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

User:   aes38@compute-8
Date:   Wed Aug  9 01:18:25 2023
Arch:   x86_64
Pid:    247732
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/firstext
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 
 -0.513617   2.701783   2.804670   2.873009   3.097590   3.270341 

Residual maximum components:

         1          2          3          4          5          6 
  0.040062   0.363744   0.440091   0.410484   0.387454   0.345746 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.519078   1.360313   1.469930   1.485241   1.770559   2.508774 

Residual maximum components:

         1          2          3          4          5          6 
  0.019923   0.300899   0.256742   0.223591   0.261972   0.226049 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.520133   0.897282   0.916365   1.013425   1.263349   1.529435 

Residual maximum components:

         1          2          3          4          5          6 
   0.01139   0.233311   0.244881   0.220398   0.186566   0.252451 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.520418   0.401147   0.472693   0.746972   0.926180   0.969701 

Residual maximum components:

         1          2          3          4          5          6 
   0.00461   0.272301   0.277805   0.219256   0.218794   0.207485 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.520481   0.173634   0.318106   0.497859   0.610482   0.674143 

Residual maximum components:

         1          2          3          4          5          6 
  0.001517   0.095271   0.087628   0.388552   0.151376   0.188884 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.520494   0.086859   0.154581   0.286494   0.369132   0.411263 

Residual maximum components:

         1          2          3          4          5          6 
 0.000917c   0.152824   0.146688   0.133518   0.154227   0.161881 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6 
 -0.520495   0.025932   0.065872   0.167125   0.224290   0.316472 

Residual maximum components:

         1          2          3          4          5          6 
 0.000598c   0.058676    0.09644   0.101851   0.095871   0.097273 
Dimensionality of Krylov space: 46

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.007425   0.021395   0.085791   0.166527   0.248037 

Residual maximum components:

         1          2          3          4          5          6 
 0.000621c   0.029438   0.056143   0.092474   0.068107   0.108564 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.002106   0.005832   0.031990   0.119202   0.168907 

Residual maximum components:

         1          2          3          4          5          6 
 0.000604c   0.013955   0.023467   0.039021   0.102513    0.06438 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000586   0.001717   0.008749   0.043479   0.107937 

Residual maximum components:

         1          2          3          4          5          6 
 0.000565c   0.009608   0.015301   0.024127   0.079092    0.05532 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000181   0.000507   0.002390   0.009136   0.043780 

Residual maximum components:

         1          2          3          4          5          6 
 0.000541c   0.004846    0.00587   0.010709   0.040002   0.074028 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000046   0.000133   0.000607   0.001479   0.013167 

Residual maximum components:

         1          2          3          4          5          6 
 0.000577c   0.002336   0.003051   0.006662     0.0141    0.03413 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000011   0.000030   0.000141   0.000323   0.002416 

Residual maximum components:

         1          2          3          4          5          6 
 0.000544c   0.001163   0.001708   0.003126   0.005893   0.016373 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000002   0.000008   0.000043   0.000077   0.000559 

Residual maximum components:

         1          2          3          4          5          6 
 0.000532c   0.00044c  0.000705c   0.001649   0.003238   0.007642 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000002   0.000008   0.000011   0.000021   0.000177 

Residual maximum components:

         1          2          3          4          5          6 
 0.000516c  0.000439c  0.000664c   0.001405   0.001836   0.003972 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000002   0.000003   0.000005   0.000008   0.000052 

Residual maximum components:

         1          2          3          4          5          6 
   0.0005c  0.000383c  0.000504c   0.001064  0.000754c   0.001744 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000001   0.000002   0.000003   0.000008   0.000015 

Residual maximum components:

         1          2          3          4          5          6 
 0.000471c  0.000415c  0.000394c   0.00057c  0.000781c   0.001108 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6 
 -0.520496   0.000001   0.000002   0.000002   0.000004   0.000008 

Residual maximum components:

         1          2          3          4          5          6 
 0.000455c  0.000417c   0.00039c  0.000378c  0.000613c  0.000766c 
Memory usage: 772.18 MiB
Date: Wed Aug  9 01:54:11 2023
