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

User:   aes38@compute-54
Date:   Wed Aug  9 02:30:48 2023
Arch:   x86_64
Pid:    443332
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/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 5 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 5

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   2.850418   3.096345   3.138408 

Residual maximum components:

         1          2          3          4          5 
 0.000319c  0.000435c   0.340207   0.339102   0.294234 
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   1.464050   1.536240   1.669477 

Residual maximum components:

         1          2          3          4          5 
 0.000313c  0.000436c   0.264565   0.298519   0.312586 
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.864120   0.884752   0.991008 

Residual maximum components:

         1          2          3          4          5 
 0.000292c  0.000442c   0.249388   0.208045    0.42658 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.438070   0.629733   0.663352 

Residual maximum components:

         1          2          3          4          5 
 0.000285c  0.000442c   0.143288   0.216061   0.091338 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.195745   0.242439   0.333641 

Residual maximum components:

         1          2          3          4          5 
 0.000282c  0.000438c   0.171988   0.184083   0.404776 
Dimensionality of Krylov space: 20

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.080881   0.093871   0.138697 

Residual maximum components:

         1          2          3          4          5 
 0.000283c  0.000434c   0.085116   0.072836   0.092063 
Dimensionality of Krylov space: 23

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.033211   0.047065   0.080011 

Residual maximum components:

         1          2          3          4          5 
   0.0003c  0.000434c   0.045858   0.044941   0.053178 
Dimensionality of Krylov space: 26

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.011944   0.016584   0.039463 

Residual maximum components:

         1          2          3          4          5 
 0.000293c  0.000434c   0.025875   0.029102   0.047151 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.003573   0.005156   0.012888 

Residual maximum components:

         1          2          3          4          5 
 0.000302c  0.000433c   0.023331   0.020029   0.035919 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.001102   0.001479   0.003596 

Residual maximum components:

         1          2          3          4          5 
 0.000294c  0.000428c   0.017674   0.014883   0.026765 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000316   0.000349   0.000908 

Residual maximum components:

         1          2          3          4          5 
 0.000306c  0.000426c   0.011299   0.004641   0.012815 
Dimensionality of Krylov space: 38

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000082   0.000096   0.000296 

Residual maximum components:

         1          2          3          4          5 
 0.000307c  0.000426c     0.0037   0.003299   0.004021 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000020   0.000024   0.000083 

Residual maximum components:

         1          2          3          4          5 
  0.00031c  0.000429c   0.001323   0.001739   0.002736 
Dimensionality of Krylov space: 44

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000006   0.000007   0.000026 

Residual maximum components:

         1          2          3          4          5 
 0.000317c  0.000434c  0.000567c  0.000777c   0.001745 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000006   0.000007   0.000008 

Residual maximum components:

         1          2          3          4          5 
 0.000294c  0.000434c  0.000606c  0.000778c  0.000925c 
Memory usage: 776.30 MiB
Date: Wed Aug  9 02:51:32 2023
