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

User:   aes38@compute-54
Date:   Wed Aug  9 02:31:02 2023
Arch:   x86_64
Pid:    443676
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/fifthext
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 13 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.410658  -0.408395   2.464111   2.512417   2.536602   2.594421   2.643202   2.663938   2.688429   2.734906   2.753917   2.786069   2.904516 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.008361  0.000226c   0.231344   0.216902   0.245629   0.207655   0.235729   0.300465   0.233407   0.271249   0.212573   0.261066   0.249668 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.410885  -0.408395   1.356942   1.429003   1.447455   1.464956   1.495370   1.518196   1.558631   1.577663   1.652148   1.723801   1.765519 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.006448  0.000229c   0.139017   0.184726   0.184351   0.281856   0.200673   0.221453   0.261017   0.185741   0.310141    0.26193   0.257509 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.410996  -0.408395   0.766200   0.842710   0.852240   0.916142   0.927708   0.974086   1.022124   1.048163   1.055834   1.311603   1.413264 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.003195  0.000234c   0.174212   0.235968   0.268976   0.189021   0.229536   0.230593   0.191287   0.177837   0.175979    0.13003   0.202587 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411028  -0.408395   0.371472   0.420573   0.430316   0.514963   0.564586   0.585181   0.602290   0.642823   0.660342   0.862048   0.876547 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.001735  0.000236c   0.130313   0.196407   0.120477   0.174306   0.197111   0.357143   0.190699   0.188449   0.130984   0.143492   0.256032 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411039  -0.408395   0.141105   0.185273   0.212013   0.226840   0.281283   0.324216   0.337906   0.348949   0.402628   0.478753   0.505964 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000933c   0.00025c   0.086379   0.197178   0.201187   0.133052   0.204509   0.219019   0.150805   0.152505   0.122471   0.201965   0.088125 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411042  -0.408395   0.045877   0.064715   0.077785   0.084604   0.105908   0.111815   0.145463   0.176412   0.284856   0.303387   0.345744 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000726c  0.000267c   0.042635   0.072631   0.059364   0.068129   0.071167     0.0667   0.108568   0.087237   0.107494   0.097686   0.088339 
Dimensionality of Krylov space: 83

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408395   0.005627   0.014660   0.029348   0.035352   0.036713   0.049055   0.061173   0.071673   0.094524   0.151264   0.227688 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000522c  0.000226c   0.033604   0.050458    0.05349   0.037606   0.054522   0.053275   0.054597   0.055692   0.060332   0.103925   0.144863 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408395  -0.012107  -0.005872   0.001511   0.010367   0.013625   0.019508   0.026048   0.030741   0.044545   0.078311   0.080905 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000455c   0.00022c   0.031704    0.03075   0.022148   0.024897   0.032969   0.034143   0.035014   0.033254   0.035673   0.080293   0.026959 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408395  -0.043103  -0.030109  -0.010159  -0.002923   0.000660   0.004398   0.007046   0.010254   0.019198   0.034915   0.049585 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000429c  0.000221c   0.080175   0.052885   0.021195   0.028014   0.021798   0.029641   0.023419   0.032396   0.033402   0.058045   0.057262 
Dimensionality of Krylov space: 116

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.090622  -0.075717  -0.030632  -0.007315  -0.004817  -0.000552   0.001609   0.002045   0.004692   0.009712   0.025494 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000378c  0.000223c   0.048904   0.046204   0.036885   0.015755     0.0186   0.011322   0.011285   0.009697   0.025426   0.015476    0.03548 
Dimensionality of Krylov space: 127

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.112100  -0.102879  -0.060520  -0.015312  -0.007721  -0.006247  -0.000018   0.000643   0.001221   0.003172   0.008727 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000325c  0.000224c   0.041773   0.023777   0.025494   0.068641   0.007332   0.026336   0.008766   0.006019   0.008012   0.012789   0.030516 
Dimensionality of Krylov space: 138

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.126664  -0.111162  -0.071020  -0.055201  -0.049044  -0.023588  -0.007785   0.000190   0.000263   0.000510   0.001914 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000308c  0.000224c   0.013508    0.01365   0.011509   0.027643   0.039477   0.057204   0.001718   0.002781   0.003536    0.00469   0.011094 
Dimensionality of Krylov space: 149

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128371  -0.113953  -0.074928  -0.068167  -0.064099  -0.062082  -0.007818   0.000045   0.000075   0.000230   0.000496 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.00029c  0.000223c   0.007373   0.009221   0.011535   0.016897   0.012132   0.028084    0.00126   0.001818   0.002168   0.002797   0.004803 
Dimensionality of Krylov space: 160

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128713  -0.114661  -0.077193  -0.071313  -0.068551  -0.065840  -0.007833  -0.000009   0.000020   0.000116   0.000254 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000278c  0.000212c   0.004254   0.003657   0.008476   0.009693   0.008626   0.006908   0.001255   0.001247   0.001472   0.002001   0.003349 
Dimensionality of Krylov space: 171

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128812  -0.114812  -0.077873  -0.072124  -0.069495  -0.066278  -0.007846  -0.000030   0.000000   0.000062   0.000138 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000268c  0.000209c   0.002144   0.001822   0.004205   0.005268   0.003563   0.003794  0.000917c  0.000974c  0.000666c   0.001488   0.002546 
Dimensionality of Krylov space: 179

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128845  -0.114844  -0.078013  -0.072339  -0.069672  -0.066415  -0.007848  -0.000045  -0.000002   0.000034   0.000055 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000255c  0.000201c   0.001087  0.000771c   0.002245   0.002663   0.002307   0.002125  0.000868c   0.001407  0.000542c  0.000934c   0.001318 
Dimensionality of Krylov space: 186

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128855  -0.114848  -0.078061  -0.072402  -0.069725  -0.066494  -0.007848  -0.000070  -0.000003   0.000013   0.000036 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000238c  0.000197c  0.000704c  0.000473c  0.000921c   0.001325  0.000778c    0.00171  0.000853c    0.00115  0.000668c  0.000915c  0.000933c 
Dimensionality of Krylov space: 189

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128857  -0.114849  -0.078064  -0.072423  -0.069725  -0.066530  -0.007848  -0.000089  -0.000003   0.000008   0.000034 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000232c  0.000197c  0.000723c  0.000458c  0.000895c  0.000966c  0.000785c   0.001143  0.000853c   0.001081   0.00061c  0.000914c  0.000831c 
Dimensionality of Krylov space: 191

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.411043  -0.408396  -0.128857  -0.114849  -0.078065  -0.072423  -0.069725  -0.066544  -0.007848  -0.000102  -0.000004   0.000005   0.000034 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000229c  0.000197c  0.000719c  0.000465c  0.000904c  0.000959c  0.000789c   0.00056c  0.000854c   0.00067c  0.000575c  0.000639c   0.00082c 
Memory usage: 796.53 MiB
Date: Wed Aug  9 03:32:47 2023
