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

User:   aes38@compute-75
Date:   Wed Aug  9 02:28:08 2023
Arch:   x86_64
Pid:    233292
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/sixthext
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 17 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.730656   2.704549   2.760076   2.807865   2.864836   2.924025   2.978726   3.003377   3.076044   3.087262   3.117561   3.172749   3.218482   3.250207   3.273983   3.365220 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000259c    0.06603   0.303106   0.292386   0.333306   0.289082   0.261094   0.381955   0.395086   0.300618    0.28963   0.354759   0.313427   0.440494   0.346954   0.397688   0.356924 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.742958   1.452601   1.491973   1.536687   1.627554   1.676718   1.705687   1.753829   1.777456   1.833390   1.865279   1.887800   2.002818   2.130909   2.193497   2.661494 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000253c   0.022242   0.199405   0.294513   0.235207   0.289103   0.211206    0.25771   0.208916   0.214815   0.211278   0.196541   0.278198   0.263246   0.420238   0.304021   0.329832 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.744613   0.728271   0.762554   0.887547   0.904022   0.912953   0.962541   1.022368   1.242272   1.384334   1.435328   1.477838   1.536227   1.665932   1.748725   1.837525 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000254c   0.011488   0.274952   0.274272   0.255445   0.353344   0.282934   0.221924   0.184019   0.316135   0.203013   0.192996   0.275675   0.207008   0.148109   0.253395   0.181501 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745023   0.347353   0.371723   0.409417   0.460621   0.465082   0.503925   0.713201   0.915790   0.960408   1.067088   1.087312   1.107058   1.220799   1.341487   1.596685 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000257c   0.006308   0.234909   0.204654   0.266087   0.213328   0.139484   0.188665   0.179193   0.143296   0.188225   0.185275   0.154713   0.163144   0.190883   0.148317   0.309938 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745131   0.050348   0.145976   0.164668   0.176294   0.271823   0.282590   0.531824   0.566553   0.587228   0.677976   0.719129   0.791524   0.844535   0.905766   0.964672 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000251c   0.004338   0.246592   0.122692   0.126022   0.154777   0.158883    0.15988   0.410223     0.1702   0.141377   0.293782   0.238981   0.180433    0.11509   0.130146   0.210965 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745166  -0.113214  -0.003405   0.047299   0.058499   0.086215   0.102604   0.152008   0.186282   0.302329   0.344686   0.416978   0.493030   0.553807   0.657866   0.661421 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000247c   0.002472   0.207798   0.179426   0.064524   0.085678   0.073501   0.083079   0.075172   0.105074   0.119251   0.261685   0.362894   0.202671   0.167109   0.124841   0.289399 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745179  -0.227791  -0.116250  -0.002211   0.012664   0.024872   0.032987   0.070603   0.095505   0.130641   0.147361   0.185222   0.265769   0.273884   0.329743   0.425211 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000245c   0.001033   0.174401   0.202307   0.048336   0.060408   0.050063   0.043103   0.064029    0.10534    0.11709   0.133067   0.136591   0.147804   0.139979    0.14028   0.105448 
Dimensionality of Krylov space: 129

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745184  -0.370470  -0.182568  -0.096849  -0.038726  -0.006900  -0.000976   0.016667   0.022979   0.032503   0.042787   0.051244   0.072792   0.098845   0.114987   0.172965 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000237c  0.000437c   0.098333   0.129122   0.150801   0.054953   0.042221   0.049339   0.052156    0.05204   0.046488   0.061488    0.07851   0.076326    0.07929   0.062293   0.086527 
Dimensionality of Krylov space: 144

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745184  -0.451049  -0.385099  -0.156348  -0.091493  -0.034302  -0.025476  -0.006153   0.002440   0.008808   0.011510   0.020843   0.027109   0.042359   0.050774   0.126355 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000242c  0.000264c   0.060264    0.12441   0.013508   0.058367   0.067028   0.041107   0.036809    0.03213   0.021615   0.025981   0.040586   0.032231   0.045219   0.051195   0.072067 
Dimensionality of Krylov space: 159

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.481277  -0.469046  -0.157485  -0.136102  -0.085073  -0.062074  -0.031734  -0.023641  -0.000929   0.003526   0.003939   0.007285   0.009366   0.018945   0.023569 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000244c   0.00024c   0.029753   0.040772   0.010082   0.028984   0.050088   0.030462   0.045185   0.063723   0.030694   0.015113   0.018721   0.023647   0.032633   0.051352   0.018778 
Dimensionality of Krylov space: 174

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.492833  -0.485263  -0.158561  -0.157885  -0.127242  -0.107330  -0.082057  -0.061669  -0.013959  -0.000713   0.000956   0.001424   0.001924   0.003267   0.015302 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000248c  0.000272c   0.024008   0.014319   0.030598   0.008097   0.048735   0.049076   0.044981   0.011406   0.050693   0.021029   0.007363   0.008854     0.0154   0.015456   0.032122 
Dimensionality of Krylov space: 189

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.495907  -0.487586  -0.174517  -0.158068  -0.150843  -0.124876  -0.105099  -0.062726  -0.050822  -0.011450   0.000257   0.000425   0.000597   0.001054   0.003037 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000249c  0.000123c   0.008427     0.0062    0.01932   0.004721   0.020899   0.020605   0.031423   0.008591    0.06133   0.024435   0.004076   0.005749   0.008445   0.009002   0.015056 
Dimensionality of Krylov space: 204

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.496601  -0.488054  -0.179477  -0.158746  -0.158130  -0.127441  -0.113197  -0.091813  -0.062733  -0.026470   0.000073   0.000122   0.000159   0.000303   0.000828 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000243c  0.000108c   0.003305   0.002903   0.011225     0.0139   0.003087   0.007799   0.016715   0.031834   0.003458   0.023681   0.001897    0.00278   0.004268   0.004067   0.007362 
Dimensionality of Krylov space: 219

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.496768  -0.488151  -0.180527  -0.161001  -0.158177  -0.127995  -0.115900  -0.099221  -0.062825  -0.031389   0.000018   0.000029   0.000042   0.000086   0.000244 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000244c  0.000103c   0.001925   0.001578   0.005291   0.004908   0.001724   0.004083    0.00683   0.011087   0.001482   0.009429   0.001171   0.001624   0.001092    0.00223   0.004056 
Dimensionality of Krylov space: 234

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.496811  -0.488165  -0.180755  -0.161529  -0.158190  -0.128190  -0.116383  -0.100566  -0.062854  -0.032631  -0.000010   0.000004   0.000015   0.000032   0.000070 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000242c   9.9e-05c  0.000897c   0.001222   0.001834   0.003751   0.001013    0.00201   0.003083    0.00547  0.000896c   0.005018  0.000965c  0.000635c  0.000757c   0.001118   0.001916 
Dimensionality of Krylov space: 244

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.496814  -0.488183  -0.180807  -0.161704  -0.158195  -0.128263  -0.116497  -0.100844  -0.062859  -0.032958  -0.000011   0.000003   0.000011   0.000018   0.000025 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000242c   9.7e-05c   0.00067c  0.000589c   0.001142   0.002303  0.000623c   0.001444   0.001382   0.002153   0.00087c   0.002241  0.000871c  0.000609c  0.000782c  0.000787c  0.000738c 
Dimensionality of Krylov space: 250

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.496816  -0.488183  -0.180833  -0.161774  -0.158195  -0.128292  -0.116526  -0.100902  -0.062860  -0.033037  -0.000012   0.000002   0.000010   0.000015   0.000024 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000237c   9.7e-05c  0.000659c  0.000597c  0.000699c   0.001498  0.000566c   0.00092c  0.000631c   0.001025  0.000789c   0.001109  0.000876c  0.000691c  0.000671c  0.000718c  0.000547c 
Dimensionality of Krylov space: 253

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 -0.751529  -0.745185  -0.496816  -0.488183  -0.180835  -0.161802  -0.158195  -0.128295  -0.116529  -0.100911  -0.062860  -0.033057  -0.000012   0.000002   0.000010   0.000014   0.000024 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16         17 
 0.000241c   9.6e-05c  0.000664c  0.000584c  0.000527c  0.000904c  0.000559c  0.000973c  0.000521c  0.000479c  0.000794c  0.000495c  0.000874c  0.000706c   0.00072c  0.000668c  0.000533c 
Memory usage: 794.32 MiB
Date: Wed Aug  9 03:35:05 2023
