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

User:   aes38@compute-87
Date:   Wed Aug  9 02:30:05 2023
Arch:   x86_64
Pid:    323716
CWD:    /users/home/aes38/Rydberg/new/water/complex/lcao/firstext
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 5 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 5

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   3.258579   3.285722   3.526752 

Residual maximum components:

         1          2          3          4          5 
 0.000377c  0.000566c   0.440312   0.525292    0.36475 
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   1.706516   1.774259   1.848548 

Residual maximum components:

         1          2          3          4          5 
  0.00038c  0.000554c   0.337214   0.375158   0.341094 
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.930289   1.017823   1.285918 

Residual maximum components:

         1          2          3          4          5 
 0.000379c  0.000524c   0.342548   0.368796   0.256412 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.486761   0.528131   1.219481 

Residual maximum components:

         1          2          3          4          5 
 0.000377c  0.000519c   0.243675   0.339305   0.222941 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.244471   0.334129   0.980240 

Residual maximum components:

         1          2          3          4          5 
 0.000378c  0.000516c   0.174136   0.108585    0.29389 
Dimensionality of Krylov space: 20

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.111673   0.244657   0.515689 

Residual maximum components:

         1          2          3          4          5 
 0.000375c  0.000488c   0.126448   0.095698   0.220292 
Dimensionality of Krylov space: 23

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.052686   0.164145   0.409510 

Residual maximum components:

         1          2          3          4          5 
 0.000377c   0.00044c   0.095871   0.140507   0.091003 
Dimensionality of Krylov space: 26

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.023476   0.056711   0.363950 

Residual maximum components:

         1          2          3          4          5 
 0.000383c  0.000442c   0.084634   0.075892   0.088863 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.008985   0.022854   0.306384 

Residual maximum components:

         1          2          3          4          5 
 0.000382c  0.000441c    0.06093   0.050319   0.146125 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.003289   0.007939   0.103128 

Residual maximum components:

         1          2          3          4          5 
 0.000381c  0.000446c    0.02703   0.029393   0.083804 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.001188   0.002827   0.050416 

Residual maximum components:

         1          2          3          4          5 
 0.000378c  0.000449c   0.011883   0.014514   0.072268 
Dimensionality of Krylov space: 38

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000416   0.001035   0.024184 

Residual maximum components:

         1          2          3          4          5 
 0.000379c   0.00045c   0.006682    0.00984   0.039654 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000133   0.000321   0.009408 

Residual maximum components:

         1          2          3          4          5 
 0.000381c  0.000447c    0.00409   0.010299   0.034662 
Dimensionality of Krylov space: 44

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000044   0.000105   0.002703 

Residual maximum components:

         1          2          3          4          5 
 0.000383c  0.000442c   0.002031    0.00425   0.021645 
Dimensionality of Krylov space: 47

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000014   0.000034   0.000692 

Residual maximum components:

         1          2          3          4          5 
 0.000377c  0.000441c   0.001356    0.00179   0.008867 
Dimensionality of Krylov space: 50

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000004   0.000012   0.000173 

Residual maximum components:

         1          2          3          4          5 
 0.000376c  0.000441c  0.000727c   0.001044   0.004499 
Dimensionality of Krylov space: 52

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000004   0.000004   0.000047 

Residual maximum components:

         1          2          3          4          5 
 0.000374c  0.000441c  0.000924c  0.000771c   0.002654 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000004   0.000004   0.000017 

Residual maximum components:

         1          2          3          4          5 
 0.000375c  0.000439c  0.000808c  0.000786c   0.001434 
Dimensionality of Krylov space: 54

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000002   0.000004   0.000004   0.000006 

Residual maximum components:

         1          2          3          4          5 
 0.000373c   0.00044c   0.001025  0.000798c  0.000705c 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000001   0.000002   0.000004   0.000006 

Residual maximum components:

         1          2          3          4          5 
 0.000374c  0.000606c  0.000439c  0.000799c  0.000718c 
Memory usage: 710.15 MiB
Date: Wed Aug  9 02:45:13 2023
