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

User:   aes38@compute-23
Date:   Wed Aug  9 01:21:17 2023
Arch:   x86_64
Pid:    204531
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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 
 -0.398570   2.814724   2.992229   3.042360   3.164787   3.213045   3.294355 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.016439   0.321821   0.447678   0.392476   0.403245   0.367079   0.381577 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399258   1.588488   1.730253   1.801315   1.984518   2.219785   2.686764 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.009922   0.245388   0.249699   0.335851   0.398433    0.42929   0.324294 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399478   0.970960   1.221229   1.354368   1.440373   1.459333   1.498707 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.008147   0.224716   0.242009   0.335958     0.2697   0.408038   0.393407 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399556   0.526196   0.763992   0.793317   0.874907   0.925773   0.974312 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003131   0.406515    0.22751   0.414724    0.37965   0.259333   0.252444 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399582   0.247136   0.372087   0.436288   0.512956   0.590037   0.743069 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001648   0.198862   0.214039   0.237371   0.149986   0.189361   0.171692 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399590   0.111794   0.171471   0.193705   0.256599   0.428609   0.617074 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001168   0.094088   0.114144   0.177448    0.14367   0.176511   0.151785 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399593   0.038229   0.058479   0.083504   0.136409   0.350823   0.513089 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000629c   0.064939   0.099214    0.06878   0.077252    0.17401   0.094813 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594   0.014481   0.024084   0.047176   0.093337   0.223330   0.433822 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000746c   0.050955   0.045413   0.075386   0.064546   0.142228   0.260514 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594   0.004661   0.007652   0.017944   0.045466   0.124212   0.138595 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000342c   0.022502   0.032664   0.051403    0.10144   0.113246   0.159724 
Dimensionality of Krylov space: 67

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594  -0.001588   0.002254   0.003843   0.010336   0.027454   0.087713 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000299c    0.02227   0.014587   0.029929    0.03401    0.03569   0.117159 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594  -0.003125   0.000601   0.001126   0.004115   0.010203   0.033904 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000243c   0.012491   0.008604   0.013367   0.016629   0.030806   0.052638 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594  -0.003841   0.000175   0.000376   0.001803   0.002904   0.009745 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000184c   0.013712   0.005047   0.009451   0.012807   0.023278   0.028061 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594  -0.004357   0.000040   0.000119   0.000709   0.000715   0.002763 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000152c   0.004883   0.003086   0.003137   0.009573   0.006424    0.01647 
Dimensionality of Krylov space: 91

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594  -0.004733  -0.000001   0.000045   0.000152   0.000230   0.000778 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000134c   0.004623   0.001666   0.002105   0.003851   0.003881   0.008494 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399594  -0.005721  -0.000087   0.000016   0.000043   0.000100   0.000243 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000127c   0.016289   0.005593    0.00121   0.002464   0.002534   0.004159 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399595  -0.008582  -0.002110   0.000002   0.000009   0.000044   0.000078 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000119c   0.009797   0.009212  0.000993c   0.001128   0.001568   0.002627 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399595  -0.009446  -0.002746  -0.000009   0.000000   0.000019   0.000033 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000113c    0.00419   0.003683  0.000744c  0.000424c   0.001169   0.00095c 
Dimensionality of Krylov space: 111

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399595  -0.009591  -0.002833  -0.000012  -0.000000   0.000007   0.000030 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000112c    0.00224   0.001649  0.000823c  0.000449c  0.000893c   0.00067c 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399595  -0.009637  -0.002854  -0.000012  -0.000000   0.000007   0.000029 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000118c   0.001483  0.000991c  0.000832c  0.000424c  0.000972c  0.000593c 
Dimensionality of Krylov space: 114

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.399595  -0.009656  -0.002860  -0.000012  -0.000000   0.000007   0.000029 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000119c  0.000949c  0.000629c  0.000781c  0.000417c  0.000971c  0.000593c 
Memory usage: 769.67 MiB
Date: Wed Aug  9 02:01:02 2023
