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

User:   aes38@compute-86
Date:   Wed Aug  9 02:30:57 2023
Arch:   x86_64
Pid:    250560
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/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 
  0.000002   0.000003   2.884353   2.981806   3.078398 

Residual maximum components:

         1          2          3          4          5 
 0.000489c  0.000571c   0.314474   0.286199   0.313528 
Dimensionality of Krylov space: 8

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   1.579277   1.655204   1.757302 

Residual maximum components:

         1          2          3          4          5 
 0.000486c  0.000573c   0.231557   0.250694   0.173092 
Dimensionality of Krylov space: 11

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.974506   1.061719   1.499544 

Residual maximum components:

         1          2          3          4          5 
 0.000487c  0.000576c   0.164457   0.188147   0.130952 
Dimensionality of Krylov space: 14

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.598456   0.739724   1.306598 

Residual maximum components:

         1          2          3          4          5 
 0.000489c   0.00057c   0.191209   0.216706   0.124921 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.348287   0.470097   0.908986 

Residual maximum components:

         1          2          3          4          5 
 0.000492c  0.000572c   0.141844   0.237054   0.168739 
Dimensionality of Krylov space: 20

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.164513   0.187072   0.563983 

Residual maximum components:

         1          2          3          4          5 
 0.000498c   0.00058c   0.118637   0.143201   0.212954 
Dimensionality of Krylov space: 23

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.062738   0.072467   0.303582 

Residual maximum components:

         1          2          3          4          5 
 0.000519c  0.000583c   0.076389   0.110698   0.184264 
Dimensionality of Krylov space: 26

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.023368   0.034766   0.139080 

Residual maximum components:

         1          2          3          4          5 
 0.000531c  0.000572c   0.050871   0.070125   0.105016 
Dimensionality of Krylov space: 29

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.008735   0.014401   0.066859 

Residual maximum components:

         1          2          3          4          5 
 0.000524c  0.000558c    0.02448   0.036496   0.083416 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.003126   0.004516   0.023493 

Residual maximum components:

         1          2          3          4          5 
 0.000526c   0.00055c   0.023078   0.031404   0.063268 
Dimensionality of Krylov space: 35

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000976   0.001448   0.008516 

Residual maximum components:

         1          2          3          4          5 
  0.00052c  0.000545c   0.012121   0.018005   0.032486 
Dimensionality of Krylov space: 38

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000294   0.000484   0.002978 

Residual maximum components:

         1          2          3          4          5 
 0.000509c  0.000538c   0.006297   0.009945   0.023371 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000095   0.000166   0.000945 

Residual maximum components:

         1          2          3          4          5 
 0.000492c  0.000541c   0.003412   0.005847    0.01169 
Dimensionality of Krylov space: 44

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000029   0.000053   0.000270 

Residual maximum components:

         1          2          3          4          5 
 0.000461c  0.000544c   0.001794   0.002498   0.004985 
Dimensionality of Krylov space: 47

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000008   0.000017   0.000084 

Residual maximum components:

         1          2          3          4          5 
 0.000454c  0.000538c  0.000739c   0.001301   0.002633 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000006   0.000008   0.000031 

Residual maximum components:

         1          2          3          4          5 
 0.000448c  0.000499c   0.00094c  0.000768c   0.001757 
Dimensionality of Krylov space: 50

Eigenvalues:

         1          2          3          4          5 
  0.000002   0.000003   0.000006   0.000008   0.000011 

Residual maximum components:

         1          2          3          4          5 
 0.000436c   0.00049c  0.000935c  0.000732c  0.000984c 
Memory usage: 769.96 MiB
Date: Wed Aug  9 02:53:56 2023
