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

User:   aes38@compute-22
Date:   Wed Aug  9 01:21:14 2023
Arch:   x86_64
Pid:    212299
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/reallcao/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   2.776395   2.920611   3.139811   3.249616 

Residual maximum components:

         1          2          3          4          5 
 0.000575c   0.357468   0.415133    0.42765   0.383167 
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5 
  0.000001   1.645998   1.732816   2.382860   2.675398 

Residual maximum components:

         1          2          3          4          5 
 0.000588c    0.30576   0.257133   0.426562   0.343786 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.931144   1.087012   1.350586   1.601464 

Residual maximum components:

         1          2          3          4          5 
 0.000592c   0.217868   0.215013   0.295138   0.301485 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.548831   0.701260   1.020859   1.307089 

Residual maximum components:

         1          2          3          4          5 
 0.000593c   0.201022   0.260666   0.204319   0.233386 
Dimensionality of Krylov space: 21

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.323582   0.386493   0.674406   0.794081 

Residual maximum components:

         1          2          3          4          5 
 0.000591c   0.206512   0.164528   0.177104   0.339585 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.148085   0.183576   0.406182   0.506767 

Residual maximum components:

         1          2          3          4          5 
 0.000592c   0.129359   0.101193   0.247915   0.225018 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.063215   0.087466   0.169503   0.255314 

Residual maximum components:

         1          2          3          4          5 
 0.000584c   0.090783   0.102443   0.130038   0.182989 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.024682   0.035831   0.077655   0.113261 

Residual maximum components:

         1          2          3          4          5 
 0.000567c   0.050882   0.064428   0.082935   0.131639 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.010971   0.014008   0.035906   0.052832 

Residual maximum components:

         1          2          3          4          5 
 0.000563c   0.035651   0.040004   0.079825   0.133068 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.003098   0.004580   0.011523   0.019011 

Residual maximum components:

         1          2          3          4          5 
 0.000577c   0.027781   0.029942   0.038043   0.067579 
Dimensionality of Krylov space: 45

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000752   0.001292   0.003320   0.007627 

Residual maximum components:

         1          2          3          4          5 
 0.000571c   0.008258   0.012527   0.019333   0.033813 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000220   0.000329   0.001114   0.002936 

Residual maximum components:

         1          2          3          4          5 
 0.000546c    0.00466   0.005399   0.013087   0.012811 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000071   0.000108   0.000330   0.000814 

Residual maximum components:

         1          2          3          4          5 
 0.000542c   0.002621   0.003514   0.005165   0.009669 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000019   0.000039   0.000103   0.000241 

Residual maximum components:

         1          2          3          4          5 
 0.000535c   0.001125   0.002019   0.002568    0.00664 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000006   0.000011   0.000033   0.000077 

Residual maximum components:

         1          2          3          4          5 
 0.000526c   0.00077c   0.001194   0.001528   0.003321 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000006   0.000010   0.000026 

Residual maximum components:

         1          2          3          4          5 
  0.00053c  0.000788c  0.000749c   0.001162   0.001898 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5 
  0.000001   0.000003   0.000003   0.000006   0.000009 

Residual maximum components:

         1          2          3          4          5 
  0.00054c  0.000554c  0.000586c  0.000734c  0.000856c 
Memory usage: 767.07 MiB
Date: Wed Aug  9 01:48:10 2023
