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

User:   aes38@compute-87
Date:   Wed Aug  9 02:30:05 2023
Arch:   x86_64
Pid:    323709
CWD:    /users/home/aes38/Rydberg/new/water/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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.212746   3.139938   3.250340   3.336766   3.414351   3.577695   3.692905   3.804658 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000352c   0.098443   0.396333   0.369117   0.417953   0.533661   0.428155   0.429698   0.436198 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.224573   1.583911   1.705896   1.719443   1.816385   1.866678   1.923297   2.137348 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000352c   0.043074   0.373749   0.271735   0.360343   0.311213   0.396801   0.395448   0.391508 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.228546   0.822579   0.872802   0.890075   1.012018   1.041175   1.127173   1.406445 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000338c   0.029798   0.247965   0.314904   0.316643    0.31622   0.254949   0.342618   0.297138 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.231023   0.389081   0.416085   0.522763   0.564784   0.632767   0.819124   0.888935 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000329c   0.020353   0.180839   0.253843   0.311663    0.23809   0.148947    0.23441   0.345685 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232181   0.168475   0.181485   0.220969   0.235349   0.332166   0.423069   0.716520 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000321c   0.014518   0.137867   0.168416    0.21614   0.123829   0.223033   0.149187   0.226076 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232684   0.060253   0.074698   0.098316   0.139314   0.158537   0.231029   0.259058 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00033c    0.01196   0.094433   0.116912    0.06068   0.070511   0.071881   0.118958   0.127702 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232885   0.023685   0.032787   0.039211   0.080768   0.099775   0.138145   0.177043 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000338c   0.004684   0.054651   0.046669   0.052251   0.097583   0.088642   0.113208   0.043485 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232931   0.004474   0.010073   0.018090   0.031791   0.035112   0.066125   0.170793 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000331c   0.002101    0.03775    0.03729   0.037651   0.045585   0.068035   0.071542   0.017767 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232954  -0.006395  -0.004661   0.005321   0.009698   0.017280   0.023398   0.160141 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000328c   0.001759   0.040923   0.034774   0.021159   0.032145   0.037806   0.038583   0.103887 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232966  -0.027088  -0.019674   0.001555   0.003205   0.004023   0.012957   0.062749 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000338c    0.00117    0.05832   0.046479    0.01095   0.021666   0.027721   0.024329   0.058468 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232973  -0.094523  -0.055856   0.000435   0.000971   0.001173   0.007882   0.020964 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000325c    0.00117   0.058694   0.053977   0.006342   0.010099   0.012315   0.021667   0.044936 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232975  -0.126541  -0.086311   0.000124   0.000261   0.000343   0.003245   0.006027 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00029c  0.000398c   0.017522   0.028949   0.002864   0.004051   0.006331   0.015138    0.01652 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127488  -0.093724   0.000035   0.000081   0.000093   0.000471   0.001766 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000297c  0.000327c   0.012324   0.012701   0.001708   0.002815   0.003698   0.009726   0.018065 
Dimensionality of Krylov space: 111

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127758  -0.094996   0.000011   0.000022   0.000026   0.000107   0.000588 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000285c  0.000262c   0.008131   0.007194  0.000875c   0.001094   0.001249   0.004312   0.007716 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127907  -0.095330   0.000006   0.000008   0.000011   0.000030   0.000181 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000253c  0.000225c   0.004517   0.003413  0.000803c   0.00067c  0.000759c   0.001438   0.003146 
Dimensionality of Krylov space: 121

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127956  -0.095408   0.000005   0.000007   0.000011   0.000012   0.000058 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000247c  0.000244c   0.002245   0.001513  0.000589c  0.000601c   0.00078c   0.001348   0.001919 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127977  -0.095431   0.000004   0.000005   0.000007   0.000011   0.000019 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000241c  0.000251c   0.001458  0.000963c  0.000673c  0.000567c  0.000665c  0.000806c   0.001426 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127985  -0.095432   0.000003   0.000005   0.000005   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00024c  0.000235c  0.000901c   0.001005  0.000551c  0.000709c  0.000705c  0.000658c  0.000812c 
Dimensionality of Krylov space: 128

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.247410  -0.232976  -0.127985  -0.095437   0.000003   0.000004   0.000005   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000247c  0.000241c  0.000901c  0.000533c  0.000622c  0.000779c  0.000694c  0.000531c  0.000792c 
Memory usage: 730.72 MiB
Date: Wed Aug  9 02:56:07 2023
