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

User:   aes38@compute-23
Date:   Wed Aug  9 01:21:18 2023
Arch:   x86_64
Pid:    204540
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.313503   2.748164   2.960113   2.995568   3.248342   3.311339 

Residual maximum components:

         1          2          3          4          5          6 
  0.050383   0.389296    0.34425   0.457631   0.459228   0.571892 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.317394   1.537303   1.715486   1.853424   1.997975   2.316377 

Residual maximum components:

         1          2          3          4          5          6 
  0.024197   0.286996   0.318094   0.237649   0.322733   0.424094 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.318434   0.807612   0.975711   1.237252   1.376919   1.407926 

Residual maximum components:

         1          2          3          4          5          6 
  0.019504   0.288891   0.279279    0.43371   0.235476   0.367294 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.318699   0.365243   0.598587   0.736376   0.858158   1.139369 

Residual maximum components:

         1          2          3          4          5          6 
  0.008966   0.240725   0.183608     0.3551    0.58093   0.269406 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.318789   0.160158   0.390183   0.411647   0.529918   0.920814 

Residual maximum components:

         1          2          3          4          5          6 
  0.003139    0.13018   0.283846   0.278783   0.133214   0.175779 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.318816   0.071187   0.179677   0.209974   0.310607   0.767130 

Residual maximum components:

         1          2          3          4          5          6 
  0.001935   0.102771   0.091842   0.131436   0.185317   0.106259 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.318822   0.035066   0.088283   0.111854   0.178184   0.692584 

Residual maximum components:

         1          2          3          4          5          6 
 0.000649c    0.05844   0.099416   0.104158   0.097511   0.123271 
Dimensionality of Krylov space: 47

Eigenvalues:

         1          2          3          4          5          6 
 -0.318822   0.016191   0.043082   0.058284   0.111352   0.642658 

Residual maximum components:

         1          2          3          4          5          6 
 0.000644c   0.051489   0.063877   0.068316    0.06957   0.126306 
Dimensionality of Krylov space: 52

Eigenvalues:

         1          2          3          4          5          6 
 -0.318823   0.006759   0.015511   0.019702   0.061551   0.356449 

Residual maximum components:

         1          2          3          4          5          6 
  0.00064c   0.029899   0.036969   0.061221   0.060415   0.216947 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6 
 -0.318823   0.002186   0.004752   0.006790   0.026335   0.217271 

Residual maximum components:

         1          2          3          4          5          6 
 0.000623c   0.015404   0.017559    0.03025   0.044244   0.110579 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5          6 
 -0.318823   0.000591   0.001698   0.002568   0.009591   0.121036 

Residual maximum components:

         1          2          3          4          5          6 
 0.000582c   0.006548   0.019025   0.019765   0.028966   0.052416 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5          6 
 -0.318823   0.000177   0.000538   0.000953   0.003346   0.096813 

Residual maximum components:

         1          2          3          4          5          6 
 0.000548c   0.003467   0.010062   0.008554   0.016823   0.038642 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6 
 -0.318823   0.000058   0.000143   0.000267   0.001013   0.079410 

Residual maximum components:

         1          2          3          4          5          6 
 0.000496c   0.002545   0.003532   0.005246   0.009233    0.03624 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6 
 -0.318823   0.000017   0.000043   0.000065   0.000280   0.071360 

Residual maximum components:

         1          2          3          4          5          6 
 0.000436c   0.001441    0.00187   0.002264   0.004125    0.01452 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000005   0.000012   0.000015   0.000079   0.069987 

Residual maximum components:

         1          2          3          4          5          6 
 0.000391c   0.00066c  0.000941c   0.001178   0.001928   0.006471 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000005   0.000012   0.000025   0.069327 

Residual maximum components:

         1          2          3          4          5          6 
 0.000376c  0.000566c  0.000707c  0.000967c    0.00137   0.005682 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000005   0.000008   0.000013   0.069036 

Residual maximum components:

         1          2          3          4          5          6 
 0.000381c  0.000606c  0.000609c  0.000611c  0.000916c   0.003107 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000005   0.000008   0.000013   0.068915 

Residual maximum components:

         1          2          3          4          5          6 
 0.000362c  0.000572c  0.000571c  0.000616c   0.00092c   0.002321 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000008   0.000012   0.068849 

Residual maximum components:

         1          2          3          4          5          6 
 0.000374c  0.000584c  0.000655c  0.000614c   0.001027   0.001724 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.068803 

Residual maximum components:

         1          2          3          4          5          6 
 0.000392c   0.00058c  0.000641c  0.000572c  0.000614c   0.002021 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.068772 

Residual maximum components:

         1          2          3          4          5          6 
 0.000365c  0.000532c  0.000628c  0.000575c  0.000613c    0.00218 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.068719 

Residual maximum components:

         1          2          3          4          5          6 
 0.000371c  0.000536c  0.000661c  0.000573c  0.000612c   0.003802 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.060996 

Residual maximum components:

         1          2          3          4          5          6 
 0.000376c  0.000543c   0.00066c  0.000538c   0.00061c   0.103709 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.020958 

Residual maximum components:

         1          2          3          4          5          6 
 0.000353c  0.000533c  0.000652c   0.00054c  0.000613c   0.077069 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.006119 

Residual maximum components:

         1          2          3          4          5          6 
 0.000355c  0.000537c  0.000645c  0.000535c  0.000613c    0.03454 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.001968 

Residual maximum components:

         1          2          3          4          5          6 
 0.000363c  0.000536c  0.000672c  0.000536c  0.000615c   0.017594 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.000595 

Residual maximum components:

         1          2          3          4          5          6 
 0.000349c  0.000458c  0.000661c  0.000512c  0.000615c   0.006754 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.000177 

Residual maximum components:

         1          2          3          4          5          6 
 0.000344c  0.000547c  0.000638c  0.000501c  0.000613c   0.003444 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.000055 

Residual maximum components:

         1          2          3          4          5          6 
 0.000361c  0.000468c  0.000625c  0.000479c  0.000629c   0.002094 
Dimensionality of Krylov space: 101

Eigenvalues:

         1          2          3          4          5          6 
 -0.318824   0.000004   0.000004   0.000004   0.000008   0.000017 

Residual maximum components:

         1          2          3          4          5          6 
 0.000356c  0.000493c  0.000628c  0.000449c  0.000614c  0.000913c 
Memory usage: 769.95 MiB
Date: Wed Aug  9 01:59:21 2023
