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

User:   aes38@compute-51
Date:   Wed Aug  9 02:28:11 2023
Arch:   x86_64
Pid:    409245
CWD:    /users/home/aes38/Rydberg/new/ethylene/complex/lcao/firstext
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 
 -0.409948  -0.146026   2.456808   2.525566   2.558461   2.653535   2.705846 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00042c   0.422542   0.235475    0.29413    0.28048   0.226358   0.225919 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.326663   1.314261   1.352473   1.487414   1.829332   2.381712 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000417c   0.180404   0.207561   0.308204     0.2288    0.33393   0.214721 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.362432   0.839984   1.017914   1.041394   1.206253   1.767578 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000416c   0.091544   0.217387   0.162521   0.214427    0.29805   0.242022 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.376999   0.460595   0.825496   0.878220   0.925375   1.105016 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000418c   0.033783   0.201944   0.136491   0.117085   0.249895   0.210936 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381416   0.415233   0.448841   0.616647   0.651101   0.676773 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00042c   0.008518   0.139715   0.189508   0.093607   0.321125   0.092093 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381827   0.211694   0.224716   0.377802   0.498104   0.588621 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000432c   0.005056   0.134497   0.091592   0.194838   0.108367   0.050885 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381928   0.097207   0.110591   0.198200   0.287569   0.573461 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000446c   0.003486    0.06547   0.101368   0.132301   0.236589   0.048576 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381963   0.031925   0.048149   0.065294   0.127128   0.555718 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000444c   0.002156   0.071611   0.069398   0.058968   0.089082   0.092528 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381976   0.010561   0.021953   0.031055   0.062458   0.419203 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000441c   0.001024   0.039922   0.046118   0.062935   0.064602   0.203132 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381980   0.004011   0.006729   0.009522   0.021811   0.232625 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00043c   0.00038c   0.025364   0.026164   0.033494   0.037684   0.079646 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381981   0.001418   0.001561   0.002825   0.009658   0.175945 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.0004c  0.000255c   0.013905   0.013052   0.023088   0.021807   0.045355 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381981   0.000363   0.000549   0.001048   0.003301   0.139337 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000397c  0.000183c   0.006045   0.006298   0.011791   0.017876   0.058992 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381981  -0.000021   0.000250   0.000432   0.000813   0.095728 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00039c  0.000194c   0.003291   0.002435   0.004976   0.007493   0.038073 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000101   0.000129   0.000214   0.000412   0.074575 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000375c  0.000185c   0.001764   0.003522    0.00238   0.002226   0.032647 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000127   0.000039   0.000172   0.000349   0.069935 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000384c  0.000154c   0.001112    0.00222  0.000905c   0.001598   0.010158 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137   0.000012   0.000168   0.000335   0.068410 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000382c  0.000203c  0.000618c   0.001509  0.000614c    0.00102   0.006953 
Dimensionality of Krylov space: 93

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137   0.000002   0.000166   0.000330   0.067759 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000384c  0.000146c  0.000621c   0.001029  0.000747c  0.000441c   0.004824 
Dimensionality of Krylov space: 95

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000330   0.067431 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000384c  0.000146c  0.000629c  0.000427c  0.000529c  0.000383c   0.004277 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.067276 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000393c  0.000146c   0.00063c  0.000465c  0.000504c  0.000384c   0.003692 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.067146 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000394c  0.000149c   0.00062c  0.000441c  0.000498c  0.000386c   0.003386 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.066831 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000398c  0.000154c  0.000615c  0.000449c  0.000511c  0.000385c   0.006733 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.045863 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000397c  0.000155c  0.000615c   0.00045c  0.000513c  0.000385c    0.04987 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.015051 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000397c  0.000151c  0.000622c  0.000449c  0.000514c  0.000382c   0.028716 
Dimensionality of Krylov space: 101

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.004313 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00039c  0.000145c  0.000629c  0.000449c  0.000503c  0.000384c   0.019526 
Dimensionality of Krylov space: 102

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000329   0.001164 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000393c  0.000153c  0.000621c  0.000449c  0.000506c  0.000396c   0.007897 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000165   0.000318   0.000362 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000394c  0.000123c  0.000609c  0.000456c  0.000507c   0.002313    0.00402 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000137  -0.000001   0.000086   0.000165   0.000330 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000395c  0.000154c  0.000605c  0.000352c   0.003481  0.000503c  0.000356c 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000138  -0.000002   0.000014   0.000165   0.000330 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000395c  0.000144c  0.000622c   0.00042c   0.001829  0.000501c  0.000374c 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.409948  -0.381982  -0.000138  -0.000008  -0.000000   0.000165   0.000329 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000395c   0.00015c  0.000638c    0.0008c  0.000421c  0.000496c  0.000385c 
Memory usage: 783.94 MiB
Date: Wed Aug  9 03:22:09 2023
