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

User:   aes38@compute-10
Date:   Wed Aug  9 01:18:36 2023
Arch:   x86_64
Pid:    2188966
CWD:    /users/home/aes38/Rydberg/new/ethylene/reallcao/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 8 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.618554   2.433669   2.476090   2.606272   2.624457   2.734870   2.764288   2.820331 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.01614   0.229598   0.270909   0.269057   0.302921   0.215506   0.420932   0.337487 
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619211   1.373241   1.495569   1.533504   1.644100   1.760115   2.214436   2.660911 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.008499   0.209139   0.190788   0.286598    0.37496   0.412154   0.255545   0.151749 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619415   0.820227   0.962353   1.084990   1.122923   1.262469   1.295005   1.437665 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.004125   0.290472     0.2299   0.251109   0.306646   0.179967   0.194702   0.184164 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619459   0.440714   0.582726   0.732233   0.791863   0.847117   0.961750   1.090168 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001974   0.180428   0.161454    0.15316     0.1557   0.124152   0.113163   0.138188 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619470   0.226256   0.306654   0.364694   0.409276   0.517543   0.594844   0.785497 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001139   0.192813   0.262073   0.122695   0.185644   0.151853    0.09874   0.186673 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619473   0.083641   0.142209   0.202333   0.214157   0.399728   0.423972   0.529777 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000467c   0.076549    0.15446   0.090951   0.099978   0.087859   0.154261   0.118949 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619473   0.033904   0.071665   0.105595   0.168985   0.184880   0.220352   0.334929 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000362c   0.099231   0.083968   0.082595   0.016093   0.145088   0.081645   0.064193 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619473   0.007251   0.036230   0.049851   0.104388   0.151021   0.168663   0.314364 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000322c   0.077034   0.049851   0.086237     0.0796   0.052442   0.017631   0.117662 
Dimensionality of Krylov space: 69

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619473  -0.008337   0.010452   0.015353   0.054146   0.070843   0.166933   0.171342 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000208c   0.064114   0.037907   0.056096   0.090141   0.070007   0.011523   0.030829 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619473  -0.063785   0.003048   0.004162   0.017377   0.038443   0.127488   0.141210 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000198c    0.13796   0.020748   0.031042   0.037753   0.036318   0.066447   0.239221 
Dimensionality of Krylov space: 83

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.156810   0.000983   0.001553   0.004988   0.011845   0.034674   0.058479 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  8.9e-05c   0.060942   0.009625   0.012169   0.017921    0.04651   0.070921   0.058619 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.176495   0.000322   0.000673   0.001263   0.002171   0.004920   0.030132 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  8.4e-05c   0.020134    0.00624   0.006012   0.009203    0.01446   0.017586   0.066417 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.178703   0.000121   0.000265   0.000384   0.000482   0.001200   0.007379 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  8.3e-05c   0.007163   0.003294   0.004484   0.006152   0.006414   0.010661   0.013659 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179142   0.000017   0.000043   0.000102   0.000189   0.000369   0.005779 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  7.6e-05c   0.004672   0.003251   0.002465   0.002873   0.002487    0.00374   0.008124 
Dimensionality of Krylov space: 111

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179290  -0.000089  -0.000020   0.000032   0.000125   0.000252   0.005300 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  7.2e-05c   0.003367   0.001632   0.001869   0.001827  0.000906c    0.00172    0.00453 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179354  -0.000125  -0.000040   0.000009   0.000116   0.000199   0.005186 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  6.9e-05c   0.002233   0.001361   0.001254  0.000743c  0.000877c    0.00247   0.002142 
Dimensionality of Krylov space: 122

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179382  -0.000156  -0.000054   0.000005   0.000113   0.000156   0.003852 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  6.2e-05c   0.001391   0.001364   0.00078c  0.000584c  0.000762c    0.00136   0.009947 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179393  -0.000181  -0.000059   0.000004   0.000110   0.000140   0.002794 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  5.9e-05c  0.000826c   0.001189  0.000673c  0.000367c  0.000586c  0.000678c   0.005028 
Dimensionality of Krylov space: 128

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179394  -0.000196  -0.000060   0.000004   0.000107   0.000136   0.002506 

Residual maximum components:

         1          2          3          4          5          6          7          8 
    6e-05c  0.000867c  0.000862c  0.000475c  0.000358c  0.000712c  0.000426c   0.002603 
Dimensionality of Krylov space: 129

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179394  -0.000203  -0.000060   0.000004   0.000106   0.000135   0.002398 

Residual maximum components:

         1          2          3          4          5          6          7          8 
    6e-05c  0.000819c  0.000702c  0.000474c  0.000354c  0.000506c  0.000323c   0.002006 
Dimensionality of Krylov space: 130

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179394  -0.000206  -0.000060   0.000004   0.000106   0.000134   0.002353 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  5.8e-05c  0.000819c  0.000596c  0.000499c  0.000326c  0.000509c  0.000336c   0.001341 
Dimensionality of Krylov space: 131

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.619474  -0.179394  -0.000209  -0.000060   0.000004   0.000105   0.000134   0.002337 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  5.8e-05c  0.000809c  0.000637c  0.000502c  0.000289c   0.00052c  0.000318c  0.000878c 
Memory usage: 777.27 MiB
Date: Wed Aug  9 02:15:52 2023
