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

User:   aes38@compute-61
Date:   Wed Aug  9 02:28:17 2023
Arch:   x86_64
Pid:    287656
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/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 11 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.642667  -0.638395   2.491851   2.518659   2.577761   2.591663   2.658285   2.689462   2.725588   2.738745   2.800131 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.031321  0.000349c   0.192769   0.245196   0.214626     0.1971   0.289201   0.248482   0.250821   0.260602    0.24015 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644355  -0.638395   1.358671   1.424918   1.468326   1.488881   1.533910   1.559429   1.639402   1.851582   2.431291 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.011254  0.000348c   0.234089   0.189467   0.189512   0.198774   0.258173   0.220929    0.32825   0.267005   0.125322 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644716  -0.638395   0.943263   0.962937   1.050408   1.073565   1.100477   1.258185   1.376834   1.452875   1.477448 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
   0.00612  0.000351c    0.24082    0.15755   0.138965   0.130464   0.182193   0.149373   0.237743   0.254932   0.162867 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644762  -0.638395   0.511169   0.573628   0.693159   0.735457   0.783825   0.849070   0.886843   0.964167   1.117659 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.003631  0.000349c   0.206266   0.195665   0.187174   0.141343   0.176992   0.120038   0.263682   0.153047   0.294023 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644774  -0.638395   0.238786   0.310405   0.385587   0.438247   0.495671   0.523321   0.633392   0.670129   0.865028 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.001462  0.000347c   0.160237   0.260479   0.329061    0.22647   0.195331   0.147201   0.170228   0.134954   0.273519 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638395   0.104709   0.123204   0.124632   0.186009   0.218090   0.287293   0.341355   0.361411   0.635902 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000482c  0.000332c   0.110332    0.11702   0.120927   0.149649   0.124151   0.182873   0.143901   0.232377   0.151668 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638395   0.033373   0.042465   0.052099   0.088087   0.098889   0.143052   0.156461   0.200467   0.461123 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000398c  0.000322c   0.076122   0.041388   0.058724   0.113969   0.079125   0.074803   0.125928   0.087544   0.205026 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.014174   0.009688   0.020810   0.038978   0.045735   0.061085   0.072576   0.145689   0.158507 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000393c  0.000321c   0.076322   0.067217   0.043191   0.060651   0.070377   0.062618   0.062038   0.088173   0.093518 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.056577  -0.012042   0.005456   0.012685   0.015394   0.024633   0.035769   0.098487   0.122792 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000369c  0.000319c    0.08191   0.055975   0.019396   0.034471   0.030528   0.053322   0.035725   0.078098   0.062648 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.133095  -0.038181  -0.004118  -0.000744   0.003916   0.007040   0.011355   0.020843   0.051486 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000358c  0.000308c   0.071499   0.070263   0.020244    0.01737   0.020715   0.022493   0.038907   0.037916   0.069922 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.183084  -0.128047  -0.008512  -0.005332   0.000659   0.002180   0.002372   0.007688   0.016609 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000357c  0.000251c   0.041114   0.076817   0.016837   0.019179    0.00825   0.016782   0.015634   0.027855   0.041595 
Dimensionality of Krylov space: 115

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.196932  -0.175863  -0.013145  -0.010002  -0.000771   0.000523   0.000663   0.002316   0.005070 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000346c  0.000252c   0.016256    0.03003   0.019588   0.006958       0.01   0.006554   0.007809    0.01949    0.02144 
Dimensionality of Krylov space: 124

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.199610  -0.186394  -0.020230  -0.010976  -0.007124   0.000147   0.000284   0.000620   0.001394 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000331c  0.000252c   0.009088   0.012668   0.017669   0.010466   0.027527   0.003136   0.003182   0.010467   0.009379 
Dimensionality of Krylov space: 133

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200209  -0.188474  -0.028449  -0.020440  -0.010569   0.000027   0.000116   0.000186   0.000616 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00032c  0.000255c   0.003539   0.005597    0.01585   0.010998   0.002773   0.001887   0.004418   0.002531   0.005474 
Dimensionality of Krylov space: 142

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200349  -0.188825  -0.032315  -0.021571  -0.010658  -0.000018  -0.000012   0.000123   0.000392 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000316c  0.000249c   0.001848    0.00259   0.007506   0.006236   0.001629   0.002428   0.001349   0.001667   0.002388 
Dimensionality of Krylov space: 151

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200384  -0.188894  -0.033112  -0.021881  -0.010682  -0.000056  -0.000024   0.000094   0.000321 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00031c  0.000253c   0.001302   0.001066   0.003248   0.002421   0.001181   0.001004  0.000652c   0.001128   0.001397 
Dimensionality of Krylov space: 159

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200395  -0.188905  -0.033252  -0.021962  -0.010692  -0.000078  -0.000032   0.000074   0.000274 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000291c  0.000255c  0.000913c  0.000741c   0.001733   0.001212   0.001136   0.001058  0.000545c  0.000988c   0.001417 
Dimensionality of Krylov space: 164

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200396  -0.188908  -0.033299  -0.021985  -0.010699  -0.000096  -0.000037   0.000065   0.000209 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000286c  0.000261c  0.000858c  0.000615c   0.00094c  0.000795c   0.001105   0.001013   0.00061c  0.000715c   0.001852 
Dimensionality of Krylov space: 167

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200396  -0.188908  -0.033300  -0.021986  -0.010704  -0.000108  -0.000042   0.000058   0.000118 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000286c  0.000262c  0.000844c  0.000661c   0.001129  0.000784c    0.00103  0.000657c  0.000565c  0.000775c    0.00205 
Dimensionality of Krylov space: 170

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200396  -0.188909  -0.033306  -0.021987  -0.010708  -0.000108  -0.000046   0.000042   0.000073 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000283c  0.000261c   0.00084c  0.000694c   0.00072c  0.000774c  0.000957c   0.00079c  0.000788c   0.001307  0.000849c 
Dimensionality of Krylov space: 171

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.644778  -0.638396  -0.200396  -0.188909  -0.033306  -0.021987  -0.010708  -0.000112  -0.000050   0.000022   0.000072 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000281c  0.000261c   0.00086c  0.000686c  0.000709c   0.00077c  0.000943c  0.000678c  0.000694c  0.000837c  0.000544c 
Memory usage: 781.47 MiB
Date: Wed Aug  9 03:55:08 2023
