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

User:   aes38@compute-8
Date:   Wed Aug  9 01:18:25 2023
Arch:   x86_64
Pid:    247731
CWD:    /users/home/aes38/Rydberg/new/ammonia/reallcao/fifthext
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 10 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 10

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.813893   2.410255   2.471362   2.681430   2.877915   2.898071   3.009928   3.067474   3.162671   3.350992 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
   0.04407   0.295304   0.466961   0.428693   0.369548   0.398947   0.464634   0.360239   0.346586   0.385677 
Dimensionality of Krylov space: 20

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.817266   1.213374   1.409554   1.488067   1.564804   1.666752   1.721500   1.787119   2.022775   2.489496 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.016263   0.293009   0.265216    0.33351   0.338564   0.241283   0.220967   0.311303   0.463589   0.326722 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.817877   0.556715   0.629807   0.749716   0.813610   0.912394   0.993969   1.142236   1.358373   1.443682 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.007766    0.29581   0.281166    0.36378   0.301824   0.249901   0.341009   0.314796   0.218208   0.259063 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818002   0.147775   0.230689   0.263136   0.372780   0.404919   0.549370   0.620813   0.820165   1.040488 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.003039   0.141175   0.202146   0.257724   0.247455   0.286315   0.295047   0.183287   0.236505   0.252809 
Dimensionality of Krylov space: 50

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818034  -0.010405   0.024270   0.072507   0.127672   0.165796   0.226805   0.321603   0.433235   0.749036 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.002108   0.089064   0.124325   0.105593   0.123167   0.132957   0.148964   0.172109   0.176351   0.254942 
Dimensionality of Krylov space: 60

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818045  -0.082518  -0.057430  -0.001563   0.040394   0.059112   0.078616   0.136854   0.202688   0.304189 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  0.001364   0.066683   0.088072   0.057801    0.07218   0.075165    0.12211   0.124833   0.139646   0.202028 
Dimensionality of Krylov space: 70

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818051  -0.151373  -0.118041  -0.053827  -0.043806   0.014782   0.023648   0.049992   0.070897   0.114417 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000564c   0.065666   0.093122   0.101446   0.088763   0.033604   0.050979   0.063364   0.078682    0.10611 
Dimensionality of Krylov space: 79

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.203604  -0.160780  -0.144185  -0.075478  -0.001294   0.007140   0.017151   0.023313   0.041322 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000226c   0.038712    0.03323   0.083354   0.039872    0.01697   0.027403   0.036063   0.043415   0.070339 
Dimensionality of Krylov space: 88

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.221138  -0.167425  -0.165917  -0.080792  -0.004378   0.000545   0.003169   0.005647   0.009019 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000148c   0.027069   0.010099   0.023745   0.019499   0.012841   0.014899   0.016294   0.021132   0.028398 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.225215  -0.168525  -0.168368  -0.082465  -0.005604  -0.001466   0.000555   0.000884   0.001908 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
 0.000119c   0.018912   0.006574   0.006947   0.010123   0.007876   0.010443   0.008798   0.010371   0.016408 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.226304  -0.168953  -0.168836  -0.083066  -0.006122  -0.003393  -0.000007   0.000151   0.000407 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  8.4e-05c   0.007936   0.005775    0.00328   0.006387   0.007227   0.010456   0.003098   0.004631    0.00878 
Dimensionality of Krylov space: 115

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.226659  -0.169148  -0.168955  -0.083243  -0.006310  -0.004930  -0.000123   0.000037   0.000108 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  6.1e-05c    0.00267   0.002427   0.002505   0.002282    0.00258   0.007737   0.001939   0.001954   0.003146 
Dimensionality of Krylov space: 124

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.226746  -0.169205  -0.168991  -0.083283  -0.006384  -0.005713  -0.000166  -0.000013   0.000058 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  6.5e-05c   0.001879   0.001012   0.001332   0.001032   0.002216   0.004863   0.001415   0.001114   0.001042 
Dimensionality of Krylov space: 133

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.226774  -0.169218  -0.169005  -0.083294  -0.006415  -0.005979  -0.000183  -0.000029   0.000049 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  6.7e-05c    0.00104  0.000529c  0.000707c  0.000745c   0.001086   0.003659  0.000993c  0.000799c  0.000617c 
Dimensionality of Krylov space: 136

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.226785  -0.169219  -0.169006  -0.083294  -0.006429  -0.006048  -0.000188  -0.000031   0.000047 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  6.4e-05c   0.00062c  0.000469c  0.000677c  0.000627c   0.00065c   0.001331   0.00076c   0.00067c  0.000733c 
Dimensionality of Krylov space: 137

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10 
 -0.818053  -0.226785  -0.169219  -0.169006  -0.083294  -0.006431  -0.006068  -0.000190  -0.000031   0.000046 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10 
  6.4e-05c   0.00062c  0.000463c  0.000798c  0.000701c  0.000662c   0.00067c  0.000703c  0.000605c  0.000715c 
Memory usage: 772.71 MiB
Date: Wed Aug  9 02:07:19 2023
