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

User:   aes38@compute-75
Date:   Wed Aug  9 02:27:55 2023
Arch:   x86_64
Pid:    233270
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/secondext
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 
 -0.750437  -0.736547   3.037227   3.085239   3.309329   3.474899   3.506256   3.713186   3.784009 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.050194  0.000476c   0.326778    0.42705   0.485051   0.417638   0.650338   0.433775   0.419897 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.751819  -0.736547   1.437408   1.620192   1.738491   1.795456   1.869163   1.919314   2.028091 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.024828   0.00047c   0.297134   0.292813   0.307197   0.420841   0.376192   0.335212   0.434522 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752356  -0.736547   0.678756   0.869033   0.920822   1.018836   1.076904   1.143901   1.732298 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.009806  0.000474c   0.217344   0.232035   0.343732   0.208621   0.310919   0.328339   0.287862 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752480  -0.736547   0.300463   0.369224   0.453517   0.524849   0.560573   0.683747   0.969887 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.00482  0.000476c   0.223636   0.152056   0.278735    0.24995   0.229743   0.218155   0.305635 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752508  -0.736548   0.109853   0.149685   0.246154   0.262558   0.295687   0.390481   0.516349 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002366  0.000465c   0.150915   0.131541   0.120106   0.136003   0.133416   0.177224   0.142269 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752517  -0.736548   0.029198   0.058328   0.117495   0.142875   0.172241   0.231173   0.314534 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.00139  0.000456c   0.075268   0.111489   0.067839   0.127665   0.090979     0.0871   0.193247 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548   0.002679   0.019865   0.060085   0.065918   0.109455   0.156785   0.190024 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000678c  0.000443c    0.05392   0.061652   0.052545   0.111191   0.047885   0.107472   0.107185 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.016080   0.005773   0.024947   0.026175   0.053880   0.072395   0.131984 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000522c  0.000418c   0.049914   0.029371   0.057276   0.039545   0.050439   0.085744   0.059943 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.039675   0.001524   0.005519   0.009059   0.017991   0.028747   0.086992 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000503c  0.000376c   0.055603   0.012421   0.042317   0.026579   0.053638   0.043897   0.058877 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.078111  -0.001172   0.000461   0.003007   0.005937   0.010576   0.040794 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000475c  0.000352c   0.057202   0.020541   0.008632   0.018109   0.031658   0.038929   0.047454 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.101375  -0.006051   0.000153   0.000919   0.001898   0.003147   0.013236 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000477c  0.000399c   0.033976   0.029678   0.003787   0.007463   0.012748   0.018414   0.036392 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.107693  -0.015558   0.000053   0.000283   0.000587   0.000848   0.003691 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000465c  0.000369c   0.015048   0.039911   0.001882   0.005225   0.007053    0.00987   0.023035 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109172  -0.034855   0.000016   0.000078   0.000197   0.000272   0.000977 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000447c  0.000373c   0.005774   0.051832   0.001168   0.003001   0.002991   0.004538   0.010703 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109481  -0.043383   0.000004   0.000014   0.000098   0.000120   0.000323 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000434c  0.000375c   0.003051   0.018115  0.000869c   0.001286   0.001918      0.002   0.006136 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109495  -0.045713  -0.000008   0.000003   0.000048   0.000070   0.000112 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000435c  0.000378c   0.002998   0.009223  0.000911c  0.000537c   0.001634   0.001797   0.002697 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109574  -0.046402  -0.000013   0.000001   0.000006   0.000039   0.000082 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000439c  0.000374c   0.001826   0.004781   0.001022  0.000848c   0.001166   0.001072  0.000776c 
Dimensionality of Krylov space: 122

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109596  -0.046614  -0.000026  -0.000007   0.000002   0.000028   0.000078 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000413c  0.000381c   0.001077    0.00323   0.00073c  0.000491c  0.000589c  0.000546c  0.000731c 
Dimensionality of Krylov space: 124

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109602  -0.046683  -0.000027  -0.000007   0.000002   0.000028   0.000076 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000412c  0.000381c  0.000407c   0.002082  0.000681c  0.000498c  0.000564c  0.000513c  0.000938c 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109602  -0.046704  -0.000027  -0.000007   0.000002   0.000028   0.000073 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
   0.0004c  0.000381c  0.000411c  0.000986c  0.000694c  0.000497c  0.000588c  0.000514c   0.001077 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109602  -0.046706  -0.000030  -0.000007   0.000002   0.000028   0.000059 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000399c  0.000374c  0.000438c  0.000865c   0.00084c  0.000533c  0.000594c  0.000522c   0.001168 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.752519  -0.736548  -0.109602  -0.046707  -0.000033  -0.000007   0.000002   0.000027   0.000040 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000399c   0.00036c   0.00043c  0.000832c  0.000805c  0.000504c  0.000513c  0.000817c  0.000914c 
Memory usage: 729.45 MiB
Date: Wed Aug  9 03:19:01 2023
