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

User:   aes38@compute-51
Date:   Wed Aug  9 02:27:59 2023
Arch:   x86_64
Pid:    409252
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.513501  -0.512580   2.686512   2.732678   2.905898   3.095649   3.149271 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.040339  0.000523c    0.35009   0.288504   0.434086   0.373987    0.30495 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.519060  -0.512580   1.399959   1.456549   1.491108   1.614093   1.733717 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.020303  0.000409c   0.165251   0.286635   0.261551   0.341328   0.250693 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520120  -0.512580   0.818230   0.874497   0.956614   0.980909   1.130328 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.011718  0.000381c   0.247951   0.268217   0.317834   0.246078   0.226643 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520413  -0.512580   0.371387   0.426770   0.492520   0.568785   0.594501 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005023  0.000387c    0.17761   0.196912   0.248527   0.292357   0.189537 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520478  -0.512580   0.168405   0.206381   0.298593   0.316328   0.332294 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.00185  0.000379c   0.090661   0.152257   0.086527   0.121204    0.17443 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520494  -0.512580   0.074077   0.105512   0.168106   0.189091   0.235973 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001127  0.000372c   0.058815   0.115895   0.074624   0.075253   0.120591 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520496  -0.512580   0.036164   0.054232   0.097453   0.117968   0.144128 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00076c  0.000374c   0.041598   0.073067   0.063071   0.065301   0.066907 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520496  -0.512580   0.012212   0.018080   0.041653   0.046722   0.079460 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000756c   0.00038c   0.022901   0.035273   0.048299   0.040381   0.059404 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.003428   0.004294   0.011991   0.016090   0.035479 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00075c  0.000377c    0.01485   0.019821   0.030881   0.042755   0.040979 
Dimensionality of Krylov space: 58

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000868   0.000991   0.002576   0.005794   0.012515 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000712c   0.00037c   0.011235    0.01042   0.016742   0.028484   0.037618 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000247   0.000286   0.000638   0.001908   0.003428 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000707c  0.000373c   0.004887   0.006068   0.007885   0.019443    0.02365 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000061   0.000088   0.000169   0.000434   0.000814 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000725c  0.000371c   0.002764   0.003587    0.00472   0.007034   0.008721 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000015   0.000023   0.000043   0.000109   0.000243 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000683c  0.000378c   0.001467   0.001427   0.002213   0.002645   0.003896 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000004   0.000007   0.000013   0.000031   0.000071 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000672c  0.000386c  0.000546c  0.000798c  0.000888c   0.001268   0.002267 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000004   0.000007   0.000010   0.000013   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000668c  0.000387c  0.000516c   0.00079c  0.000746c  0.000858c   0.001196 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.520497  -0.512580   0.000004   0.000004   0.000007   0.000010   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000677c   0.00039c  0.000493c  0.000524c  0.000785c  0.000717c  0.000868c 
Memory usage: 777.16 MiB
Date: Wed Aug  9 03:05:14 2023
