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

User:   aes38@compute-81
Date:   Wed Aug  9 02:29:52 2023
Arch:   x86_64
Pid:    318873
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/secondext
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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.239359  -0.233049   2.505878   2.546392   2.586638   2.724150   2.792521 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.024808  0.000333c   0.259505   0.219693   0.234424   0.209619   0.252492 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241054  -0.233049   1.392744   1.420898   1.451495   1.545233   1.566993 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.015928  0.000328c   0.235588   0.253962   0.187024   0.170047   0.193801 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241661  -0.233049   0.990993   1.020818   1.084460   1.099175   1.230313 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.008157  0.000328c   0.169342   0.188886   0.164956   0.158742   0.319116 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241831  -0.233049   0.580657   0.600652   0.678416   0.767008   0.918055 

Residual maximum components:

         1          2          3          4          5          6          7 
    0.0047  0.000326c   0.226392   0.344613   0.233116   0.211238   0.110737 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241892  -0.233049   0.257864   0.308576   0.322846   0.581903   0.768697 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.00213  0.000326c   0.138648   0.182863   0.192871   0.126931   0.033278 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241907  -0.233049   0.124985   0.152386   0.165863   0.510045   0.575326 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001656  0.000333c   0.058703    0.11421   0.101023   0.108544   0.104639 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241912  -0.233049   0.059993   0.078570   0.087405   0.391702   0.478203 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001216  0.000334c   0.087865   0.117816   0.137955   0.105239   0.135958 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241916  -0.233049   0.023959   0.041546   0.042068   0.242018   0.381605 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000728c  0.000333c   0.036046   0.049934     0.0431   0.115151   0.154156 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241917  -0.233049   0.008434   0.014470   0.019393   0.147837   0.224986 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000277c  0.000329c   0.029219   0.036959   0.042772   0.069505   0.078259 
Dimensionality of Krylov space: 59

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.002230   0.004143   0.004791   0.100474   0.163394 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000133c  0.000328c   0.021833    0.02406    0.01693   0.036037   0.039907 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000584   0.001085   0.001697   0.070907   0.142783 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000183c  0.000327c   0.010495   0.009389   0.012429   0.101257   0.114652 
Dimensionality of Krylov space: 69

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000180   0.000387   0.000606   0.019895   0.109000 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000131c  0.000334c   0.005534   0.005226   0.006468   0.035962   0.031542 
Dimensionality of Krylov space: 74

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000065   0.000131   0.000188   0.007920   0.106260 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000116c  0.000335c   0.003425   0.002386    0.00384    0.03159   0.021764 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000022   0.000041   0.000055   0.002848   0.098163 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000117c  0.000337c   0.001741   0.001536   0.002272   0.014905   0.026739 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000006   0.000012   0.000017   0.000843   0.078182 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000117c  0.000339c  0.000637c  0.000809c   0.001231   0.007625   0.024999 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000005   0.000006   0.000010   0.000218   0.067466 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000119c  0.000337c  0.000802c  0.000763c   0.00071c   0.003029   0.018574 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000005   0.000006   0.000010   0.000055   0.060401 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00012c  0.000341c  0.000645c  0.000761c  0.000687c   0.001956   0.018629 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000005   0.000005   0.000010   0.000013   0.054750 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000122c  0.000343c  0.000713c  0.000626c  0.000659c  0.000781c   0.021467 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000005   0.000005   0.000010   0.000013   0.049012 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000122c  0.000342c  0.000624c    0.0007c  0.000674c  0.000764c   0.017282 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000005   0.000005   0.000010   0.000013   0.046393 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000122c  0.000343c  0.000624c   0.00067c  0.000686c  0.000805c    0.01051 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000005   0.000005   0.000010   0.000013   0.045588 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000122c  0.000341c   0.00064c  0.000659c  0.000685c  0.000811c   0.004927 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000004   0.000005   0.000010   0.000013   0.045474 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000122c  0.000342c  0.000649c   0.00065c  0.000672c  0.000817c   0.005456 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000004   0.000005   0.000010   0.000012   0.045222 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000122c  0.000341c  0.000627c  0.000674c  0.000683c  0.000796c   0.003299 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000004   0.000005   0.000010   0.000012   0.045127 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000123c  0.000341c  0.000578c  0.000674c  0.000685c   0.00079c   0.001711 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.241918  -0.233049   0.000004   0.000005   0.000010   0.000012   0.045097 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000123c  0.000338c  0.000607c  0.000678c  0.000687c   0.00074c  0.000845c 
Memory usage: 790.02 MiB
Date: Wed Aug  9 02:55:44 2023
