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

User:   aes38@compute-51
Date:   Wed Aug  9 02:27:48 2023
Arch:   x86_64
Pid:    408874
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/fifthext
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 15 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 15

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.813783  -0.803974   2.516531   2.643793   2.690960   2.727880   2.783867   2.803143   2.917241   2.932393   3.008334   3.080756   3.157930   3.229807   3.398353 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.043341  0.000271c   0.294429   0.306031   0.323976   0.326357   0.278479   0.295387   0.351293   0.335757   0.334241   0.415626   0.371108   0.469659   0.358749 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.817229  -0.803974   1.153813   1.279115   1.310585   1.415542   1.461862   1.483373   1.599719   1.629856   1.640044   1.695362   1.808988   1.859333   2.149197 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.015491  0.000276c   0.277172     0.2468   0.397148   0.315232   0.292755   0.324094   0.209471   0.279507   0.271908   0.224332   0.303571   0.308085    0.44395 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.817880  -0.803974   0.477228   0.642741   0.664158   0.724741   0.757698   0.855588   0.897192   0.935590   1.028440   1.067951   1.186173   1.213796   1.460270 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.007257  0.000276c   0.193546    0.18885   0.288414   0.211428   0.234477   0.383899   0.218843   0.301596   0.230056   0.224678   0.212341   0.245414   0.248833 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818002  -0.803974   0.131349   0.212214   0.233332   0.311912   0.339144   0.383777   0.440085   0.450543   0.503601   0.589452   0.711389   0.781322   1.172894 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.003587  0.000294c   0.152313   0.196898   0.145318   0.166695   0.233546    0.23526    0.19883   0.163938   0.229236   0.207227   0.259785   0.246529   0.279666 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818035  -0.803974  -0.038782   0.046321   0.077052   0.085073   0.108041   0.131142   0.152888   0.197252   0.208077   0.248284   0.321263   0.408970   0.798066 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
     0.002  0.000297c   0.086258   0.131104   0.065911   0.071563   0.126391   0.084767   0.188147   0.144557   0.113932   0.193902   0.165805   0.215583   0.326232 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818045  -0.803974  -0.117386  -0.060470  -0.017332  -0.002944   0.015000   0.026736   0.044870   0.057358   0.085283   0.090930   0.107760   0.163331   0.186122 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.001192  0.000294c   0.060341    0.06072   0.076022   0.055168    0.05731    0.06685   0.060755   0.068146   0.100129   0.096831   0.084286   0.107984   0.032173 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818050  -0.803974  -0.167004  -0.115095  -0.073890  -0.063969  -0.032465  -0.011112   0.006583   0.019558   0.029298   0.033591   0.056772   0.067710   0.091514 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000598c  0.000277c   0.051551   0.060343    0.05559    0.07716   0.058932   0.046387   0.033133   0.035749   0.051306   0.038239   0.025976   0.051113    0.08137 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.208464  -0.166783  -0.153813  -0.101511  -0.077167  -0.067971  -0.007367   0.001972   0.004209   0.008748   0.029624   0.032009   0.046714 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000249c  0.000233c   0.044522   0.073281    0.05531   0.073575   0.029981   0.046395   0.029616   0.020559   0.017781   0.025492   0.038977   0.034709   0.039651 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.232733  -0.215719  -0.166041  -0.157236  -0.116132  -0.081039  -0.036266  -0.002450  -0.000627   0.001437   0.004249   0.006575   0.007843 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
   0.0001c  0.000232c   0.026939   0.032946   0.015707   0.034425   0.031324   0.008441   0.051704   0.010001   0.011798   0.015442   0.021087   0.024248    0.02481 
Dimensionality of Krylov space: 138

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.243228  -0.224275  -0.168183  -0.166291  -0.130238  -0.103586  -0.081628  -0.004961  -0.003440  -0.002938   0.000708   0.001353   0.001585 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  9.2e-05c  0.000244c   0.014756   0.012453   0.010217   0.020024   0.021447   0.047125    0.00595   0.008249   0.013704   0.008322    0.00561   0.008511    0.01156 
Dimensionality of Krylov space: 151

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246022  -0.226167  -0.168760  -0.168167  -0.133400  -0.128172  -0.081838  -0.009267  -0.005719  -0.004593   0.000170   0.000341   0.000454 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  8.6e-05c  0.000244c   0.007324   0.005773   0.004871   0.010075   0.009606   0.027518   0.003983   0.030966    0.00525   0.008798    0.00301   0.004258   0.004149 
Dimensionality of Krylov space: 164

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246602  -0.226642  -0.168996  -0.168727  -0.134057  -0.133066  -0.081915  -0.015021  -0.006099  -0.005639   0.000035   0.000071   0.000123 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  6.2e-05c  0.000248c   0.002959   0.003163   0.003651   0.003045   0.003607   0.012073   0.002089   0.017697   0.002732   0.005209   0.001752    0.00219   0.002563 
Dimensionality of Krylov space: 177

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246692  -0.226777  -0.169107  -0.168869  -0.134182  -0.133908  -0.081943  -0.016307  -0.006236  -0.006018  -0.000017   0.000014   0.000026 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  6.5e-05c  0.000252c   0.001561   0.001603   0.002107   0.001897   0.001485   0.007034  0.000984c   0.006023   0.002079   0.003547   0.001246  0.000877c   0.001166 
Dimensionality of Krylov space: 188

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246732  -0.226816  -0.169162  -0.168908  -0.134210  -0.134142  -0.081949  -0.016511  -0.006300  -0.006146  -0.000045  -0.000002   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  5.7e-05c  0.000251c   0.001167  0.000909c   0.001373  0.000976c  0.000659c   0.002699  0.000727c   0.002314    0.00137   0.001656   0.001319    0.00103  0.000603c 
Dimensionality of Krylov space: 196

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246736  -0.226818  -0.169180  -0.168913  -0.134211  -0.134178  -0.081950  -0.016534  -0.006328  -0.006185  -0.000078  -0.000011   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  4.8e-05c  0.000256c  0.000635c  0.000875c  0.000744c  0.000978c  0.000777c  0.000797c  0.000676c   0.001434  0.000776c   0.001039   0.001834  0.000552c  0.000593c 
Dimensionality of Krylov space: 199

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246737  -0.226819  -0.169181  -0.168914  -0.134211  -0.134179  -0.081951  -0.016551  -0.006329  -0.006200  -0.000115  -0.000011   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  4.8e-05c  0.000256c  0.000777c  0.000864c  0.000767c  0.000848c  0.000624c  0.000674c  0.000571c  0.000982c  0.000927c  0.000552c   0.001854  0.000522c  0.000529c 
Dimensionality of Krylov space: 200

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246737  -0.226819  -0.169181  -0.168914  -0.134211  -0.134179  -0.081951  -0.016553  -0.006329  -0.006200  -0.000146  -0.000012   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  4.9e-05c  0.000249c  0.000749c   0.00088c  0.000769c  0.000848c  0.000624c  0.000673c  0.000572c  0.000644c  0.000949c  0.000543c   0.001365  0.000498c  0.000538c 
Dimensionality of Krylov space: 201

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246737  -0.226819  -0.169181  -0.168914  -0.134211  -0.134179  -0.081951  -0.016553  -0.006329  -0.006200  -0.000169  -0.000012   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  4.9e-05c  0.000248c  0.000768c  0.000884c  0.000781c  0.000848c   0.00062c  0.000674c  0.000571c  0.000766c  0.000949c  0.000546c   0.001007  0.000469c  0.000549c 
Dimensionality of Krylov space: 202

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.818052  -0.803974  -0.246737  -0.226819  -0.169181  -0.168914  -0.134211  -0.134179  -0.081951  -0.016553  -0.006329  -0.006200  -0.000179  -0.000013   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  4.9e-05c  0.000246c  0.000743c  0.000884c  0.000756c  0.000848c   0.00065c  0.000675c  0.000568c  0.000677c  0.000952c  0.000548c  0.000817c  0.000446c   0.00056c 
Memory usage: 786.82 MiB
Date: Wed Aug  9 03:40:24 2023
