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

User:   aes38@compute-61
Date:   Wed Aug  9 02:28:06 2023
Arch:   x86_64
Pid:    287700
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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 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 
 -0.701082  -0.698280   2.712523   2.774303   2.852478   2.930930   2.966976   3.014059   3.037017   3.113444   3.145766   3.182603   3.287120   3.337781   3.442718 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.006034  0.000331c   0.376704   0.364939   0.292751   0.335148   0.387732   0.306803   0.373833   0.368855   0.281088   0.327476   0.437181   0.327252    0.32843 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701208  -0.698280   1.553708   1.607657   1.627553   1.637908   1.705219   1.785294   1.926980   1.935513   1.972959   2.071725   2.232407   2.375205   2.793315 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.004044  0.000312c    0.23798   0.291447   0.393004   0.180089   0.257473   0.285652   0.299803   0.294177   0.216466   0.351364   0.493432   0.293275   0.621281 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701238  -0.698280   0.835209   0.939671   1.032944   1.085159   1.125911   1.142980   1.152650   1.177428   1.247800   1.272521   1.318817   1.510030   1.688418 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.003581  0.000307c   0.328097   0.194002   0.190122     0.2425   0.167436   0.260181   0.176152   0.210498   0.191458   0.155124   0.175554   0.704422   0.277029 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701248  -0.698280   0.367030   0.489911   0.539260   0.702151   0.815643   0.857448   0.921415   0.930322   1.003551   1.039615   1.071573   1.158206   1.188827 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
   0.00137  0.000308c   0.250774   0.251785   0.239139   0.165614   0.160212   0.225867   0.187218   0.158641   0.133276   0.168535   0.123866    0.12861   0.113557 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701252  -0.698280   0.161245   0.197772   0.298292   0.351940   0.427175   0.445994   0.493500   0.533840   0.586612   0.655659   0.703685   0.723450   0.932329 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000615c  0.000313c   0.124542   0.202118    0.13935   0.385539   0.278885   0.194801   0.211186   0.205023   0.206684   0.296842   0.144813   0.207672   0.203718 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701253  -0.698280   0.043131   0.054857   0.091268   0.131724   0.190646   0.232347   0.256374   0.275092   0.342211   0.411951   0.416420   0.504526   0.824519 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  0.00032c  0.000318c    0.13004   0.125692   0.109081   0.088971    0.09559   0.102331   0.158312    0.10565   0.124136    0.13695   0.127663   0.167484    0.27769 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701253  -0.698280  -0.072386  -0.004379   0.031650   0.043017   0.087967   0.105488   0.110430   0.133878   0.149397   0.201176   0.251771   0.298513   0.497590 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000254c  0.000337c   0.130034   0.092353   0.049803   0.058374   0.076705   0.071499   0.072614   0.083991   0.094991   0.088937   0.107895   0.092259   0.029041 
Dimensionality of Krylov space: 110

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701253  -0.698280  -0.156150  -0.070116   0.001663   0.009182   0.025109   0.036850   0.054490   0.058976   0.075575   0.085129   0.149044   0.222918   0.478121 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000188c  0.000341c   0.140714   0.127837   0.037873   0.040985   0.052591   0.061952   0.059303   0.058772   0.094205   0.060742   0.135843   0.070437   0.129635 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701253  -0.698280  -0.312862  -0.169574  -0.015016  -0.006493   0.005043   0.009535   0.015325   0.019253   0.029262   0.034405   0.047253   0.122764   0.177046 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 0.000119c  0.000358c   0.081122    0.12606   0.030189   0.033314    0.04179   0.033225   0.026861   0.037834   0.052999   0.065597    0.08356   0.121898   0.083037 
Dimensionality of Krylov space: 136

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.396523  -0.306394  -0.038166  -0.031306  -0.007568  -0.002850   0.003440   0.003672   0.007869   0.009939   0.011685   0.020312   0.051091 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  7.5e-05c  0.000337c   0.055541   0.122911   0.018541   0.043789   0.027492   0.019762   0.017701   0.016451   0.026466   0.038448   0.032129   0.038928   0.053834 
Dimensionality of Krylov space: 149

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.421355  -0.397178  -0.055504  -0.039629  -0.036690  -0.014466   0.000410   0.000957   0.002111   0.002762   0.003476   0.006302   0.012597 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  7.4e-05c  0.000305c   0.029332   0.069987    0.05306   0.015946   0.057693   0.045968   0.010379   0.010015   0.015162   0.022123   0.014692   0.030409   0.055814 
Dimensionality of Krylov space: 162

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.428012  -0.421482  -0.080899  -0.060291  -0.039640  -0.030247  -0.000608   0.000234   0.000550   0.000789   0.001045   0.001695   0.002126 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  7.2e-05c  0.000279c    0.01649   0.023045   0.024842   0.038284   0.004978   0.031044   0.006087   0.004791   0.006023    0.01075   0.008442   0.014774   0.010817 
Dimensionality of Krylov space: 175

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.429882  -0.425555  -0.087778  -0.074227  -0.039770  -0.034524  -0.001865  -0.000343   0.000137   0.000200   0.000242   0.000402   0.000562 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  6.8e-05c  0.000261c   0.007795    0.00799   0.012813   0.022526    0.00287    0.01435   0.013446   0.005362   0.002488   0.003862   0.006396   0.005593   0.006521 
Dimensionality of Krylov space: 188

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.430378  -0.426304  -0.089389  -0.078632  -0.039823  -0.035800  -0.007828  -0.001910   0.000035   0.000051   0.000067   0.000115   0.000152 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  6.6e-05c  0.000266c   0.002678    0.00388   0.007395   0.008832    0.00152   0.005455   0.021655   0.011372   0.001255   0.001863   0.002709   0.002372   0.002669 
Dimensionality of Krylov space: 201

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.430464  -0.426493  -0.089874  -0.079583  -0.039848  -0.036151  -0.011040  -0.004918   0.000009   0.000015   0.000021   0.000038   0.000056 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  6.2e-05c  0.000259c   0.001291   0.001949   0.002681   0.005017  0.000982c   0.003203    0.01067   0.009397  0.000879c  0.000896c   0.001202   0.001237   0.001434 
Dimensionality of Krylov space: 211

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.430483  -0.426547  -0.089974  -0.079838  -0.039850  -0.036260  -0.011669  -0.005593   0.000006   0.000007   0.000012   0.000015   0.000032 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  5.7e-05c   0.00026c  0.000982c   0.001157   0.001277   0.002518  0.000893c   0.001786   0.004127   0.004601  0.000642c  0.000634c   0.001249  0.000621c  0.000731c 
Dimensionality of Krylov space: 218

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.430486  -0.426566  -0.089995  -0.079930  -0.039851  -0.036294  -0.011812  -0.005723   0.000002   0.000005   0.000006   0.000014   0.000031 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  5.6e-05c  0.000245c  0.000642c  0.000638c   0.001386   0.001547  0.000892c   0.001184   0.001389   0.001446  0.000593c  0.000497c  0.000621c  0.000786c  0.000637c 
Dimensionality of Krylov space: 223

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
 -0.701254  -0.698280  -0.430487  -0.426566  -0.090011  -0.079966  -0.039851  -0.036309  -0.011845  -0.005755   0.000002   0.000005   0.000006   0.000013   0.000030 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13         14         15 
  5.3e-05c  0.000235c  0.000661c  0.000585c  0.000617c  0.000954c  0.000809c  0.000718c  0.000692c  0.000855c  0.000593c  0.000558c  0.000666c  0.000651c  0.000666c 
Memory usage: 780.72 MiB
Date: Wed Aug  9 04:02:31 2023
