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

User:   aes38@compute-51
Date:   Wed Aug  9 02:27:59 2023
Arch:   x86_64
Pid:    409236
CWD:    /users/home/aes38/Rydberg/new/ammonia/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 
 -0.664816  -0.657297   2.714641   2.799753   2.894565   2.973518   3.098480   3.213654   3.267133 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.027186  0.000386c   0.293473   0.286207   0.309017    0.43347   0.290661   0.371991   0.430772 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.667537  -0.657297   1.366330   1.479396   1.547301   1.668483   1.759655   2.017399   2.062357 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.014469  0.000374c   0.188627   0.242231   0.269171   0.400604   0.258083   0.345569   0.350767 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668239  -0.657297   0.770701   0.862079   0.976192   0.987137   1.168218   1.721170   1.856789 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.009353  0.000348c   0.227474   0.279791   0.284905   0.243641   0.290262   0.257148   0.470092 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668390  -0.657297   0.375742   0.403908   0.515389   0.537954   0.695645   1.195511   1.326651 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.005558  0.000345c   0.198029   0.173686   0.198301   0.249903   0.230879   0.399861   0.259019 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668449  -0.657297   0.179030   0.191549   0.245367   0.314649   0.392031   0.710375   1.178846 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002232  0.000373c   0.144844   0.112705   0.179209   0.187731   0.197323   0.243536   0.220936 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668464  -0.657297   0.076405   0.087167   0.120850   0.157134   0.189981   0.481236   0.776850 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001537  0.000361c   0.084743   0.058668   0.139134   0.064051   0.105373   0.182672    0.20145 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668470  -0.657297   0.027550   0.038575   0.051499   0.079477   0.104749   0.307112   0.379929 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000877c  0.000303c   0.058894   0.096447    0.07461    0.04717   0.071365   0.229137   0.083379 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668471  -0.657297  -0.001231   0.013384   0.018135   0.033707   0.058133   0.116618   0.301076 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000422c    0.0003c   0.033785   0.028953    0.03836   0.041719   0.038339   0.134962   0.129593 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.034369  -0.012887  -0.005154   0.006960   0.020335   0.022074   0.033055 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000258c  0.000298c   0.057487   0.041125   0.031342   0.021341   0.047275   0.048159   0.085087 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.062487  -0.034447  -0.015817   0.001596   0.004819   0.006850   0.009788 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000144c  0.000298c   0.034468   0.047629    0.01869   0.011736    0.02192   0.023244   0.030729 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.083748  -0.070494  -0.017508   0.000473   0.001279   0.002630   0.003097 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000115c  0.000297c   0.060148   0.035294   0.007783   0.005367   0.009836   0.010654   0.017765 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.099620  -0.076282  -0.018074   0.000116   0.000328   0.000830   0.000994 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000101c  0.000294c   0.029622   0.019506   0.004906   0.002738   0.006427   0.009951   0.010402 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.103529  -0.077935  -0.018331   0.000028   0.000093   0.000208   0.000356 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  8.4e-05c  0.000298c   0.010925    0.00825   0.003417   0.001188   0.003053   0.004677   0.004948 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.104394  -0.078360  -0.018439   0.000008   0.000025   0.000064   0.000096 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  6.8e-05c  0.000296c   0.005718   0.003964   0.002382  0.000668c   0.001177   0.002815   0.002398 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.104575  -0.078493  -0.018486   0.000007   0.000008   0.000020   0.000021 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  6.6e-05c    0.0003c   0.001633   0.002595    0.00206  0.000565c  0.000753c   0.001179   0.001814 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.104598  -0.078566  -0.018509   0.000005   0.000006   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  6.1e-05c    0.0003c   0.001545   0.001613   0.001446  0.000538c  0.000827c   0.00071c  0.000657c 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.104623  -0.078604  -0.018522   0.000004   0.000005   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  5.7e-05c  0.000298c  0.000816c   0.001108  0.000829c  0.000735c  0.000591c   0.00071c  0.000647c 
Dimensionality of Krylov space: 121

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.668472  -0.657297  -0.104624  -0.078620  -0.018523   0.000003   0.000005   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  5.7e-05c  0.000296c  0.000777c  0.000565c  0.000764c  0.000794c  0.000601c  0.000752c  0.000593c 
Memory usage: 773.63 MiB
Date: Wed Aug  9 03:21:54 2023
