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

User:   aes38@compute-87
Date:   Wed Aug  9 02:30:05 2023
Arch:   x86_64
Pid:    323712
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/fifthext
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 
 -0.137505  -0.104937   3.072658   3.336836   3.383230   3.579110   3.760036 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.13689  0.000299c   0.465557   0.552382   0.506042     0.3739   0.448253 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.154731  -0.104937   1.585860   1.866167   1.974798   2.041729   2.333141 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.02988  0.000354c   0.363845   0.382898   0.407973    0.28816   0.544366 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.158688  -0.104937   0.886224   1.119331   1.141999   1.299976   1.672269 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.01482  0.000359c   0.420602   0.287636   0.337211   0.309765   0.302526 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159384  -0.104937   0.436034   0.666365   0.902229   0.919021   1.006988 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.013137  0.000367c    0.36766   0.285763   0.217214    0.36891   0.146509 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159670  -0.104937   0.205073   0.358282   0.454349   0.538778   0.916414 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005349  0.000358c   0.150632   0.175184   0.324766   0.428147   0.124128 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159738  -0.104937   0.075103   0.156726   0.175762   0.208291   0.552463 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003797  0.000382c   0.098509   0.165394   0.113031   0.108696   0.324738 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159758  -0.104937   0.032355   0.059406   0.087858   0.128615   0.319225 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.002234  0.000373c   0.062114    0.06287   0.078055   0.090247   0.217819 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159766  -0.104937   0.012182   0.024233   0.040364   0.071615   0.200415 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001521  0.000356c   0.040289   0.065325   0.089951   0.052945   0.070923 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159771  -0.104937   0.003857   0.008016   0.013379   0.033722   0.124351 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001015  0.000346c    0.02708    0.04486   0.049334   0.059331   0.156223 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159772  -0.104937   0.001265   0.002514   0.005062   0.012534   0.070765 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000754c  0.000336c    0.01428   0.017363   0.033556   0.037583   0.057013 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159772  -0.104937   0.000392   0.000819   0.001632   0.004206   0.028415 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000704c  0.000308c   0.005396   0.010879   0.020629   0.018382   0.070268 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159772  -0.104937   0.000128   0.000274   0.000475   0.001268   0.008779 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000698c  0.000281c   0.003283   0.007547   0.009208   0.012122   0.031733 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159772  -0.104937   0.000033   0.000076   0.000153   0.000424   0.002540 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000713c  0.000289c   0.002044   0.003774   0.004592    0.00644   0.022787 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159773  -0.104937   0.000009   0.000024   0.000050   0.000124   0.000786 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000701c  0.000308c    0.00107   0.001687    0.00261   0.002726    0.00801 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159773  -0.104937   0.000003   0.000007   0.000015   0.000037   0.000233 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000737c  0.000299c  0.000608c  0.000712c  0.000979c   0.001387   0.005686 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159773  -0.104937   0.000003   0.000007   0.000011   0.000015   0.000067 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000715c  0.000299c   0.00064c  0.000778c  0.000919c  0.000961c   0.002677 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159773  -0.104937   0.000003   0.000007   0.000011   0.000015   0.000020 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000716c  0.000292c  0.000589c   0.00079c  0.000895c   0.001101   0.001355 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.159773  -0.104937   0.000003   0.000004   0.000005   0.000007   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00069c  0.000311c  0.000588c  0.000568c  0.000726c  0.000715c  0.000909c 
Memory usage: 729.00 MiB
Date: Wed Aug  9 02:52:51 2023
