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

User:   aes38@compute-86
Date:   Wed Aug  9 02:31:01 2023
Arch:   x86_64
Pid:    250591
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/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 
 -0.313479  -0.307463   2.898854   2.968960   3.077905   3.118644   3.145957 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.050628   0.00045c   0.307588   0.265152   0.271392   0.394812   0.365056 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.317395  -0.307463   1.532694   1.758777   1.811035   2.399074   2.761118 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.024335  0.000455c   0.212289    0.23179   0.254061   0.412962   0.158937 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318445  -0.307463   0.779336   1.083024   1.233670   1.399922   1.521136 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.017646  0.000463c   0.198762   0.331474   0.237909   0.194245   0.496455 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318699  -0.307463   0.388299   0.661578   0.978516   1.023374   1.086265 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.009198   0.00046c   0.208326   0.377956   0.183645   0.155113   0.158848 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318789  -0.307463   0.196123   0.278904   0.498020   0.632878   0.731706 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003324  0.000464c   0.139703    0.12677   0.201895   0.232014   0.192646 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318815  -0.307463   0.091970   0.146559   0.267234   0.336089   0.400453 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.002021   0.00046c   0.071703   0.074877   0.150576   0.161144    0.14914 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318822  -0.307463   0.041294   0.072813   0.129108   0.176119   0.274991 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000791c  0.000471c   0.044298   0.071401   0.132501   0.119928    0.09962 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318822  -0.307464   0.018304   0.043432   0.050447   0.073619   0.185855 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000692c  0.000482c   0.036662   0.068902   0.041153   0.063894   0.155396 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318822  -0.307464   0.007117   0.017863   0.023127   0.035283   0.120889 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000655c  0.000495c    0.02456   0.032415   0.053057   0.055455   0.078777 
Dimensionality of Krylov space: 58

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318822  -0.307464   0.002509   0.007457   0.009298   0.016467   0.073927 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.0006c  0.000503c    0.01494   0.024707   0.036643   0.053444    0.04992 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000877   0.002629   0.003368   0.005631   0.038447 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000599c  0.000492c   0.008699   0.016401   0.021486   0.044709    0.05993 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000278   0.000902   0.001135   0.001740   0.012009 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000572c  0.000482c   0.005217   0.009895   0.013399    0.02657   0.031088 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000072   0.000253   0.000337   0.000533   0.004128 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000646c   0.00047c   0.003642   0.003585   0.005813   0.009573   0.021013 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000022   0.000068   0.000100   0.000160   0.001737 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000576c  0.000453c    0.00205   0.001993   0.003705   0.003749   0.015388 
Dimensionality of Krylov space: 83

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000007   0.000023   0.000028   0.000061   0.000622 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000579c  0.000448c   0.001072   0.001468   0.001663   0.001717   0.007452 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000002   0.000008   0.000009   0.000020   0.000159 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000588c  0.000453c  0.000489c  0.000782c  0.000947c   0.001013   0.004528 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000002   0.000006   0.000008   0.000009   0.000047 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000587c  0.000452c  0.000501c   0.00074c  0.000959c   0.001008   0.001598 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.318823  -0.307464   0.000002   0.000003   0.000006   0.000008   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000585c  0.000449c  0.000472c  0.000434c  0.000755c  0.000947c  0.000945c 
Memory usage: 773.15 MiB
Date: Wed Aug  9 03:11:40 2023
