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

User:   aes38@compute-22
Date:   Wed Aug  9 01:21:21 2023
Arch:   x86_64
Pid:    212321
CWD:    /users/home/aes38/Rydberg/new/ethylene/reallcao/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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.293512   2.379808   2.507352   2.657196   2.692860   2.737766   2.812987 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.047711   0.247364   0.270067   0.293641   0.237158   0.331459   0.355882 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.296546   1.324188   1.413231   1.505426   1.558152   2.206060   2.331780 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.018809   0.275773   0.298116   0.273668   0.202855    0.18515   0.234615 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297304   1.021562   1.146359   1.194783   1.224929   1.364572   1.442373 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.005155    0.24734   0.154663   0.141008   0.155917   0.270409   0.183282 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297413   0.849792   0.875725   0.998095   1.009932   1.029334   1.095507 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003022   0.166785   0.174055   0.117442   0.038309   0.205648   0.157957 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297437   0.531447   0.564162   0.692441   0.753554   0.913578   1.008476 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001366   0.213834   0.255005   0.135245    0.17255   0.152087   0.014276 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297442   0.281526   0.321042   0.337987   0.362965   0.783830   0.914813 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00078c   0.169747   0.159128   0.321465   0.195356   0.078109   0.057495 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297442   0.120420   0.140697   0.169642   0.191507   0.775970   0.790141 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000728c   0.074241   0.080434   0.141065   0.126186   0.077611   0.292717 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443   0.060304   0.070887   0.080885   0.120211   0.240868   0.496928 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000633c   0.067765   0.082683   0.088602   0.037774    0.06485   0.153446 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443   0.025582   0.028201   0.036407   0.057450   0.154647   0.256831 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000628c   0.042466   0.043758    0.05642   0.068917   0.024091    0.03923 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443   0.008126   0.010808   0.013379   0.020326   0.149685   0.247868 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000605c   0.042151   0.026307   0.027409   0.048633   0.016676   0.018661 
Dimensionality of Krylov space: 72

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443  -0.003224   0.002018   0.003444   0.005091   0.033188   0.148183 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00056c   0.018369    0.02053   0.021644   0.019721   0.053734   0.018841 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443  -0.005716  -0.000105   0.000957   0.001128   0.004851   0.128663 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000522c   0.011697   0.011355    0.00794   0.007715   0.014434   0.037814 
Dimensionality of Krylov space: 84

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443  -0.006836  -0.002396   0.000169   0.000345   0.000877   0.068761 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000414c   0.007427   0.013835   0.004448    0.00458   0.009477   0.091013 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443  -0.010675  -0.006971  -0.000028   0.000096   0.000192   0.005551 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000321c   0.029192   0.006295   0.002991   0.003487   0.003735   0.028066 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297443  -0.017605  -0.007145  -0.000073  -0.000047   0.000070   0.000689 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000287c   0.014144   0.003029    0.00139   0.002152   0.001871   0.007756 
Dimensionality of Krylov space: 102

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297444  -0.019141  -0.007189  -0.000099  -0.000075   0.000042   0.000185 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000272c   0.008864   0.001403   0.001198   0.001339   0.001126   0.003308 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297444  -0.019671  -0.007203  -0.000116  -0.000086   0.000035   0.000079 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000271c   0.004818  0.000673c   0.001239  0.000906c  0.000594c   0.001463 
Dimensionality of Krylov space: 111

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297444  -0.019919  -0.007204  -0.000124  -0.000088   0.000035   0.000055 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000269c   0.002715  0.000751c  0.000777c  0.000735c  0.000555c  0.000869c 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297444  -0.020002  -0.007204  -0.000125  -0.000089   0.000035   0.000054 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000268c   0.001526  0.000633c  0.000753c  0.000726c  0.000533c  0.000703c 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297444  -0.020032  -0.007204  -0.000126  -0.000090   0.000035   0.000054 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000264c   0.001175  0.000719c  0.000739c  0.000717c  0.000528c  0.000779c 
Dimensionality of Krylov space: 114

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.297444  -0.020045  -0.007205  -0.000126  -0.000090   0.000035   0.000054 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00026c   0.00082c  0.000615c  0.000732c  0.000698c  0.000532c  0.000777c 
Memory usage: 780.52 MiB
Date: Wed Aug  9 02:08:27 2023
