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

User:   aes38@compute-75
Date:   Wed Aug  9 02:27:54 2023
Arch:   x86_64
Pid:    233265
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 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 
 -0.887333  -0.829623   2.963156   3.083852   3.259992   3.321897   3.400220   3.479400   3.559194   3.738253   3.781250 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000492c   0.194772   0.431834   0.459725   0.498892   0.488707   0.412405   0.501508   0.697877   0.414722   0.386538 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.875114   1.407903   1.558690   1.687281   1.752694   1.818954   1.863687   1.971506   2.031614   2.339989 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000511c   0.048556   0.434329   0.307301   0.363549   0.313438   0.359958   0.277128   0.270907   0.569521   0.417827 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.879120   0.801012   0.811820   0.876859   0.999412   1.087747   1.208084   1.212591   1.345465   2.218398 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000481c   0.020007   0.193527   0.325407   0.242454   0.268663   0.219983   0.598674   0.263303   0.197189   0.301759 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.879800   0.315675   0.357033   0.431484   0.502574   0.534791   0.642667   0.705542   0.949643   1.355488 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000443c   0.010816   0.194293    0.37462    0.28437   0.347408   0.195038   0.320967   0.288204   0.251237   0.416981 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.879971   0.054642   0.116353   0.138800   0.186266   0.227148   0.309543   0.348189   0.485213   0.962041 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000359c   0.006026   0.154774   0.134525   0.150218   0.185093   0.137954   0.152836   0.238025   0.184756   0.253089 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880011  -0.042835   0.021101   0.053076   0.061962   0.105022   0.150415   0.167853   0.270948   0.540572 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000326c   0.003095   0.121968   0.078243   0.080977   0.093592   0.069518   0.115852   0.094959   0.111484   0.198839 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880022  -0.109088  -0.024716   0.008819   0.026114   0.048219   0.062082   0.088248   0.153296   0.305612 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000338c   0.001501   0.099371   0.054838   0.067533   0.049856   0.076328   0.053815   0.059055   0.085826   0.180334 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880025  -0.165092  -0.086484  -0.013574   0.004351   0.018615   0.024974   0.037020   0.057136   0.100400 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000324c  0.000425c   0.054931   0.077541   0.067907   0.033445   0.042403   0.060735   0.056815   0.086621   0.071827 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.209109  -0.135530  -0.082511  -0.016165   0.003858   0.007365   0.010833   0.026050   0.036586 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000316c  0.000381c   0.071481   0.028949   0.101358   0.041851   0.016562   0.027028   0.029329   0.042586   0.051935 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.234119  -0.183026  -0.139083  -0.047331   0.001406   0.002580   0.005490   0.009325   0.012314 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000317c   0.00032c   0.045587    0.08753   0.027971   0.081764   0.012073   0.014985   0.014022   0.027332   0.034758 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.241431  -0.233946  -0.140196  -0.087851   0.000426   0.001037   0.002523   0.003191   0.003980 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00034c  0.000279c   0.019995   0.038601   0.008839   0.043983   0.005872   0.008175   0.015809    0.01359   0.019401 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.250229  -0.240618  -0.140452  -0.102445   0.000111   0.000371   0.000807   0.001061   0.001760 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000361c  0.000251c   0.016598   0.010574   0.003348   0.029874    0.00312   0.004674    0.00816   0.009682   0.010335 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.252764  -0.241300  -0.140528  -0.106479   0.000033   0.000117   0.000255   0.000285   0.000888 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000355c  0.000229c   0.007531   0.005346   0.002037   0.009209      0.002   0.002846   0.004879   0.005815   0.007052 
Dimensionality of Krylov space: 135

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.253216  -0.241493  -0.140564  -0.107594   0.000010   0.000033   0.000069   0.000080   0.000400 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000327c  0.000204c   0.003356   0.002487   0.001245   0.004611   0.001099   0.001595   0.003194   0.002568   0.004923 
Dimensionality of Krylov space: 144

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.253297  -0.241560  -0.140580  -0.107848   0.000002   0.000009   0.000019   0.000031   0.000147 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000318c  0.000193c   0.002141   0.001335  0.000781c    0.00275    0.0005c  0.000994c   0.001379   0.001112    0.00345 
Dimensionality of Krylov space: 150

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.253329  -0.241576  -0.140582  -0.107920   0.000000   0.000006   0.000008   0.000018   0.000049 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000316c  0.000202c   0.001617  0.000882c  0.000628c   0.001297  0.000647c  0.000797c  0.000554c  0.000665c   0.001979 
Dimensionality of Krylov space: 153

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.253345  -0.241576  -0.140582  -0.107938   0.000000   0.000005   0.000007   0.000012   0.000020 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000322c  0.000196c    0.00103  0.000715c  0.000534c  0.000837c  0.000604c   0.001011  0.000547c  0.000809c  0.000709c 
Dimensionality of Krylov space: 155

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.887333  -0.880026  -0.253351  -0.241576  -0.140582  -0.107938  -0.000001   0.000000   0.000007   0.000012   0.000020 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000322c  0.000192c  0.000449c   0.00062c  0.000551c  0.000828c  0.000458c  0.000573c  0.000509c  0.000863c  0.000623c 
Memory usage: 729.54 MiB
Date: Wed Aug  9 03:25:30 2023
