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

User:   aes38@compute-80
Date:   Wed Aug  9 02:29:50 2023
Arch:   x86_64
Pid:    452639
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/fourthext
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 
 -0.283983  -0.277876   2.489377   2.562080   2.601314   2.630535   2.656830   2.744675   2.780500 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.012567  0.000356c   0.221484   0.189797   0.218644   0.245619   0.197889   0.225318   0.267585 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284484  -0.277876   1.390156   1.393813   1.434413   1.470836   1.488478   1.519310   1.928615 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.011148  0.000352c   0.163672   0.192673   0.163208   0.245564   0.214577   0.207674   0.318343 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284721  -0.277876   0.832245   0.891823   0.971645   1.002936   1.064880   1.156633   1.189359 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.005689  0.000349c   0.154768   0.195578   0.204682   0.208398   0.352342   0.118127   0.149186 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284790  -0.277876   0.417844   0.537471   0.697962   0.743576   0.783300   0.899872   1.099339 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.004343  0.000348c   0.147631   0.155683   0.323102   0.116707    0.15739   0.104013   0.124917 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284839  -0.277876   0.202237   0.358903   0.407559   0.458175   0.484574   0.544810   0.589226 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002368  0.000349c   0.115215   0.192743   0.220543    0.21136   0.045878   0.137864   0.109187 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284857  -0.277876   0.090087   0.206263   0.232713   0.243419   0.256457   0.419624   0.479920 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002224  0.000349c   0.073529   0.145733   0.125969   0.106018   0.120803   0.156838   0.073148 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284866  -0.277876   0.037971   0.102201   0.114186   0.122038   0.156335   0.163464   0.248404 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00084c  0.000351c   0.042842   0.127141   0.072493   0.115321   0.081438   0.057811   0.093654 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284869  -0.277876   0.014799   0.041712   0.048821   0.057431   0.107728   0.128610   0.161323 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000303c  0.000355c   0.022597   0.048505   0.079335    0.04208   0.038603   0.059364   0.015445 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284869  -0.277876   0.005413   0.016432   0.020973   0.027932   0.046333   0.106069   0.160856 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000165c  0.000355c   0.017124   0.027786   0.034589   0.063977   0.045316   0.023472   0.009299 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284869  -0.277876   0.001644   0.005671   0.007492   0.011335   0.023215   0.104615   0.160621 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000113c  0.000354c   0.011932   0.017094   0.021421   0.030422    0.02448   0.016001   0.004838 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.000245   0.002036   0.002682   0.004164   0.009845   0.081893   0.103964 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.5e-05c  0.000356c   0.010911   0.010922   0.013577   0.015904   0.026109   0.062462   0.008631 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.004004   0.000593   0.000748   0.001121   0.002969   0.010552   0.058366 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.2e-05c  0.000358c   0.032944   0.008506   0.006456   0.012135   0.011418    0.03742   0.099477 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.020943   0.000166   0.000207   0.000261   0.001103   0.001696   0.013099 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  7.3e-05c  0.000361c   0.029003   0.005666   0.005557   0.006544   0.008172    0.01468   0.031595 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.030166   0.000022   0.000056   0.000085   0.000275   0.000422   0.004082 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  6.7e-05c  0.000361c   0.019928   0.002938   0.001766   0.002691   0.004559   0.006552   0.010204 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.033424  -0.000024   0.000013   0.000038   0.000094   0.000169   0.003304 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  5.9e-05c  0.000364c   0.011208   0.001478   0.001583   0.001513   0.001862   0.002998   0.004754 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034169  -0.000037  -0.000010   0.000024   0.000047   0.000113   0.003091 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  5.2e-05c  0.000363c   0.007007  0.000742c   0.00079c   0.00055c  0.000894c   0.001028   0.003519 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034321  -0.000041  -0.000012   0.000022   0.000039   0.000099   0.002940 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.9e-05c  0.000362c   0.002564  0.000564c  0.000697c  0.000507c  0.000797c  0.000461c   0.003646 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034358  -0.000041  -0.000012   0.000022   0.000036   0.000094   0.001735 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.8e-05c  0.000363c   0.002256  0.000566c  0.000627c  0.000482c  0.000681c  0.000609c   0.005314 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034395  -0.000041  -0.000012   0.000022   0.000035   0.000089   0.001267 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.9e-05c  0.000361c   0.001204  0.000562c   0.00063c  0.000486c  0.000591c  0.000697c    0.00371 
Dimensionality of Krylov space: 129

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034407  -0.000041  -0.000012   0.000021   0.000035   0.000085   0.001093 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.8e-05c  0.000359c  0.000753c  0.000563c  0.000635c  0.000487c  0.000618c  0.000677c   0.002663 
Dimensionality of Krylov space: 130

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034408  -0.000041  -0.000012   0.000021   0.000035   0.000082   0.000996 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.8e-05c  0.000358c  0.000613c  0.000561c  0.000634c    0.0005c  0.000647c  0.000583c   0.001741 
Dimensionality of Krylov space: 131

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034408  -0.000041  -0.000012   0.000021   0.000034   0.000081   0.000950 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.9e-05c  0.000358c  0.000695c  0.000554c  0.000626c  0.000488c  0.000598c  0.000555c   0.001438 
Dimensionality of Krylov space: 132

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.284870  -0.277876  -0.034408  -0.000041  -0.000012   0.000021   0.000034   0.000080   0.000926 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  4.8e-05c  0.000357c  0.000628c  0.000559c  0.000641c  0.000516c  0.000604c  0.000556c  0.000909c 
Memory usage: 784.01 MiB
Date: Wed Aug  9 03:03:45 2023
