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

User:   aes38@compute-86
Date:   Wed Aug  9 02:31:08 2023
Arch:   x86_64
Pid:    250598
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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.293526  -0.293099   2.445816   2.528572   2.595555   2.662310   2.692176   2.713073   2.769895 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.047605  0.000344c   0.203061   0.249456   0.248185   0.217237   0.185951   0.209382   0.229127 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.296543  -0.293099   1.381173   1.392630   1.433166   1.482383   1.506452   1.521552   1.693990 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.018894  0.000345c   0.196336   0.180522    0.17671   0.201466   0.287151   0.159285   0.246418 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297303  -0.293099   0.758182   0.903097   0.939950   0.977083   1.021804   1.089100   1.313993 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.005123  0.000342c   0.208835   0.221303   0.173699   0.177381   0.208766   0.193475   0.114178 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297413  -0.293099   0.346134   0.518328   0.614273   0.721817   0.733872   0.802245   0.928772 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.003065  0.000341c   0.140408   0.192709   0.119257   0.143153   0.131201   0.053478   0.235164 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297438  -0.293099   0.144172   0.288033   0.346163   0.381315   0.427135   0.448204   0.817208 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001281  0.000335c   0.119138   0.081045   0.198945   0.301394   0.339861   0.211693   0.039499 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099   0.057162   0.099729   0.135593   0.188769   0.223025   0.247229   0.788973 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000708c  0.000328c   0.061725   0.129018   0.065586   0.125712    0.14934   0.116423   0.068225 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099   0.024680   0.041245   0.070125   0.117524   0.121080   0.148652   0.284002 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000705c  0.000331c   0.044643   0.073134   0.064341   0.080105   0.040518    0.09247   0.169965 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099   0.008066   0.016869   0.026552   0.044863   0.053876   0.094504   0.152319 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000704c   0.00033c   0.024484   0.069375   0.065647   0.044904    0.07479   0.124332   0.021764 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099   0.001542   0.004032   0.009341   0.019319   0.022341   0.056846   0.148750 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000702c  0.000335c   0.016924    0.03043   0.036247   0.027651   0.025205   0.027269   0.016766 
Dimensionality of Krylov space: 77

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.000764   0.000233   0.002337   0.004748   0.007033   0.037330   0.121972 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000687c  0.000328c   0.009891   0.014515   0.026297    0.02074   0.034578   0.055228   0.133331 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.004209  -0.001905   0.000325   0.000726   0.001364   0.017864   0.023773 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000681c  0.000328c    0.02116   0.013052   0.010522   0.011226   0.009016   0.043624   0.060095 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.020436  -0.004296  -0.000579   0.000147   0.000325   0.003567   0.005633 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000668c  0.000337c   0.031812   0.013737   0.007722    0.00369   0.004278    0.02634   0.027709 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.030416  -0.006091  -0.002309   0.000021   0.000099   0.000611   0.001026 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000643c  0.000338c   0.017228   0.013908   0.021872   0.001742   0.002686    0.01458   0.015084 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.033101  -0.013087  -0.006817  -0.000021   0.000038   0.000125   0.000216 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000617c  0.000342c   0.010579   0.026664   0.005451   0.001487   0.001327   0.003811   0.003947 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.033837  -0.018562  -0.007001  -0.000046   0.000019   0.000033   0.000060 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.00058c  0.000341c   0.003061   0.010526   0.003089   0.001015  0.000585c   0.001367   0.002052 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.033976  -0.019651  -0.007074  -0.000064   0.000008   0.000016   0.000022 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000577c   0.00034c   0.002051   0.004732   0.001743  0.000934c   0.001283  0.000664c   0.001114 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.034032  -0.019917  -0.007098  -0.000073  -0.000004   0.000014   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000577c  0.000343c   0.001522   0.002568   0.001086   0.00098c  0.000806c  0.000565c  0.000382c 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.034050  -0.020009  -0.007108  -0.000077  -0.000004   0.000014   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000572c  0.000346c   0.00073c   0.001687  0.000665c  0.000608c  0.000747c  0.000474c  0.000346c 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.034050  -0.020050  -0.007108  -0.000077  -0.000004   0.000013   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000574c  0.000348c  0.000691c   0.001104  0.000675c  0.000606c  0.000784c  0.000552c  0.000347c 
Dimensionality of Krylov space: 128

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.297442  -0.293099  -0.034051  -0.020071  -0.007108  -0.000077  -0.000004   0.000013   0.000017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000579c  0.000338c  0.000664c  0.000824c   0.00066c  0.000609c  0.000766c  0.000488c  0.000316c 
Memory usage: 784.84 MiB
Date: Wed Aug  9 03:29:02 2023
