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

User:   aes38@compute-20
Date:   Wed Aug  9 01:21:07 2023
Arch:   x86_64
Pid:    209537
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.203871   2.548633   2.583145   2.753676   2.849873   2.909367   3.139417   3.237196   3.325541 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.063463   0.648602   0.388642   0.526022    0.35841   0.462713   0.556502   0.457073   0.461209 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.217117   1.222286   1.384396   1.464349   1.485163   1.599022   1.631433   2.250763   2.490829 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.037546   0.410456   0.396168   0.309313   0.297338   0.311758   0.518637   0.398101   0.269096 
Dimensionality of Krylov space: 27

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.220579   0.527227   0.763361   0.788777   0.956293   1.051404   1.233670   1.264770   1.369236 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.020182   0.275738   0.397054   0.259112   0.267775   0.327679   0.238858   0.189124   0.225938 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.221697   0.169976   0.239794   0.309496   0.386987   0.468064   0.745613   0.899926   0.912611 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.013224   0.149613   0.268027    0.34326   0.413746   0.225224   0.191208   0.179916   0.193995 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222249   0.011850   0.027569   0.115745   0.156419   0.190207   0.391418   0.543182   0.710060 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.008124   0.088717   0.135451   0.159784   0.096808   0.137483   0.237458   0.190755   0.142101 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222458  -0.056842  -0.050382   0.034297   0.035237   0.056274   0.137273   0.191300   0.327106 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.005387   0.088332   0.077182   0.078782   0.054683   0.075429   0.122434   0.143351   0.241424 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222555  -0.108592  -0.097979   0.007534   0.009609   0.011398   0.050611   0.081340   0.140541 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002988   0.082367   0.075613   0.044034   0.046495   0.035824   0.086646   0.069136   0.070412 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222590  -0.150726  -0.148178  -0.022783   0.001892   0.002874   0.022031   0.028136   0.060598 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002003   0.061397   0.039118   0.035042   0.016244   0.014965   0.063487   0.075418   0.063122 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222605  -0.161607  -0.161079  -0.067292  -0.000931   0.000515   0.003161   0.004224   0.007501 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000869c   0.016625   0.021694   0.027138   0.013005   0.009091   0.028622   0.024111   0.025782 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222606  -0.163263  -0.163009  -0.071559  -0.002658   0.000072   0.000490   0.000933   0.001943 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000809c   0.007999    0.00917   0.014065    0.00919   0.005023   0.007322   0.007723   0.012674 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222607  -0.163709  -0.163400  -0.072575  -0.003434  -0.000022   0.000098   0.000237   0.000531 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000723c   0.004521   0.003453   0.008846   0.005614   0.002255   0.002782   0.003844   0.005696 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222607  -0.163868  -0.163555  -0.073018  -0.003790  -0.000066   0.000026   0.000066   0.000107 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000707c   0.002514   0.002269   0.004166   0.003167   0.002964    0.00126   0.002358   0.002736 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222607  -0.163918  -0.163586  -0.073146  -0.003977  -0.000712   0.000004   0.000007   0.000031 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000674c   0.001357   0.001392   0.001818   0.002784   0.015038   0.001405  0.000876c   0.001257 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222607  -0.163930  -0.163594  -0.073180  -0.004070  -0.003713  -0.000019  -0.000005   0.000019 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000611c  0.000784c  0.000707c  0.000933c   0.002333   0.009011   0.001163  0.000957c  0.000665c 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222608  -0.163930  -0.163594  -0.073181  -0.004301  -0.004078  -0.000024  -0.000010   0.000018 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00059c  0.000753c  0.000691c   0.001065   0.002879   0.001756  0.000449c  0.000483c   0.00061c 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222608  -0.163931  -0.163595  -0.073190  -0.004408  -0.004092  -0.000026  -0.000011   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000582c  0.000451c  0.000637c  0.000509c     0.0017   0.00071c  0.000467c  0.000433c  0.000568c 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.222608  -0.163931  -0.163595  -0.073191  -0.004434  -0.004093  -0.000027  -0.000012   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000558c  0.000487c  0.000637c   0.00044c  0.000808c  0.000593c  0.000395c  0.000433c  0.000551c 
Memory usage: 772.74 MiB
Date: Wed Aug  9 01:59:54 2023
