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

User:   aes38@compute-20
Date:   Wed Aug  9 01:21:09 2023
Arch:   x86_64
Pid:    209500
CWD:    /users/home/aes38/Rydberg/new/ammonia/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   2.706658   2.893796   3.017159   3.085446 

Residual maximum components:

         1          2          3          4          5 
 0.000415c   0.319528   0.429283   0.329933   0.462935 
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5 
  0.000001   1.399259   1.530557   1.591924   1.671648 

Residual maximum components:

         1          2          3          4          5 
 0.000411c   0.293116   0.389483   0.407547   0.270955 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.890175   0.962286   0.980761   1.155946 

Residual maximum components:

         1          2          3          4          5 
 0.000416c    0.30896   0.332246   0.235747   0.248923 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.458969   0.515797   0.610485   0.774832 

Residual maximum components:

         1          2          3          4          5 
 0.000422c   0.304513   0.171135   0.220596   0.235478 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.247751   0.312086   0.330252   0.463817 

Residual maximum components:

         1          2          3          4          5 
 0.000433c    0.14119   0.132261   0.145841   0.195673 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.130685   0.175456   0.193730   0.268866 

Residual maximum components:

         1          2          3          4          5 
 0.000436c   0.086329   0.118684   0.091328   0.094148 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.057281   0.098278   0.112581   0.170478 

Residual maximum components:

         1          2          3          4          5 
 0.000413c   0.063161   0.059783   0.081781   0.098361 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.021228   0.046710   0.053392   0.104625 

Residual maximum components:

         1          2          3          4          5 
 0.000393c   0.043413   0.061813   0.055448   0.079799 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.006979   0.014866   0.021513   0.053286 

Residual maximum components:

         1          2          3          4          5 
 0.000396c   0.034268   0.051569   0.045074   0.075707 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.002154   0.003210   0.005504   0.013981 

Residual maximum components:

         1          2          3          4          5 
 0.000399c   0.016759   0.025243   0.028691   0.052975 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000579   0.000982   0.001160   0.004459 

Residual maximum components:

         1          2          3          4          5 
 0.000398c   0.005674   0.009462    0.01266   0.020874 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000140   0.000233   0.000299   0.001356 

Residual maximum components:

         1          2          3          4          5 
 0.000384c   0.004024   0.008183   0.004888   0.012292 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000031   0.000060   0.000088   0.000339 

Residual maximum components:

         1          2          3          4          5 
  0.00038c   0.001732   0.002594   0.003481   0.007162 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000008   0.000017   0.000027   0.000088 

Residual maximum components:

         1          2          3          4          5 
 0.000364c  0.000811c  0.000946c   0.002606   0.002813 
Dimensionality of Krylov space: 59

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000008   0.000008   0.000016   0.000021 

Residual maximum components:

         1          2          3          4          5 
 0.000346c  0.000772c   0.001377   0.001064   0.001797 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000005   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5 
 0.000337c  0.000697c  0.000686c   0.001003  0.000784c 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000001   0.000002   0.000005   0.000008 

Residual maximum components:

         1          2          3          4          5 
 0.000337c  0.000461c  0.000704c  0.000645c  0.000859c 
Memory usage: 772.61 MiB
Date: Wed Aug  9 01:47:44 2023
