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

User:   aes38@compute-86
Date:   Wed Aug  9 02:31:01 2023
Arch:   x86_64
Pid:    250580
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 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 
 -0.485328  -0.481642   2.704909   2.745405   2.820424   2.862921   2.921204   3.011102   3.041740   3.119886   3.152119   3.187492   3.266527   3.382038   3.430716 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000327c   0.090685   0.286565   0.302957   0.268305   0.284248   0.349941    0.41188    0.32768   0.367906   0.330037   0.336104   0.338368   0.383505   0.501965 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.491714  -0.485328   1.468075   1.528882   1.564703   1.623216   1.647379   1.723708   1.754307   1.830549   1.924453   1.969960   2.045953   2.371835   2.920011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.038921  0.000333c   0.224147   0.240514   0.247052   0.206982   0.220396   0.280917   0.234332   0.209943   0.285771   0.252854   0.294464   0.372984   0.247415 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.493634  -0.485328   0.767293   0.801413   0.862768   0.900679   1.009127   1.029478   1.150935   1.159499   1.210797   1.308120   1.497652   1.522680   1.621244 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.016087  0.000334c   0.265896   0.221947   0.168141    0.23208    0.28744   0.155703   0.165051   0.160029   0.211319     0.1911   0.148397    0.18539   0.236688 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494192  -0.485328   0.344413   0.379542   0.395464   0.425075   0.517992   0.564343   0.599186   0.664175   0.703039   0.743415   0.841843   0.909339   1.091431 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.006723  0.000334c   0.214286   0.172657   0.165699   0.195043   0.259335   0.329509   0.306932   0.288029   0.188469   0.170083   0.190835   0.168024   0.179036 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494329  -0.485328   0.133745   0.149458   0.170809   0.194116   0.261930   0.266018   0.296877   0.364439   0.423597   0.491000   0.560934   0.569001   0.719462 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.003773  0.000338c   0.127363   0.097505   0.087714   0.095762   0.177417   0.183316   0.147441   0.126256   0.239496   0.206499   0.179484   0.168981   0.292749 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494366  -0.485328   0.016388   0.044710   0.066244   0.071120   0.083535   0.109515   0.119016   0.175604   0.190062   0.246210   0.296144   0.319532   0.461002 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.001614  0.000354c   0.070836   0.068433   0.057927   0.072491   0.078013   0.090968   0.102376    0.13345   0.078791   0.097505   0.157633   0.140772   0.138728 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494375  -0.485328  -0.035814   0.000218   0.017398   0.022737   0.029794   0.034969   0.043123   0.065865   0.094414   0.117554   0.133232   0.158573   0.323987 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
   0.0008c  0.000372c   0.045553   0.046168   0.050098   0.053321   0.053896   0.061565   0.068398   0.078383   0.058544   0.070253   0.107089   0.115401   0.128397 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494375  -0.485328  -0.074440  -0.026236  -0.010308   0.000657   0.005971   0.009852   0.012401   0.015175   0.038414   0.055447   0.059683   0.076365   0.206459 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000674c   0.00037c   0.060694   0.042721   0.049912   0.053339   0.026914    0.03323   0.040436   0.039961   0.059358   0.058135   0.061525   0.068515   0.099523 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494376  -0.485328  -0.120797  -0.057922  -0.037736  -0.017852  -0.005565  -0.003273   0.002958   0.003664   0.010862   0.026504   0.027810   0.033415   0.070469 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
   0.0006c   0.00037c    0.06855   0.052647   0.066955   0.032259   0.026466   0.033217   0.022274    0.01888   0.024843   0.035284   0.047043   0.046781   0.074795 
Dimensionality of Krylov space: 138

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494377  -0.485328  -0.147140  -0.120658  -0.084193  -0.043189  -0.031787  -0.015089  -0.003298   0.000092   0.002597   0.007233   0.010752   0.011344   0.015823 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000544c  0.000356c   0.034604   0.076285   0.082018   0.051429   0.051321   0.044114   0.017829   0.009941   0.018866   0.029247   0.029219   0.031344    0.03137 
Dimensionality of Krylov space: 151

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494377  -0.485328  -0.162256  -0.149463  -0.116815  -0.085131  -0.058486  -0.050703  -0.013633  -0.001363   0.000749   0.001679   0.003284   0.003976   0.006103 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000567c  0.000355c   0.028075   0.021671   0.041252   0.056892   0.069445   0.024466   0.035011   0.011563   0.006478   0.011393    0.01633   0.014558    0.01865 
Dimensionality of Krylov space: 164

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494377  -0.485328  -0.171453  -0.152143  -0.134828  -0.118379  -0.088905  -0.059906  -0.048674  -0.004547   0.000215   0.000476   0.000827   0.001511   0.002106 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000506c  0.000367c   0.017071   0.009068   0.054429   0.016438   0.038315   0.042206   0.041466   0.026588   0.003248   0.005636   0.012549   0.010724   0.014761 
Dimensionality of Krylov space: 177

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494377  -0.485328  -0.174193  -0.152938  -0.149193  -0.121323  -0.102533  -0.092717  -0.054459  -0.017617   0.000065   0.000147   0.000201   0.000490   0.000605 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000516c  0.000364c     0.0071   0.009211   0.018571   0.006931   0.021808   0.014911   0.008396   0.016705   0.002452    0.00317   0.003972   0.006023   0.006032 
Dimensionality of Krylov space: 190

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494377  -0.485328  -0.174744  -0.153645  -0.152547  -0.121905  -0.107828  -0.095527  -0.054866  -0.021405   0.000018   0.000038   0.000050   0.000139   0.000171 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000466c  0.000357c   0.003163   0.007463   0.006267   0.003351   0.008493   0.005466   0.003501   0.006187   0.001057   0.001392   0.001497   0.003393   0.003245 
Dimensionality of Krylov space: 203

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494378  -0.485328  -0.174876  -0.154343  -0.152949  -0.122039  -0.108829  -0.095909  -0.054995  -0.022009   0.000006   0.000009   0.000014   0.000037   0.000049 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000422c  0.000338c   0.001724   0.003728   0.002076   0.001639   0.004273   0.002459   0.002009   0.003305  0.000458c  0.000817c  0.000932c   0.001485   0.002037 
Dimensionality of Krylov space: 213

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494378  -0.485328  -0.174900  -0.154599  -0.153030  -0.122078  -0.109034  -0.095983  -0.055048  -0.022142   0.000006   0.000007   0.000011   0.000012   0.000015 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000468c  0.000334c   0.001209   0.002185   0.001134  0.000992c   0.002032  0.000967c   0.001594   0.001469  0.000474c  0.000636c  0.000671c  0.000941c  0.000784c 
Dimensionality of Krylov space: 219

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494378  -0.485328  -0.174918  -0.154680  -0.153051  -0.122080  -0.109075  -0.095988  -0.055071  -0.022173   0.000005   0.000006   0.000009   0.000010   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000423c   0.00033c  0.000547c   0.001202  0.000758c  0.000832c  0.000962c  0.000923c  0.000898c  0.000758c  0.000638c  0.000623c   0.00059c  0.000709c  0.000671c 
Dimensionality of Krylov space: 220

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.494378  -0.485328  -0.174918  -0.154705  -0.153053  -0.122080  -0.109078  -0.095988  -0.055071  -0.022173   0.000004   0.000006   0.000009   0.000010   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000423c  0.000327c  0.000539c   0.00082c  0.000957c   0.00079c  0.000811c  0.000949c  0.000973c  0.000675c  0.000685c  0.000537c  0.000569c  0.000677c  0.000759c 
Memory usage: 790.42 MiB
Date: Wed Aug  9 03:41:35 2023
