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

User:   aes38@compute-21
Date:   Wed Aug  9 01:21:25 2023
Arch:   x86_64
Pid:    206852
CWD:    /users/home/aes38/Rydberg/new/ethylene/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 5 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 5

Eigenvalues:

         1          2          3          4          5 
  0.000001   2.374143   2.563229   2.590701   2.716003 

Residual maximum components:

         1          2          3          4          5 
 0.000324c   0.266166    0.31804   0.284621   0.348826 
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5 
  0.000001   1.338302   1.505464   2.014010   2.179683 

Residual maximum components:

         1          2          3          4          5 
 0.000326c   0.319448   0.219481   0.346236   0.134336 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.898963   1.090094   1.157078   1.204721 

Residual maximum components:

         1          2          3          4          5 
 0.000326c   0.318632   0.204401   0.181631   0.160051 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.668827   0.716944   0.823298   1.191252 

Residual maximum components:

         1          2          3          4          5 
 0.000325c   0.179578   0.199117   0.168911   0.119543 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.391562   0.493677   0.553185   1.112591 

Residual maximum components:

         1          2          3          4          5 
 0.000326c   0.416267   0.198478   0.219972   0.100671 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.141262   0.270827   0.289646   0.843898 

Residual maximum components:

         1          2          3          4          5 
 0.000322c   0.148695   0.192434   0.245958   0.140267 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.068044   0.108955   0.151827   0.621131 

Residual maximum components:

         1          2          3          4          5 
 0.000345c   0.081998   0.116948   0.105323   0.127895 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.025444   0.037699   0.067471   0.501950 

Residual maximum components:

         1          2          3          4          5 
 0.000354c   0.066667   0.079159   0.113617   0.095627 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.006523   0.012689   0.029936   0.346814 

Residual maximum components:

         1          2          3          4          5 
 0.000339c   0.026311    0.04571   0.059093   0.315154 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.002332   0.005256   0.012257   0.115038 

Residual maximum components:

         1          2          3          4          5 
 0.000326c    0.01267   0.024638   0.038224   0.066939 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000734   0.001460   0.003087   0.076695 

Residual maximum components:

         1          2          3          4          5 
  0.00033c   0.007962   0.018497      0.022   0.061481 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000166   0.000300   0.000633   0.024566 

Residual maximum components:

         1          2          3          4          5 
  0.00033c   0.004461   0.008111     0.0063   0.065052 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000036   0.000074   0.000156   0.004000 

Residual maximum components:

         1          2          3          4          5 
 0.000335c   0.002005   0.003726   0.004344   0.024638 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000009   0.000021   0.000047   0.000993 

Residual maximum components:

         1          2          3          4          5 
 0.000339c  0.000821c   0.001872   0.002521   0.010988 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000004   0.000009   0.000014   0.000215 

Residual maximum components:

         1          2          3          4          5 
 0.000345c  0.000755c   0.00081c   0.001148   0.004705 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000004   0.000005   0.000009   0.000045 

Residual maximum components:

         1          2          3          4          5 
 0.000349c   0.00058c  0.000856c  0.000833c   0.002154 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000005   0.000009   0.000013 

Residual maximum components:

         1          2          3          4          5 
 0.000347c   0.00061c  0.000863c  0.000792c   0.001484 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000005   0.000006   0.000009 

Residual maximum components:

         1          2          3          4          5 
 0.000348c  0.000514c  0.000869c  0.000751c  0.000798c 
Memory usage: 780.97 MiB
Date: Wed Aug  9 01:50:33 2023
