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

User:   aes38@compute-19
Date:   Wed Aug  9 01:18:17 2023
Arch:   x86_64
Pid:    216793
CWD:    /users/home/aes38/Rydberg/new/water/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 8 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.832513   3.012649   3.032626   3.267711   3.359135   3.527178   3.775275   4.076821 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.193372   0.529056   0.463043   0.476446   0.512765   0.566167   0.494168   0.709845 
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.875429   1.598656   1.676929   1.718983   1.830076   1.931837   2.097009   2.877083 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.047408   0.394688   0.343049   0.389456   0.332683   0.459053   0.295111   0.303207 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.879232   0.667066   0.833565   0.953705   1.087286   1.192559   1.340652   1.832130 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.017184   0.411784   0.234556   0.434045    0.39324   0.337445   0.367154   0.438427 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.879850   0.190648   0.364201   0.485933   0.544040   0.619180   0.847061   1.105097 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.008451   0.227222   0.244157   0.489823   0.315438   0.276366   0.197496   0.249945 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.879981   0.015738   0.114526   0.134386   0.263040   0.303778   0.615684   0.761121 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.004913   0.140089   0.131624   0.142876   0.200662   0.180516   0.233599   0.313654 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880014  -0.087466   0.013035   0.045830   0.085711   0.158498   0.306107   0.425390 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.002426   0.105192    0.06901    0.09547   0.117815   0.131334   0.177919   0.176017 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880023  -0.142544  -0.013960   0.012378   0.042443   0.077385   0.097878   0.171291 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001099   0.090567   0.049684   0.039737   0.028848   0.081143   0.174003    0.14771 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.190219  -0.067303   0.004215   0.021062   0.029623   0.044928   0.063191 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000385c   0.072468    0.09443   0.023392   0.074563   0.077412   0.040731   0.109257 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.223497  -0.122874   0.002092   0.006727   0.009266   0.022677   0.034821 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000317c    0.05076   0.060874   0.014261   0.027213   0.026864   0.055731   0.037248 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.236586  -0.136129   0.000930   0.002134   0.004747   0.005396   0.016584 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000301c   0.025395   0.019668   0.007228   0.012774   0.018818   0.027752   0.039271 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.240059  -0.139165   0.000276   0.000702   0.001426   0.002997   0.004480 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000278c   0.016207   0.012727   0.005185    0.01048    0.01635   0.019611   0.024105 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241060  -0.140117   0.000077   0.000179   0.000433   0.000897   0.003577 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000244c   0.007956    0.00833   0.003579   0.004225    0.00617   0.013941   0.007591 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241397  -0.140430   0.000017   0.000046   0.000116   0.000186   0.003293 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000233c   0.003946   0.004129   0.001373   0.002846   0.004761   0.005468   0.004823 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241524  -0.140549   0.000005   0.000015   0.000032   0.000051   0.002751 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000218c   0.002362   0.002009  0.000644c   0.001265   0.003279   0.003282    0.01434 
Dimensionality of Krylov space: 112

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241565  -0.140581   0.000002   0.000006   0.000010   0.000015   0.000772 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000238c   0.001304    0.00104  0.000687c   0.001049  0.000838c   0.001067   0.012454 
Dimensionality of Krylov space: 117

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241578  -0.140588  -0.000000   0.000002   0.000006   0.000010   0.000131 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000213c  0.000651c  0.000529c   0.00057c  0.000648c  0.000382c   0.00045c   0.004073 
Dimensionality of Krylov space: 118

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241578  -0.140588  -0.000000   0.000002   0.000006   0.000010   0.000021 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000212c  0.000634c  0.000404c  0.000588c  0.000643c  0.000423c  0.000644c   0.001949 
Dimensionality of Krylov space: 119

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.880026  -0.241578  -0.140588  -0.000000   0.000001   0.000003   0.000006   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000218c  0.000655c  0.000466c  0.000532c  0.000537c  0.000609c  0.000503c  0.000458c 
Memory usage: 708.79 MiB
Date: Wed Aug  9 02:00:35 2023
