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

User:   aes38@compute-8
Date:   Wed Aug  9 01:18:25 2023
Arch:   x86_64
Pid:    247730
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/thirdext
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 
 -0.657309   2.562894   2.761542   2.994260   3.074701   3.159227   3.197277 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.028423   0.326937   0.342037   0.328614   0.505278   0.434233   0.487949 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.660155   1.418020   1.545732   1.640204   1.716332   1.780855   2.140325 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.015038   0.404249    0.28199   0.297641   0.380811   0.323776   0.294996 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.660909   0.636584   0.861870   0.912242   1.114680   1.251965   1.807092 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.009507   0.229366   0.469507   0.248952   0.341045   0.220618   0.354354 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661078   0.258963   0.414484   0.494268   0.965920   1.060708   1.204190 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005378   0.126767    0.18617   0.165229   0.242175   0.248766   0.265899 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661143   0.095520   0.208086   0.300203   0.653266   0.705749   0.930192 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.002032   0.130594   0.114747    0.23398   0.198519   0.187155    0.12975 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661158   0.039430   0.101638   0.167476   0.388944   0.411375   0.481986 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001658   0.064719   0.089414   0.105884   0.183873   0.219655   0.251174 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661164   0.013267   0.040571   0.080466   0.193691   0.214292   0.321493 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000921c   0.044777   0.051489   0.083748   0.097183   0.099499   0.110564 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661165  -0.000672   0.005837   0.038576   0.129809   0.131681   0.259312 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000617c    0.03857   0.025048   0.065258   0.055988   0.073202   0.113434 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661165  -0.025317   0.001464   0.017224   0.067496   0.100929   0.139845 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000396c   0.045335   0.010587    0.03549   0.072722   0.063586   0.108537 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.046078   0.000349   0.009524   0.026196   0.038759   0.061152 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000342c   0.034794   0.007129   0.018948   0.049759   0.052671   0.049482 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.059111   0.000085   0.004287   0.006428   0.010384   0.024065 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000171c   0.024287   0.002524   0.021961    0.02969   0.034979   0.028847 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.064841   0.000012   0.000848   0.001255   0.004289   0.008847 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000161c   0.014727   0.002071   0.012815   0.015716   0.017156   0.024284 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.066105  -0.000086   0.000078   0.000343   0.001013   0.002178 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000129c   0.006996   0.004161   0.004069   0.004796   0.011824   0.013636 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.066521  -0.000369  -0.000039   0.000052   0.000157   0.000809 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000104c   0.005613    0.00465   0.003436   0.004085   0.003531   0.005484 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.066644  -0.000503  -0.000117  -0.000003   0.000099   0.000572 

Residual maximum components:

         1          2          3          4          5          6          7 
  9.9e-05c   0.002329   0.003521   0.001956   0.001626   0.001663   0.003021 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.066689  -0.000542  -0.000133  -0.000019   0.000084   0.000528 

Residual maximum components:

         1          2          3          4          5          6          7 
  9.7e-05c   0.001249   0.002064  0.000639c  0.000698c  0.000535c   0.001658 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.066700  -0.000551  -0.000133  -0.000019   0.000083   0.000520 

Residual maximum components:

         1          2          3          4          5          6          7 
  9.7e-05c    0.0008c    0.00127  0.000511c  0.000614c  0.000399c  0.000973c 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.661166  -0.066700  -0.000554  -0.000133  -0.000019   0.000083   0.000518 

Residual maximum components:

         1          2          3          4          5          6          7 
  9.5e-05c  0.000861c  0.000739c  0.000513c  0.000623c  0.000381c  0.000598c 
Memory usage: 772.55 MiB
Date: Wed Aug  9 02:01:41 2023
