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

User:   aes38@compute-54
Date:   Wed Aug  9 02:30:46 2023
Arch:   x86_64
Pid:    443371
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/fourthext
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 11 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.152697   2.538831   2.657236   2.782242   2.863021   2.964286   3.076605   3.083550   3.190447   3.293346 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00041c   0.076005   0.321652   0.286187   0.311115   0.347624   0.314751   0.331512   0.337262   0.369994   0.344141 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.162991   1.275967   1.355503   1.376432   1.415883   1.516934   1.581035   1.641923   1.710841   1.792393 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000396c   0.039059   0.241359   0.225805   0.266598   0.248203   0.319608     0.2976   0.279456   0.253428   0.231943 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.165761   0.613905   0.706023   0.718446   0.848433   0.892128   0.970872   1.006502   1.087363   1.140456 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000384c   0.029769   0.189352   0.280648   0.245222   0.224597   0.346271   0.275797   0.215673   0.190821   0.262974 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.167053   0.262276   0.294322   0.321578   0.385869   0.408340   0.455151   0.524561   0.544036   0.896116 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000388c   0.020224   0.152247   0.178661   0.132557   0.163667   0.229753   0.190405   0.158623   0.224266   0.195094 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.167964   0.093388   0.114837   0.124005   0.147738   0.169337   0.222156   0.252045   0.288593   0.474779 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000395c   0.009809   0.096829   0.119766    0.11814   0.113859   0.090084   0.092633   0.145619   0.120364   0.134002 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168335   0.024075   0.028369   0.049154   0.058037   0.083941   0.111537   0.119542   0.144663   0.339052 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000391c   0.005527   0.075388   0.076224   0.063577   0.060894   0.054278   0.072761   0.063251   0.103729   0.066727 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168480  -0.010533  -0.002084   0.019456   0.027349   0.042624   0.054824   0.056557   0.078131   0.255140 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000382c   0.002468   0.041075   0.035598   0.040416   0.040782   0.050999   0.062606   0.046924    0.09813   0.113497 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168509  -0.036782  -0.033592   0.003070   0.009273   0.015364   0.020453   0.024785   0.034585   0.151106 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000375c   0.001149   0.039108   0.065428   0.025248   0.022088   0.030039   0.030432   0.035356   0.053731   0.084557 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168516  -0.067941  -0.062791  -0.009980   0.000955   0.003849   0.005135   0.009226   0.010545   0.035486 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00036c  0.000599c   0.021334   0.052635   0.021989    0.01559    0.01728    0.01541    0.02265   0.027854   0.040881 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.074319  -0.071938  -0.025139  -0.003626   0.000771   0.001099   0.002280   0.002936   0.004790 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000296c  0.000593c   0.013686   0.025165   0.023054   0.016793   0.009013   0.008661   0.012109   0.013978   0.020889 
Dimensionality of Krylov space: 109

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.076190  -0.075124  -0.039234  -0.015232   0.000203   0.000290   0.000537   0.000742   0.001288 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000235c  0.000577c   0.007144   0.010408   0.017714     0.0432   0.003925   0.003987    0.00836   0.007833   0.008277 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.076778  -0.076676  -0.043778  -0.038554   0.000047   0.000065   0.000128   0.000221   0.000337 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000237c  0.000583c   0.004594   0.006372   0.009729   0.021447   0.002467   0.002234   0.004512   0.003587   0.005271 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.077023  -0.076968  -0.044475  -0.043358   0.000006   0.000011   0.000035   0.000049   0.000086 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000229c  0.000579c   0.003382   0.002283   0.003941   0.010463   0.001274   0.001255   0.001652   0.002214   0.002536 
Dimensionality of Krylov space: 136

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.077135  -0.077051  -0.044627  -0.044413  -0.000024  -0.000005   0.000009   0.000015   0.000021 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000236c  0.000566c   0.002196    0.00163   0.002071   0.004514   0.001016  0.000572c  0.000824c  0.000747c    0.00105 
Dimensionality of Krylov space: 142

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.077172  -0.077076  -0.044660  -0.044610  -0.000037  -0.000006   0.000002   0.000007   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000248c  0.000562c   0.001058   0.001027   0.001008   0.001641   0.00046c  0.000522c  0.000737c  0.000617c  0.000614c 
Dimensionality of Krylov space: 146

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.181307  -0.168517  -0.077185  -0.077083  -0.044670  -0.044643  -0.000037  -0.000006   0.000002   0.000007   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000246c  0.000558c  0.000686c  0.000614c  0.000599c  0.000948c  0.000441c  0.000499c  0.000773c  0.000527c  0.000494c 
Memory usage: 776.01 MiB
Date: Wed Aug  9 03:22:18 2023
