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

User:   aes38@compute-20
Date:   Wed Aug  9 01:21:08 2023
Arch:   x86_64
Pid:    209521
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.060802   2.614893   2.800217   3.000611   3.144633   3.359232 

Residual maximum components:

         1          2          3          4          5          6 
  0.051791   0.430087   0.397833   0.424123    0.40129    0.48035 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.076392   1.534792   1.569073   1.661212   1.806751   1.846747 

Residual maximum components:

         1          2          3          4          5          6 
   0.02177   0.305932    0.21672   0.288525   0.377605   0.317669 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.079881   0.752891   0.792924   0.925180   1.159644   1.351410 

Residual maximum components:

         1          2          3          4          5          6 
  0.013455   0.453167    0.30428   0.399645   0.319019   0.270344 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.081085   0.311366   0.463222   0.579662   0.928370   0.954691 

Residual maximum components:

         1          2          3          4          5          6 
  0.010046   0.129143    0.31107   0.117231    0.32068   0.435113 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.081694   0.117878   0.222624   0.237690   0.624803   0.698902 

Residual maximum components:

         1          2          3          4          5          6 
  0.007729   0.109134   0.120414   0.146126   0.287931   0.180736 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.082064   0.042743   0.133018   0.140683   0.319983   0.532893 

Residual maximum components:

         1          2          3          4          5          6 
  0.007362   0.062887   0.080529   0.103351   0.132964   0.161666 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.082286   0.013945   0.071608   0.089817   0.168680   0.267831 

Residual maximum components:

         1          2          3          4          5          6 
  0.004534   0.046123   0.072209   0.092957   0.075454   0.113972 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.082332  -0.011236   0.027537   0.039106   0.064191   0.123495 

Residual maximum components:

         1          2          3          4          5          6 
  0.002138   0.045665   0.052985    0.05127   0.143827   0.055651 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6 
 -0.082349  -0.017436   0.007311   0.012652   0.017112   0.080953 

Residual maximum components:

         1          2          3          4          5          6 
  0.00092c    0.02164   0.038802   0.055367   0.037359    0.10054 
Dimensionality of Krylov space: 59

Eigenvalues:

         1          2          3          4          5          6 
 -0.082351  -0.019162   0.001538   0.003626   0.005630   0.032253 

Residual maximum components:

         1          2          3          4          5          6 
 0.000936c   0.007911   0.014704   0.013485   0.021028    0.03789 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6 
 -0.082351  -0.019692   0.000335   0.001002   0.001536   0.013377 

Residual maximum components:

         1          2          3          4          5          6 
 0.000927c   0.005529   0.005141   0.009433   0.010256   0.024389 
Dimensionality of Krylov space: 69

Eigenvalues:

         1          2          3          4          5          6 
 -0.082352  -0.019843   0.000089   0.000282   0.000329   0.004667 

Residual maximum components:

         1          2          3          4          5          6 
 0.000886c   0.002703   0.002884    0.00425   0.005734   0.019825 
Dimensionality of Krylov space: 74

Eigenvalues:

         1          2          3          4          5          6 
 -0.082352  -0.019896   0.000027   0.000062   0.000090   0.001382 

Residual maximum components:

         1          2          3          4          5          6 
 0.000872c   0.001415   0.001504   0.002429   0.002917   0.009513 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6 
 -0.082353  -0.019913   0.000008   0.000014   0.000025   0.000306 

Residual maximum components:

         1          2          3          4          5          6 
  0.00086c  0.000904c  0.000801c   0.001505   0.001658   0.005146 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6 
 -0.082353  -0.019917   0.000004   0.000006   0.000008   0.000065 

Residual maximum components:

         1          2          3          4          5          6 
 0.000853c   0.00086c  0.000819c  0.000835c  0.000666c    0.00205 
Dimensionality of Krylov space: 83

Eigenvalues:

         1          2          3          4          5          6 
 -0.082353  -0.019918   0.000003   0.000006   0.000008   0.000014 

Residual maximum components:

         1          2          3          4          5          6 
 0.000836c  0.000749c  0.000936c   0.00084c  0.000851c   0.001236 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6 
 -0.082353  -0.019918   0.000003   0.000004   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6 
 0.000842c   0.00098c  0.000531c  0.000977c   0.00082c  0.000854c 
Memory usage: 772.72 MiB
Date: Wed Aug  9 01:54:36 2023
