
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  23.6.1b1
 |___|_|             

User:   aes38@compute-63
Date:   Mon Jul 17 13:02:28 2023
Arch:   x86_64
Pid:    2139441
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/pbe/fd/firstext
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (f024f0dc2f)
_gpaw:  /users/home/aes38/fd-gmf/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (fd7e331516)
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 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.377355 

Residual maximum components:

         1 
  0.151371 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.413224 

Residual maximum components:

         1 
  0.027721 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.414305 

Residual maximum components:

         1 
   0.00465 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.414336 

Residual maximum components:

         1 
  0.002208 
Dimensionality of Krylov space: 5

Eigenvalues:

         1 
 -0.414342 

Residual maximum components:

         1 
 0.000142c 
Using target saddle point order of 1.
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.281808 

Residual maximum components:

         1 
  0.086934 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.296471 

Residual maximum components:

         1 
  0.017497 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.296845 

Residual maximum components:

         1 
  0.005589 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.296864 

Residual maximum components:

         1 
  0.001263 
Dimensionality of Krylov space: 5

Eigenvalues:

         1 
 -0.296866 

Residual maximum components:

         1 
 0.000381c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.298695 

Residual maximum components:

         1 
   0.00244 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.298695 

Residual maximum components:

         1 
  0.002409 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.298707 

Residual maximum components:

         1 
 0.000747c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.298190 

Residual maximum components:

         1 
 0.000957c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.298087 

Residual maximum components:

         1 
  0.001162 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.298087 

Residual maximum components:

         1 
  0.001158 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.298090 

Residual maximum components:

         1 
 0.000135c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.271692 

Residual maximum components:

         1 
  0.043551 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.274725 

Residual maximum components:

         1 
  0.002573 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.274741 

Residual maximum components:

         1 
  0.001196 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.274745 

Residual maximum components:

         1 
 0.000437c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.294356 

Residual maximum components:

         1 
   0.03123 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.296030 

Residual maximum components:

         1 
  0.010735 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.296093 

Residual maximum components:

         1 
   0.00273 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.296106 

Residual maximum components:

         1 
 0.000764c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.281753 

Residual maximum components:

         1 
   0.01777 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.282290 

Residual maximum components:

         1 
  0.007047 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.282318 

Residual maximum components:

         1 
  0.002735 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.282335 

Residual maximum components:

         1 
  0.001452 
Dimensionality of Krylov space: 5

Eigenvalues:

         1 
 -0.282339 

Residual maximum components:

         1 
  0.00026c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.282340 

Residual maximum components:

         1 
 0.000248c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.241272 

Residual maximum components:

         1 
  0.044347 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.244390 

Residual maximum components:

         1 
  0.003729 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.244422 

Residual maximum components:

         1 
  0.002422 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.244430 

Residual maximum components:

         1 
 0.000609c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.272571 

Residual maximum components:

         1 
  0.048522 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.276788 

Residual maximum components:

         1 
  0.006579 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.276813 

Residual maximum components:

         1 
  0.004101 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.276831 

Residual maximum components:

         1 
   0.00137 
Dimensionality of Krylov space: 5

Eigenvalues:

         1 
 -0.276834 

Residual maximum components:

         1 
 0.000172c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.253658 

Residual maximum components:

         1 
  0.027882 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.255045 

Residual maximum components:

         1 
  0.007412 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.255054 

Residual maximum components:

         1 
  0.007148 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.255126 

Residual maximum components:

         1 
 0.000807c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.255108 

Residual maximum components:

         1 
 0.000866c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.255126 

Residual maximum components:

         1 
  0.001011 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.255126 

Residual maximum components:

         1 
   0.00101 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.255130 

Residual maximum components:

         1 
 0.000277c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.246173 

Residual maximum components:

         1 
  0.045412 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.249165 

Residual maximum components:

         1 
  0.001864 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.249171 

Residual maximum components:

         1 
 0.000718c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.253369 

Residual maximum components:

         1 
  0.006371 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.253375 

Residual maximum components:

         1 
  0.005872 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.253441 

Residual maximum components:

         1 
   0.00198 
Dimensionality of Krylov space: 4

Eigenvalues:

         1 
 -0.253446 

Residual maximum components:

         1 
 0.000236c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250696 

Residual maximum components:

         1 
  0.004004 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250720 

Residual maximum components:

         1 
   0.00263 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250724 

Residual maximum components:

         1 
 0.000732c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247059 

Residual maximum components:

         1 
  0.045498 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250080 

Residual maximum components:

         1 
  0.001253 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250086 

Residual maximum components:

         1 
 0.000648c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250229 

Residual maximum components:

         1 
 0.000527c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.249958 

Residual maximum components:

         1 
  0.00049c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247914 

Residual maximum components:

         1 
  0.045603 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250959 

Residual maximum components:

         1 
   0.00173 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250965 

Residual maximum components:

         1 
 0.000801c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250124 

Residual maximum components:

         1 
  0.001017 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250124 

Residual maximum components:

         1 
  0.001016 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250127 

Residual maximum components:

         1 
 0.000574c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247851 

Residual maximum components:

         1 
  0.045493 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250878 

Residual maximum components:

         1 
  0.001181 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250884 

Residual maximum components:

         1 
 0.000628c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250615 

Residual maximum components:

         1 
 0.000683c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247668 

Residual maximum components:

         1 
  0.045578 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250705 

Residual maximum components:

         1 
  0.001246 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250711 

Residual maximum components:

         1 
 0.000645c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250745 

Residual maximum components:

         1 
 0.000841c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250696 

Residual maximum components:

         1 
 0.000727c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247620 

Residual maximum components:

         1 
  0.045516 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250647 

Residual maximum components:

         1 
   0.00151 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250654 

Residual maximum components:

         1 
 0.000681c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250701 

Residual maximum components:

         1 
 0.000666c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247613 

Residual maximum components:

         1 
  0.045534 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250641 

Residual maximum components:

         1 
  0.001212 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250647 

Residual maximum components:

         1 
 0.000668c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250667 

Residual maximum components:

         1 
  0.00048c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.247620 

Residual maximum components:

         1 
  0.045497 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.250648 

Residual maximum components:

         1 
  0.001542 
Dimensionality of Krylov space: 3

Eigenvalues:

         1 
 -0.250654 

Residual maximum components:

         1 
 0.000769c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

Davidson will target the 1 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 1

Eigenvalues:

         1 
 -0.250617 

Residual maximum components:

         1 
 0.000731c 
Memory usage: 2.02 GiB
Date: Mon Jul 17 14:23:49 2023
