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

User:   aes38@compute-24
Date:   Wed Aug  9 01:19:59 2023
Arch:   x86_64
Pid:    208467
CWD:    /users/home/aes38/Rydberg/new/water/reallcao/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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.012712   2.873965   3.259317   3.409457   3.671225   3.817964 

Residual maximum components:

         1          2          3          4          5          6 
   0.07753   0.418622   0.471882   0.532655   0.510785   0.697143 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.040215   1.752434   1.772442   1.883823   2.066782   2.408724 

Residual maximum components:

         1          2          3          4          5          6 
  0.054844   0.337472   0.391911   0.286753   0.304468   0.568853 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.046640   0.995440   1.165349   1.315288   1.330823   1.450275 

Residual maximum components:

         1          2          3          4          5          6 
  0.035089    0.31409   0.274146   0.375227   0.319992   0.363402 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.049056   0.508626   0.623379   0.779909   0.949449   1.086061 

Residual maximum components:

         1          2          3          4          5          6 
  0.026736   0.370253   0.523305   0.398126   0.205042   0.228996 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.050387   0.155265   0.359761   0.389591   0.565733   0.623000 

Residual maximum components:

         1          2          3          4          5          6 
  0.016997   0.134751   0.181761    0.29473   0.314973   0.334084 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.051092   0.048992   0.150343   0.185947   0.282207   0.407542 

Residual maximum components:

         1          2          3          4          5          6 
  0.008898   0.099324   0.189197   0.139173   0.153737   0.103765 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.051474   0.018730   0.076983   0.094257   0.151628   0.303780 

Residual maximum components:

         1          2          3          4          5          6 
   0.00414   0.055395   0.100191   0.092425    0.09915    0.18763 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.051617   0.005044   0.032271   0.056505   0.067785   0.134307 

Residual maximum components:

         1          2          3          4          5          6 
  0.002612   0.019205   0.060616    0.08203    0.07432   0.098984 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6 
 -0.051667   0.001760   0.016504   0.024909   0.031129   0.081283 

Residual maximum components:

         1          2          3          4          5          6 
  0.001765   0.012203    0.03072   0.050163   0.048619    0.06485 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5          6 
 -0.051685   0.000580   0.006121   0.007680   0.013465   0.044174 

Residual maximum components:

         1          2          3          4          5          6 
  0.001258   0.009958   0.021917   0.035389   0.050509   0.055647 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6 
 -0.051693   0.000174   0.001639   0.002378   0.004344   0.014764 

Residual maximum components:

         1          2          3          4          5          6 
  0.001038   0.004364   0.013525   0.016878   0.026032   0.050729 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6 
 -0.051697   0.000053   0.000430   0.000834   0.001559   0.004731 

Residual maximum components:

         1          2          3          4          5          6 
 0.000722c   0.002754   0.006363   0.011358   0.014711   0.021825 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6 
 -0.051698   0.000019   0.000116   0.000250   0.000383   0.001377 

Residual maximum components:

         1          2          3          4          5          6 
 0.000698c   0.001121   0.003698   0.006241    0.00682   0.010125 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6 
 -0.051698   0.000004   0.000031   0.000060   0.000088   0.000414 

Residual maximum components:

         1          2          3          4          5          6 
 0.000628c   0.001002    0.00266   0.003541   0.004213   0.007505 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6 
 -0.051698  -0.000003   0.000000   0.000004   0.000026   0.000118 

Residual maximum components:

         1          2          3          4          5          6 
 0.000594c   0.002501  0.000679c  0.000927c    0.00147   0.004628 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6 
 -0.051698  -0.000018   0.000000   0.000004   0.000011   0.000038 

Residual maximum components:

         1          2          3          4          5          6 
 0.000597c   0.001049  0.000349c   0.001124  0.000759c   0.001974 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6 
 -0.051699  -0.000026  -0.000004   0.000000   0.000008   0.000016 

Residual maximum components:

         1          2          3          4          5          6 
 0.000546c  0.000905c  0.000915c  0.000298c  0.000786c  0.000905c 
Memory usage: 704.62 MiB
Date: Wed Aug  9 01:30:53 2023
