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

User:   aes38@compute-23
Date:   Wed Aug  9 01:21:05 2023
Arch:   x86_64
Pid:    204530
CWD:    /users/home/aes38/Rydberg/new/water/reallcao/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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.212848   2.954035   3.170356   3.281477   3.532694   3.609351   3.860358 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.097999   0.430002   0.489089   0.573699   0.455321   0.464552   0.656471 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.224756   1.608504   1.677742   1.763703   1.902119   1.996670   2.144219 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.041358   0.410011   0.356798   0.410454    0.26618   0.318405   0.322916 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.228747   0.722970   0.848864   1.117848   1.257635   1.324693   1.633958 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.028353   0.511755   0.423965   0.316153   0.305491   0.339936   0.211597 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.231146   0.287734   0.389787   0.561270   0.631706   0.756857   1.191307 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.018821   0.176355   0.345289   0.278211   0.211528   0.234231   0.267392 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232254   0.122640   0.177216   0.238836   0.303659   0.449163   0.782230 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.011949   0.125917    0.15942   0.159822   0.178709   0.150234   0.293022 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232726   0.027327   0.093389   0.116878   0.158787   0.248020   0.295959 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.007191    0.09516   0.073766   0.134354   0.100938   0.242092    0.11591 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232894  -0.013953   0.044873   0.056641   0.075692   0.125520   0.205553 

Residual maximum components:

         1          2          3          4          5          6          7 
    0.0037   0.069398   0.057389   0.051989    0.08557   0.137711   0.093163 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232937  -0.060559   0.016497   0.019098   0.049937   0.058570   0.157394 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.002114   0.072987   0.041687   0.058014   0.054228    0.04437   0.111207 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232961  -0.106192   0.006355   0.007269   0.025289   0.028486   0.064113 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001324   0.053539    0.02352   0.037548   0.042992   0.053433   0.045913 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232972  -0.122861   0.002201   0.002863   0.007826   0.019181   0.034351 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001262   0.030703   0.016864   0.024732   0.027747   0.028976   0.098594 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232974  -0.126432   0.000622   0.000972   0.002252   0.005437   0.018667 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00043c    0.01319   0.009675   0.011872   0.018079   0.030244   0.015321 
Dimensionality of Krylov space: 83

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127528   0.000178   0.000255   0.000553   0.000961   0.017084 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000225c   0.007096   0.004772   0.006067   0.007492   0.011369   0.012669 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127854   0.000045   0.000053   0.000152   0.000197   0.014647 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000192c   0.003441   0.002049   0.003055   0.004242   0.006476   0.019001 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127953   0.000007   0.000012   0.000033   0.000039   0.006535 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000255c   0.002491  0.000918c   0.001224   0.001971   0.003019   0.025111 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127979   0.000003   0.000004   0.000006   0.000009   0.001955 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000179c  0.000909c  0.000482c   0.00082c   0.001042   0.001013   0.012823 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127981   0.000001   0.000002   0.000003   0.000004   0.000455 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000163c  0.000666c  0.000493c  0.000714c  0.000616c    0.0008c   0.009121 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127981   0.000001   0.000002   0.000003   0.000004   0.000086 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000169c  0.000667c  0.000492c  0.000678c  0.000643c  0.000818c   0.004049 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127981   0.000001   0.000002   0.000003   0.000004   0.000019 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000169c  0.000676c  0.000619c  0.000718c  0.000732c  0.000752c   0.001666 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.232975  -0.127981  -0.000000   0.000002   0.000002   0.000003   0.000005 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00017c  0.000677c  0.000783c  0.000586c  0.000586c  0.000667c  0.000803c 
Memory usage: 706.02 MiB
Date: Wed Aug  9 01:58:03 2023
