c 
Dimensionality of Krylov space: 132

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.375090  -0.364436  -0.059869  -0.051882  -0.003860   0.000004   0.000008   0.000011   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000446c  0.000381c  0.000727c  0.000897c  0.000695c  0.000762c  0.000766c  0.000883c  0.000745c 
Memory usage: 770.85 MiB
Date: Wed Aug  9 03:25:34 2023
