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

User:   aes38@compute-54
Date:   Wed Aug  9 02:30:48 2023
Arch:   x86_64
Pid:    443352
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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.036222   2.821214   2.899365   2.967558   3.034526   3.155623 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000417c   0.059527   0.334285   0.341825    0.31831   0.273415   0.406502 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.058100   1.482627   1.586552   1.608542   1.759987   1.837117 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000406c   0.025196   0.418533   0.316125   0.300368    0.42488   0.363466 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.063587   0.688612   0.991311   1.103779   1.190403   1.328324 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000414c    0.01705   0.478833   0.333484   0.289261   0.210081   0.207243 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.066790   0.138533   0.497873   0.618072   0.771422   0.957317 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000403c   0.016407   0.121899   0.219783   0.244559   0.281918   0.197336 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.068436   0.047070   0.249881   0.328640   0.544459   0.635494 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000366c   0.008287   0.070215   0.144945   0.178162   0.166872   0.183365 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069031   0.026128   0.114363   0.147548   0.300834   0.438456 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000319c   0.005824   0.044842   0.069743   0.085683   0.103851   0.237365 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069220   0.020856   0.047337   0.073968   0.128370   0.156634 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000306c   0.004296   0.018245   0.056198   0.065066   0.084569   0.167375 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069270   0.018734   0.020768   0.037442   0.067859   0.103655 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000304c   0.002203   0.023672    0.02787   0.045809    0.04145   0.065317 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069293   0.006277   0.015268   0.018028   0.029135   0.059236 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000307c   0.001615   0.020921   0.040958   0.023695   0.043268   0.057588 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069307   0.001377   0.004746   0.007830   0.010950   0.021682 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000303c  0.000926c   0.009154   0.033569   0.026032   0.030956   0.016572 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069308   0.000355   0.001514   0.002010   0.003003   0.020114 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000298c  0.000833c   0.005147   0.017392   0.011599   0.014774   0.011437 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069309   0.000080   0.000529   0.000580   0.000851   0.017387 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000293c  0.000855c    0.00268   0.007671   0.009154   0.008257   0.030014 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069310  -0.000020   0.000087   0.000210   0.000358   0.007171 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000298c  0.000752c   0.002012   0.002818   0.003124   0.004488   0.025073 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069311  -0.000072   0.000013   0.000067   0.000221   0.002549 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000299c  0.000676c   0.001281   0.001195   0.001934   0.002248   0.012762 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069311  -0.000094  -0.000005   0.000023   0.000174   0.000597 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000301c  0.000651c   0.001163   0.00096c   0.001257   0.001568   0.006129 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069311  -0.000104  -0.000011   0.000012   0.000121   0.000191 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000297c  0.000668c    0.00104  0.000924c  0.000466c   0.002121   0.001637 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069311  -0.000111  -0.000012   0.000012   0.000034   0.000172 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000297c  0.000677c  0.000886c  0.000947c   0.00049c   0.001272  0.000528c 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.101855  -0.069311  -0.000111  -0.000012   0.000009   0.000015   0.000171 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000296c  0.000672c  0.000837c  0.000954c  0.000553c  0.000498c  0.000397c 
Memory usage: 775.68 MiB
Date: Wed Aug  9 03:10:24 2023
