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

User:   aes38@compute-20
Date:   Wed Aug  9 01:21:08 2023
Arch:   x86_64
Pid:    209506
CWD:    /users/home/aes38/Rydberg/new/ammonia/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 
 -0.152728   2.543659   2.695893   2.839365   2.989805   3.117890   3.154880   3.285699 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.075055   0.439421   0.372289   0.512106   0.332328    0.47103   0.477087   0.443032 
Dimensionality of Krylov space: 16

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.163003   1.262616   1.385017   1.524657   1.629005   1.647369   1.708738   2.321070 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.038852   0.364011   0.354047   0.344884   0.384668   0.271942   0.401759   0.230385 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.165793   0.685077   0.786459   0.945454   1.051743   1.078068   1.160778   1.825234 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.028947   0.227876     0.3069   0.297546   0.388815   0.222296   0.217984   0.412133 
Dimensionality of Krylov space: 32

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.167122   0.255235   0.448179   0.460363   0.623829   0.694593   0.854446   1.177718 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.018899   0.165869    0.15841   0.249885   0.270137   0.161458   0.248194   0.379182 
Dimensionality of Krylov space: 40

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168121   0.073064   0.196706   0.289571   0.305939   0.405218   0.490262   0.627390 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.006202   0.128147   0.199475   0.100204   0.177127   0.259027   0.201454   0.264621 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168383   0.013128   0.043516   0.112336   0.157333   0.209256   0.295515   0.330648 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.003346   0.072941   0.091926   0.096893   0.122537    0.15339   0.115392   0.089035 
Dimensionality of Krylov space: 56

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168459  -0.003823   0.003592   0.042023   0.056615   0.087027   0.182775   0.279900 

Residual maximum components:

         1          2          3          4          5          6          7          8 
  0.001935   0.030708    0.05369   0.073199    0.04642   0.088001   0.095432   0.043326 
Dimensionality of Krylov space: 64

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168473  -0.030881  -0.019157   0.006838   0.027048   0.042292   0.110626   0.150536 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000887c   0.053164   0.046141   0.031257    0.05484    0.06124   0.142584   0.137378 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168474  -0.070157  -0.054935   0.001337   0.005558   0.009713   0.023579   0.074804 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000892c   0.026126   0.047125   0.014024   0.017714   0.029789   0.042529   0.093148 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168475  -0.076440  -0.074220   0.000236   0.000774   0.002055   0.005393   0.014654 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000706c     0.0088    0.01865   0.004677   0.007251   0.018594   0.027408   0.049164 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168475  -0.076924  -0.076579   0.000040   0.000207   0.000544   0.000891   0.003363 

Residual maximum components:

         1          2          3          4          5          6          7          8 
   0.0007c   0.004919   0.008316   0.002511   0.003846   0.009352   0.012461   0.015325 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168475  -0.077074  -0.076974   0.000007   0.000044   0.000092   0.000144   0.000687 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000706c     0.0033   0.003676   0.001447   0.002031   0.004644   0.004538   0.008973 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168475  -0.077145  -0.077050  -0.000015   0.000000   0.000006   0.000028   0.000122 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000668c   0.001636   0.001137   0.001574  0.000659c  0.000932c   0.002484   0.003538 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168475  -0.077170  -0.077066  -0.000034  -0.000003   0.000003   0.000010   0.000025 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000609c  0.000991c  0.000753c  0.000916c  0.000757c   0.00077c  0.000883c    0.00171 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6          7          8 
 -0.168475  -0.077172  -0.077066  -0.000035  -0.000003   0.000003   0.000005   0.000011 

Residual maximum components:

         1          2          3          4          5          6          7          8 
 0.000604c  0.000806c  0.000671c  0.000881c  0.000756c  0.000808c  0.000794c  0.000691c 
Memory usage: 770.88 MiB
Date: Wed Aug  9 01:57:56 2023
