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

User:   aes38@compute-61
Date:   Wed Aug  9 02:28:13 2023
Arch:   x86_64
Pid:    287717
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/seventhext
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 15 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 15

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.714583  -0.708310   2.449975   2.478267   2.546509   2.570229   2.582767   2.609067   2.632688   2.665830   2.697206   2.737617   2.775120   2.835530   2.938573 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.010345  0.000273c   0.318325   0.224231   0.248165   0.197786   0.223477   0.213234   0.220295   0.228591   0.287483   0.265231   0.282449   0.249585   0.321116 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.714956  -0.708310   1.361833   1.388687   1.417288   1.447571   1.461972   1.521024   1.537003   1.575779   1.618631   1.638898   1.674793   1.731712   2.383600 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.004234  0.000271c   0.225418   0.168877   0.188563   0.223909   0.212812   0.283418   0.249396    0.27508   0.158402   0.174438    0.25628   0.287527   0.316962 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715026  -0.708310   0.819108   0.864462   0.883477   0.916452   0.967385   1.024025   1.126634   1.182949   1.211566   1.294875   1.351999   1.431863   1.457141 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.003036  0.000265c   0.154398   0.154631   0.247112   0.250462   0.138266    0.14467   0.158602   0.122784   0.142794    0.37611   0.136223   0.118349   0.139968 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715043  -0.708310   0.424693   0.461409   0.485253   0.628241   0.642624   0.707708   0.766445   0.799763   0.817202   0.842825   0.900342   0.943078   1.008524 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.001916  0.000267c   0.178302   0.290593   0.265681   0.246006    0.26173   0.191182   0.239461   0.159381   0.151567   0.144692   0.186958   0.169093   0.161077 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715049  -0.708310   0.128165   0.180183   0.212837   0.263973   0.327690   0.346068   0.383023   0.427519   0.483966   0.544117   0.606994   0.664625   0.757919 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.001037  0.000268c   0.111909   0.183768   0.101545   0.151595   0.191386    0.20281   0.274679   0.146774   0.333376   0.238346    0.06862     0.0618   0.129666 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715051  -0.708310   0.053844   0.066529   0.070760   0.112683   0.128444   0.147527   0.151228   0.177427   0.200747   0.232107   0.288976   0.293933   0.311737 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000504c  0.000266c   0.066716   0.066869   0.094564   0.098802   0.093585   0.085594   0.073393   0.083629   0.093795   0.138987   0.066717   0.111465   0.190471 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715051  -0.708310  -0.021114  -0.012053   0.007685   0.026648   0.050253   0.051189   0.065443   0.072441   0.093702   0.112788   0.151910   0.154609   0.248250 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.00022c  0.000269c   0.093601   0.090765   0.067531   0.076637    0.07426   0.095469   0.077455   0.049167    0.06733   0.034774   0.085198    0.09045   0.072427 
Dimensionality of Krylov space: 111

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.085175  -0.056067  -0.034014  -0.004239   0.008844   0.011104   0.020285   0.031206   0.037920   0.061497   0.082206   0.103204   0.215948 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000203c  0.000269c   0.103715   0.080432   0.031355   0.061966   0.035212   0.065824   0.050125   0.045789    0.05369   0.047591    0.07013   0.029594    0.09061 
Dimensionality of Krylov space: 124

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.182271  -0.124942  -0.039969  -0.035624  -0.010206  -0.006346  -0.000244   0.006606   0.013998   0.022905   0.028841   0.061623   0.078681 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000152c  0.000268c   0.064999   0.078495   0.026633   0.045885   0.035366   0.030559   0.027522   0.021964   0.024476   0.034441   0.037622   0.074341   0.049472 
Dimensionality of Krylov space: 137

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.242500  -0.191531  -0.080040  -0.040590  -0.038757  -0.027875  -0.005677  -0.000978   0.004468   0.006056   0.008079   0.016691   0.027036 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000114c  0.000264c   0.047059   0.047302   0.029723   0.031375   0.041792   0.057491   0.015195   0.015624   0.016166   0.015947   0.032861   0.038465   0.035923 
Dimensionality of Krylov space: 150

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.263564  -0.238912  -0.107643  -0.103002  -0.083426  -0.040444  -0.029309  -0.006885  -0.005263   0.000638   0.001571   0.002395   0.003162 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
   0.0001c  0.000264c   0.019455   0.037675   0.051177   0.024743   0.033528   0.003516   0.043479   0.007972   0.037674   0.011583   0.009085   0.017258   0.015423 
Dimensionality of Krylov space: 163

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.269744  -0.255280  -0.131174  -0.113980  -0.099836  -0.055053  -0.040615  -0.033200  -0.007112  -0.001385   0.000473   0.000579   0.000754 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  9.4e-05c  0.000267c   0.011164   0.018295    0.02373   0.016226   0.016002   0.025207   0.002038   0.026882   0.005414   0.010616   0.005615   0.005492    0.00523 
Dimensionality of Krylov space: 176

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.271045  -0.259032  -0.135962  -0.117776  -0.102499  -0.064811  -0.047089  -0.040666  -0.008128  -0.007233   0.000116   0.000173   0.000219 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  9.1e-05c   0.00027c   0.004249   0.010214   0.010269   0.010057   0.012228   0.014355   0.015436   0.001726   0.031749   0.003711   0.002712   0.002752   0.004235 
Dimensionality of Krylov space: 189

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.271320  -0.259708  -0.137248  -0.118634  -0.103532  -0.069737  -0.058823  -0.047676  -0.040657  -0.007285   0.000025   0.000047   0.000060 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  8.7e-05c  0.000272c   0.002209   0.004618   0.005539   0.004839   0.006749   0.013422   0.025031   0.013305   0.001559   0.002024   0.001124   0.001715   0.001949 
Dimensionality of Krylov space: 202

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.271381  -0.259861  -0.137615  -0.118828  -0.103852  -0.074125  -0.065238  -0.049043  -0.040674  -0.007303   0.000006   0.000013   0.000015 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  8.5e-05c  0.000274c   0.001195   0.001805   0.003557   0.001846   0.003089   0.008879   0.008863   0.004887  0.000724c   0.001085  0.000632c  0.000831c  0.000918c 
Dimensionality of Krylov space: 211

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.271397  -0.259892  -0.137726  -0.118863  -0.103938  -0.075008  -0.065995  -0.049302  -0.040676  -0.007310   0.000005   0.000011   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  8.4e-05c  0.000272c  0.000695c  0.000651c   0.002267  0.000755c   0.001713   0.003203   0.002841   0.001957  0.000414c   0.00061c  0.000612c  0.000812c  0.000803c 
Dimensionality of Krylov space: 216

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.271399  -0.259897  -0.137762  -0.118866  -0.103964  -0.075168  -0.066140  -0.049379  -0.040677  -0.007310   0.000005   0.000011   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  8.2e-05c   0.00027c  0.000609c  0.000498c   0.001351  0.000601c  0.000879c   0.001476   0.001075   0.001345  0.000458c  0.000594c  0.000591c  0.000851c  0.000725c 
Dimensionality of Krylov space: 220

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.715052  -0.708310  -0.271400  -0.259898  -0.137773  -0.118867  -0.103966  -0.075200  -0.066166  -0.049404  -0.040677  -0.007310   0.000004   0.000011   0.000012 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  8.1e-05c  0.000268c  0.000603c  0.000391c  0.000763c  0.000566c  0.000726c  0.000639c  0.000852c  0.000701c  0.000345c  0.000594c  0.000556c  0.000763c  0.000804c 
Memory usage: 783.89 MiB
Date: Wed Aug  9 04:09:30 2023
