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

User:   aes38@compute-23
Date:   Wed Aug  9 01:21:05 2023
Arch:   x86_64
Pid:    204501
CWD:    /users/home/aes38/Rydberg/new/water/reallcao/firstext
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 5 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 5

Eigenvalues:

         1          2          3          4          5 
  0.000001   3.148356   3.344019   3.410617   3.735158 

Residual maximum components:

         1          2          3          4          5 
 0.000457c   0.476876   0.529683   0.600946   0.849865 
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5 
  0.000001   1.707599   1.810638   1.941170   2.370150 

Residual maximum components:

         1          2          3          4          5 
 0.000462c   0.470657   0.305596   0.508338    0.51166 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.977774   1.087157   1.208773   2.010014 

Residual maximum components:

         1          2          3          4          5 
 0.000457c   0.564943   0.357594   0.297285   0.349855 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.469721   0.539783   0.990798   1.341803 

Residual maximum components:

         1          2          3          4          5 
 0.000443c   0.280731   0.303063    0.21729   0.298093 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.223148   0.228897   0.861635   1.170794 

Residual maximum components:

         1          2          3          4          5 
 0.000451c   0.148631   0.148864   0.167664   0.134486 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.105318   0.127099   0.413682   0.610766 

Residual maximum components:

         1          2          3          4          5 
  0.00048c   0.127791   0.084474   0.265947   0.285154 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.053650   0.070851   0.185402   0.231261 

Residual maximum components:

         1          2          3          4          5 
 0.000473c   0.085544   0.143952   0.095644   0.103709 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.021156   0.028019   0.147608   0.172311 

Residual maximum components:

         1          2          3          4          5 
 0.000471c    0.06098   0.057596   0.104035     0.0392 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.005870   0.008292   0.074065   0.167903 

Residual maximum components:

         1          2          3          4          5 
 0.000468c   0.030542   0.030971   0.104171   0.014877 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.001639   0.003146   0.031383   0.166985 

Residual maximum components:

         1          2          3          4          5 
 0.000464c   0.017893   0.019335   0.063568   0.011466 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000417   0.000956   0.009497   0.166494 

Residual maximum components:

         1          2          3          4          5 
 0.000469c   0.007842   0.012353   0.038082   0.007273 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000121   0.000255   0.002946   0.166345 

Residual maximum components:

         1          2          3          4          5 
 0.000478c   0.004422   0.006312   0.027766   0.003368 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000034   0.000070   0.000700   0.166257 

Residual maximum components:

         1          2          3          4          5 
 0.000474c   0.002662   0.003722   0.013627   0.004275 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000011   0.000016   0.000225   0.165988 

Residual maximum components:

         1          2          3          4          5 
 0.000484c    0.00134   0.001914   0.006808   0.008947 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000004   0.000070   0.137103 

Residual maximum components:

         1          2          3          4          5 
 0.000486c  0.000591c  0.000749c    0.00335   0.086263 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000004   0.000024   0.063588 

Residual maximum components:

         1          2          3          4          5 
 0.000464c  0.000594c  0.000694c   0.001751   0.069814 
Dimensionality of Krylov space: 65

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000004   0.000008   0.022366 

Residual maximum components:

         1          2          3          4          5 
 0.000463c  0.000564c   0.00067c  0.000863c   0.045198 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000004   0.000008   0.006928 

Residual maximum components:

         1          2          3          4          5 
 0.000445c  0.000565c  0.000655c  0.000863c   0.030194 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000004   0.000008   0.001622 

Residual maximum components:

         1          2          3          4          5 
 0.000435c  0.000559c  0.000663c  0.000729c   0.019217 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000004   0.000008   0.000286 

Residual maximum components:

         1          2          3          4          5 
 0.000447c  0.000565c  0.000661c  0.000786c   0.008299 
Dimensionality of Krylov space: 69

Eigenvalues:

         1          2          3          4          5 
  0.000000   0.000003   0.000004   0.000008   0.000090 

Residual maximum components:

         1          2          3          4          5 
  0.00047c  0.000563c  0.000584c  0.000758c   0.003265 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5 
  0.000000   0.000003   0.000004   0.000008   0.000030 

Residual maximum components:

         1          2          3          4          5 
  0.00047c  0.000573c  0.000605c  0.000759c   0.001504 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5 
  0.000000   0.000003   0.000004   0.000008   0.000012 

Residual maximum components:

         1          2          3          4          5 
 0.000475c  0.000574c  0.000605c  0.000698c   0.001198 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5 
  0.000000   0.000003   0.000004   0.000004   0.000008 

Residual maximum components:

         1          2          3          4          5 
 0.000474c  0.000705c  0.000583c  0.000629c  0.000704c 
Memory usage: 708.28 MiB
Date: Wed Aug  9 01:48:46 2023
