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

User:   aes38@compute-58
Date:   Wed Aug  9 02:27:00 2023
Arch:   x86_64
Pid:    239089
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 16 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.618563  -0.611826   2.405758   2.413714   2.486823   2.568303   2.576131   2.608704   2.647394   2.671338   2.701314   2.716441   2.805438   2.813285   2.849556   2.938178 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
  0.016333  0.000212c   0.201301   0.198589   0.187266    0.21231   0.227753   0.243535   0.222542   0.222758   0.220406   0.221052   0.223471   0.238967   0.241415   0.220038 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619214  -0.611826   1.297391   1.341802   1.357020   1.418958   1.429841   1.474092   1.475213   1.487511   1.544346   1.564736   1.614554   1.750969   2.170463   2.322454 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
  0.008822  0.000213c   0.189553   0.164013   0.175815   0.203076   0.169949   0.251731   0.188596   0.170166   0.194072   0.261678   0.227289   0.367965   0.205319   0.153766 
Dimensionality of Krylov space: 46

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619420  -0.611826   0.738863   0.802785   0.838118   0.897538   0.921674   0.947329   0.984452   1.016127   1.085617   1.123960   1.219726   1.278500   1.297438   1.376770 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
  0.004147  0.000201c   0.182219   0.150584   0.154027   0.212609   0.266621   0.166129     0.1826   0.169378   0.208372   0.245505   0.154328   0.139623   0.264618   0.154148 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619464  -0.611826   0.375431   0.404950   0.437463   0.463853   0.514933   0.580991   0.657836   0.670545   0.718609   0.737579   0.817308   0.853987   0.952949   1.102319 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
  0.002024  0.000206c   0.158089   0.154607   0.171008    0.13255    0.16189    0.14648    0.14008   0.137175   0.136239   0.130082   0.158806   0.107918   0.142163   0.113198 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619476  -0.611826   0.178944   0.210572   0.245667   0.285130   0.297835   0.333701   0.340170   0.358121   0.384024   0.392734   0.412759   0.558201   0.598383   0.718126 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000737c  0.000197c   0.159144   0.151843   0.133142   0.149023    0.15203   0.147408   0.100841   0.158139   0.135556   0.252537   0.197604   0.120648   0.124707   0.168327 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826   0.034689   0.064821   0.087036   0.102919   0.124796   0.146129   0.154345   0.174615   0.193471   0.205306   0.338256   0.488405   0.520470   0.544892 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000469c  0.000201c   0.076525   0.079478   0.086572   0.073185   0.059894   0.087197   0.048345   0.077436   0.080185   0.113185   0.027602   0.066837   0.053219   0.156952 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.017526   0.006452   0.027004   0.037997   0.064429   0.068760   0.083239   0.093564   0.115965   0.128706   0.176397   0.261874   0.329519   0.388360 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000394c  0.000209c   0.071714   0.050762   0.058808   0.038374   0.065374    0.04617   0.073851   0.027477   0.056766   0.051014   0.129099   0.107625    0.03083   0.180337 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.064231  -0.018329   0.008433   0.012878   0.022143   0.025879   0.030204   0.037246   0.056628   0.070059   0.102763   0.118042   0.158553   0.178326 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000289c  0.000205c   0.074638   0.055813   0.031995   0.021153   0.033054   0.048229   0.045717   0.056723   0.063366    0.02019     0.0256   0.068142   0.035221   0.100498 
Dimensionality of Krylov space: 132

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.137868  -0.051474   0.002317   0.004582   0.005842   0.007790   0.009203   0.012381   0.017852   0.046591   0.064505   0.070277   0.072348   0.091100 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000257c  0.000197c   0.044609     0.0702   0.015303   0.016197   0.016685   0.016043   0.029715   0.025501    0.03439   0.045851   0.062745   0.015735   0.087212   0.084787 
Dimensionality of Krylov space: 146

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.170941  -0.128030   0.000140   0.001162   0.001583   0.002596   0.003119   0.003666   0.005224   0.005758   0.011500   0.015745   0.022573   0.036262 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000232c    0.0002c   0.019522   0.043538   0.008828   0.009684   0.008659   0.014744    0.01157   0.011592   0.020737   0.015359   0.022478   0.031961    0.03965   0.043122 
Dimensionality of Krylov space: 160

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.178221  -0.157268  -0.004284   0.000260   0.000499   0.000677   0.000781   0.000998   0.001351   0.001511   0.002345   0.003227   0.005952   0.007479 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000229c  0.000196c   0.008267   0.024249   0.014119   0.003383   0.005867   0.006188   0.007912    0.00815   0.008487   0.008497   0.012239   0.014427    0.01014   0.015003 
Dimensionality of Krylov space: 174

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179158  -0.166191  -0.015705   0.000049   0.000143   0.000157   0.000240   0.000277   0.000374   0.000458   0.000712   0.001040   0.002361   0.004578 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000208c  0.000204c   0.003207   0.015865    0.03126   0.002133   0.002279   0.002709   0.003798   0.003899   0.004268   0.004614    0.00623   0.005448   0.009733   0.005881 
Dimensionality of Krylov space: 188

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179405  -0.167897  -0.027434  -0.000049  -0.000003   0.000048   0.000079   0.000101   0.000127   0.000197   0.000253   0.000461   0.000915   0.002316 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
  0.00017c  0.000208c   0.002906   0.004616   0.016286   0.001111   0.001742   0.002289   0.001811   0.001967   0.002314    0.00213   0.003714   0.004147   0.004736   0.010311 
Dimensionality of Krylov space: 202

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179492  -0.168139  -0.030528  -0.000079  -0.000067  -0.000010   0.000013   0.000051   0.000052   0.000080   0.000132   0.000227   0.000442   0.000689 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000141c  0.000206c   0.002017   0.001608   0.006498  0.000884c    0.00155   0.001201    0.00238   0.001556   0.001577    0.00128   0.001277   0.002258   0.003973   0.002856 
Dimensionality of Krylov space: 215

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179522  -0.168185  -0.031071  -0.000110  -0.000091  -0.000052  -0.000022   0.000004   0.000032   0.000052   0.000099   0.000178   0.000183   0.000622 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000129c  0.000206c     0.0014  0.000829c   0.002773   0.001206  0.000863c   0.001013  0.000553c   0.001078  0.000781c  0.000827c  0.000726c   0.002354   0.001213   0.001188 
Dimensionality of Krylov space: 223

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179532  -0.168190  -0.031194  -0.000131  -0.000104  -0.000063  -0.000032  -0.000022   0.000013   0.000045   0.000097   0.000121   0.000175   0.000607 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000128c  0.000202c  0.000662c  0.000528c   0.001319  0.000702c  0.000885c  0.000489c   0.001089  0.000501c  0.000634c   0.00049c  0.000587c  0.000738c   0.00039c  0.000685c 
Dimensionality of Krylov space: 225

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179532  -0.168191  -0.031209  -0.000135  -0.000109  -0.000064  -0.000045  -0.000022   0.000011   0.000044   0.000097   0.000116   0.000175   0.000606 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000126c  0.000204c  0.000578c  0.000551c   0.001166  0.000651c  0.000827c  0.000391c  0.000649c  0.000438c  0.000478c  0.000405c  0.000585c  0.000478c  0.000381c   0.00069c 
Dimensionality of Krylov space: 226

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 -0.619478  -0.611826  -0.179532  -0.168191  -0.031219  -0.000135  -0.000109  -0.000064  -0.000045  -0.000023   0.000011   0.000044   0.000097   0.000116   0.000175   0.000606 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15         16 
 0.000126c  0.000204c  0.000575c  0.000496c  0.000867c   0.00065c  0.000828c   0.00036c  0.000623c  0.000461c  0.000504c    0.0004c  0.000602c  0.000498c  0.000378c   0.00069c 
Memory usage: 797.62 MiB
Date: Wed Aug  9 03:26:47 2023
