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

User:   aes38@compute-18
Date:   Wed Aug  9 01:18:22 2023
Arch:   x86_64
Pid:    212357
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/firstext
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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.252485   2.791704   2.879390   2.988604   3.076637   3.378237 

Residual maximum components:

         1          2          3          4          5          6 
  0.072397   0.367126   0.510547   0.381332   0.421927   0.509077 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.256342   1.547601   1.588306   1.682057   1.876946   1.977263 

Residual maximum components:

         1          2          3          4          5          6 
  0.049629   0.415126   0.259728    0.25821   0.273308   0.440074 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.258262   0.867424   0.985579   1.076604   1.092632   1.228373 

Residual maximum components:

         1          2          3          4          5          6 
   0.02774   0.398966   0.203413   0.240063   0.282758   0.191228 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.259441   0.486664   0.650690   0.705951   0.795257   0.950014 

Residual maximum components:

         1          2          3          4          5          6 
  0.015771   0.423125   0.253173   0.202666   0.305916   0.186054 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.259802   0.237337   0.414121   0.431549   0.571339   0.681829 

Residual maximum components:

         1          2          3          4          5          6 
   0.00653   0.228572   0.240678    0.18953   0.164981    0.19594 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.259939   0.091250   0.184979   0.300787   0.369510   0.448710 

Residual maximum components:

         1          2          3          4          5          6 
  0.004605   0.105013   0.119859   0.148219   0.170352   0.156158 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.259984   0.037409   0.064799   0.220788   0.225380   0.365806 

Residual maximum components:

         1          2          3          4          5          6 
  0.002764   0.074592   0.103788   0.099462   0.097291    0.11073 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.259992   0.011335   0.020719   0.065840   0.114137   0.272495 

Residual maximum components:

         1          2          3          4          5          6 
  0.00088c   0.043638   0.057256   0.079272   0.116214   0.040049 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5          6 
 -0.259992   0.003254   0.007541   0.023723   0.044090   0.257221 

Residual maximum components:

         1          2          3          4          5          6 
 0.000873c   0.016748   0.035792   0.087633   0.079112   0.092778 
Dimensionality of Krylov space: 58

Eigenvalues:

         1          2          3          4          5          6 
 -0.259992   0.000938   0.002197   0.008395   0.015020   0.178680 

Residual maximum components:

         1          2          3          4          5          6 
 0.000876c    0.00912   0.018947   0.030678   0.039355   0.094541 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6 
 -0.259992   0.000268   0.000548   0.003150   0.005744   0.102071 

Residual maximum components:

         1          2          3          4          5          6 
 0.000871c   0.004638   0.007441   0.018704   0.035608   0.151695 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000085   0.000165   0.001039   0.001658   0.019719 

Residual maximum components:

         1          2          3          4          5          6 
 0.000796c   0.002208   0.004702   0.009224   0.017438   0.059264 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000023   0.000056   0.000288   0.000461   0.004942 

Residual maximum components:

         1          2          3          4          5          6 
 0.000781c   0.001227   0.002197     0.0046   0.006865   0.023582 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000007   0.000019   0.000107   0.000146   0.001973 

Residual maximum components:

         1          2          3          4          5          6 
 0.000725c  0.000831c   0.001353   0.002674   0.003617   0.015947 
Dimensionality of Krylov space: 82

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000005   0.000007   0.000034   0.000043   0.000585 

Residual maximum components:

         1          2          3          4          5          6 
 0.000714c  0.000706c  0.000929c   0.001353   0.001976   0.006436 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000005   0.000007   0.000013   0.000014   0.000160 

Residual maximum components:

         1          2          3          4          5          6 
 0.000719c  0.000702c  0.000673c  0.000794c   0.001178   0.004095 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000005   0.000006   0.000007   0.000012   0.000056 

Residual maximum components:

         1          2          3          4          5          6 
 0.000718c   0.00072c  0.000886c  0.000727c  0.000737c   0.002266 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000005   0.000006   0.000007   0.000010   0.000022 

Residual maximum components:

         1          2          3          4          5          6 
 0.000717c  0.000714c  0.000878c  0.000719c   0.001175   0.001194 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6 
 -0.259993   0.000002   0.000005   0.000006   0.000007   0.000013 

Residual maximum components:

         1          2          3          4          5          6 
 0.000669c  0.000615c  0.000705c  0.000802c  0.000726c  0.000562c 
Memory usage: 765.52 MiB
Date: Wed Aug  9 01:55:31 2023
