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

User:   aes38@compute-87
Date:   Wed Aug  9 02:30:04 2023
Arch:   x86_64
Pid:    323711
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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.011873   3.131964   3.334928   3.376785   3.552414   3.755405 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000437c   0.082621   0.440447   0.423003   0.571004   0.514591   0.415366 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.039670   1.643355   1.709223   1.756094   1.830208   1.946864 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000437c    0.06299   0.300351   0.355461   0.371936   0.338009   0.259589 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.046482   0.875317   0.933266   0.992342   1.019447   1.147126 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000452c   0.035882   0.349309   0.343266   0.254285   0.317907    0.26929 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.048842   0.397218   0.433946   0.509609   0.557227   0.628828 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000442c   0.028135   0.278993   0.243457   0.238045   0.233911   0.310448 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.050221   0.164407   0.203501   0.228658   0.297213   0.356539 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000444c   0.019351   0.154181   0.149218   0.132529   0.236818   0.146704 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.050900   0.057491   0.106390   0.117000   0.148906   0.239295 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000425c   0.012013   0.105709    0.08901   0.090855   0.132258   0.106918 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051390   0.022602   0.049838   0.067374   0.080438   0.180445 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000392c   0.006311   0.049867   0.089944    0.05867   0.089488   0.070755 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051587   0.008620   0.017153   0.028316   0.034309   0.131641 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000381c   0.003778   0.031152   0.040676   0.045836   0.066952   0.077049 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051659   0.003045   0.005796   0.008613   0.011488   0.090572 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000378c   0.002047   0.020546   0.037466   0.026997   0.045884   0.074071 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051685   0.000975   0.002161   0.002618   0.003546   0.054914 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000372c   0.001226   0.010456   0.020909   0.019005   0.018652   0.055963 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051695   0.000312   0.000682   0.000835   0.001060   0.022763 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000358c  0.000963c   0.006737   0.012429   0.006747   0.009078    0.05208 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051695   0.000105   0.000196   0.000258   0.000345   0.006642 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000367c  0.000923c   0.003255   0.005098   0.004504   0.005576   0.029536 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051695   0.000031   0.000056   0.000085   0.000098   0.001847 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000368c  0.000885c   0.001613   0.002297   0.002524   0.002708   0.011864 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051696   0.000010   0.000016   0.000027   0.000033   0.000633 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000369c  0.000843c   0.00096c   0.001151    0.00164   0.001694   0.007757 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051696   0.000004   0.000009   0.000010   0.000011   0.000220 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00037c  0.000822c  0.000689c  0.000957c  0.000964c  0.000997c   0.004892 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051696   0.000003   0.000009   0.000010   0.000011   0.000070 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00037c  0.000821c  0.000699c  0.000957c  0.000949c   0.001005   0.003001 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051696   0.000002   0.000005   0.000009   0.000010   0.000020 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000369c   0.00082c  0.000666c   0.00046c   0.00096c  0.000873c   0.001864 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051696  -0.000001   0.000004   0.000005   0.000009   0.000010 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00037c   0.00081c  0.000727c  0.000517c  0.000507c   0.001012  0.000875c 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.118270  -0.051696  -0.000001   0.000004   0.000005   0.000006   0.000010 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000372c  0.000794c  0.000726c  0.000627c  0.000582c  0.000509c  0.000869c 
Memory usage: 728.91 MiB
Date: Wed Aug  9 02:52:51 2023
