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

User:   aes38@compute-54
Date:   Wed Aug  9 02:30:41 2023
Arch:   x86_64
Pid:    443316
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/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 13 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.203989   2.702502   2.755594   2.831042   2.864388   2.917078   2.950548   3.021630   3.047860   3.164492   3.238780   3.347652 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000225c   0.062751   0.283446   0.406428   0.311921   0.401623   0.297582   0.332011   0.361747   0.435838   0.370751   0.319703    0.33578 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.217404   1.300788   1.327060   1.455679   1.477022   1.537787   1.573474   1.631333   1.688714   1.712940   1.881889   1.928978 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000221c   0.035783    0.28501   0.294107   0.253287    0.24192   0.308809   0.251733   0.295589   0.252058   0.280143   0.198039   0.351857 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.220713   0.591859   0.656950   0.739956   0.798172   0.822948   0.902831   0.959542   1.002917   1.102965   1.607681   1.724819 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000225c   0.018724   0.293442   0.224732   0.238946   0.393907   0.281333   0.285324   0.193144   0.304256   0.285829   0.178207   0.172934 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.221812   0.216158   0.263749   0.357222   0.428524   0.454420   0.522794   0.532340   0.567760   0.637783   0.851499   0.969465 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000226c   0.012117    0.25946   0.160547   0.183243    0.18941   0.160859     0.2028   0.148588   0.098061   0.236262   0.231971   0.244705 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222285   0.035645   0.083694   0.109614   0.132731   0.169970   0.206630   0.237311   0.258023   0.379480   0.480251   0.716984 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000231c   0.008137   0.144934   0.092707    0.18226    0.10589   0.165285   0.157232   0.095337   0.124775   0.141753   0.087617   0.029492 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222498  -0.039451   0.013827   0.015812   0.035650   0.065304   0.069225   0.121806   0.135187   0.154486   0.215996   0.504419 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000229c   0.004875   0.047618   0.057069   0.084501   0.066638   0.059414   0.071273   0.076828   0.093839   0.099983   0.209891   0.229975 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222596  -0.084149  -0.025046  -0.006665   0.002769   0.013209   0.028675   0.035051   0.047497   0.055376   0.060998   0.100837 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000242c   0.002697   0.054091   0.073003   0.041386   0.039888   0.036933   0.040427   0.082253   0.058903   0.051679   0.076807   0.080565 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222632  -0.125723  -0.071046  -0.039578  -0.019800  -0.000367   0.004128   0.006895   0.010313   0.018729   0.022842   0.066861 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000236c   0.001751   0.029755   0.064537   0.044327    0.04093   0.015935   0.023402   0.026018   0.031741   0.028952   0.034369   0.035497 
Dimensionality of Krylov space: 109

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222643  -0.151818  -0.131920  -0.096575  -0.059073  -0.006830  -0.003738  -0.001704   0.000395   0.005195   0.006220   0.020776 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
  0.00023c  0.000588c   0.022411   0.045226   0.041162    0.05069    0.03358   0.014446   0.011279   0.011744   0.019725   0.022342   0.036056 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222643  -0.162576  -0.159804  -0.123816  -0.112231  -0.053262  -0.012167  -0.003521  -0.001271   0.000964   0.001639   0.002884 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000229c  0.000524c   0.014008   0.016532    0.02409   0.044035   0.043079   0.026212   0.005339   0.007077   0.011816   0.010513   0.011262 
Dimensionality of Krylov space: 131

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222643  -0.163702  -0.162537  -0.130287  -0.128985  -0.068279  -0.023834  -0.003985  -0.002331   0.000225   0.000386   0.000709 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000226c   0.00052c   0.005368   0.009745   0.011326   0.020998   0.014607   0.017067   0.003528   0.006834   0.003752    0.00565   0.006656 
Dimensionality of Krylov space: 142

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222643  -0.163919  -0.163290  -0.131992  -0.131726  -0.071572  -0.027636  -0.004147  -0.003415   0.000050   0.000095   0.000222 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000233c  0.000514c   0.003396   0.005473   0.004909   0.006823   0.008481    0.00687   0.002521   0.006458   0.001853   0.002812   0.004066 
Dimensionality of Krylov space: 153

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222644  -0.163982  -0.163484  -0.132285  -0.132198  -0.072468  -0.028269  -0.004275  -0.003977   0.000013   0.000027   0.000092 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000216c  0.000473c   0.001426   0.002672     0.0019   0.003102   0.005103   0.002928   0.002963    0.00315   0.001171  0.000963c   0.001731 
Dimensionality of Krylov space: 163

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222644  -0.164003  -0.163545  -0.132349  -0.132302  -0.072804  -0.028395  -0.004414  -0.004093   0.000001   0.000022   0.000053 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
   0.0002c  0.000442c  0.000788c   0.001458   0.001093   0.001456   0.003618   0.001449   0.002628   0.001343  0.000415c  0.000812c   0.001223 
Dimensionality of Krylov space: 171

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222644  -0.164004  -0.163565  -0.132360  -0.132326  -0.072902  -0.028404  -0.004474  -0.004116   0.000000   0.000020   0.000042 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000198c  0.000346c  0.000556c  0.000814c  0.000648c  0.000663c   0.001665   0.001365   0.001526  0.000776c  0.000541c  0.000717c  0.000682c 
Dimensionality of Krylov space: 174

Eigenvalues:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 -0.249211  -0.222644  -0.164005  -0.163566  -0.132361  -0.132326  -0.072937  -0.028423  -0.004498  -0.004120   0.000000   0.000020   0.000040 

Residual maximum components:

         1          2          3          4          5          6          7          8          9         10         11         12         13 
 0.000195c  0.000342c  0.000572c  0.000745c  0.000722c  0.000611c  0.000936c  0.000723c  0.000921c    0.0005c  0.000538c  0.000815c  0.000577c 
Memory usage: 775.94 MiB
Date: Wed Aug  9 03:27:48 2023
