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

User:   aes38@compute-87
Date:   Wed Aug  9 02:30:03 2023
Arch:   x86_64
Pid:    323710
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/thirdext
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 
 -0.266728  -0.217643   3.111138   3.192531   3.313407   3.347442   3.520068   3.545821   3.834181 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000411c   0.075686   0.446857    0.38771   0.505708    0.47096   0.553493   0.536204   0.416032 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266728  -0.234953   1.585689   1.665211   1.725229   1.782675   1.877342   1.922423   2.099823 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000409c   0.038649   0.304572     0.3006    0.29682   0.494608   0.416137   0.348978   0.457957 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266728  -0.239354   0.774080   0.848888   0.914723   0.920380   1.084888   1.158841   1.607858 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000402c   0.028667   0.213425   0.179296   0.305301   0.300096   0.310372   0.387135     0.3159 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.241226   0.293016   0.409004   0.418672   0.451208   0.609342   0.662666   0.860648 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000386c   0.019585   0.159289   0.217528    0.21461   0.292949   0.396058   0.362764   0.364757 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.242370   0.099144   0.167726   0.184482   0.210985   0.260963   0.294626   0.371987 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000381c   0.011149   0.078174   0.104824   0.115359    0.19709   0.185035   0.151889   0.121067 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.242884   0.019467   0.054045   0.081238   0.085446   0.101338   0.150734   0.189819 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000384c   0.007324   0.066688   0.088051    0.07976   0.093068   0.095866   0.093381   0.087437 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243114  -0.013935   0.012112   0.038900   0.044141   0.059570   0.076099   0.106504 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000395c   0.005141   0.067309   0.041333   0.056613   0.046259   0.098724   0.062976   0.087288 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243262  -0.049668  -0.005897   0.015080   0.019990   0.024231   0.047901   0.064678 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000405c   0.001921   0.073611   0.046278   0.044611   0.034555   0.045096   0.026162   0.086465 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243277  -0.115786  -0.028441   0.005729   0.007934   0.010330   0.031978   0.042399 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000407c   0.001332   0.091549   0.063671   0.019445   0.032881   0.024537   0.060773   0.027421 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243283  -0.158173  -0.076685   0.002054   0.003392   0.005844   0.013187   0.020444 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000388c  0.000781c   0.042468   0.072159   0.013575   0.021219   0.017583   0.037977   0.049648 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243284  -0.164107  -0.112683   0.000669   0.000914   0.002236   0.003767   0.005645 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000399c  0.000836c   0.011967   0.037076   0.009145   0.013167   0.013924   0.014299   0.022809 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243284  -0.165101  -0.122718   0.000215   0.000268   0.000670   0.001713   0.002226 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000414c  0.000677c   0.006755   0.014158   0.004364   0.004471   0.006009   0.012117   0.014708 
Dimensionality of Krylov space: 102

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243284  -0.165369  -0.124735   0.000060   0.000076   0.000275   0.000638   0.000824 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000417c  0.000683c   0.004165   0.007507   0.002125   0.002925   0.004349   0.008468   0.006296 
Dimensionality of Krylov space: 109

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243285  -0.165466  -0.125264   0.000014   0.000024   0.000113   0.000197   0.000279 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000447c  0.000706c   0.002347   0.002926   0.001132   0.001374   0.002987   0.003206   0.004601 
Dimensionality of Krylov space: 116

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243285  -0.165497  -0.125386  -0.000000   0.000010   0.000034   0.000049   0.000119 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000435c  0.000687c   0.001545   0.002003   0.001462  0.000723c   0.002097     0.0027     0.0021 
Dimensionality of Krylov space: 122

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243285  -0.165509  -0.125397  -0.000015   0.000002   0.000010   0.000014   0.000091 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000431c  0.000638c  0.000878c   0.001637   0.001102  0.000792c  0.000655c   0.001312   0.001171 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243285  -0.165509  -0.125422  -0.000026  -0.000002   0.000007   0.000010   0.000085 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000405c  0.000634c  0.000873c  0.000953c   0.001154  0.000528c   0.00052c   0.00054c  0.000566c 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.266729  -0.243285  -0.165509  -0.125422  -0.000030  -0.000002   0.000006   0.000010   0.000085 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.0004c  0.000634c  0.000875c   0.00095c  0.000752c  0.000452c  0.000413c  0.000536c  0.000307c 
Memory usage: 731.62 MiB
Date: Wed Aug  9 02:56:10 2023
