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

User:   aes38@compute-61
Date:   Wed Aug  9 02:28:16 2023
Arch:   x86_64
Pid:    287685
CWD:    /users/home/aes38/Rydberg/new/ethylene/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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.577640  -0.569150   2.464057   2.556619   2.614173   2.617887   2.667678   2.741858   2.807227 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.018315  0.000405c   0.184572   0.210884   0.223613   0.190805   0.196652   0.266383   0.181218 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.578701  -0.569150   1.387815   1.441392   1.464305   1.509569   1.605002   1.652233   1.869733 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.010392  0.000394c   0.162389   0.190759   0.156061   0.247919   0.217553   0.201567   0.374774 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.578983  -0.569150   0.837988   0.910416   0.993705   1.059049   1.136848   1.183360   1.310888 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.004537  0.000399c   0.213316   0.166851   0.275732    0.14695   0.156998   0.289618   0.209148 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579037  -0.569150   0.461997   0.477229   0.660457   0.675444   0.808565   0.816026   1.064619 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002263    0.0004c   0.276403   0.187765   0.235832   0.219356   0.110926   0.201994   0.139936 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579050  -0.569150   0.236717   0.292774   0.329224   0.358664   0.526803   0.616831   0.669103 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001527  0.000399c   0.166331   0.184568   0.121931    0.08327   0.081228   0.212636    0.17432 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579054  -0.569150   0.127507   0.157187   0.192621   0.200068   0.230186   0.326917   0.434157 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000892c  0.000407c   0.071968   0.109562   0.050657   0.084214   0.127619   0.164319   0.206061 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579056  -0.569150   0.052548   0.073402   0.097017   0.106291   0.160662   0.175492   0.267641 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000398c   0.00041c   0.065163   0.073154   0.089844   0.099686   0.086816   0.047865   0.122904 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150   0.013924   0.025426   0.037238   0.047388   0.082014   0.129899   0.172055 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000206c  0.000392c   0.036866   0.051382   0.063273   0.064564   0.070764   0.019117   0.093315 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.000777   0.001338   0.013245   0.022180   0.037978   0.119395   0.127761 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000194c  0.000392c   0.030942   0.027147   0.030948   0.032058    0.04717   0.058972   0.015608 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.016230  -0.007193   0.003769   0.006911   0.015966   0.084214   0.126868 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000137c  0.000375c   0.052652   0.030138   0.015814   0.018152   0.037145    0.04036   0.008872 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.072383  -0.023132   0.001149   0.002144   0.006216   0.038570   0.076923 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000124c  0.000374c   0.090863    0.06549    0.00712   0.011951   0.021618   0.079173   0.020433 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.124782  -0.100369   0.000355   0.000593   0.002213   0.006613   0.013115 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000118c    0.0004c   0.051656   0.052881   0.004563   0.007934   0.015124   0.025685   0.037025 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.142463  -0.123122   0.000118   0.000159   0.000579   0.001314   0.002031 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000116c  0.000329c   0.018322   0.016819   0.002484   0.003881   0.007055   0.011686   0.015928 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.143882  -0.125463   0.000034   0.000043   0.000119   0.000158   0.000380 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000112c  0.000303c    0.00507   0.007557   0.001479   0.002094   0.005361   0.002595   0.005923 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.144122  -0.125857   0.000010   0.000012   0.000019   0.000046   0.000087 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000104c  0.000281c   0.002644   0.003572  0.000614c   0.00076c   0.001404   0.001755     0.0031 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.144197  -0.125961   0.000005   0.000010   0.000012   0.000013   0.000021 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  9.8e-05c  0.000282c    0.00163   0.001637  0.000614c   0.00068c  0.000859c  0.000924c    0.00126 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.579057  -0.569150  -0.144226  -0.125991   0.000004   0.000006   0.000010   0.000011   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  9.5e-05c  0.000282c  0.000981c  0.000864c  0.000503c  0.000629c   0.00063c  0.000798c  0.000802c 
Memory usage: 779.40 MiB
Date: Wed Aug  9 03:31:52 2023
