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

User:   aes38@compute-21
Date:   Wed Aug  9 01:21:25 2023
Arch:   x86_64
Pid:    206854
CWD:    /users/home/aes38/Rydberg/new/ethylene/reallcao/secondext
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 6 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 6

Eigenvalues:

         1          2          3          4          5          6 
 -0.239361   2.486381   2.584462   2.652937   2.715642   2.824352 

Residual maximum components:

         1          2          3          4          5          6 
  0.024917   0.260437   0.272905   0.281549   0.281002   0.336463 
Dimensionality of Krylov space: 12

Eigenvalues:

         1          2          3          4          5          6 
 -0.241062   1.311750   1.429867   1.537229   1.561309   1.686749 

Residual maximum components:

         1          2          3          4          5          6 
  0.015811   0.209456   0.210622    0.21433   0.253434    0.25525 
Dimensionality of Krylov space: 18

Eigenvalues:

         1          2          3          4          5          6 
 -0.241668   0.918071   0.950636   1.050162   1.253170   1.393034 

Residual maximum components:

         1          2          3          4          5          6 
  0.007926   0.190739   0.174802   0.135075   0.296067   0.130654 
Dimensionality of Krylov space: 24

Eigenvalues:

         1          2          3          4          5          6 
 -0.241838   0.622345   0.741458   0.807861   0.906874   0.965216 

Residual maximum components:

         1          2          3          4          5          6 
  0.004663   0.149028     0.1789    0.12843   0.150057   0.101719 
Dimensionality of Krylov space: 30

Eigenvalues:

         1          2          3          4          5          6 
 -0.241895   0.348432   0.493486   0.548652   0.598730   0.714421 

Residual maximum components:

         1          2          3          4          5          6 
  0.002395   0.218505   0.203023    0.13648   0.177183   0.063353 
Dimensionality of Krylov space: 36

Eigenvalues:

         1          2          3          4          5          6 
 -0.241909   0.153115   0.244631   0.339265   0.498893   0.615649 

Residual maximum components:

         1          2          3          4          5          6 
  0.001497   0.116768   0.146355   0.182053   0.115245   0.159676 
Dimensionality of Krylov space: 42

Eigenvalues:

         1          2          3          4          5          6 
 -0.241914   0.075805   0.113114   0.138628   0.414677   0.526249 

Residual maximum components:

         1          2          3          4          5          6 
  0.001101   0.068515   0.083772   0.077049   0.186115   0.052594 
Dimensionality of Krylov space: 48

Eigenvalues:

         1          2          3          4          5          6 
 -0.241916   0.028608   0.051403   0.087367   0.230966   0.463253 

Residual maximum components:

         1          2          3          4          5          6 
 0.000589c   0.072195   0.050137   0.087955   0.115723   0.078513 
Dimensionality of Krylov space: 53

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.011214   0.022119   0.058961   0.159257   0.259279 

Residual maximum components:

         1          2          3          4          5          6 
 0.000204c   0.034594   0.028854   0.061671   0.020931   0.121159 
Dimensionality of Krylov space: 58

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.004084   0.006302   0.029075   0.158158   0.192305 

Residual maximum components:

         1          2          3          4          5          6 
  0.00019c   0.021383   0.027719   0.034852   0.012618    0.08336 
Dimensionality of Krylov space: 63

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.001042   0.002030   0.008542   0.110789   0.147440 

Residual maximum components:

         1          2          3          4          5          6 
 0.000154c   0.009918   0.017437   0.027955   0.086293   0.051424 
Dimensionality of Krylov space: 68

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000275   0.000553   0.002187   0.075996   0.109488 

Residual maximum components:

         1          2          3          4          5          6 
 0.000147c   0.004733   0.010923    0.01312   0.099165    0.02838 
Dimensionality of Krylov space: 73

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000068   0.000172   0.000719   0.030264   0.105650 

Residual maximum components:

         1          2          3          4          5          6 
 0.000148c   0.002819   0.005433   0.007679   0.068138   0.018849 
Dimensionality of Krylov space: 78

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000020   0.000047   0.000215   0.010756   0.100857 

Residual maximum components:

         1          2          3          4          5          6 
 0.000148c   0.001496   0.002889   0.003737   0.030777   0.034801 
Dimensionality of Krylov space: 83

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000006   0.000013   0.000057   0.003202   0.077094 

Residual maximum components:

         1          2          3          4          5          6 
 0.000144c  0.000853c   0.001374   0.001868   0.013643   0.033103 
Dimensionality of Krylov space: 87

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000004   0.000006   0.000017   0.000926   0.066773 

Residual maximum components:

         1          2          3          4          5          6 
 0.000135c   0.00067c  0.000756c   0.001053   0.007823   0.022925 
Dimensionality of Krylov space: 90

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000004   0.000005   0.000006   0.000246   0.063487 

Residual maximum components:

         1          2          3          4          5          6 
  0.00013c  0.000645c  0.000797c   0.00079c   0.003734    0.01397 
Dimensionality of Krylov space: 92

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000004   0.000006   0.000062   0.062368 

Residual maximum components:

         1          2          3          4          5          6 
  0.00013c   0.00045c  0.000612c  0.000782c    0.00239   0.008148 
Dimensionality of Krylov space: 94

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000004   0.000006   0.000016   0.061819 

Residual maximum components:

         1          2          3          4          5          6 
 0.000131c  0.000448c  0.000604c  0.000835c   0.001053   0.004392 
Dimensionality of Krylov space: 96

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000004   0.000004   0.000006   0.061625 

Residual maximum components:

         1          2          3          4          5          6 
 0.000131c  0.000378c  0.000532c  0.000511c  0.000818c   0.001993 
Dimensionality of Krylov space: 97

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000003   0.000004   0.000006   0.061543 

Residual maximum components:

         1          2          3          4          5          6 
 0.000129c  0.000456c  0.000611c  0.000606c  0.000743c   0.001749 
Dimensionality of Krylov space: 98

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000003   0.000004   0.000006   0.061497 

Residual maximum components:

         1          2          3          4          5          6 
 0.000125c  0.000469c  0.000543c  0.000573c  0.000886c   0.001569 
Dimensionality of Krylov space: 99

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000003   0.000004   0.000005   0.061456 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c  0.000481c  0.000483c  0.000578c   0.00077c   0.001881 
Dimensionality of Krylov space: 100

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000003   0.000003   0.000004   0.000005   0.061382 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c  0.000516c  0.000472c  0.000572c   0.00084c   0.003816 
Dimensionality of Krylov space: 101

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.056460 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c  0.000437c  0.000479c  0.000572c  0.000877c   0.057255 
Dimensionality of Krylov space: 102

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.028272 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c  0.000409c  0.000466c  0.000567c  0.000846c   0.041311 
Dimensionality of Krylov space: 103

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.007829 

Residual maximum components:

         1          2          3          4          5          6 
 0.000124c  0.000369c  0.000438c  0.000546c  0.000877c   0.026494 
Dimensionality of Krylov space: 104

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.002201 

Residual maximum components:

         1          2          3          4          5          6 
 0.000124c   0.00039c  0.000462c  0.000537c   0.00087c    0.01296 
Dimensionality of Krylov space: 105

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.000584 

Residual maximum components:

         1          2          3          4          5          6 
 0.000124c  0.000372c  0.000421c  0.000548c  0.000863c   0.006879 
Dimensionality of Krylov space: 106

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.000174 

Residual maximum components:

         1          2          3          4          5          6 
 0.000124c  0.000402c  0.000429c  0.000525c  0.000866c   0.003869 
Dimensionality of Krylov space: 107

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.000051 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c  0.000366c  0.000386c  0.000527c  0.000863c   0.002254 
Dimensionality of Krylov space: 108

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.000016 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c   0.00044c  0.000444c  0.000514c   0.00088c   0.001385 
Dimensionality of Krylov space: 109

Eigenvalues:

         1          2          3          4          5          6 
 -0.241918   0.000002   0.000003   0.000004   0.000005   0.000006 

Residual maximum components:

         1          2          3          4          5          6 
 0.000123c  0.000398c  0.000405c  0.000528c  0.000756c  0.000903c 
Memory usage: 774.45 MiB
Date: Wed Aug  9 02:08:22 2023
