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

User:   aes38@compute-75
Date:   Wed Aug  9 02:27:56 2023
Arch:   x86_64
Pid:    233238
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/thirdext
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 11 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.918492  -0.907204   3.054297   3.159142   3.227374   3.322740   3.440313   3.513475   3.561839   3.765661   3.899606 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.045061   0.00034c   0.499731   0.410482   0.495939   0.372734   0.537507   0.553599   0.504039   0.560103   0.509226 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.919899  -0.907204   1.536022   1.595180   1.663629   1.733015   1.777824   1.820497   1.931692   1.978420   2.094865 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.016955  0.000322c   0.359103   0.349876   0.328519   0.311789   0.316512   0.291151     0.2921   0.341404   0.353978 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920352  -0.907204   0.723133   0.833144   0.881826   0.933061   0.983005   1.031088   1.147442   1.277120   1.369755 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.008092  0.000323c   0.301415   0.232822   0.302871   0.325806   0.281121   0.323302   0.276343   0.246012    0.34009 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920460  -0.907204   0.274279   0.332618   0.372094   0.426673   0.508138   0.544224   0.644744   0.923559   0.931910 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.004385  0.000325c   0.198303   0.160731   0.258882    0.33813   0.228859   0.209803   0.150664   0.177014   0.330013 
Dimensionality of Krylov space: 51

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920484  -0.907204   0.065006   0.107070   0.142567   0.172557   0.208417   0.259630   0.280515   0.632290   0.657706 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.002776  0.000323c   0.131108   0.119704   0.136672   0.114664   0.096485   0.164873   0.191339    0.24953   0.359693 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920492  -0.907204  -0.025571  -0.011988   0.035633   0.063307   0.089704   0.111735   0.137691   0.198376   0.351691 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.001437  0.000325c   0.069523   0.111231   0.094486   0.054176    0.10382   0.133846   0.087582   0.143112   0.251639 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.089215  -0.064131   0.001435   0.030272   0.040702   0.060650   0.079676   0.095754   0.188930 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00046c   0.00033c   0.096095    0.07098   0.052564   0.043093   0.058425   0.076015   0.047751   0.084318   0.066635 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.161870  -0.114825  -0.016813   0.012800   0.022726   0.026721   0.036385   0.039795   0.115764 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000413c  0.000325c   0.072316   0.061831   0.055977   0.037739   0.032773   0.045886    0.06172   0.036464   0.066228 
Dimensionality of Krylov space: 89

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.208461  -0.148785  -0.061715   0.002696   0.004974   0.010661   0.012226   0.023403   0.051226 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000345c  0.000362c   0.059995   0.049312   0.095794   0.031374   0.034169   0.037094   0.027069   0.055541   0.065485 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.240497  -0.172034  -0.132000  -0.013039   0.001305   0.003808   0.004181   0.009373   0.035352 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000326c  0.000357c   0.041594   0.048124    0.05465   0.045665   0.009023   0.021049   0.014996    0.02883   0.039963 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.253216  -0.206268  -0.157209  -0.073105   0.000355   0.001158   0.001395   0.003064   0.009996 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000244c  0.000339c   0.024978   0.058553   0.027905   0.076828   0.005765   0.009221   0.010272   0.017275   0.025881 
Dimensionality of Krylov space: 116

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.256661  -0.231194  -0.161117  -0.114607   0.000098   0.000343   0.000416   0.000946   0.002341 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
  0.00023c  0.000311c   0.012371   0.027518   0.012266   0.032431   0.003113   0.005363   0.006319   0.011262   0.015021 
Dimensionality of Krylov space: 125

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257349  -0.235911  -0.162002  -0.122022   0.000025   0.000090   0.000122   0.000274   0.000625 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000208c  0.000311c   0.003922    0.01606   0.005341   0.014593   0.001528   0.003197   0.002881   0.006915   0.006236 
Dimensionality of Krylov space: 134

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257488  -0.236941  -0.162240  -0.123403   0.000005   0.000010   0.000037   0.000068   0.000157 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000171c  0.000303c   0.002827   0.006258   0.002663    0.00558  0.000868c   0.001285   0.001622   0.002984   0.003714 
Dimensionality of Krylov space: 142

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257545  -0.237196  -0.162311  -0.123671  -0.000023   0.000005   0.000007   0.000019   0.000039 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000161c  0.000309c    0.00184   0.002753   0.001745   0.002775   0.001443   0.00078c   0.001168    0.00148   0.001681 
Dimensionality of Krylov space: 150

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257563  -0.237279  -0.162334  -0.123739  -0.000042  -0.000005   0.000004   0.000005   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000155c  0.000299c  0.000988c   0.001694   0.001187   0.001371   0.00099c   0.00056c  0.000613c  0.000808c  0.000794c 
Dimensionality of Krylov space: 153

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257564  -0.237305  -0.162341  -0.123754  -0.000043  -0.000005   0.000003   0.000005   0.000010 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000162c  0.000296c  0.000968c   0.001117  0.000798c  0.000921c  0.000893c  0.000588c  0.000758c  0.000781c   0.001006 
Dimensionality of Krylov space: 155

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257564  -0.237316  -0.162341  -0.123757  -0.000045  -0.000005   0.000003   0.000005   0.000006 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000166c  0.000293c  0.000949c  0.000692c  0.000761c  0.000707c    0.00132  0.000529c  0.000738c  0.000785c  0.000462c 
Dimensionality of Krylov space: 156

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11 
 -0.920495  -0.907204  -0.257564  -0.237316  -0.162341  -0.123757  -0.000052  -0.000006   0.000003   0.000005   0.000006 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11 
 0.000164c  0.000292c  0.000929c  0.000627c  0.000726c  0.000709c  0.000602c  0.000435c  0.000771c  0.000719c  0.000397c 
Memory usage: 727.75 MiB
Date: Wed Aug  9 03:26:12 2023
