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

User:   aes38@compute-22
Date:   Wed Aug  9 01:21:14 2023
Arch:   x86_64
Pid:    212323
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/fourthext
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 
 -0.369867   2.789813   2.914763   2.995137   3.145975   3.198741   3.308082 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.049228   0.317544   0.415434   0.524016   0.365916   0.378713   0.573691 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.373688   1.478231   1.665178   1.682016   1.777812   1.936315   2.572916 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.024976   0.323291   0.271654   0.214232   0.491267   0.398904   0.355726 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.374622   0.765954   0.990612   1.059878   1.571993   1.711273   1.815302 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.012619   0.349641   0.190929   0.216373   0.173038   0.293418    0.27444 
Dimensionality of Krylov space: 28

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.374960   0.362718   0.588882   0.613607   1.190052   1.420688   1.544977 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.004511    0.29087   0.222791   0.204767   0.262743    0.22903   0.204716 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375037   0.153761   0.270298   0.345451   0.780163   1.073545   1.291418 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.003259   0.149727   0.128121   0.193258   0.229392   0.227878   0.128689 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375067   0.062603   0.111035   0.226565   0.474915   0.780061   1.014228 

Residual maximum components:

         1          2          3          4          5          6          7 
   0.00222   0.071109   0.125324   0.099343   0.260216   0.195718   0.257401 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375080   0.025067   0.052356   0.133167   0.203871   0.522992   0.578255 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.001262   0.046937   0.103748   0.089688   0.170161   0.174112   0.182056 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375086   0.008460   0.021283   0.059181   0.104328   0.253291   0.349213 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000827c   0.036675   0.052426    0.05923   0.109792   0.089088   0.273284 
Dimensionality of Krylov space: 62

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375086   0.000831   0.007842   0.010702   0.036863   0.069526   0.216031 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000828c   0.015409    0.02773   0.034212   0.064211   0.067642   0.051116 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375087  -0.001011   0.001117   0.003680   0.010553   0.018500   0.189383 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000529c   0.014118   0.019103   0.020279   0.039468    0.06869   0.053884 
Dimensionality of Krylov space: 74

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375087  -0.002982  -0.001902   0.001162   0.002755   0.005712   0.158891 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000546c   0.014353   0.019069   0.010982   0.016995   0.022571   0.086689 
Dimensionality of Krylov space: 80

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.019782  -0.003153   0.000276   0.000955   0.001498   0.013034 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000361c   0.076431   0.015532   0.005043   0.008054   0.012373   0.084848 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.049104  -0.003580   0.000070   0.000323   0.000421   0.002154 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000355c   0.028133   0.004682   0.003699   0.005212   0.006165   0.016042 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.057439  -0.003741   0.000018   0.000095   0.000131   0.000595 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000387c   0.015738    0.00285   0.002358   0.002616    0.00383   0.008111 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.059147  -0.003817   0.000006   0.000028   0.000035   0.000167 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000395c   0.009003   0.002141  0.000947c    0.00144   0.001507   0.003487 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.059622  -0.003848   0.000004   0.000008   0.000008   0.000061 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000369c   0.006024   0.001323  0.000479c  0.000724c  0.000656c   0.002204 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.059778  -0.003860   0.000004   0.000006   0.000008   0.000025 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000334c   0.003109  0.000744c  0.000532c  0.000875c   0.00069c   0.001216 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.059838  -0.003860   0.000004   0.000006   0.000008   0.000015 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000301c   0.001927  0.000594c  0.000503c  0.000946c   0.00076c  0.000721c 
Dimensionality of Krylov space: 109

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.059862  -0.003860   0.000004   0.000006   0.000007   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000298c   0.001092  0.000669c  0.000535c  0.000942c   0.00078c  0.000464c 
Dimensionality of Krylov space: 110

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.375089  -0.059872  -0.003860   0.000004   0.000005   0.000007   0.000014 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000299c  0.000633c  0.000644c  0.000528c  0.000964c  0.000778c  0.000572c 
Memory usage: 771.72 MiB
Date: Wed Aug  9 02:03:46 2023
