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

User:   aes38@compute-23
Date:   Wed Aug  9 01:21:05 2023
Arch:   x86_64
Pid:    204507
CWD:    /users/home/aes38/Rydberg/new/water/reallcao/fifthext
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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.137569   3.126259   3.185963   3.309297   3.544661   3.795609 

Residual maximum components:

         1          2          3          4          5          6 
  0.133665   0.631333    0.45919   0.523139     0.5944   0.693773 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.154687   1.527860   1.608869   1.873193   1.880343   1.965795 

Residual maximum components:

         1          2          3          4          5          6 
  0.030482   0.559519   0.309444   0.410424      0.418   0.323953 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.158709   0.789109   0.916621   0.956702   1.017601   1.267835 

Residual maximum components:

         1          2          3          4          5          6 
  0.014305   0.531919   0.312036   0.359855   0.559623   0.228249 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.159411   0.346627   0.467432   0.483623   0.864963   0.996647 

Residual maximum components:

         1          2          3          4          5          6 
  0.011835   0.400584   0.221391   0.351822   0.216391   0.470247 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.159681   0.142883   0.231446   0.299708   0.529342   0.575350 

Residual maximum components:

         1          2          3          4          5          6 
  0.005355   0.136867   0.161517   0.101115   0.336867   0.227589 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.159745   0.050505   0.102177   0.205257   0.324004   0.353708 

Residual maximum components:

         1          2          3          4          5          6 
  0.003783   0.076196   0.111053   0.096395   0.178446    0.13579 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.159762   0.016592   0.034941   0.141664   0.233976   0.249152 

Residual maximum components:

         1          2          3          4          5          6 
  0.001906   0.037168   0.062297   0.100017   0.083552   0.100306 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.159769   0.005439   0.012348   0.075351   0.136568   0.179733 

Residual maximum components:

         1          2          3          4          5          6 
  0.001029    0.02705   0.033733   0.065857   0.113615   0.075403 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6 
 -0.159772   0.001208   0.003909   0.028647   0.062368   0.094350 

Residual maximum components:

         1          2          3          4          5          6 
 0.000639c   0.011491   0.021019   0.046404   0.071285   0.126385 
Dimensionality of Krylov space: 59

Eigenvalues:

         1          2          3          4          5          6 
 -0.159772   0.000324   0.001168   0.008700   0.025872   0.038277 

Residual maximum components:

         1          2          3          4          5          6 
 0.000479c   0.006717   0.011936   0.036732   0.063849   0.061308 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000097   0.000325   0.002630   0.006929   0.014487 

Residual maximum components:

         1          2          3          4          5          6 
 0.000437c   0.003975   0.007267   0.022582   0.034129   0.046873 
Dimensionality of Krylov space: 69

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000027   0.000093   0.000730   0.001928   0.005104 

Residual maximum components:

         1          2          3          4          5          6 
 0.000446c   0.002012   0.003778   0.011263   0.013163   0.027774 
Dimensionality of Krylov space: 74

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000007   0.000021   0.000198   0.000386   0.001371 

Residual maximum components:

         1          2          3          4          5          6 
  0.00044c  0.000827c   0.001603    0.00486   0.005836   0.010795 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000005   0.000006   0.000053   0.000086   0.000366 

Residual maximum components:

         1          2          3          4          5          6 
 0.000359c  0.000873c  0.000745c   0.002257   0.003019   0.006284 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000005   0.000006   0.000011   0.000021   0.000099 

Residual maximum components:

         1          2          3          4          5          6 
 0.000343c  0.000864c  0.000724c   0.001184   0.001542   0.004285 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000003   0.000004   0.000005   0.000006   0.000025 

Residual maximum components:

         1          2          3          4          5          6 
 0.000341c  0.000671c  0.000779c  0.000888c  0.000708c   0.001636 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6 
 -0.159773   0.000003   0.000004   0.000005   0.000006   0.000006 

Residual maximum components:

         1          2          3          4          5          6 
  0.00034c   0.00066c  0.000751c  0.000784c  0.000701c  0.000781c 
Memory usage: 705.17 MiB
Date: Wed Aug  9 01:52:59 2023
