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

User:   aes38@compute-54
Date:   Wed Aug  9 02:30:48 2023
Arch:   x86_64
Pid:    443362
CWD:    /users/home/aes38/Rydberg/new/ammonia/complex/lcao/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 7 lowest eigenpairs as recovered from previous calculation.
Dimensionality of Krylov space: 7

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.060402   2.665816   2.799953   2.905455   3.049728   3.120279 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00036c   0.051715   0.347531   0.336645   0.241393   0.342611     0.3156 
Dimensionality of Krylov space: 13

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.076233   1.445686   1.468325   1.511599   1.790718   1.994788 

Residual maximum components:

         1          2          3          4          5          6          7 
  0.00036c   0.025084   0.211461   0.257616    0.22342   0.456505   0.374249 
Dimensionality of Krylov space: 19

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.079802   0.764831   0.901610   0.947000   1.015515   1.319866 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000362c   0.013758   0.345214   0.220316   0.331434   0.193662   0.203135 
Dimensionality of Krylov space: 25

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.081004   0.331463   0.440221   0.490644   0.690924   0.918585 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000363c   0.013157   0.214736    0.21437   0.204132   0.259561   0.188858 
Dimensionality of Krylov space: 31

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.081635   0.145113   0.239989   0.300997   0.424584   0.472383 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000363c   0.010209   0.108389   0.126281   0.080352   0.266508   0.214387 
Dimensionality of Krylov space: 37

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.082013   0.052172   0.124891   0.166838   0.188823   0.238740 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000365c   0.008051   0.076745   0.107928   0.140044   0.147455   0.172774 
Dimensionality of Krylov space: 43

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.082237   0.014692   0.043145   0.085294   0.110749   0.171403 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000365c   0.005711   0.035624   0.051248   0.045967   0.040193   0.045825 
Dimensionality of Krylov space: 49

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.082310  -0.003303   0.016292   0.048970   0.064774   0.110857 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000364c    0.00269   0.033962   0.042824   0.055393   0.087422    0.07123 
Dimensionality of Krylov space: 55

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.082341  -0.013202   0.004535   0.013984   0.023774   0.053249 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000358c   0.001219   0.023357   0.028752   0.033027   0.058316   0.054604 
Dimensionality of Krylov space: 61

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.082353  -0.017993   0.001435   0.005208   0.008191   0.014946 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000357c  0.000671c   0.014592   0.014868   0.023826   0.042216   0.041931 
Dimensionality of Krylov space: 66

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111008  -0.082353  -0.019282   0.000432   0.001786   0.002491   0.004241 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000359c   0.00058c    0.00792   0.005891   0.017342   0.017516   0.021679 
Dimensionality of Krylov space: 71

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111009  -0.082354  -0.019726   0.000126   0.000468   0.000760   0.001006 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000361c  0.000566c    0.00379    0.00305    0.00618   0.011209   0.007522 
Dimensionality of Krylov space: 76

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111009  -0.082354  -0.019847   0.000026   0.000110   0.000173   0.000312 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000367c  0.000595c   0.002201   0.001454     0.0039    0.00387   0.004101 
Dimensionality of Krylov space: 81

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111009  -0.082354  -0.019896   0.000007   0.000030   0.000040   0.000089 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000358c  0.000604c   0.001086   0.00077c    0.00169   0.001742   0.002596 
Dimensionality of Krylov space: 85

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111009  -0.082354  -0.019912   0.000007   0.000008   0.000013   0.000025 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000358c  0.000606c  0.000697c  0.000694c  0.000827c  0.000931c   0.001775 
Dimensionality of Krylov space: 86

Eigenvalues:

         1          2          3          4          5          6          7 
 -0.111009  -0.082354  -0.019912   0.000006   0.000007   0.000008   0.000013 

Residual maximum components:

         1          2          3          4          5          6          7 
 0.000358c  0.000607c  0.000748c  0.000966c  0.000676c   0.00082c  0.000928c 
Memory usage: 773.67 MiB
Date: Wed Aug  9 03:08:04 2023
