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

User:   aes38@compute-61
Date:   Wed Aug  9 02:28:07 2023
Arch:   x86_64
Pid:    287648
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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 
 -0.625998  -0.619451   2.837907   2.868076   2.907757   3.020845   3.077501   3.127004   3.181394   3.247625   3.390399 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.032422  0.000466c   0.270132   0.360735   0.318603   0.328291   0.341899   0.322485   0.337692   0.334132   0.352419 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.627982  -0.619451   1.550506   1.596274   1.667717   1.706833   1.768763   1.773634   1.828904   1.851544   2.180587 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.015356  0.000485c    0.19957   0.250595   0.168023    0.24787   0.219014   0.292271   0.263389    0.29782   0.457383 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628585  -0.619451   0.892738   0.929209   0.992427   1.025406   1.064472   1.146813   1.209544   1.226588   1.341386 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
   0.00704  0.000494c   0.222628   0.213604   0.202544    0.22632   0.343787    0.16366   0.183173   0.204788    0.23001 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628723  -0.619451   0.419782   0.480810   0.501759   0.540550   0.575123   0.697101   0.727614   0.796544   0.885455 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.003587  0.000504c   0.252861   0.257326   0.370377   0.225273    0.25146   0.184918   0.242933   0.187736   0.219102 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628758  -0.619451   0.082578   0.206921   0.227681   0.268556   0.378727   0.420953   0.459510   0.514814   0.549725 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.002245  0.000479c   0.210928   0.111448   0.138048   0.108842   0.260703   0.169687   0.153433   0.155669   0.194654 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628770  -0.619451  -0.064826   0.084934   0.089754   0.111047   0.127373   0.191282   0.259670   0.316622   0.334205 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.001583  0.000425c   0.161151   0.111623   0.074331   0.114321   0.104503     0.1104   0.130195   0.101155    0.18684 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628775  -0.619451  -0.166290   0.032435   0.034363   0.040445   0.048430   0.090743   0.115107   0.145669   0.180678 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.001071  0.000365c   0.130482   0.068841   0.046038   0.033837   0.075636   0.062643    0.10446   0.079452   0.168135 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.272225  -0.003595   0.005905   0.015552   0.021737   0.042783   0.044949   0.055638   0.092520 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000391c  0.000339c   0.079251   0.079283   0.034196   0.036607   0.048251   0.034337   0.074296   0.058208   0.106687 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.338223  -0.034037  -0.002920   0.003434   0.007730   0.015296   0.021426   0.029338   0.043201 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000289c  0.000341c   0.057048     0.1081   0.020172   0.025469   0.022963   0.058438   0.041273   0.068505   0.022026 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.362309  -0.139394  -0.007653  -0.002091   0.001632   0.003100   0.006712   0.008818   0.031161 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000275c  0.000344c   0.031365   0.148673   0.020117    0.01593   0.019016   0.019632   0.023959   0.029411   0.038358 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.370483  -0.330334  -0.025537  -0.004653  -0.000760   0.000837   0.001800   0.002915   0.008450 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000254c  0.000346c   0.023351   0.066303   0.040059   0.008545   0.009819   0.012141   0.012817   0.016748   0.017029 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.371926  -0.355718  -0.045638  -0.005305  -0.002917   0.000275   0.000503   0.000905   0.002515 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000234c  0.000349c   0.013876   0.021827   0.025667   0.006116   0.020522   0.006511   0.005313    0.00887   0.012116 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.372321  -0.360328  -0.052194  -0.027259  -0.005445   0.000085   0.000141   0.000255   0.000863 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000218c  0.000344c   0.006771   0.012087   0.010136   0.039126   0.004001   0.003038   0.002486   0.003657   0.005748 
Dimensionality of Krylov space: 135

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.372468  -0.361464  -0.054562  -0.044650  -0.005566   0.000027   0.000043   0.000079   0.000281 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000209c  0.000342c   0.002567   0.005578   0.009494   0.022289   0.002301    0.00146   0.001575   0.002315   0.002882 
Dimensionality of Krylov space: 144

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628778  -0.619451  -0.372499  -0.361733  -0.055719  -0.047721  -0.005609   0.000008   0.000013   0.000025   0.000092 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000206c  0.000344c   0.001508   0.003771   0.007534   0.007737   0.001493  0.000565c  0.000855c   0.001269   0.002107 
Dimensionality of Krylov space: 151

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628779  -0.619451  -0.372510  -0.361798  -0.056192  -0.048357  -0.005626   0.000007   0.000008   0.000012   0.000027 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000203c  0.000344c  0.000738c   0.001735   0.005605   0.004822  0.000813c   0.00062c  0.000785c  0.000666c    0.00143 
Dimensionality of Krylov space: 155

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628779  -0.619451  -0.372510  -0.361815  -0.056435  -0.048520  -0.005628   0.000007   0.000007   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000204c  0.000349c  0.000664c  0.000786c   0.003815   0.002004  0.000746c  0.000734c  0.000449c  0.000684c  0.000717c 
Dimensionality of Krylov space: 157

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628779  -0.619451  -0.372510  -0.361815  -0.056554  -0.048550  -0.005628   0.000006   0.000007   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000202c  0.000349c  0.000661c  0.000801c   0.002354   0.001176  0.000743c  0.000567c  0.000584c  0.000857c   0.00064c 
Dimensionality of Krylov space: 159

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628779  -0.619451  -0.372510  -0.361815  -0.056609  -0.048569  -0.005628   0.000006   0.000006   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
   0.0002c  0.000347c  0.000652c  0.000781c   0.001666  0.000886c  0.000809c  0.000659c  0.000636c  0.000837c  0.000767c 
Dimensionality of Krylov space: 160

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628779  -0.619451  -0.372510  -0.361815  -0.056635  -0.048570  -0.005628   0.000006   0.000006   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
   0.0002c  0.000347c  0.000654c  0.000792c   0.001076  0.000934c  0.000829c  0.000641c  0.000491c  0.000843c  0.000679c 
Dimensionality of Krylov space: 161

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.628779  -0.619451  -0.372510  -0.361815  -0.056645  -0.048570  -0.005628   0.000006   0.000006   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000199c  0.000347c  0.000651c  0.000787c   0.00093c  0.000823c  0.000827c   0.00064c  0.000534c  0.000831c  0.000629c 
Memory usage: 769.68 MiB
Date: Wed Aug  9 03:39:56 2023
