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

User:   aes38@compute-32
Date:   Thu Jul 13 17:56:27 2023
Arch:   x86_64
Pid:    3657748
CWD:    /users/home/aes38/Rydberg/new/ammonia/pbe/fd/tests
Python: 3.9.6
gpaw:   /users/home/aes38/fd-gmf/gpaw (c12862fe6a)
_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 
 -0.407266 

Residual maximum components:

         1 
  0.034466 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.408746 

Residual maximum components:

         1 
 0.004653c 
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 
 -0.399514 

Residual maximum components:

         1 
 0.008311c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.396104 

Residual maximum components:

         1 
 0.008363c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.395752 

Residual maximum components:

         1 
 0.008165c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.395757 

Residual maximum components:

         1 
 0.008217c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.395766 

Residual maximum components:

         1 
 0.008132c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.335624 

Residual maximum components:

         1 
  0.023426 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.336368 

Residual maximum components:

         1 
  0.00291c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.337149 

Residual maximum components:

         1 
 0.002413c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.337553 

Residual maximum components:

         1 
 0.002244c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.337602 

Residual maximum components:

         1 
 0.002231c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.276275 

Residual maximum components:

         1 
  0.010859 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.276643 

Residual maximum components:

         1 
 0.002723c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.277838 

Residual maximum components:

         1 
 0.003016c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.278448 

Residual maximum components:

         1 
 0.003088c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.278462 

Residual maximum components:

         1 
 0.003082c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.267744 

Residual maximum components:

         1 
  0.012139 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.268113 

Residual maximum components:

         1 
 0.003032c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.268444 

Residual maximum components:

         1 
 0.003063c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.268606 

Residual maximum components:

         1 
 0.003135c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259645 

Residual maximum components:

         1 
  0.012132 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.259984 

Residual maximum components:

         1 
 0.003116c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.260316 

Residual maximum components:

         1 
 0.003041c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.260502 

Residual maximum components:

         1 
 0.002988c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259412 

Residual maximum components:

         1 
  0.012237 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.259751 

Residual maximum components:

         1 
 0.003131c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259878 

Residual maximum components:

         1 
 0.003102c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259487 

Residual maximum components:

         1 
  0.012357 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.259826 

Residual maximum components:

         1 
 0.003155c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259946 

Residual maximum components:

         1 
 0.003158c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259976 

Residual maximum components:

         1 
 0.003095c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259191 

Residual maximum components:

         1 
  0.012644 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.259544 

Residual maximum components:

         1 
 0.003229c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.259643 

Residual maximum components:

         1 
 0.003212c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.257955 

Residual maximum components:

         1 
   0.01294 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.258321 

Residual maximum components:

         1 
 0.003329c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.258414 

Residual maximum components:

         1 
 0.003307c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.256330 

Residual maximum components:

         1 
  0.013336 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.256718 

Residual maximum components:

         1 
  0.00344c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.256805 

Residual maximum components:

         1 
 0.003467c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254969 

Residual maximum components:

         1 
   0.01357 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.255372 

Residual maximum components:

         1 
 0.003512c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.255458 

Residual maximum components:

         1 
 0.003517c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254313 

Residual maximum components:

         1 
  0.013628 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254722 

Residual maximum components:

         1 
 0.003539c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254809 

Residual maximum components:

         1 
 0.003487c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254155 

Residual maximum components:

         1 
  0.013626 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254566 

Residual maximum components:

         1 
 0.003542c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254655 

Residual maximum components:

         1 
 0.003501c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254181 

Residual maximum components:

         1 
  0.013597 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254591 

Residual maximum components:

         1 
 0.003529c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254683 

Residual maximum components:

         1 
 0.003527c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254221 

Residual maximum components:

         1 
  0.013607 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254629 

Residual maximum components:

         1 
 0.003526c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254722 

Residual maximum components:

         1 
 0.003457c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254230 

Residual maximum components:

         1 
  0.013539 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254635 

Residual maximum components:

         1 
 0.003504c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254726 

Residual maximum components:

         1 
 0.003539c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254204 

Residual maximum components:

         1 
  0.013555 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254613 

Residual maximum components:

         1 
 0.003519c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254173 

Residual maximum components:

         1 
  0.013568 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254581 

Residual maximum components:

         1 
 0.003518c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254152 

Residual maximum components:

         1 
  0.013451 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254557 

Residual maximum components:

         1 
 0.003499c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254137 

Residual maximum components:

         1 
  0.013444 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254544 

Residual maximum components:

         1 
 0.003507c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254131 

Residual maximum components:

         1 
  0.013507 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254537 

Residual maximum components:

         1 
 0.003508c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254087 

Residual maximum components:

         1 
  0.013453 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254490 

Residual maximum components:

         1 
 0.003498c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254068 

Residual maximum components:

         1 
  0.013409 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254472 

Residual maximum components:

         1 
 0.003486c 
|-------------------------------------------------------|
|             Davidson partial diagonalizer             |
|-------------------------------------------------------|

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

Eigenvalues:

         1 
 -0.254039 

Residual maximum components:

         1 
  0.013537 
Dimensionality of Krylov space: 2

Eigenvalues:

         1 
 -0.254448 

Residual maximum components:

         1 
 0.003515c 
Memory usage: 1.18 GiB
Date: Thu Jul 13 18:05:46 2023
