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

User:   aes38@compute-8
Date:   Wed Aug  9 01:18:25 2023
Arch:   x86_64
Pid:    247733
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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.664817   2.439425   2.759820   2.850958   3.014099   3.052527   3.332363 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.026825   0.383168   0.327449    0.37494   0.351497   0.441428   0.413816 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.667546   1.322680   1.467585   1.550662   1.647022   1.696543   1.814551 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.014245   0.356926   0.274363   0.386102   0.259387   0.186098    0.35883 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668243   0.779984   0.950755   1.010531   1.091124   1.157017   1.231232 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.00905    0.39713   0.225337   0.300189   0.275367   0.295388   0.349912 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668391   0.320865   0.479713   0.522184   0.742794   0.820432   0.909624 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005463    0.23915   0.153193   0.332626   0.188871   0.179129   0.217077 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668450   0.155230   0.215931   0.256488   0.428239   0.469882   0.591186 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.002197   0.171562   0.186787    0.13298   0.255696   0.166947   0.249665 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668464   0.059304   0.087212   0.158242   0.192334   0.220882   0.268008 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001324   0.104334    0.06676   0.059077   0.086974   0.166576   0.115071 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668470  -0.002130   0.038396   0.093549   0.108831   0.132287   0.143065 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000755c   0.051425   0.074008   0.133223   0.085306    0.07787   0.103929 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668471  -0.025873   0.012537   0.025606   0.056694   0.075746   0.092968 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000447c   0.052525   0.045515   0.045458   0.041268   0.125456   0.054434 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.055870  -0.000979   0.006642   0.019925   0.033180   0.046675 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000262c   0.049867   0.040642   0.024508   0.051697   0.057735   0.048796 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.069894  -0.011306   0.001520   0.005010   0.009039   0.016190 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000243c   0.025032   0.031053   0.016448   0.022196   0.036182   0.039747 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.075343  -0.015904   0.000359   0.001263   0.002393   0.002957 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000189c   0.017192   0.011677   0.006481   0.008429   0.014576   0.020928 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.077561  -0.017413   0.000085   0.000263   0.000468   0.000556 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000206c   0.010934   0.010228   0.003203   0.005117   0.007324   0.007173 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.078301  -0.018097   0.000019   0.000065   0.000099   0.000134 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000202c    0.00657   0.006545   0.001387   0.002311   0.002989   0.004059 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.078528  -0.018376   0.000004   0.000016   0.000024   0.000032 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000242c    0.00356   0.003464  0.000689c   0.001429   0.001542   0.002325 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.078600  -0.018470   0.000003   0.000003   0.000006   0.000008 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000163c   0.002194   0.002544    0.0006c  0.000582c   0.00066c   0.001025 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.078620  -0.018509   0.000002   0.000002   0.000003   0.000005 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000186c  0.000839c   0.001387  0.000384c  0.000535c  0.000541c  0.000638c 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.668472  -0.078621  -0.018522   0.000002   0.000002   0.000003   0.000005 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000162c  0.000785c  0.000726c  0.000369c  0.000528c  0.000541c  0.000612c 
Memory usage: 772.32 MiB
Date: Wed Aug  9 01:59:45 2023
