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

User:   aes38@compute-86
Date:   Wed Aug  9 02:31:01 2023
Arch:   x86_64
Pid:    250555
CWD:    /users/home/aes38/Rydberg/new/formaldehyde/complex/lcao/thirdext
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 9 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 9

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.398574  -0.390369   2.934800   2.949363   3.014950   3.127768   3.151544   3.196666   3.316986 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.016551  0.000388c   0.282061    0.25894   0.342297   0.340638   0.319395   0.321392   0.398833 
Dimensionality of Krylov space: 17

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399260  -0.390369   1.549576   1.569737   1.655554   1.745821   1.801078   1.849468   2.081402 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.009865  0.000369c    0.20454   0.251103   0.288519   0.228469   0.236539   0.271245   0.387833 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399482  -0.390369   0.871425   0.910347   0.944873   1.030574   1.046323   1.099942   1.288707 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.008649  0.000364c   0.275906   0.211954   0.305098   0.225802   0.281178   0.159988   0.210914 
Dimensionality of Krylov space: 33

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399559  -0.390369   0.455004   0.484328   0.519700   0.555965   0.576467   0.624903   0.933994 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.003277  0.000353c   0.337046   0.231307   0.204539   0.196458   0.353104   0.202045   0.158703 
Dimensionality of Krylov space: 41

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399585  -0.390369   0.174180   0.215500   0.220817   0.271045   0.273206   0.340498   0.632998 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001687  0.000351c   0.104133   0.144486   0.112654   0.139453   0.135604   0.162937   0.170632 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399593  -0.390369   0.064359   0.087443   0.095165   0.127196   0.130994   0.176389   0.436964 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
  0.001232  0.000344c   0.054657   0.067398   0.077618   0.080349   0.097081   0.096414   0.210711 
Dimensionality of Krylov space: 57

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369   0.025816   0.036054   0.048738   0.057736   0.068036   0.090121   0.294613 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000617c  0.000318c   0.042509   0.049525   0.063477   0.076785   0.080771   0.072732   0.110521 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369   0.002957   0.012485   0.019764   0.025093   0.031550   0.041414   0.084551 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000589c  0.000314c    0.02833   0.043838   0.047753   0.045326   0.051459   0.066318   0.118081 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369  -0.003228  -0.000582   0.004378   0.007724   0.011529   0.014545   0.017773 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000567c  0.000323c    0.02042   0.017553   0.021808    0.02633   0.026704   0.021182     0.0555 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369  -0.012888  -0.002921   0.001478   0.002405   0.004644   0.006355   0.006861 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000538c  0.000333c    0.03349   0.013386   0.012749   0.014523   0.026932   0.018046   0.026088 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369  -0.035326  -0.003628   0.000513   0.000713   0.001446   0.002313   0.002595 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000548c   0.00034c    0.05776   0.010958   0.006908   0.008551    0.01842   0.012901   0.012254 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369  -0.053329  -0.004187   0.000148   0.000202   0.000381   0.000794   0.000958 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000528c  0.000342c   0.031046   0.007492    0.00373   0.003638   0.007737   0.006746   0.007983 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399596  -0.390369  -0.058450  -0.004570  -0.000026   0.000076   0.000109   0.000258   0.000343 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000523c  0.000348c    0.01096   0.005687   0.002198   0.001863   0.003185   0.003973   0.004725 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059567  -0.004976  -0.000109   0.000034   0.000055   0.000073   0.000128 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000497c  0.000366c   0.005455   0.007637   0.002805   0.001536   0.001514   0.002381    0.00276 
Dimensionality of Krylov space: 113

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059737  -0.006581  -0.000506   0.000009   0.000014   0.000029   0.000060 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000498c  0.000383c   0.003711   0.010265   0.007333    0.00159   0.001309   0.001161   0.001224 
Dimensionality of Krylov space: 120

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059891  -0.008656  -0.002187  -0.000012   0.000003   0.000018   0.000045 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000502c  0.000387c   0.002509   0.007968   0.006844  0.000919c  0.000833c  0.000738c  0.000812c 
Dimensionality of Krylov space: 123

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059949  -0.009403  -0.002673  -0.000012   0.000001   0.000013   0.000040 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000502c   0.00039c   0.001019   0.005133   0.004094  0.000895c  0.000766c  0.000611c  0.000937c 
Dimensionality of Krylov space: 126

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059966  -0.009616  -0.002794  -0.000012  -0.000003   0.000009   0.000036 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000501c   0.00038c  0.000767c   0.002059   0.001907  0.000916c  0.000753c   0.00082c  0.000658c 
Dimensionality of Krylov space: 128

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059966  -0.009686  -0.002829  -0.000013  -0.000005   0.000008   0.000035 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000489c   0.00038c  0.000693c   0.001409   0.001334  0.000904c   0.00079c  0.000582c  0.000931c 
Dimensionality of Krylov space: 130

Eigenvalues:

         1          2          3          4          5          6          7          8          9 
 -0.399597  -0.390369  -0.059966  -0.009710  -0.002841  -0.000013  -0.000007   0.000007   0.000034 

Residual maximum components:

         1          2          3          4          5          6          7          8          9 
 0.000509c  0.000379c  0.000719c  0.000993c  0.000942c   0.00086c  0.000605c    0.0006c  0.000464c 
Memory usage: 770.12 MiB
Date: Wed Aug  9 03:25:10 2023
