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

User:   aes38@compute-51
Date:   Wed Aug  9 02:27:59 2023
Arch:   x86_64
Pid:    409238
CWD:    /users/home/aes38/Rydberg/new/ammonia/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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.657300  -0.649538   2.665646   2.737194   2.889445   2.931413   2.963360   3.119061   3.228444 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.028932  0.000477c   0.307478   0.335328   0.377223   0.369629   0.316425   0.360969   0.317052 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.660180  -0.649538   1.404745   1.478595   1.535952   1.607307   1.649915   1.675205   1.803743 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.014598  0.000466c   0.290671   0.195119   0.279986   0.199853   0.274682   0.206634   0.255673 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.660923  -0.649538   0.727842   0.861939   0.877090   0.938816   1.043302   1.072491   1.607152 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.009287  0.000444c   0.204306   0.340799    0.33675   0.206892    0.30075   0.275915   0.197781 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661086  -0.649538   0.304025   0.396878   0.423113   0.496273   0.614985   0.646053   0.708460 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.005503  0.000424c   0.176837   0.210701    0.17929   0.142019   0.177203   0.128106   0.180625 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661151  -0.649538   0.111532   0.199148   0.210798   0.282586   0.315516   0.361766   0.405780 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.002253  0.000411c   0.122871    0.10932   0.169214   0.155121   0.227175   0.153566   0.344369 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661166  -0.649538   0.032841   0.080352   0.094275   0.114063   0.146858   0.152185   0.179452 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001581  0.000333c   0.072346   0.094307   0.063945   0.098731   0.083679   0.082402   0.093841 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661172  -0.649538  -0.000043   0.030212   0.041842   0.054799   0.079869   0.089260   0.143015 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000971c  0.000337c   0.046644   0.076657    0.04807   0.079802   0.070973   0.046335   0.061194 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661172  -0.649538  -0.026039   0.003749   0.016942   0.019619   0.031602   0.042590   0.063658 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000881c  0.000339c   0.053422   0.042791   0.026827   0.048673   0.044745    0.08216   0.060236 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661172  -0.649538  -0.067352  -0.015148   0.005200   0.006329   0.010361   0.019045   0.023256 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000696c  0.000339c   0.054361   0.034484   0.017732   0.020119   0.027563   0.033555   0.021943 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649538  -0.088256  -0.037339   0.001549   0.001728   0.002506   0.005362   0.016501 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000452c  0.000337c   0.030955   0.053504   0.013041    0.01093   0.011531   0.027123    0.02247 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649538  -0.094105  -0.056453   0.000350   0.000527   0.000711   0.001838   0.007880 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000285c  0.000335c   0.012302   0.020091   0.005715   0.006539   0.007055   0.013354   0.021633 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649538  -0.095760  -0.063089   0.000061   0.000131   0.000229   0.000596   0.002530 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000218c  0.000327c   0.006854   0.012979   0.002854   0.003775   0.004937   0.008842   0.014699 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649538  -0.096117  -0.065170  -0.000017   0.000028   0.000105   0.000149   0.001017 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000238c  0.000322c   0.003004   0.010141   0.002011   0.002255   0.002021   0.002754    0.00767 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649538  -0.096186  -0.066022  -0.000083  -0.000021   0.000046   0.000069   0.000535 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000195c  0.000318c    0.00192   0.005632   0.002697  0.000958c   0.001269   0.001044   0.003961 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649538  -0.096216  -0.066444  -0.000137  -0.000027   0.000029   0.000056   0.000406 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000195c  0.000305c   0.001291   0.004155    0.00131  0.000949c  0.000593c   0.00061c   0.001973 
Dimensionality of Krylov space: 116

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649539  -0.096228  -0.066605  -0.000162  -0.000029   0.000027   0.000055   0.000365 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000177c  0.000306c  0.000872c   0.002709   0.001251  0.000755c   0.00049c  0.000551c  0.000922c 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649539  -0.096228  -0.066667  -0.000175  -0.000029   0.000026   0.000054   0.000363 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000178c  0.000304c  0.000837c   0.001294  0.000998c   0.00076c  0.000425c  0.000473c   0.001122 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.661174  -0.649539  -0.096229  -0.066685  -0.000180  -0.000030   0.000026   0.000054   0.000348 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000175c  0.000306c  0.000787c  0.000688c  0.000758c  0.000719c  0.000396c  0.000514c   0.00085c 
Memory usage: 773.94 MiB
Date: Wed Aug  9 03:21:16 2023
